# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a2903df2-7cb0-4689-b5ce-851a9216dabf/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 K2WSe4 / Pnma (62) / materials id 18138](https://mdr.nims.go.jp/datasets/8e6e0530-b16e-48ce-aaff-6bcada21cff6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.755869560000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.074758750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.451877720000001 ] # c points: - symbol: K # 1 coordinates: [ 0.549551610000000, 0.250000000000000, 0.847207590000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.450448390000000, 0.750000000000000, 0.152792410000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.049551610000000, 0.250000000000000, 0.652792410000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.950448390000000, 0.750000000000000, 0.347207590000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.842511810000000, 0.250000000000000, 0.113970590000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.157488190000000, 0.750000000000000, 0.886029410000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.342511810000000, 0.250000000000000, 0.386029410000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.657488190000000, 0.750000000000000, 0.613970590000000 ] mass: 39.098300 - symbol: Se # 9 coordinates: [ 0.781440570000000, 0.750000000000000, 0.116242240000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.281440570000000, 0.750000000000000, 0.383757760000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.718559430000000, 0.250000000000000, 0.616242240000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.981624180000000, 0.250000000000000, 0.384179920000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.481624180000000, 0.250000000000000, 0.115820080000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.518375820000000, 0.750000000000000, 0.884179920000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.642830300000000, 0.512095760000000, 0.358820460000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.018375820000000, 0.750000000000000, 0.615820080000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.142830300000000, 0.987904240000000, 0.141179540000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.857169700000000, 0.487904240000000, 0.858820460000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.642830300000000, 0.987904240000000, 0.358820460000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.357169700000000, 0.012095760000000, 0.641179540000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.857169700000000, 0.012095760000000, 0.858820460000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.142830300000000, 0.512095760000000, 0.141179540000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.357169700000000, 0.487904240000000, 0.641179540000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.218559430000000, 0.250000000000000, 0.883757760000000 ] mass: 78.960000 - symbol: W # 25 coordinates: [ 0.249655960000000, 0.250000000000000, 0.068710440000000 ] mass: 183.840000 - symbol: W # 26 coordinates: [ 0.250344040000000, 0.750000000000000, 0.568710440000000 ] mass: 183.840000 - symbol: W # 27 coordinates: [ 0.749655960000000, 0.250000000000000, 0.431289560000000 ] mass: 183.840000 - symbol: W # 28 coordinates: [ 0.750344040000000, 0.750000000000000, 0.931289560000000 ] mass: 183.840000 reciprocal_lattice: # without 2pi - [ 0.102502395491233, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.141347575986248, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.080309172840159 ] # c*unit_cell: lattice: - [ 9.755869560000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.074758750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.451877720000001 ] # c points: - symbol: K # 1 coordinates: [ 0.549551610000000, 0.250000000000000, 0.847207590000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.450448390000000, 0.750000000000000, 0.152792410000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.049551610000000, 0.250000000000000, 0.652792410000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.950448390000000, 0.750000000000000, 0.347207590000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.842511810000000, 0.250000000000000, 0.113970590000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.157488190000000, 0.750000000000000, 0.886029410000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.342511810000000, 0.250000000000000, 0.386029410000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.657488190000000, 0.750000000000000, 0.613970590000000 ] mass: 39.098300 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.781440570000000, 0.750000000000000, 0.116242240000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.281440570000000, 0.750000000000000, 0.383757760000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.718559430000000, 0.250000000000000, 0.616242240000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.981624180000000, 0.250000000000000, 0.384179920000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.481624180000000, 0.250000000000000, 0.115820080000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.518375820000000, 0.750000000000000, 0.884179920000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.642830300000000, 0.512095760000000, 0.358820460000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.018375820000000, 0.750000000000000, 0.615820080000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.142830300000000, 0.987904240000000, 0.141179540000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.857169700000000, 0.487904240000000, 0.858820460000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.642830300000000, 0.987904240000000, 0.358820460000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.357169700000000, 0.012095760000000, 0.641179540000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.857169700000000, 0.012095760000000, 0.858820460000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.142830300000000, 0.512095760000000, 0.141179540000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.357169700000000, 0.487904240000000, 0.641179540000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.218559430000000, 0.250000000000000, 0.883757760000000 ] mass: 78.960000 reduced_to: 24 - symbol: W # 25 coordinates: [ 0.249655960000000, 0.250000000000000, 0.068710440000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 26 coordinates: [ 0.250344040000000, 0.750000000000000, 0.568710440000000 ] mass: 183.840000 reduced_to: 26 - symbol: W # 27 coordinates: [ 0.749655960000000, 0.250000000000000, 0.431289560000000 ] mass: 183.840000 reduced_to: 27 - symbol: W # 28 coordinates: [ 0.750344040000000, 0.750000000000000, 0.931289560000000 ] mass: 183.840000 reduced_to: 28supercell: lattice: - [ 19.511739120000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.149517500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.451877720000001 ] # c points: - symbol: K # 1 coordinates: [ 0.274775805000000, 0.125000000000000, 0.847207590000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.774775805000000, 0.125000000000000, 0.847207590000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.274775805000000, 0.625000000000000, 0.847207590000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.774775805000000, 0.625000000000000, 0.847207590000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.225224195000000, 0.375000000000000, 0.152792410000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.725224195000000, 0.375000000000000, 0.152792410000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.225224195000000, 0.875000000000000, 0.152792410000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.725224195000000, 0.875000000000000, 0.152792410000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.024775805000000, 0.125000000000000, 0.652792410000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.524775805000000, 0.125000000000000, 0.652792410000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.024775805000000, 0.625000000000000, 0.652792410000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.524775805000000, 0.625000000000000, 0.652792410000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.475224195000000, 0.375000000000000, 0.347207590000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.975224195000000, 0.375000000000000, 0.347207590000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.475224195000000, 0.875000000000000, 0.347207590000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.975224195000000, 0.875000000000000, 0.347207590000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.421255905000000, 0.125000000000000, 0.113970590000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.921255905000000, 0.125000000000000, 0.113970590000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.421255905000000, 0.625000000000000, 0.113970590000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.921255905000000, 0.625000000000000, 0.113970590000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.078744095000000, 0.375000000000000, 0.886029410000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.578744095000000, 0.375000000000000, 0.886029410000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.078744095000000, 0.875000000000000, 0.886029410000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.578744095000000, 0.875000000000000, 0.886029410000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 25 coordinates: [ 0.171255905000000, 0.125000000000000, 0.386029410000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.671255905000000, 0.125000000000000, 0.386029410000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.171255905000000, 0.625000000000000, 0.386029410000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.671255905000000, 0.625000000000000, 0.386029410000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.328744095000000, 0.375000000000000, 0.613970590000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.828744095000000, 0.375000000000000, 0.613970590000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 31 coordinates: [ 0.328744095000000, 0.875000000000000, 0.613970590000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 32 coordinates: [ 0.828744095000000, 0.875000000000000, 0.613970590000000 ] mass: 39.098300 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.390720285000000, 0.375000000000000, 0.116242240000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.890720285000000, 0.375000000000000, 0.116242240000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.390720285000000, 0.875000000000000, 0.116242240000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.890720285000000, 0.875000000000000, 0.116242240000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.140720285000000, 0.375000000000000, 0.383757760000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.640720285000000, 0.375000000000000, 0.383757760000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.140720285000000, 0.875000000000000, 0.383757760000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.640720285000000, 0.875000000000000, 0.383757760000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.359279715000000, 0.125000000000000, 0.616242240000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.859279715000000, 0.125000000000000, 0.616242240000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.359279715000000, 0.625000000000000, 0.616242240000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.859279715000000, 0.625000000000000, 0.616242240000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.490812090000000, 0.125000000000000, 0.384179920000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.990812090000000, 0.125000000000000, 0.384179920000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.490812090000000, 0.625000000000000, 0.384179920000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.990812090000000, 0.625000000000000, 0.384179920000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.240812090000000, 0.125000000000000, 0.115820080000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.740812090000000, 0.125000000000000, 0.115820080000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.240812090000000, 0.625000000000000, 0.115820080000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.740812090000000, 0.625000000000000, 0.115820080000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.259187910000000, 0.375000000000000, 0.884179920000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.759187910000000, 0.375000000000000, 0.884179920000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.259187910000000, 0.875000000000000, 0.884179920000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.759187910000000, 0.875000000000000, 0.884179920000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.321415150000000, 0.256047880000000, 0.358820460000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.821415150000000, 0.256047880000000, 0.358820460000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.321415150000000, 0.756047880000000, 0.358820460000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.821415150000000, 0.756047880000000, 0.358820460000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.009187910000000, 0.375000000000000, 0.615820080000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.509187910000000, 0.375000000000000, 0.615820080000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.009187910000000, 0.875000000000000, 0.615820080000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.509187910000000, 0.875000000000000, 0.615820080000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.071415150000000, 0.493952120000000, 0.141179540000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.571415150000000, 0.493952120000000, 0.141179540000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.071415150000000, 0.993952120000000, 0.141179540000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.571415150000000, 0.993952120000000, 0.141179540000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.428584850000000, 0.243952120000000, 0.858820460000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.928584850000000, 0.243952120000000, 0.858820460000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.428584850000000, 0.743952120000000, 0.858820460000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.928584850000000, 0.743952120000000, 0.858820460000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.321415150000000, 0.493952120000000, 0.358820460000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.821415150000000, 0.493952120000000, 0.358820460000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.321415150000000, 0.993952120000000, 0.358820460000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.821415150000000, 0.993952120000000, 0.358820460000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.178584850000000, 0.006047880000000, 0.641179540000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.678584850000000, 0.006047880000000, 0.641179540000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.178584850000000, 0.506047880000000, 0.641179540000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.678584850000000, 0.506047880000000, 0.641179540000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.428584850000000, 0.006047880000000, 0.858820460000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.928584850000000, 0.006047880000000, 0.858820460000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.428584850000000, 0.506047880000000, 0.858820460000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.928584850000000, 0.506047880000000, 0.858820460000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.071415150000000, 0.256047880000000, 0.141179540000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.571415150000000, 0.256047880000000, 0.141179540000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.071415150000000, 0.756047880000000, 0.141179540000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.571415150000000, 0.756047880000000, 0.141179540000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.178584850000000, 0.243952120000000, 0.641179540000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.678584850000000, 0.243952120000000, 0.641179540000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.178584850000000, 0.743952120000000, 0.641179540000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.678584850000000, 0.743952120000000, 0.641179540000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.109279715000000, 0.125000000000000, 0.883757760000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.609279715000000, 0.125000000000000, 0.883757760000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.109279715000000, 0.625000000000000, 0.883757760000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.609279715000000, 0.625000000000000, 0.883757760000000 ] mass: 78.960000 reduced_to: 93 - symbol: W # 97 coordinates: [ 0.124827980000000, 0.125000000000000, 0.068710440000000 ] mass: 183.840000 reduced_to: 97 - symbol: W # 98 coordinates: [ 0.624827980000000, 0.125000000000000, 0.068710440000000 ] mass: 183.840000 reduced_to: 97 - symbol: W # 99 coordinates: [ 0.124827980000000, 0.625000000000000, 0.068710440000000 ] mass: 183.840000 reduced_to: 97 - symbol: W # 100 coordinates: [ 0.624827980000000, 0.625000000000000, 0.068710440000000 ] mass: 183.840000 reduced_to: 97 - symbol: W # 101 coordinates: [ 0.125172020000000, 0.375000000000000, 0.568710440000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 102 coordinates: [ 0.625172020000000, 0.375000000000000, 0.568710440000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 103 coordinates: [ 0.125172020000000, 0.875000000000000, 0.568710440000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 104 coordinates: [ 0.625172020000000, 0.875000000000000, 0.568710440000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 105 coordinates: [ 0.374827980000000, 0.125000000000000, 0.431289560000000 ] mass: 183.840000 reduced_to: 105 - symbol: W # 106 coordinates: [ 0.874827980000000, 0.125000000000000, 0.431289560000000 ] mass: 183.840000 reduced_to: 105 - symbol: W # 107 coordinates: [ 0.374827980000000, 0.625000000000000, 0.431289560000000 ] mass: 183.840000 reduced_to: 105 - symbol: W # 108 coordinates: [ 0.874827980000000, 0.625000000000000, 0.431289560000000 ] mass: 183.840000 reduced_to: 105 - symbol: W # 109 coordinates: [ 0.375172020000000, 0.375000000000000, 0.931289560000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 110 coordinates: [ 0.875172020000000, 0.375000000000000, 0.931289560000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 111 coordinates: [ 0.375172020000000, 0.875000000000000, 0.931289560000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 112 coordinates: [ 0.875172020000000, 0.875000000000000, 0.931289560000000 ] mass: 183.840000 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.164163620000000, 0.000000000000000, -0.119734470000000 ] - [ 0.000000000000000, 1.465905760000000, 0.000000000000000 ] - [ -0.225831740000000, 0.000000000000000, 1.367651380000000 ]- # 2 (K) - [ 1.164163620000000, 0.000000000000000, -0.119734470000000 ] - [ 0.000000000000000, 1.465905760000000, 0.000000000000000 ] - [ -0.225831740000000, 0.000000000000000, 1.367651380000000 ]- # 3 (K) - [ 1.164163620000000, 0.000000000000000, 0.119734470000000 ] - [ 0.000000000000000, 1.465905760000000, 0.000000000000000 ] - [ 0.225831740000000, 0.000000000000000, 1.367651380000000 ]- # 4 (K) - [ 1.164163620000000, 0.000000000000000, 0.119734470000000 ] - [ 0.000000000000000, 1.465905760000000, 0.000000000000000 ] - [ 0.225831740000000, 0.000000000000000, 1.367651380000000 ]- # 5 (K) - [ 1.444422880000000, 0.000000000000000, -0.043576980000000 ] - [ 0.000000000000000, 1.183252760000000, 0.000000000000000 ] - [ 0.027101330000000, 0.000000000000000, 1.202589740000000 ]- # 6 (K) - [ 1.444422880000000, 0.000000000000000, -0.043576980000000 ] - [ 0.000000000000000, 1.183252760000000, 0.000000000000000 ] - [ 0.027101330000000, 0.000000000000000, 1.202589740000000 ]- # 7 (K) - [ 1.444422880000000, 0.000000000000000, 0.043576980000000 ] - [ 0.000000000000000, 1.183252760000000, 0.000000000000000 ] - [ -0.027101330000000, 0.000000000000000, 1.202589740000000 ]- # 8 (K) - [ 1.444422880000000, 0.000000000000000, 0.043576980000000 ] - [ 0.000000000000000, 1.183252760000000, 0.000000000000000 ] - [ -0.027101330000000, 0.000000000000000, 1.202589740000000 ]- # 9 (Se) - [ -0.426198440000000, 0.000000000000000, -0.450977460000000 ] - [ 0.000000000000000, -0.448861430000000, 0.000000000000000 ] - [ -0.223377440000000, 0.000000000000000, -2.929271180000000 ]- # 10 (Se) - [ -0.426198440000000, 0.000000000000000, 0.450977460000000 ] - [ 0.000000000000000, -0.448861430000000, 0.000000000000000 ] - [ 0.223377440000000, 0.000000000000000, -2.929271180000000 ]- # 11 (Se) - [ -0.426198440000000, 0.000000000000000, 0.450977460000000 ] - [ 0.000000000000000, -0.448861430000000, 0.000000000000000 ] - [ 0.223377440000000, 0.000000000000000, -2.929271180000000 ]- # 12 (Se) - [ -2.788760290000000, 0.000000000000000, 0.370410540000000 ] - [ 0.000000000000000, -0.320639760000000, 0.000000000000000 ] - [ 0.511315170000000, 0.000000000000000, -0.455098310000000 ]- # 13 (Se) - [ -2.788760290000000, 0.000000000000000, -0.370410540000000 ] - [ 0.000000000000000, -0.320639760000000, 0.000000000000000 ] - [ -0.511315170000000, 0.000000000000000, -0.455098310000000 ]- # 14 (Se) - [ -2.788760290000000, 0.000000000000000, -0.370410540000000 ] - [ 0.000000000000000, -0.320639760000000, 0.000000000000000 ] - [ -0.511315170000000, 0.000000000000000, -0.455098310000000 ]- # 15 (Se) - [ -0.757604470000000, 0.725816110000000, -0.472062090000000 ] - [ 0.952007440000000, -2.295006390000000, 0.821727190000000 ] - [ -0.406695540000000, 0.840389090000000, -0.585726360000000 ]- # 16 (Se) - [ -2.788760290000000, 0.000000000000000, 0.370410540000000 ] - [ 0.000000000000000, -0.320639760000000, 0.000000000000000 ] - [ 0.511315170000000, 0.000000000000000, -0.455098310000000 ]- # 17 (Se) - [ -0.757604470000000, -0.725816110000000, 0.472062090000000 ] - [ -0.952007440000000, -2.295006390000000, 0.821727190000000 ] - [ 0.406695540000000, 0.840389090000000, -0.585726360000000 ]- # 18 (Se) - [ -0.757604470000000, 0.725816110000000, 0.472062090000000 ] - [ 0.952007440000000, -2.295006390000000, -0.821727190000000 ] - [ 0.406695540000000, -0.840389090000000, -0.585726360000000 ]- # 19 (Se) - [ -0.757604470000000, -0.725816110000000, -0.472062090000000 ] - [ -0.952007440000000, -2.295006390000000, -0.821727190000000 ] - [ -0.406695540000000, -0.840389090000000, -0.585726360000000 ]- # 20 (Se) - [ -0.757604470000000, -0.725816110000000, -0.472062090000000 ] - [ -0.952007440000000, -2.295006390000000, -0.821727190000000 ] - [ -0.406695540000000, -0.840389090000000, -0.585726360000000 ]- # 21 (Se) - [ -0.757604470000000, -0.725816110000000, 0.472062090000000 ] - [ -0.952007440000000, -2.295006390000000, 0.821727190000000 ] - [ 0.406695540000000, 0.840389090000000, -0.585726360000000 ]- # 22 (Se) - [ -0.757604470000000, 0.725816110000000, 0.472062090000000 ] - [ 0.952007440000000, -2.295006390000000, -0.821727190000000 ] - [ 0.406695540000000, -0.840389090000000, -0.585726360000000 ]- # 23 (Se) - [ -0.757604470000000, 0.725816110000000, -0.472062090000000 ] - [ 0.952007440000000, -2.295006390000000, 0.821727190000000 ] - [ -0.406695540000000, 0.840389090000000, -0.585726360000000 ]- # 24 (Se) - [ -0.426198440000000, 0.000000000000000, -0.450977460000000 ] - [ 0.000000000000000, -0.448861430000000, 0.000000000000000 ] - [ -0.223377440000000, 0.000000000000000, -2.929271180000000 ]- # 25 (W) - [ 2.121581150000000, 0.000000000000000, 0.112411690000000 ] - [ 0.000000000000000, 2.710355460000000, 0.000000000000000 ] - [ -0.124480420000000, 0.000000000000000, 1.985581110000000 ]- # 26 (W) - [ 2.121581150000000, 0.000000000000000, -0.112411690000000 ] - [ 0.000000000000000, 2.710355460000000, 0.000000000000000 ] - [ 0.124480420000000, 0.000000000000000, 1.985581110000000 ]- # 27 (W) - [ 2.121581150000000, 0.000000000000000, -0.112411690000000 ] - [ 0.000000000000000, 2.710355460000000, 0.000000000000000 ] - [ 0.124480420000000, 0.000000000000000, 1.985581110000000 ]- # 28 (W) - [ 2.121581150000000, 0.000000000000000, 0.112411690000000 ] - [ 0.000000000000000, 2.710355460000000, 0.000000000000000 ] - [ -0.124480420000000, 0.000000000000000, 1.985581110000000 ]dielectric_constant: - [ 5.198004540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.564064420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.837196440000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0143191300000000, 0.0000000000000000, 0.0029160300000000 ] - [ 0.0065153400000000, 0.0000000000000000, -0.0012137500000000 ] - [ 0.0060603200000000, 0.0000000000000000, -0.0013110900000000 ] - [ 0.0064870100000000, 0.0000000000000000, -0.0011951900000000 ] - [ -0.0066969500000000, -0.0002348400000000, 0.0012679100000000 ] - [ -0.0062187000000000, 0.0000138300000000, 0.0011745700000000 ] - [ -0.0066969500000000, 0.0002348400000000, 0.0012679100000000 ] - [ -0.0062187000000000, -0.0000138300000000, 0.0011745700000000 ] - [ 0.0065947500000000, 0.0000000000000000, 0.0013570700000000 ] - [ 0.0065955200000000, 0.0000000000000000, 0.0010736200000000 ] - [ 0.0064285200000000, 0.0000000000000000, 0.0011751800000000 ] - [ 0.0064283300000000, 0.0000000000000000, 0.0010757100000000 ] - [ -0.0063169800000000, 0.0000587000000000, -0.0011188500000000 ] - [ -0.0062372600000000, -0.0000619300000000, -0.0012001000000000 ] - [ -0.0063169800000000, -0.0000587000000000, -0.0011188500000000 ] - [ -0.0062372600000000, 0.0000619300000000, -0.0012001000000000 ] - [ 0.0031943300000000, 0.0000000000000000, -0.0028817400000000 ] - [ 0.0031881000000000, 0.0000000000000000, -0.0037216700000000 ] - [ 0.0028817300000000, 0.0000000000000000, -0.0035473100000000 ] - [ 0.0029637900000000, 0.0000000000000000, -0.0037051700000000 ] - [ -0.0029014800000000, -0.0003766100000000, 0.0036962800000000 ] - [ -0.0026298300000000, 0.0000257100000000, 0.0036939000000000 ] - [ -0.0029014800000000, 0.0003766100000000, 0.0036962800000000 ] - [ -0.0026298300000000, -0.0000257100000000, 0.0036939000000000 ] - [ 0.0027021700000000, 0.0000000000000000, 0.0035250400000000 ] - [ 0.0030520600000000, 0.0000000000000000, 0.0037057400000000 ] - [ 0.0027658900000000, 0.0000000000000000, 0.0037688100000000 ] - [ 0.0029867100000000, 0.0000000000000000, 0.0036966800000000 ] - [ -0.0031721000000000, 0.0002349100000000, -0.0039080400000000 ] - [ -0.0027359800000000, -0.0000142900000000, -0.0036778700000000 ] - [ -0.0031721000000000, -0.0002349100000000, -0.0039080400000000 ] - [ -0.0027359800000000, 0.0000142900000000, -0.0036778700000000 ] - [ 0.0002535000000000, -0.0000413900000000, 0.0085372100000000 ] - [ 0.0002176700000000, 0.0000177900000000, 0.0090097800000000 ] - [ 0.0002535000000000, 0.0000413900000000, 0.0085372100000000 ] - [ 0.0002176700000000, -0.0000177900000000, 0.0090097800000000 ] - [ 0.0003635100000000, 0.0000630300000000, -0.0093546900000000 ] - [ 0.0002457400000000, -0.0000077600000000, -0.0089717700000000 ] - [ 0.0003635100000000, -0.0000630300000000, -0.0093546900000000 ] - [ 0.0002457400000000, 0.0000077600000000, -0.0089717700000000 ] - [ 0.0008538900000000, 0.0000000000000000, 0.0067596400000000 ] - [ -0.0003466800000000, 0.0000000000000000, 0.0090984300000000 ] - [ -0.0002324200000000, 0.0000000000000000, 0.0089967600000000 ] - [ -0.0003303100000000, 0.0000000000000000, 0.0090705400000000 ] - [ -0.0009023100000000, 0.0000000000000000, 0.0015195800000000 ] - [ -0.0010629200000000, 0.0000000000000000, 0.0016265800000000 ] - [ -0.0006336400000000, 0.0000000000000000, 0.0015457300000000 ] - [ -0.0008544900000000, 0.0000000000000000, 0.0015649000000000 ] - [ 0.0011716700000000, 0.0000000000000000, -0.0011366400000000 ] - [ -0.0010635800000000, 0.0000000000000000, -0.0016135700000000 ] - [ -0.0001738900000000, 0.0000000000000000, -0.0015186600000000 ] - [ -0.0009784700000000, 0.0000000000000000, -0.0015989100000000 ] - [ 0.0027007100000000, -0.0006602500000000, 0.0018229000000000 ] - [ 0.0003171200000000, 0.0000043700000000, 0.0015075900000000 ] - [ 0.0027007100000000, 0.0006602500000000, 0.0018229000000000 ] - [ 0.0003171200000000, -0.0000043700000000, 0.0015075900000000 ] - [ 0.0112320700000000, -0.0161696100000000, 0.0130913100000000 ] - [ 0.0107851900000000, -0.0155489700000000, 0.0128457600000000 ] - [ 0.0109236300000000, -0.0156614600000000, 0.0129188100000000 ] - [ 0.0108187300000000, -0.0156218600000000, 0.0128785200000000 ] - [ 0.0003563400000000, -0.0000589300000000, -0.0015161700000000 ] - [ 0.0003677400000000, -0.0000143100000000, -0.0014970500000000 ] - [ 0.0003563400000000, 0.0000589300000000, -0.0015161700000000 ] - [ 0.0003677400000000, 0.0000143100000000, -0.0014970500000000 ] - [ 0.0110075100000000, 0.0158267900000000, -0.0130084900000000 ] - [ 0.0108187400000000, 0.0156106300000000, -0.0128886900000000 ] - [ 0.0105298000000000, 0.0150435200000000, -0.0125697500000000 ] - [ 0.0107950800000000, 0.0156016000000000, -0.0128700500000000 ] - [ -0.0069768500000000, 0.0156340600000000, 0.0124121200000000 ] - [ -0.0110275200000000, 0.0158192400000000, 0.0130310900000000 ] - [ -0.0109098800000000, 0.0161249700000000, 0.0130375900000000 ] - [ -0.0109102800000000, 0.0156640800000000, 0.0129197700000000 ] - [ 0.0109236300000000, 0.0156614600000000, 0.0129188100000000 ] - [ 0.0108187300000000, 0.0156218600000000, 0.0128785200000000 ] - [ 0.0112320700000000, 0.0161696100000000, 0.0130913100000000 ] - [ 0.0107851900000000, 0.0155489700000000, 0.0128457600000000 ] - [ -0.0107715900000000, -0.0157202100000000, -0.0123764100000000 ] - [ -0.0109657900000000, -0.0157490000000000, -0.0129742100000000 ] - [ -0.0105746600000000, -0.0152714700000000, -0.0127097900000000 ] - [ -0.0109645700000000, -0.0157597600000000, -0.0129668900000000 ] - [ -0.0069768500000000, -0.0156340600000000, 0.0124121200000000 ] - [ -0.0110275200000000, -0.0158192400000000, 0.0130310900000000 ] - [ -0.0109098800000000, -0.0161249700000000, 0.0130375900000000 ] - [ -0.0109102800000000, -0.0156640800000000, 0.0129197700000000 ] - [ 0.0105298000000000, -0.0150435200000000, -0.0125697500000000 ] - [ 0.0107950800000000, -0.0156016000000000, -0.0128700500000000 ] - [ 0.0110075100000000, -0.0158267900000000, -0.0130084900000000 ] - [ 0.0108187400000000, -0.0156106300000000, -0.0128886900000000 ] - [ -0.0107715900000000, 0.0157202100000000, -0.0123764100000000 ] - [ -0.0109657900000000, 0.0157490000000000, -0.0129742100000000 ] - [ -0.0105746600000000, 0.0152714700000000, -0.0127097900000000 ] - [ -0.0109645700000000, 0.0157597600000000, -0.0129668900000000 ] - [ 0.0082300600000000, 0.0000000000000000, -0.0088649700000000 ] - [ -0.0003521100000000, 0.0000000000000000, -0.0092053700000000 ] - [ -0.0002536900000000, 0.0000000000000000, -0.0090882200000000 ] - [ -0.0003497000000000, 0.0000000000000000, -0.0091688700000000 ] - [ -0.0224388400000000, 0.0000000000000000, 0.0266175900000000 ] - [ -0.0232844800000000, 0.0000000000000000, 0.0315281200000000 ] - [ -0.0240946900000000, 0.0000000000000000, 0.0315660000000000 ] - [ -0.0233175600000000, 0.0000000000000000, 0.0315020500000000 ] - [ 0.0240410500000000, -0.0007971800000000, 0.0315853600000000 ] - [ 0.0238213700000000, -0.0000135000000000, 0.0314446400000000 ] - [ 0.0240410500000000, 0.0007971800000000, 0.0315853600000000 ] - [ 0.0238213700000000, 0.0000135000000000, 0.0314446400000000 ] - [ -0.0234741200000000, 0.0000000000000000, -0.0324168500000000 ] - [ -0.0232257600000000, 0.0000000000000000, -0.0314248200000000 ] - [ -0.0234672300000000, 0.0000000000000000, -0.0314137100000000 ] - [ -0.0234342800000000, 0.0000000000000000, -0.0314487500000000 ] - [ 0.0213202400000000, 0.0029974200000000, -0.0304334400000000 ] - [ 0.0238397400000000, -0.0001438200000000, -0.0314401100000000 ] - [ 0.0213202400000000, -0.0029974200000000, -0.0304334400000000 ] - [ 0.0238397400000000, 0.0001438200000000, -0.0314401100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0272025900000000, 0.0000000000000000, -0.0053389100000000 ] - [ 0.0062010400000000, 0.0000000000000000, -0.0011626000000000 ] - [ 0.0066557500000000, 0.0000000000000000, -0.0010652200000000 ] - [ 0.0062293500000000, 0.0000000000000000, -0.0011810700000000 ] - [ -0.0060193300000000, 0.0002342900000000, 0.0011083200000000 ] - [ -0.0064977900000000, -0.0000137900000000, 0.0012016500000000 ] - [ -0.0060193300000000, -0.0002342900000000, 0.0011083200000000 ] - [ -0.0064977900000000, 0.0000137900000000, 0.0012016500000000 ] - [ 0.0061204000000000, 0.0000000000000000, 0.0010187300000000 ] - [ 0.0061211500000000, 0.0000000000000000, 0.0013023200000000 ] - [ 0.0062877400000000, 0.0000000000000000, 0.0012011700000000 ] - [ 0.0062875400000000, 0.0000000000000000, 0.0013007100000000 ] - [ -0.0063990800000000, -0.0000586400000000, -0.0012572600000000 ] - [ -0.0064788700000000, 0.0000619500000000, -0.0011764200000000 ] - [ -0.0063990800000000, 0.0000586400000000, -0.0012572600000000 ] - [ -0.0064788700000000, -0.0000619500000000, -0.0011764200000000 ] - [ 0.0025998000000000, 0.0000000000000000, -0.0044914800000000 ] - [ 0.0026043700000000, 0.0000000000000000, -0.0036584300000000 ] - [ 0.0029102100000000, 0.0000000000000000, -0.0038324300000000 ] - [ 0.0028281800000000, 0.0000000000000000, -0.0036744000000000 ] - [ -0.0028923500000000, 0.0003786800000000, 0.0036834300000000 ] - [ -0.0031629000000000, -0.0000262500000000, 0.0036856700000000 ] - [ -0.0028923500000000, -0.0003786800000000, 0.0036834300000000 ] - [ -0.0031629000000000, 0.0000262500000000, 0.0036856700000000 ] - [ 0.0030896800000000, 0.0000000000000000, 0.0038547200000000 ] - [ 0.0027397300000000, 0.0000000000000000, 0.0036737800000000 ] - [ 0.0030260900000000, 0.0000000000000000, 0.0036110300000000 ] - [ 0.0028046100000000, 0.0000000000000000, 0.0036825100000000 ] - [ -0.0026212900000000, -0.0002359500000000, -0.0034706700000000 ] - [ -0.0030564800000000, 0.0000143000000000, -0.0037018300000000 ] - [ -0.0026212900000000, 0.0002359500000000, -0.0034706700000000 ] - [ -0.0030564800000000, -0.0000143000000000, -0.0037018300000000 ] - [ 0.0003212200000000, 0.0000403000000000, 0.0095527200000000 ] - [ 0.0003581000000000, -0.0000179600000000, 0.0090842100000000 ] - [ 0.0003212200000000, -0.0000403000000000, 0.0095527200000000 ] - [ 0.0003581000000000, 0.0000179600000000, 0.0090842100000000 ] - [ 0.0002119000000000, -0.0000633900000000, -0.0087362400000000 ] - [ 0.0003298600000000, 0.0000077100000000, -0.0091207800000000 ] - [ 0.0002119000000000, 0.0000633900000000, -0.0087362400000000 ] - [ 0.0003298600000000, -0.0000077100000000, -0.0091207800000000 ] - [ -0.0014224700000000, 0.0000000000000000, 0.0112794100000000 ] - [ -0.0002287200000000, 0.0000000000000000, 0.0089941000000000 ] - [ -0.0003436600000000, 0.0000000000000000, 0.0090948400000000 ] - [ -0.0002451100000000, 0.0000000000000000, 0.0090215200000000 ] - [ -0.0004485500000000, 0.0000000000000000, 0.0015932000000000 ] - [ -0.0002862700000000, 0.0000000000000000, 0.0014877200000000 ] - [ -0.0007164300000000, 0.0000000000000000, 0.0015677500000000 ] - [ -0.0004953400000000, 0.0000000000000000, 0.0015490700000000 ] - [ -0.0025351400000000, 0.0000000000000000, -0.0019945500000000 ] - [ -0.0002876300000000, 0.0000000000000000, -0.0015000900000000 ] - [ -0.0011755900000000, 0.0000000000000000, -0.0015950000000000 ] - [ -0.0003720200000000, 0.0000000000000000, -0.0015144500000000 ] - [ -0.0013342200000000, 0.0006517900000000, 0.0012911000000000 ] - [ 0.0010315500000000, -0.0000043500000000, 0.0016058200000000 ] - [ -0.0013342200000000, -0.0006517900000000, 0.0012911000000000 ] - [ 0.0010315500000000, 0.0000043500000000, 0.0016058200000000 ] - [ 0.0105330200000000, -0.0151595800000000, 0.0127399400000000 ] - [ 0.0109814800000000, -0.0157823600000000, 0.0129852400000000 ] - [ 0.0108425600000000, -0.0156699000000000, 0.0129120400000000 ] - [ 0.0109480700000000, -0.0157097600000000, 0.0129525500000000 ] - [ 0.0009955000000000, 0.0000593200000000, -0.0015977900000000 ] - [ 0.0009826500000000, 0.0000142200000000, -0.0016165100000000 ] - [ 0.0009955000000000, -0.0000593200000000, -0.0015977900000000 ] - [ 0.0009826500000000, -0.0000142200000000, -0.0016165100000000 ] - [ 0.0107583500000000, 0.0155039200000000, -0.0128219900000000 ] - [ 0.0109481500000000, 0.0157209600000000, -0.0129426100000000 ] - [ 0.0112386900000000, 0.0162863000000000, -0.0132618700000000 ] - [ 0.0109716500000000, 0.0157303700000000, -0.0129614000000000 ] - [ -0.0146685500000000, 0.0157718600000000, 0.0134259000000000 ] - [ -0.0107388900000000, 0.0155119600000000, 0.0127993900000000 ] - [ -0.0108566400000000, 0.0152052900000000, 0.0127925100000000 ] - [ -0.0108559000000000, 0.0156665200000000, 0.0129107200000000 ] - [ 0.0108425600000000, 0.0156699000000000, 0.0129120400000000 ] - [ 0.0109480700000000, 0.0157097600000000, 0.0129525500000000 ] - [ 0.0105330200000000, 0.0151595800000000, 0.0127399400000000 ] - [ 0.0109814800000000, 0.0157823600000000, 0.0129852400000000 ] - [ -0.0110023700000000, -0.0156213500000000, -0.0134689300000000 ] - [ -0.0108011100000000, -0.0155824100000000, -0.0128569000000000 ] - [ -0.0111921600000000, -0.0160594100000000, -0.0131206200000000 ] - [ -0.0108022000000000, -0.0155716700000000, -0.0128641700000000 ] - [ -0.0146685500000000, -0.0157718600000000, 0.0134259000000000 ] - [ -0.0107388900000000, -0.0155119600000000, 0.0127993900000000 ] - [ -0.0108566400000000, -0.0152052900000000, 0.0127925100000000 ] - [ -0.0108559000000000, -0.0156665200000000, 0.0129107200000000 ] - [ 0.0112386900000000, -0.0162863000000000, -0.0132618700000000 ] - [ 0.0109716500000000, -0.0157303700000000, -0.0129614000000000 ] - [ 0.0107583500000000, -0.0155039200000000, -0.0128219900000000 ] - [ 0.0109481500000000, -0.0157209600000000, -0.0129426100000000 ] - [ -0.0110023700000000, 0.0156213500000000, -0.0134689300000000 ] - [ -0.0108011100000000, 0.0155824100000000, -0.0128569000000000 ] - [ -0.0111921600000000, 0.0160594100000000, -0.0131206200000000 ] - [ -0.0108022000000000, 0.0155716700000000, -0.0128641700000000 ] - [ -0.0091573500000000, 0.0000000000000000, -0.0091501200000000 ] - [ -0.0002241300000000, 0.0000000000000000, -0.0088862700000000 ] - [ -0.0003218400000000, 0.0000000000000000, -0.0090049900000000 ] - [ -0.0002256000000000, 0.0000000000000000, -0.0089231700000000 ] - [ -0.0247013900000000, 0.0000000000000000, 0.0363145200000000 ] - [ -0.0238174700000000, 0.0000000000000000, 0.0313602100000000 ] - [ -0.0230068900000000, 0.0000000000000000, 0.0313215000000000 ] - [ -0.0237847400000000, 0.0000000000000000, 0.0313860700000000 ] - [ 0.0230562200000000, 0.0007970300000000, 0.0313007700000000 ] - [ 0.0232805400000000, 0.0000132200000000, 0.0314443700000000 ] - [ 0.0230562200000000, -0.0007970300000000, 0.0313007700000000 ] - [ 0.0232805400000000, -0.0000132200000000, 0.0314443700000000 ] - [ -0.0236224400000000, 0.0000000000000000, -0.0304695100000000 ] - [ -0.0238772600000000, 0.0000000000000000, -0.0314632500000000 ] - [ -0.0236355800000000, 0.0000000000000000, -0.0314741600000000 ] - [ -0.0236687500000000, 0.0000000000000000, -0.0314394100000000 ] - [ 0.0257739400000000, -0.0029817300000000, -0.0324488800000000 ] - [ 0.0232627500000000, 0.0001436100000000, -0.0314491400000000 ] - [ 0.0257739400000000, 0.0029817300000000, -0.0324488800000000 ] - [ 0.0232627500000000, -0.0001436100000000, -0.0314491400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0063088900000000, -0.0082359500000000, -0.0012011300000000 ] - [ 0.0063585100000000, -0.0000267000000000, -0.0011882600000000 ] - [ 0.0063576500000000, 0.0007945100000000, -0.0011880000000000 ] - [ 0.0063584800000000, 0.0000259700000000, -0.0011882500000000 ] - [ -0.0065935400000000, 0.0000520600000000, 0.0015353200000000 ] - [ -0.0063441000000000, 0.0000009400000000, 0.0011843400000000 ] - [ -0.0061244400000000, 0.0000525800000000, 0.0008437900000000 ] - [ -0.0063717100000000, 0.0000009700000000, 0.0011920100000000 ] - [ 0.0063583700000000, -0.0002326700000000, 0.0011888600000000 ] - [ 0.0063578500000000, -0.0002326800000000, 0.0011876600000000 ] - [ 0.0063579600000000, 0.0001842300000000, 0.0011883000000000 ] - [ 0.0063581800000000, 0.0001842200000000, 0.0011881000000000 ] - [ -0.0062992200000000, 0.0000034600000000, -0.0010886200000000 ] - [ -0.0064197200000000, -0.0000095500000000, -0.0012578600000000 ] - [ -0.0064165300000000, 0.0000040500000000, -0.0012872400000000 ] - [ -0.0062958200000000, -0.0000092200000000, -0.0011189200000000 ] - [ 0.0028937500000000, -0.0005894600000000, -0.0036906900000000 ] - [ 0.0028965600000000, -0.0000031600000000, -0.0036899400000000 ] - [ 0.0028957600000000, 0.0003783900000000, -0.0036897600000000 ] - [ 0.0028959500000000, 0.0000207000000000, -0.0036898200000000 ] - [ -0.0032802000000000, 0.0000831800000000, 0.0038034100000000 ] - [ -0.0025556000000000, 0.0000342300000000, 0.0037206500000000 ] - [ -0.0025143900000000, 0.0000831000000000, 0.0035764800000000 ] - [ -0.0032345500000000, 0.0000339900000000, 0.0036589500000000 ] - [ 0.0028960900000000, -0.0002213200000000, 0.0036891400000000 ] - [ 0.0028957700000000, -0.0000452400000000, 0.0036899400000000 ] - [ 0.0028956900000000, 0.0001889900000000, 0.0036899200000000 ] - [ 0.0028960100000000, 0.0000437700000000, 0.0036899600000000 ] - [ -0.0026697800000000, 0.0004170400000000, -0.0043773800000000 ] - [ -0.0029303500000000, 0.0000007100000000, -0.0036948800000000 ] - [ -0.0031207200000000, 0.0004139700000000, -0.0030083000000000 ] - [ -0.0028611100000000, 0.0000008000000000, -0.0036849800000000 ] - [ 0.0002165000000000, -0.0000500200000000, 0.0081609300000000 ] - [ 0.0002705400000000, 0.0000020900000000, 0.0090148000000000 ] - [ 0.0003580600000000, -0.0000491500000000, 0.0099261500000000 ] - [ 0.0003048800000000, 0.0000019700000000, 0.0090791300000000 ] - [ 0.0002599000000000, -0.0000491400000000, -0.0086573200000000 ] - [ 0.0002709200000000, 0.0000015500000000, -0.0089801500000000 ] - [ 0.0003152800000000, -0.0000489400000000, -0.0094331700000000 ] - [ 0.0003047900000000, 0.0000015200000000, -0.0091120400000000 ] - [ -0.0002931700000000, -0.0002500900000000, 0.0090549100000000 ] - [ -0.0002876700000000, 0.0000326800000000, 0.0090461000000000 ] - [ -0.0002879500000000, -0.0000909400000000, 0.0090467500000000 ] - [ -0.0002876300000000, -0.0000306600000000, 0.0090459700000000 ] - [ -0.0006732800000000, 0.0000031500000000, 0.0015564300000000 ] - [ -0.0006754200000000, 0.0000383200000000, 0.0015572300000000 ] - [ -0.0006748900000000, -0.0000110700000000, 0.0015567700000000 ] - [ -0.0006749100000000, -0.0000379900000000, 0.0015570300000000 ] - [ -0.0006738500000000, 0.0003887600000000, -0.0015621300000000 ] - [ -0.0006757600000000, 0.0000111800000000, -0.0015567300000000 ] - [ -0.0006738000000000, -0.0001642100000000, -0.0015567600000000 ] - [ -0.0006754700000000, -0.0000119000000000, -0.0015566600000000 ] - [ -0.0014039600000000, 0.0012261400000000, 0.0011516900000000 ] - [ 0.0006449600000000, 0.0000022500000000, 0.0015463000000000 ] - [ 0.0027479900000000, 0.0011220000000000, 0.0019716100000000 ] - [ 0.0007025200000000, 0.0000022400000000, 0.0015669500000000 ] - [ 0.0108414400000000, -0.0155575700000000, 0.0127905000000000 ] - [ 0.0108648700000000, -0.0156253100000000, 0.0129003200000000 ] - [ 0.0109984400000000, -0.0159163100000000, 0.0130461800000000 ] - [ 0.0109011000000000, -0.0157025700000000, 0.0129285800000000 ] - [ 0.0009874700000000, -0.0000006400000000, -0.0015749800000000 ] - [ 0.0003913200000000, -0.0000004000000000, -0.0014593600000000 ] - [ 0.0003626100000000, -0.0000002000000000, -0.0015387300000000 ] - [ 0.0009583400000000, -0.0000004300000000, -0.0016537500000000 ] - [ 0.0108507500000000, 0.0155331000000000, -0.0128756700000000 ] - [ 0.0107751700000000, 0.0155035200000000, -0.0128274200000000 ] - [ 0.0110176600000000, 0.0159457000000000, -0.0130323600000000 ] - [ 0.0110043600000000, 0.0158449600000000, -0.0130231500000000 ] - [ -0.0099177200000000, 0.0165837900000000, 0.0133911200000000 ] - [ -0.0108665300000000, 0.0156636300000000, 0.0129034500000000 ] - [ -0.0101371500000000, 0.0146103700000000, 0.0124016300000000 ] - [ -0.0109047400000000, 0.0156751500000000, 0.0129298700000000 ] - [ 0.0107683600000000, 0.0154151000000000, 0.0127848300000000 ] - [ 0.0108657900000000, 0.0156287500000000, 0.0129025300000000 ] - [ 0.0109236900000000, 0.0157708700000000, 0.0130398500000000 ] - [ 0.0109019500000000, 0.0157057800000000, 0.0129307100000000 ] - [ -0.0109943500000000, -0.0161134600000000, -0.0127275300000000 ] - [ -0.0108445900000000, -0.0155674500000000, -0.0128755800000000 ] - [ -0.0110972700000000, -0.0160662200000000, -0.0130348000000000 ] - [ -0.0109214300000000, -0.0157520400000000, -0.0129509600000000 ] - [ -0.0118324000000000, -0.0147684900000000, 0.0124450000000000 ] - [ -0.0108999800000000, -0.0156673800000000, 0.0129273100000000 ] - [ -0.0116298900000000, -0.0167208800000000, 0.0134291100000000 ] - [ -0.0108610400000000, -0.0156549300000000, 0.0129003700000000 ] - [ 0.0107473300000000, -0.0153807900000000, -0.0127968900000000 ] - [ 0.0107624500000000, -0.0154863600000000, -0.0128077900000000 ] - [ 0.0109163300000000, -0.0157985800000000, -0.0129554100000000 ] - [ 0.0109912700000000, -0.0158272600000000, -0.0130033300000000 ] - [ -0.0107799100000000, 0.0152220000000000, -0.0131126100000000 ] - [ -0.0109222500000000, 0.0157640500000000, -0.0129555900000000 ] - [ -0.0106693300000000, 0.0152645500000000, -0.0127952000000000 ] - [ -0.0108452500000000, 0.0155792900000000, -0.0128801600000000 ] - [ -0.0002750300000000, 0.0000825500000000, -0.0090476400000000 ] - [ -0.0002881500000000, 0.0000597600000000, -0.0090468000000000 ] - [ -0.0002876200000000, -0.0001208800000000, -0.0090465700000000 ] - [ -0.0002878800000000, -0.0000592700000000, -0.0090466100000000 ] - [ -0.0235461700000000, -0.0004793400000000, 0.0314384200000000 ] - [ -0.0235506800000000, -0.0001996900000000, 0.0314445400000000 ] - [ -0.0235521100000000, 0.0001475200000000, 0.0314445200000000 ] - [ -0.0235505900000000, 0.0001933100000000, 0.0314441900000000 ] - [ 0.0233465600000000, 0.0011785800000000, 0.0311796100000000 ] - [ 0.0238532000000000, -0.0000216200000000, 0.0314564500000000 ] - [ 0.0237549100000000, 0.0011746500000000, 0.0317049100000000 ] - [ 0.0232495900000000, -0.0000214200000000, 0.0314318200000000 ] - [ -0.0235503000000000, 0.0002174700000000, -0.0314413200000000 ] - [ -0.0235509600000000, -0.0000476100000000, -0.0314441300000000 ] - [ -0.0235511700000000, 0.0002560500000000, -0.0314444900000000 ] - [ -0.0235514200000000, 0.0000404200000000, -0.0314441400000000 ] - [ 0.0271412300000000, 0.0020481600000000, -0.0304362500000000 ] - [ 0.0235789400000000, -0.0000013300000000, -0.0314166500000000 ] - [ 0.0199986100000000, 0.0020142500000000, -0.0324351300000000 ] - [ 0.0235239500000000, -0.0000005800000000, -0.0314714600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0104886600000000, 0.0000000000000000, -0.0159906800000000 ] - [ 0.0063316300000000, 0.0000000000000000, -0.0012079900000000 ] - [ 0.0062351600000000, 0.0000000000000000, -0.0013308500000000 ] - [ 0.0063501700000000, 0.0000000000000000, -0.0012170500000000 ] - [ -0.0062775100000000, 0.0003469800000000, 0.0014733800000000 ] - [ -0.0063711200000000, -0.0000037400000000, 0.0012158200000000 ] - [ -0.0062775100000000, -0.0003469800000000, 0.0014733800000000 ] - [ -0.0063711200000000, 0.0000037400000000, 0.0012158200000000 ] - [ 0.0064712500000000, 0.0000000000000000, 0.0009620300000000 ] - [ 0.0061878500000000, 0.0000000000000000, 0.0009628300000000 ] - [ 0.0064695400000000, 0.0000000000000000, 0.0011086100000000 ] - [ 0.0063699600000000, 0.0000000000000000, 0.0011089800000000 ] - [ -0.0064264000000000, -0.0000991200000000, -0.0011099600000000 ] - [ -0.0063455000000000, 0.0000695100000000, -0.0010286800000000 ] - [ -0.0064264000000000, 0.0000991200000000, -0.0011099600000000 ] - [ -0.0063455000000000, -0.0000695100000000, -0.0010286800000000 ] - [ 0.0039089300000000, 0.0000000000000000, -0.0026941500000000 ] - [ 0.0026717700000000, 0.0000000000000000, -0.0036624400000000 ] - [ 0.0028973800000000, 0.0000000000000000, -0.0035953700000000 ] - [ 0.0028892400000000, 0.0000000000000000, -0.0036650200000000 ] - [ -0.0029268200000000, 0.0001949200000000, 0.0034630200000000 ] - [ -0.0028351500000000, -0.0000132300000000, 0.0036906700000000 ] - [ -0.0029268200000000, -0.0001949200000000, 0.0034630200000000 ] - [ -0.0028351500000000, 0.0000132300000000, 0.0036906700000000 ] - [ 0.0030324000000000, 0.0000000000000000, 0.0041751600000000 ] - [ 0.0027839600000000, 0.0000000000000000, 0.0037130500000000 ] - [ 0.0028964700000000, 0.0000000000000000, 0.0038185300000000 ] - [ 0.0028844200000000, 0.0000000000000000, 0.0037084200000000 ] - [ -0.0031089200000000, -0.0005239700000000, -0.0035976600000000 ] - [ -0.0028463300000000, 0.0000113100000000, -0.0037142500000000 ] - [ -0.0031089200000000, 0.0005239700000000, -0.0035976600000000 ] - [ -0.0028463300000000, -0.0000113100000000, -0.0037142500000000 ] - [ 0.0001901300000000, -0.0001491500000000, 0.0089465800000000 ] - [ 0.0003274200000000, -0.0000160300000000, 0.0091071500000000 ] - [ 0.0001901300000000, 0.0001491500000000, 0.0089465800000000 ] - [ 0.0003274200000000, 0.0000160300000000, 0.0091071500000000 ] - [ 0.0003660100000000, -0.0000428600000000, -0.0095716200000000 ] - [ 0.0002953600000000, 0.0000170200000000, -0.0090478200000000 ] - [ 0.0003660100000000, 0.0000428600000000, -0.0095716200000000 ] - [ 0.0002953600000000, -0.0000170200000000, -0.0090478200000000 ] - [ -0.0029019900000000, 0.0000000000000000, 0.0120170700000000 ] - [ -0.0002905000000000, 0.0000000000000000, 0.0090082900000000 ] - [ -0.0002799800000000, 0.0000000000000000, 0.0091076300000000 ] - [ -0.0003015300000000, 0.0000000000000000, 0.0090415600000000 ] - [ -0.0000260700000000, 0.0000000000000000, 0.0013460600000000 ] - [ -0.0006295400000000, 0.0000000000000000, 0.0014829200000000 ] - [ -0.0005732200000000, 0.0000000000000000, 0.0015142300000000 ] - [ -0.0007818500000000, 0.0000000000000000, 0.0015441400000000 ] - [ 0.0006032500000000, 0.0000000000000000, 0.0028524900000000 ] - [ -0.0006508100000000, 0.0000000000000000, -0.0015607500000000 ] - [ -0.0006922800000000, 0.0000000000000000, -0.0016037400000000 ] - [ -0.0006856300000000, 0.0000000000000000, -0.0015671400000000 ] - [ 0.0003034100000000, 0.0000065400000000, 0.0018487300000000 ] - [ 0.0007495400000000, -0.0000051600000000, 0.0015753400000000 ] - [ 0.0003034100000000, -0.0000065400000000, 0.0018487300000000 ] - [ 0.0007495400000000, 0.0000051600000000, 0.0015753400000000 ] - [ 0.0105100900000000, -0.0148944400000000, 0.0125823500000000 ] - [ 0.0108895600000000, -0.0156919000000000, 0.0129179600000000 ] - [ 0.0109425900000000, -0.0157308000000000, 0.0129242100000000 ] - [ 0.0108602100000000, -0.0156351200000000, 0.0128937800000000 ] - [ 0.0002736100000000, 0.0000019700000000, -0.0014712500000000 ] - [ 0.0007602300000000, 0.0000304200000000, -0.0015344700000000 ] - [ 0.0002736100000000, -0.0000019700000000, -0.0014712500000000 ] - [ 0.0007602300000000, -0.0000304200000000, -0.0015344700000000 ] - [ 0.0108366000000000, 0.0156024500000000, -0.0128953000000000 ] - [ 0.0108836700000000, 0.0156768400000000, -0.0129229700000000 ] - [ 0.0114212700000000, 0.0163582400000000, -0.0132414900000000 ] - [ 0.0108714900000000, 0.0157110400000000, -0.0129386800000000 ] - [ -0.0109619500000000, 0.0156502100000000, 0.0131249800000000 ] - [ -0.0108171600000000, 0.0155998100000000, 0.0128819100000000 ] - [ -0.0110412400000000, 0.0159186200000000, 0.0129415100000000 ] - [ -0.0109212600000000, 0.0157494300000000, 0.0129663800000000 ] - [ 0.0109425900000000, 0.0157308000000000, 0.0129242100000000 ] - [ 0.0108602100000000, 0.0156351200000000, 0.0128937800000000 ] - [ 0.0105100900000000, 0.0148944400000000, 0.0125823500000000 ] - [ 0.0108895600000000, 0.0156919000000000, 0.0129179600000000 ] - [ -0.0106140100000000, -0.0155415300000000, -0.0122527600000000 ] - [ -0.0108608700000000, -0.0156692200000000, -0.0128987700000000 ] - [ -0.0106401500000000, -0.0153029300000000, -0.0126961000000000 ] - [ -0.0108610200000000, -0.0156366000000000, -0.0129000400000000 ] - [ -0.0109619500000000, -0.0156502100000000, 0.0131249800000000 ] - [ -0.0108171600000000, -0.0155998100000000, 0.0128819100000000 ] - [ -0.0110412400000000, -0.0159186200000000, 0.0129415100000000 ] - [ -0.0109212600000000, -0.0157494300000000, 0.0129663800000000 ] - [ 0.0114212700000000, -0.0163582400000000, -0.0132414900000000 ] - [ 0.0108714900000000, -0.0157110400000000, -0.0129386800000000 ] - [ 0.0108366000000000, -0.0156024500000000, -0.0128953000000000 ] - [ 0.0108836700000000, -0.0156768400000000, -0.0129229700000000 ] - [ -0.0106140100000000, 0.0155415300000000, -0.0122527600000000 ] - [ -0.0108608700000000, 0.0156692200000000, -0.0128987700000000 ] - [ -0.0106401500000000, 0.0153029300000000, -0.0126961000000000 ] - [ -0.0108610200000000, 0.0156366000000000, -0.0129000400000000 ] - [ -0.0007514100000000, 0.0000000000000000, -0.0077987600000000 ] - [ -0.0003072500000000, 0.0000000000000000, -0.0090926000000000 ] - [ -0.0002473800000000, 0.0000000000000000, -0.0088932300000000 ] - [ -0.0003114100000000, 0.0000000000000000, -0.0090953100000000 ] - [ -0.0285630800000000, 0.0000000000000000, 0.0318511900000000 ] - [ -0.0235511500000000, 0.0000000000000000, 0.0314506000000000 ] - [ -0.0234846200000000, 0.0000000000000000, 0.0312375600000000 ] - [ -0.0235668500000000, 0.0000000000000000, 0.0314695600000000 ] - [ 0.0237311300000000, -0.0009954700000000, 0.0319050100000000 ] - [ 0.0235097200000000, -0.0000189500000000, 0.0314732700000000 ] - [ 0.0237311300000000, 0.0009954700000000, 0.0319050100000000 ] - [ 0.0235097200000000, 0.0000189500000000, 0.0314732700000000 ] - [ -0.0235523100000000, 0.0000000000000000, -0.0290699800000000 ] - [ -0.0236302200000000, 0.0000000000000000, -0.0314657900000000 ] - [ -0.0236388600000000, 0.0000000000000000, -0.0315872200000000 ] - [ -0.0234482700000000, 0.0000000000000000, -0.0314469100000000 ] - [ 0.0243237800000000, 0.0007806400000000, -0.0311285100000000 ] - [ 0.0235066800000000, 0.0000955900000000, -0.0314496700000000 ] - [ 0.0243237800000000, -0.0007806400000000, -0.0311285100000000 ] - [ 0.0235066800000000, -0.0000955900000000, -0.0314496700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0022319200000000, 0.0000000000000000, 0.0136237000000000 ] - [ 0.0063837800000000, 0.0000000000000000, -0.0011682200000000 ] - [ 0.0064819600000000, 0.0000000000000000, -0.0010443200000000 ] - [ 0.0063652800000000, 0.0000000000000000, -0.0011592100000000 ] - [ -0.0064379700000000, -0.0003445900000000, 0.0009031400000000 ] - [ -0.0063448600000000, 0.0000038400000000, 0.0011603600000000 ] - [ -0.0064379700000000, 0.0003445900000000, 0.0009031400000000 ] - [ -0.0063448600000000, -0.0000038400000000, 0.0011603600000000 ] - [ 0.0062436500000000, 0.0000000000000000, 0.0014145600000000 ] - [ 0.0065271900000000, 0.0000000000000000, 0.0014153600000000 ] - [ 0.0062455200000000, 0.0000000000000000, 0.0012680300000000 ] - [ 0.0063448400000000, 0.0000000000000000, 0.0012682600000000 ] - [ -0.0062887300000000, 0.0000995500000000, -0.0012668800000000 ] - [ -0.0063700200000000, -0.0000694300000000, -0.0013481300000000 ] - [ -0.0062887300000000, -0.0000995500000000, -0.0012668800000000 ] - [ -0.0063700200000000, 0.0000694300000000, -0.0013481300000000 ] - [ 0.0018922600000000, 0.0000000000000000, -0.0046802800000000 ] - [ 0.0031190600000000, 0.0000000000000000, -0.0037167400000000 ] - [ 0.0028933400000000, 0.0000000000000000, -0.0037849100000000 ] - [ 0.0029020500000000, 0.0000000000000000, -0.0037140100000000 ] - [ -0.0028636100000000, -0.0001951700000000, 0.0039162200000000 ] - [ -0.0029571800000000, 0.0000131600000000, 0.0036881800000000 ] - [ -0.0028636100000000, 0.0001951700000000, 0.0039162200000000 ] - [ -0.0029571800000000, -0.0000131600000000, 0.0036881800000000 ] - [ 0.0027588200000000, 0.0000000000000000, 0.0032021100000000 ] - [ 0.0030072400000000, 0.0000000000000000, 0.0036656500000000 ] - [ 0.0028949800000000, 0.0000000000000000, 0.0035601400000000 ] - [ 0.0029064300000000, 0.0000000000000000, 0.0036703700000000 ] - [ -0.0026810600000000, 0.0005275500000000, -0.0037813000000000 ] - [ -0.0029454500000000, -0.0000112800000000, -0.0036647800000000 ] - [ -0.0026810600000000, -0.0005275500000000, -0.0037813000000000 ] - [ -0.0029454500000000, 0.0000112800000000, -0.0036647800000000 ] - [ 0.0003844300000000, 0.0001469900000000, 0.0091506100000000 ] - [ 0.0002478800000000, 0.0000159900000000, 0.0089863800000000 ] - [ 0.0003844300000000, -0.0001469900000000, 0.0091506100000000 ] - [ 0.0002478800000000, -0.0000159900000000, 0.0089863800000000 ] - [ 0.0002082500000000, 0.0000438200000000, -0.0085189600000000 ] - [ 0.0002800600000000, -0.0000172100000000, -0.0090439900000000 ] - [ 0.0002082500000000, -0.0000438200000000, -0.0085189600000000 ] - [ 0.0002800600000000, 0.0000172100000000, -0.0090439900000000 ] - [ 0.0024372900000000, 0.0000000000000000, 0.0059109900000000 ] - [ -0.0002843400000000, 0.0000000000000000, 0.0090823700000000 ] - [ -0.0002955000000000, 0.0000000000000000, 0.0089827500000000 ] - [ -0.0002734600000000, 0.0000000000000000, 0.0090500600000000 ] - [ -0.0013282200000000, 0.0000000000000000, 0.0017685800000000 ] - [ -0.0007204100000000, 0.0000000000000000, 0.0016313200000000 ] - [ -0.0007771000000000, 0.0000000000000000, 0.0015996300000000 ] - [ -0.0005671600000000, 0.0000000000000000, 0.0015698700000000 ] - [ -0.0020052000000000, 0.0000000000000000, -0.0057569100000000 ] - [ -0.0006999700000000, 0.0000000000000000, -0.0015530500000000 ] - [ -0.0006558200000000, 0.0000000000000000, -0.0015093100000000 ] - [ -0.0006640400000000, 0.0000000000000000, -0.0015464400000000 ] - [ 0.0010482900000000, -0.0000081800000000, 0.0012641500000000 ] - [ 0.0005994100000000, 0.0000051400000000, 0.0015382800000000 ] - [ 0.0010482900000000, 0.0000081800000000, 0.0012641500000000 ] - [ 0.0005994100000000, -0.0000051400000000, 0.0015382800000000 ] - [ 0.0112565300000000, -0.0164372200000000, 0.0132502400000000 ] - [ 0.0108783100000000, -0.0156406300000000, 0.0129132400000000 ] - [ 0.0108235300000000, -0.0156000300000000, 0.0129061500000000 ] - [ 0.0109070800000000, -0.0156964900000000, 0.0129369800000000 ] - [ 0.0010776100000000, -0.0000026000000000, -0.0016427800000000 ] - [ 0.0005909400000000, -0.0000307500000000, -0.0015795400000000 ] - [ 0.0010776100000000, 0.0000026000000000, -0.0016427800000000 ] - [ 0.0005909400000000, 0.0000307500000000, -0.0015795400000000 ] - [ 0.0109281900000000, 0.0157253700000000, -0.0129333200000000 ] - [ 0.0108834600000000, 0.0156543900000000, -0.0129078300000000 ] - [ 0.0103459400000000, 0.0149708700000000, -0.0125897300000000 ] - [ 0.0108958100000000, 0.0156211200000000, -0.0128925700000000 ] - [ -0.0108134400000000, 0.0156800600000000, 0.0127061500000000 ] - [ -0.0109489400000000, 0.0157303300000000, 0.0129480300000000 ] - [ -0.0107241900000000, 0.0154087400000000, 0.0128879000000000 ] - [ -0.0108452200000000, 0.0155810800000000, 0.0128638300000000 ] - [ 0.0108235300000000, 0.0156000300000000, 0.0129061500000000 ] - [ 0.0109070800000000, 0.0156964900000000, 0.0129369800000000 ] - [ 0.0112565300000000, 0.0164372200000000, 0.0132502400000000 ] - [ 0.0108783100000000, 0.0156406300000000, 0.0129132400000000 ] - [ -0.0111776200000000, -0.0158127600000000, -0.0136024100000000 ] - [ -0.0109061400000000, -0.0156620100000000, -0.0129320900000000 ] - [ -0.0111275600000000, -0.0160296100000000, -0.0131356500000000 ] - [ -0.0109058800000000, -0.0156948300000000, -0.0129307800000000 ] - [ -0.0108134400000000, -0.0156800600000000, 0.0127061500000000 ] - [ -0.0109489400000000, -0.0157303300000000, 0.0129480300000000 ] - [ -0.0107241900000000, -0.0154087400000000, 0.0128879000000000 ] - [ -0.0108452200000000, -0.0155810800000000, 0.0128638300000000 ] - [ 0.0103459400000000, -0.0149708700000000, -0.0125897300000000 ] - [ 0.0108958100000000, -0.0156211200000000, -0.0128925700000000 ] - [ 0.0109281900000000, -0.0157253700000000, -0.0129333200000000 ] - [ 0.0108834600000000, -0.0156543900000000, -0.0129078300000000 ] - [ -0.0111776200000000, 0.0158127600000000, -0.0136024100000000 ] - [ -0.0109061400000000, 0.0156620100000000, -0.0129320900000000 ] - [ -0.0111275600000000, 0.0160296100000000, -0.0131356500000000 ] - [ -0.0109058800000000, 0.0156948300000000, -0.0129307800000000 ] - [ 0.0002002000000000, 0.0000000000000000, -0.0102866000000000 ] - [ -0.0002673000000000, 0.0000000000000000, -0.0089966800000000 ] - [ -0.0003285800000000, 0.0000000000000000, -0.0092028500000000 ] - [ -0.0002633200000000, 0.0000000000000000, -0.0089959800000000 ] - [ -0.0185830600000000, 0.0000000000000000, 0.0310569000000000 ] - [ -0.0235507700000000, 0.0000000000000000, 0.0314360900000000 ] - [ -0.0236146100000000, 0.0000000000000000, 0.0316496400000000 ] - [ -0.0235349900000000, 0.0000000000000000, 0.0314179600000000 ] - [ 0.0233707000000000, 0.0009972200000000, 0.0309789200000000 ] - [ 0.0235921200000000, 0.0000189100000000, 0.0314151300000000 ] - [ 0.0233707000000000, -0.0009972200000000, 0.0309789200000000 ] - [ 0.0235921200000000, -0.0000189100000000, 0.0314151300000000 ] - [ -0.0235391900000000, 0.0000000000000000, -0.0338392800000000 ] - [ -0.0234726700000000, 0.0000000000000000, -0.0314214700000000 ] - [ -0.0234632000000000, 0.0000000000000000, -0.0312992300000000 ] - [ -0.0236547100000000, 0.0000000000000000, -0.0314407400000000 ] - [ 0.0227776500000000, -0.0007862500000000, -0.0317681100000000 ] - [ 0.0235955600000000, -0.0000953600000000, -0.0314391100000000 ] - [ 0.0227776500000000, 0.0007862500000000, -0.0317681100000000 ] - [ 0.0235955600000000, 0.0000953600000000, -0.0314391100000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0066559300000000, 0.0000000000000000, -0.0001833400000000 ] - [ 0.0066505500000000, 0.0000000000000000, -0.0014122400000000 ] - [ 0.0063448300000000, 0.0000000000000000, -0.0011858500000000 ] - [ 0.0064259700000000, 0.0000000000000000, -0.0011946100000000 ] - [ -0.0063623300000000, -0.0003812500000000, 0.0011566700000000 ] - [ -0.0060918900000000, 0.0003397700000000, 0.0012491600000000 ] - [ -0.0063623300000000, 0.0003812500000000, 0.0011566700000000 ] - [ -0.0060918900000000, -0.0003397700000000, 0.0012491600000000 ] - [ 0.0065142400000000, 0.0000000000000000, 0.0012994200000000 ] - [ 0.0061633500000000, 0.0000000000000000, 0.0010511200000000 ] - [ 0.0064495000000000, 0.0000000000000000, 0.0011986100000000 ] - [ 0.0062274300000000, 0.0000000000000000, 0.0011876500000000 ] - [ -0.0066345400000000, 0.0002250000000000, -0.0009746200000000 ] - [ -0.0061979800000000, -0.0000343700000000, -0.0012373900000000 ] - [ -0.0066345400000000, -0.0002250000000000, -0.0009746200000000 ] - [ -0.0061979800000000, 0.0000343700000000, -0.0012373900000000 ] - [ -0.0083942100000000, 0.0000000000000000, -0.0053061600000000 ] - [ 0.0034203600000000, 0.0000000000000000, -0.0036971500000000 ] - [ 0.0027413000000000, 0.0000000000000000, -0.0037443400000000 ] - [ 0.0030170500000000, 0.0000000000000000, -0.0036894200000000 ] - [ -0.0028084800000000, -0.0001367900000000, 0.0037636900000000 ] - [ -0.0030200200000000, 0.0003099800000000, 0.0034457700000000 ] - [ -0.0028084800000000, 0.0001367900000000, 0.0037636900000000 ] - [ -0.0030200200000000, -0.0003099800000000, 0.0034457700000000 ] - [ 0.0029805700000000, 0.0000000000000000, 0.0034307600000000 ] - [ 0.0029799800000000, 0.0000000000000000, 0.0040297000000000 ] - [ 0.0029021100000000, 0.0000000000000000, 0.0036901000000000 ] - [ 0.0029016000000000, 0.0000000000000000, 0.0037022600000000 ] - [ -0.0029914300000000, -0.0000560800000000, -0.0037302000000000 ] - [ -0.0027893600000000, 0.0000160000000000, -0.0036817000000000 ] - [ -0.0029914300000000, 0.0000560800000000, -0.0037302000000000 ] - [ -0.0027893600000000, -0.0000160000000000, -0.0036817000000000 ] - [ 0.0005566900000000, -0.0001587400000000, 0.0088336200000000 ] - [ 0.0001955100000000, -0.0000299900000000, 0.0089730500000000 ] - [ 0.0005566900000000, 0.0001587400000000, 0.0088336200000000 ] - [ 0.0001955100000000, 0.0000299900000000, 0.0089730500000000 ] - [ 0.0002647100000000, 0.0000203700000000, -0.0089166600000000 ] - [ 0.0003205400000000, -0.0000344300000000, -0.0092334700000000 ] - [ 0.0002647100000000, -0.0000203700000000, -0.0089166600000000 ] - [ 0.0003205400000000, 0.0000344300000000, -0.0092334700000000 ] - [ -0.0001763200000000, 0.0000000000000000, 0.0091511600000000 ] - [ -0.0003250600000000, 0.0000000000000000, 0.0090444600000000 ] - [ -0.0002604000000000, 0.0000000000000000, 0.0089958400000000 ] - [ -0.0003201000000000, 0.0000000000000000, 0.0090725100000000 ] - [ 0.0014610600000000, 0.0000000000000000, 0.0018808400000000 ] - [ -0.0011301400000000, 0.0000000000000000, 0.0016495700000000 ] - [ -0.0003746600000000, 0.0000000000000000, 0.0015189000000000 ] - [ -0.0009117900000000, 0.0000000000000000, 0.0015892900000000 ] - [ -0.0004007600000000, 0.0000000000000000, -0.0018921600000000 ] - [ -0.0020862200000000, 0.0000000000000000, -0.0016793000000000 ] - [ -0.0005968000000000, 0.0000000000000000, -0.0015237200000000 ] - [ -0.0008361900000000, 0.0000000000000000, -0.0016099100000000 ] - [ 0.0010562700000000, 0.0001183300000000, 0.0015376400000000 ] - [ 0.0002471800000000, -0.0000514200000000, 0.0015358900000000 ] - [ 0.0010562700000000, -0.0001183300000000, 0.0015376400000000 ] - [ 0.0002471800000000, 0.0000514200000000, 0.0015358900000000 ] - [ 0.0112657500000000, -0.0162908700000000, 0.0135092600000000 ] - [ 0.0107473600000000, -0.0155017500000000, 0.0127942900000000 ] - [ 0.0109443000000000, -0.0157257900000000, 0.0129500500000000 ] - [ 0.0108199700000000, -0.0156018300000000, 0.0128728600000000 ] - [ 0.0004250700000000, -0.0000045100000000, -0.0015317600000000 ] - [ 0.0010136300000000, -0.0000017700000000, -0.0016020500000000 ] - [ 0.0004250700000000, 0.0000045100000000, -0.0015317600000000 ] - [ 0.0010136300000000, 0.0000017700000000, -0.0016020500000000 ] - [ 0.0108980900000000, 0.0157317500000000, -0.0129429300000000 ] - [ 0.0108774500000000, 0.0155556300000000, -0.0129079100000000 ] - [ 0.0104286500000000, 0.0149609000000000, -0.0125644800000000 ] - [ 0.0126558600000000, 0.0137997000000000, -0.0125588100000000 ] - [ -0.0103569700000000, 0.0155926700000000, 0.0124360400000000 ] - [ -0.0110328600000000, 0.0157876100000000, 0.0130154000000000 ] - [ -0.0107582200000000, 0.0153834600000000, 0.0127669300000000 ] - [ -0.0109683400000000, 0.0157423800000000, 0.0129570200000000 ] - [ 0.0109443000000000, 0.0157257900000000, 0.0129500500000000 ] - [ 0.0108199700000000, 0.0156018300000000, 0.0128728600000000 ] - [ 0.0112657500000000, 0.0162908700000000, 0.0135092600000000 ] - [ 0.0107473600000000, 0.0155017500000000, 0.0127942900000000 ] - [ -0.0109424200000000, -0.0157926700000000, -0.0129897500000000 ] - [ -0.0108470200000000, -0.0155341300000000, -0.0128248500000000 ] - [ -0.0108674400000000, -0.0156236400000000, -0.0128953600000000 ] - [ -0.0109201600000000, -0.0157301300000000, -0.0129483000000000 ] - [ -0.0103569700000000, -0.0155926700000000, 0.0124360400000000 ] - [ -0.0110328600000000, -0.0157876100000000, 0.0130154000000000 ] - [ -0.0107582200000000, -0.0153834600000000, 0.0127669300000000 ] - [ -0.0109683400000000, -0.0157423800000000, 0.0129570200000000 ] - [ 0.0104286500000000, -0.0149609000000000, -0.0125644800000000 ] - [ 0.0126558600000000, -0.0137997000000000, -0.0125588100000000 ] - [ 0.0108980900000000, -0.0157317500000000, -0.0129429300000000 ] - [ 0.0108774500000000, -0.0155556300000000, -0.0129079100000000 ] - [ -0.0109424200000000, 0.0157926700000000, -0.0129897500000000 ] - [ -0.0108470200000000, 0.0155341300000000, -0.0128248500000000 ] - [ -0.0108674400000000, 0.0156236400000000, -0.0128953600000000 ] - [ -0.0109201600000000, 0.0157301300000000, -0.0129483000000000 ] - [ -0.0002527500000000, 0.0000000000000000, -0.0100554000000000 ] - [ -0.0004400300000000, 0.0000000000000000, -0.0080272100000000 ] - [ -0.0003314000000000, 0.0000000000000000, -0.0091516700000000 ] - [ -0.0001908300000000, 0.0000000000000000, -0.0088206300000000 ] - [ -0.0212983600000000, 0.0000000000000000, 0.0323743000000000 ] - [ -0.0189013300000000, 0.0000000000000000, 0.0300701400000000 ] - [ -0.0237338600000000, 0.0000000000000000, 0.0315719900000000 ] - [ -0.0233055800000000, 0.0000000000000000, 0.0312057300000000 ] - [ 0.0238110600000000, -0.0000869700000000, 0.0313419400000000 ] - [ 0.0231924900000000, 0.0001093000000000, 0.0316055600000000 ] - [ 0.0238110600000000, 0.0000869700000000, 0.0313419400000000 ] - [ 0.0231924900000000, -0.0001093000000000, 0.0316055600000000 ] - [ -0.0259889900000000, 0.0000000000000000, -0.0325281900000000 ] - [ -0.0231729100000000, 0.0000000000000000, -0.0314106900000000 ] - [ -0.0238142400000000, 0.0000000000000000, -0.0314325200000000 ] - [ -0.0233554400000000, 0.0000000000000000, -0.0314465400000000 ] - [ 0.0233866900000000, -0.0003278600000000, -0.0306379000000000 ] - [ 0.0238634200000000, -0.0000396100000000, -0.0314283700000000 ] - [ 0.0233866900000000, 0.0003278600000000, -0.0306379000000000 ] - [ 0.0238634200000000, 0.0000396100000000, -0.0314283700000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0060603500000000, 0.0000000000000000, -0.0021994400000000 ] - [ 0.0060658300000000, 0.0000000000000000, -0.0009640800000000 ] - [ 0.0063723600000000, 0.0000000000000000, -0.0011895200000000 ] - [ 0.0062895200000000, 0.0000000000000000, -0.0011812800000000 ] - [ -0.0063525800000000, 0.0003846300000000, 0.0012189800000000 ] - [ -0.0066240800000000, -0.0003390300000000, 0.0011268300000000 ] - [ -0.0063525800000000, -0.0003846300000000, 0.0012189800000000 ] - [ -0.0066240800000000, 0.0003390300000000, 0.0011268300000000 ] - [ 0.0062010800000000, 0.0000000000000000, 0.0010757200000000 ] - [ 0.0065502500000000, 0.0000000000000000, 0.0013236400000000 ] - [ 0.0062666200000000, 0.0000000000000000, 0.0011767600000000 ] - [ 0.0064871500000000, 0.0000000000000000, 0.0011884000000000 ] - [ -0.0060829300000000, -0.0002259400000000, -0.0014017700000000 ] - [ -0.0065175100000000, 0.0000348900000000, -0.0011379600000000 ] - [ -0.0060829300000000, 0.0002259400000000, -0.0014017700000000 ] - [ -0.0065175100000000, -0.0000348900000000, -0.0011379600000000 ] - [ 0.0140516000000000, 0.0000000000000000, -0.0020936200000000 ] - [ 0.0023699600000000, 0.0000000000000000, -0.0036823300000000 ] - [ 0.0030485000000000, 0.0000000000000000, -0.0036363400000000 ] - [ 0.0027740700000000, 0.0000000000000000, -0.0036899700000000 ] - [ -0.0029820300000000, 0.0001375900000000, 0.0036151000000000 ] - [ -0.0027721700000000, -0.0003085300000000, 0.0039325500000000 ] - [ -0.0029820300000000, -0.0001375900000000, 0.0036151000000000 ] - [ -0.0027721700000000, 0.0003085300000000, 0.0039325500000000 ] - [ 0.0028113500000000, 0.0000000000000000, 0.0039505100000000 ] - [ 0.0028105400000000, 0.0000000000000000, 0.0033510100000000 ] - [ 0.0028893500000000, 0.0000000000000000, 0.0036894900000000 ] - [ 0.0028888600000000, 0.0000000000000000, 0.0036771300000000 ] - [ -0.0027987900000000, 0.0000557700000000, -0.0036484900000000 ] - [ -0.0030019700000000, -0.0000158100000000, -0.0036978400000000 ] - [ -0.0027987900000000, -0.0000557700000000, -0.0036484900000000 ] - [ -0.0030019700000000, 0.0000158100000000, -0.0036978400000000 ] - [ 0.0000200700000000, 0.0001583500000000, 0.0092552000000000 ] - [ 0.0003799700000000, 0.0000296400000000, 0.0091231600000000 ] - [ 0.0000200700000000, -0.0001583500000000, 0.0092552000000000 ] - [ 0.0003799700000000, -0.0000296400000000, 0.0091231600000000 ] - [ 0.0003102900000000, -0.0000205100000000, -0.0091767400000000 ] - [ 0.0002552500000000, 0.0000341700000000, -0.0088615700000000 ] - [ 0.0003102900000000, 0.0000205100000000, -0.0091767400000000 ] - [ 0.0002552500000000, -0.0000341700000000, -0.0088615700000000 ] - [ -0.0003983700000000, 0.0000000000000000, 0.0089399900000000 ] - [ -0.0002497400000000, 0.0000000000000000, 0.0090457100000000 ] - [ -0.0003152100000000, 0.0000000000000000, 0.0090961500000000 ] - [ -0.0002552100000000, 0.0000000000000000, 0.0090219800000000 ] - [ -0.0028097200000000, 0.0000000000000000, 0.0012465600000000 ] - [ -0.0002192100000000, 0.0000000000000000, 0.0014643900000000 ] - [ -0.0009730000000000, 0.0000000000000000, 0.0015945200000000 ] - [ -0.0004346300000000, 0.0000000000000000, 0.0015241200000000 ] - [ -0.0010602400000000, 0.0000000000000000, -0.0012220400000000 ] - [ 0.0007347200000000, 0.0000000000000000, -0.0014347500000000 ] - [ -0.0007521300000000, 0.0000000000000000, -0.0015898300000000 ] - [ -0.0005128200000000, 0.0000000000000000, -0.0015036300000000 ] - [ 0.0002885700000000, -0.0001195700000000, 0.0015755400000000 ] - [ 0.0010994400000000, 0.0000512000000000, 0.0015773100000000 ] - [ 0.0002885700000000, 0.0001195700000000, 0.0015755400000000 ] - [ 0.0010994400000000, -0.0000512000000000, 0.0015773100000000 ] - [ 0.0104974600000000, -0.0150382500000000, 0.0123250800000000 ] - [ 0.0110203600000000, -0.0158308100000000, 0.0130368200000000 ] - [ 0.0108219800000000, -0.0156047200000000, 0.0128803800000000 ] - [ 0.0109459100000000, -0.0157270200000000, 0.0129568000000000 ] - [ 0.0009233500000000, 0.0000045200000000, -0.0015820100000000 ] - [ 0.0003372700000000, 0.0000017600000000, -0.0015114400000000 ] - [ 0.0009233500000000, -0.0000045200000000, -0.0015820100000000 ] - [ 0.0003372700000000, -0.0000017600000000, -0.0015114400000000 ] - [ 0.0108663800000000, 0.0155954000000000, -0.0128857400000000 ] - [ 0.0108899700000000, 0.0157746100000000, -0.0129233300000000 ] - [ 0.0113415400000000, 0.0163742400000000, -0.0132677400000000 ] - [ 0.0092071600000000, 0.0174816200000000, -0.0132635100000000 ] - [ -0.0114135800000000, 0.0157413800000000, 0.0133971200000000 ] - [ -0.0107321800000000, 0.0155404700000000, 0.0128136800000000 ] - [ -0.0110068500000000, 0.0159445600000000, 0.0130627300000000 ] - [ -0.0107973100000000, 0.0155867200000000, 0.0128727000000000 ] - [ 0.0108219800000000, 0.0156047200000000, 0.0128803800000000 ] - [ 0.0109459100000000, 0.0157270200000000, 0.0129568000000000 ] - [ 0.0104974600000000, 0.0150382500000000, 0.0123250800000000 ] - [ 0.0110203600000000, 0.0158308100000000, 0.0130368200000000 ] - [ -0.0108249100000000, -0.0155377900000000, -0.0128407800000000 ] - [ -0.0109184100000000, -0.0157942200000000, -0.0130043600000000 ] - [ -0.0109000200000000, -0.0157076100000000, -0.0129356000000000 ] - [ -0.0108455300000000, -0.0155991300000000, -0.0128815800000000 ] - [ -0.0114135800000000, -0.0157413800000000, 0.0133971200000000 ] - [ -0.0107321800000000, -0.0155404700000000, 0.0128136800000000 ] - [ -0.0110068500000000, -0.0159445600000000, 0.0130627300000000 ] - [ -0.0107973100000000, -0.0155867200000000, 0.0128727000000000 ] - [ 0.0113415400000000, -0.0163742400000000, -0.0132677400000000 ] - [ 0.0092071600000000, -0.0174816200000000, -0.0132635100000000 ] - [ 0.0108663800000000, -0.0155954000000000, -0.0128857400000000 ] - [ 0.0108899700000000, -0.0157746100000000, -0.0129233300000000 ] - [ -0.0108249100000000, 0.0155377900000000, -0.0128407800000000 ] - [ -0.0109184100000000, 0.0157942200000000, -0.0130043600000000 ] - [ -0.0109000200000000, 0.0157076100000000, -0.0129356000000000 ] - [ -0.0108455300000000, 0.0155991300000000, -0.0128815800000000 ] - [ -0.0003209700000000, 0.0000000000000000, -0.0080334700000000 ] - [ -0.0001373400000000, 0.0000000000000000, -0.0100572100000000 ] - [ -0.0002442000000000, 0.0000000000000000, -0.0089436100000000 ] - [ -0.0003835800000000, 0.0000000000000000, -0.0092695100000000 ] - [ -0.0258304400000000, 0.0000000000000000, 0.0305117800000000 ] - [ -0.0281213300000000, 0.0000000000000000, 0.0328089200000000 ] - [ -0.0233643400000000, 0.0000000000000000, 0.0313143400000000 ] - [ -0.0237970200000000, 0.0000000000000000, 0.0316806200000000 ] - [ 0.0232912300000000, 0.0000872800000000, 0.0315469300000000 ] - [ 0.0239066600000000, -0.0001089100000000, 0.0312826000000000 ] - [ 0.0232912300000000, -0.0000872800000000, 0.0315469300000000 ] - [ 0.0239066600000000, 0.0001089100000000, 0.0312826000000000 ] - [ -0.0211095300000000, 0.0000000000000000, -0.0303634600000000 ] - [ -0.0239304100000000, 0.0000000000000000, -0.0314763000000000 ] - [ -0.0232897600000000, 0.0000000000000000, -0.0314541900000000 ] - [ -0.0237467200000000, 0.0000000000000000, -0.0314406100000000 ] - [ 0.0237217300000000, 0.0003223500000000, -0.0322477800000000 ] - [ 0.0232381800000000, 0.0000402000000000, -0.0314595400000000 ] - [ 0.0237217300000000, -0.0003223500000000, -0.0322477800000000 ] - [ 0.0232381800000000, -0.0000402000000000, -0.0314595400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0063589300000000, -0.0005893600000000, -0.0011863900000000 ] - [ 0.0063584800000000, -0.0000030700000000, -0.0011880700000000 ] - [ 0.0063580500000000, 0.0003784200000000, -0.0011882500000000 ] - [ 0.0063585400000000, 0.0000208000000000, -0.0011882100000000 ] - [ -0.0067371300000000, 0.0000830200000000, 0.0013837500000000 ] - [ -0.0063325000000000, 0.0000335100000000, 0.0011747900000000 ] - [ -0.0059818800000000, 0.0000830500000000, 0.0009936900000000 ] - [ -0.0063844300000000, 0.0000343300000000, 0.0012012200000000 ] - [ 0.0063581700000000, -0.0000454100000000, 0.0011883700000000 ] - [ 0.0063582000000000, -0.0002214700000000, 0.0011875700000000 ] - [ 0.0063580700000000, 0.0000436800000000, 0.0011882000000000 ] - [ 0.0063583400000000, 0.0001888200000000, 0.0011880700000000 ] - [ -0.0061216200000000, 0.0004172600000000, -0.0006599000000000 ] - [ -0.0063723000000000, 0.0000007300000000, -0.0011996200000000 ] - [ -0.0065923700000000, 0.0004140800000000, -0.0017113900000000 ] - [ -0.0063437400000000, 0.0000009500000000, -0.0011770300000000 ] - [ 0.0028784200000000, -0.0079002100000000, -0.0036653000000000 ] - [ 0.0028959500000000, -0.0000136000000000, -0.0036898700000000 ] - [ 0.0028955900000000, 0.0006132800000000, -0.0036896800000000 ] - [ 0.0028958200000000, 0.0000117100000000, -0.0036898300000000 ] - [ -0.0030334000000000, 0.0000008500000000, 0.0036977500000000 ] - [ -0.0025856400000000, 0.0000958300000000, 0.0036475100000000 ] - [ -0.0027590200000000, 0.0000013600000000, 0.0036817800000000 ] - [ -0.0032042100000000, 0.0000955500000000, 0.0037317900000000 ] - [ 0.0028958800000000, -0.0000935200000000, 0.0036894600000000 ] - [ 0.0028956000000000, -0.0000935400000000, 0.0036897200000000 ] - [ 0.0028956500000000, 0.0000529500000000, 0.0036899000000000 ] - [ 0.0028959700000000, 0.0000529000000000, 0.0036899200000000 ] - [ -0.0029519300000000, 0.0000586600000000, -0.0039148800000000 ] - [ -0.0028798600000000, 0.0000016600000000, -0.0036923600000000 ] - [ -0.0028400900000000, 0.0000590000000000, -0.0034661700000000 ] - [ -0.0029117200000000, 0.0000017400000000, -0.0036876200000000 ] - [ 0.0001914900000000, 0.0013873000000000, 0.0109256200000000 ] - [ 0.0002854100000000, 0.0000011300000000, 0.0090393600000000 ] - [ 0.0003670000000000, 0.0012851900000000, 0.0071666700000000 ] - [ 0.0002899600000000, 0.0000009800000000, 0.0090542100000000 ] - [ 0.0002877600000000, 0.0000001700000000, -0.0090360500000000 ] - [ 0.0002639400000000, 0.0000018400000000, -0.0090200500000000 ] - [ 0.0002874100000000, 0.0000000000000000, -0.0090552100000000 ] - [ 0.0003115300000000, 0.0000017300000000, -0.0090720000000000 ] - [ -0.0002882700000000, 0.0001505800000000, 0.0090484100000000 ] - [ -0.0002876600000000, 0.0000153600000000, 0.0090462000000000 ] - [ -0.0002879200000000, -0.0000695800000000, 0.0090463000000000 ] - [ -0.0002876300000000, -0.0000115400000000, 0.0090459400000000 ] - [ -0.0006789300000000, 0.0001278500000000, 0.0015577500000000 ] - [ -0.0006750200000000, 0.0000109300000000, 0.0015571000000000 ] - [ -0.0006750400000000, -0.0000279200000000, 0.0015567500000000 ] - [ -0.0006748600000000, -0.0000099900000000, 0.0015570000000000 ] - [ -0.0006734400000000, -0.0000086300000000, -0.0015573900000000 ] - [ -0.0006743900000000, 0.0001946900000000, -0.0015564700000000 ] - [ -0.0006739100000000, -0.0001059100000000, -0.0015566900000000 ] - [ -0.0006751800000000, -0.0000147300000000, -0.0015565700000000 ] - [ 0.0013980100000000, -0.0000200500000000, 0.0016598200000000 ] - [ 0.0006339200000000, 0.0000019200000000, 0.0015461400000000 ] - [ -0.0000428300000000, -0.0000199300000000, 0.0014547600000000 ] - [ 0.0007146400000000, 0.0000018700000000, 0.0015670600000000 ] - [ 0.0105262400000000, -0.0148263900000000, 0.0123133300000000 ] - [ 0.0108438800000000, -0.0156218300000000, 0.0128785700000000 ] - [ 0.0110089100000000, -0.0159167300000000, 0.0130406800000000 ] - [ 0.0109027100000000, -0.0156942600000000, 0.0129311100000000 ] - [ 0.0007287700000000, -0.0000001000000000, -0.0015602600000000 ] - [ 0.0003915500000000, 0.0000058700000000, -0.0014726000000000 ] - [ 0.0006220800000000, -0.0000001500000000, -0.0015539000000000 ] - [ 0.0009575800000000, 0.0000058200000000, -0.0016405900000000 ] - [ 0.0108646600000000, 0.0155953700000000, -0.0129063300000000 ] - [ 0.0107347600000000, 0.0154979600000000, -0.0128090000000000 ] - [ 0.0109338400000000, 0.0156868700000000, -0.0128770300000000 ] - [ 0.0101141800000000, 0.0183516200000000, -0.0139242800000000 ] - [ -0.0111831500000000, 0.0160726200000000, 0.0126468300000000 ] - [ -0.0108815100000000, 0.0156741900000000, 0.0129155800000000 ] - [ -0.0103130000000000, 0.0146859600000000, 0.0123740900000000 ] - [ -0.0108849400000000, 0.0156561000000000, 0.0129130100000000 ] - [ 0.0107577000000000, 0.0154145000000000, 0.0127901800000000 ] - [ 0.0108642900000000, 0.0156372000000000, 0.0129000000000000 ] - [ 0.0112372200000000, 0.0164978500000000, 0.0135193700000000 ] - [ 0.0109230600000000, 0.0157094100000000, 0.0129525700000000 ] - [ -0.0109253400000000, -0.0157099900000000, -0.0129531800000000 ] - [ -0.0108271200000000, -0.0155383400000000, -0.0128639400000000 ] - [ -0.0108606200000000, -0.0156433900000000, -0.0128946800000000 ] - [ -0.0109330600000000, -0.0157728000000000, -0.0129669800000000 ] - [ -0.0105879700000000, -0.0152732000000000, 0.0131803200000000 ] - [ -0.0108847800000000, -0.0156566600000000, 0.0129149100000000 ] - [ -0.0114532500000000, -0.0166457900000000, 0.0134568900000000 ] - [ -0.0108810100000000, -0.0156741600000000, 0.0129172900000000 ] - [ 0.0108319800000000, -0.0156420500000000, -0.0129528800000000 ] - [ 0.0116939700000000, -0.0129655200000000, -0.0119029800000000 ] - [ 0.0109021200000000, -0.0157359100000000, -0.0129246900000000 ] - [ 0.0110313300000000, -0.0158323300000000, -0.0130218300000000 ] - [ -0.0108419400000000, 0.0156221000000000, -0.0128783000000000 ] - [ -0.0109397200000000, 0.0157931900000000, -0.0129673200000000 ] - [ -0.0109062800000000, 0.0156875800000000, -0.0129363000000000 ] - [ -0.0108335300000000, 0.0155583600000000, -0.0128641500000000 ] - [ -0.0002875000000000, 0.0000728900000000, -0.0090483400000000 ] - [ -0.0002876300000000, 0.0000439200000000, -0.0090454200000000 ] - [ -0.0002876900000000, -0.0000614800000000, -0.0090466100000000 ] - [ -0.0002878700000000, -0.0000443700000000, -0.0090464900000000 ] - [ -0.0235493200000000, 0.0002370000000000, 0.0314457400000000 ] - [ -0.0235561700000000, -0.0034932300000000, 0.0314440400000000 ] - [ -0.0235517400000000, 0.0000480400000000, 0.0314441900000000 ] - [ -0.0235508700000000, 0.0002980600000000, 0.0314437700000000 ] - [ 0.0235535400000000, 0.0000181200000000, 0.0314543600000000 ] - [ 0.0238682600000000, -0.0000343400000000, 0.0315118500000000 ] - [ 0.0235486700000000, 0.0000186000000000, 0.0314335200000000 ] - [ 0.0232348900000000, -0.0000340000000000, 0.0313761700000000 ] - [ -0.0235426000000000, -0.0016068300000000, -0.0314498800000000 ] - [ -0.0235513800000000, -0.0000909700000000, -0.0314444300000000 ] - [ -0.0235508600000000, 0.0003227900000000, -0.0314442900000000 ] - [ -0.0235516100000000, 0.0000395100000000, -0.0314443400000000 ] - [ 0.0233077100000000, 0.0013032600000000, -0.0344041200000000 ] - [ 0.0235783500000000, -0.0000002900000000, -0.0314373100000000 ] - [ 0.0237864800000000, 0.0012830400000000, -0.0285126400000000 ] - [ 0.0235239200000000, 0.0000000800000000, -0.0314508800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0071587600000000, 0.0000000000000000, -0.0001972500000000 ] - [ 0.0063265700000000, 0.0000000000000000, -0.0011609500000000 ] - [ 0.0065007600000000, 0.0000000000000000, -0.0010934700000000 ] - [ 0.0063429700000000, 0.0000000000000000, -0.0011638300000000 ] - [ -0.0063522500000000, 0.0001130700000000, 0.0009615700000000 ] - [ -0.0063546500000000, 0.0000302200000000, 0.0011896400000000 ] - [ -0.0063522500000000, -0.0001130700000000, 0.0009615700000000 ] - [ -0.0063546500000000, -0.0000302200000000, 0.0011896400000000 ] - [ 0.0063420600000000, 0.0000000000000000, 0.0012125100000000 ] - [ 0.0065238500000000, 0.0000000000000000, 0.0016754200000000 ] - [ 0.0063510900000000, 0.0000000000000000, 0.0012077300000000 ] - [ 0.0062795400000000, 0.0000000000000000, 0.0013178400000000 ] - [ -0.0061382200000000, 0.0006866400000000, -0.0010962800000000 ] - [ -0.0063702200000000, 0.0000048600000000, -0.0012133900000000 ] - [ -0.0061382200000000, -0.0006866400000000, -0.0010962800000000 ] - [ -0.0063702200000000, -0.0000048600000000, -0.0012133900000000 ] - [ 0.0012874700000000, 0.0000000000000000, -0.0111388200000000 ] - [ 0.0028881300000000, 0.0000000000000000, -0.0037021800000000 ] - [ 0.0028416800000000, 0.0000000000000000, -0.0038530900000000 ] - [ 0.0028957900000000, 0.0000000000000000, -0.0036955500000000 ] - [ -0.0028214600000000, 0.0000078300000000, 0.0037186200000000 ] - [ -0.0031384200000000, -0.0000422400000000, 0.0036862400000000 ] - [ -0.0028214600000000, -0.0000078300000000, 0.0037186200000000 ] - [ -0.0031384200000000, 0.0000422400000000, 0.0036862400000000 ] - [ 0.0025553900000000, 0.0000000000000000, 0.0036640500000000 ] - [ 0.0031560300000000, 0.0000000000000000, 0.0036639200000000 ] - [ 0.0028829400000000, 0.0000000000000000, 0.0036633800000000 ] - [ 0.0028955100000000, 0.0000000000000000, 0.0036633600000000 ] - [ -0.0028548600000000, 0.0002248100000000, -0.0033366400000000 ] - [ -0.0029039200000000, 0.0000023300000000, -0.0036824500000000 ] - [ -0.0028548600000000, -0.0002248100000000, -0.0033366400000000 ] - [ -0.0029039200000000, -0.0000023300000000, -0.0036824500000000 ] - [ 0.0005740100000000, 0.0003914900000000, 0.0105331800000000 ] - [ 0.0002871800000000, -0.0000046700000000, 0.0090517200000000 ] - [ 0.0005740100000000, -0.0003914900000000, 0.0105331800000000 ] - [ 0.0002871800000000, 0.0000046700000000, 0.0090517200000000 ] - [ 0.0003387800000000, -0.0000221300000000, -0.0091701100000000 ] - [ 0.0002601600000000, -0.0000479400000000, -0.0091157600000000 ] - [ 0.0003387800000000, 0.0000221300000000, -0.0091701100000000 ] - [ 0.0002601600000000, 0.0000479400000000, -0.0091157600000000 ] - [ -0.0001291000000000, 0.0000000000000000, 0.0073869300000000 ] - [ -0.0002854100000000, 0.0000000000000000, 0.0090316100000000 ] - [ -0.0002385100000000, 0.0000000000000000, 0.0088068900000000 ] - [ -0.0002879700000000, 0.0000000000000000, 0.0090451600000000 ] - [ 0.0010412600000000, 0.0000000000000000, 0.0022883900000000 ] - [ -0.0006412300000000, 0.0000000000000000, 0.0015555700000000 ] - [ -0.0007153200000000, 0.0000000000000000, 0.0016041400000000 ] - [ -0.0006643800000000, 0.0000000000000000, 0.0015637300000000 ] - [ -0.0010231500000000, 0.0000000000000000, -0.0015640400000000 ] - [ -0.0006269400000000, 0.0000000000000000, -0.0015602100000000 ] - [ -0.0008311800000000, 0.0000000000000000, -0.0015489700000000 ] - [ -0.0005936500000000, 0.0000000000000000, -0.0015440800000000 ] - [ 0.0002861300000000, 0.0000678700000000, 0.0014913000000000 ] - [ 0.0006912900000000, -0.0000020400000000, 0.0015570300000000 ] - [ 0.0002861300000000, -0.0000678700000000, 0.0014913000000000 ] - [ 0.0006912900000000, 0.0000020400000000, 0.0015570300000000 ] - [ 0.0110956000000000, -0.0159189600000000, 0.0125081700000000 ] - [ 0.0108774000000000, -0.0156750700000000, 0.0129188800000000 ] - [ 0.0108371100000000, -0.0155889400000000, 0.0129092300000000 ] - [ 0.0108880600000000, -0.0156692900000000, 0.0129208400000000 ] - [ 0.0007504200000000, -0.0000081200000000, -0.0015762400000000 ] - [ 0.0006397700000000, -0.0000786000000000, -0.0016250800000000 ] - [ 0.0007504200000000, 0.0000081200000000, -0.0015762400000000 ] - [ 0.0006397700000000, 0.0000786000000000, -0.0016250800000000 ] - [ 0.0108506200000000, 0.0156236600000000, -0.0128868500000000 ] - [ 0.0109095400000000, 0.0156597900000000, -0.0129147300000000 ] - [ 0.0108424900000000, 0.0157093800000000, -0.0129359000000000 ] - [ 0.0110688100000000, 0.0152071000000000, -0.0127782100000000 ] - [ -0.0116523400000000, 0.0165328000000000, 0.0147793900000000 ] - [ -0.0108787800000000, 0.0156592000000000, 0.0129085400000000 ] - [ -0.0107162700000000, 0.0151628600000000, 0.0128580400000000 ] - [ -0.0108851600000000, 0.0156634800000000, 0.0129121100000000 ] - [ 0.0108371100000000, 0.0155889400000000, 0.0129092300000000 ] - [ 0.0108880600000000, 0.0156692900000000, 0.0129208400000000 ] - [ 0.0110956000000000, 0.0159189600000000, 0.0125081700000000 ] - [ 0.0108774000000000, 0.0156750700000000, 0.0129188800000000 ] - [ -0.0108331800000000, -0.0156267600000000, -0.0129023900000000 ] - [ -0.0109021900000000, -0.0156150900000000, -0.0129226200000000 ] - [ -0.0109298300000000, -0.0157660500000000, -0.0129766100000000 ] - [ -0.0109107600000000, -0.0157020800000000, -0.0129296900000000 ] - [ -0.0116523400000000, -0.0165328000000000, 0.0147793900000000 ] - [ -0.0108787800000000, -0.0156592000000000, 0.0129085400000000 ] - [ -0.0107162700000000, -0.0151628600000000, 0.0128580400000000 ] - [ -0.0108851600000000, -0.0156634800000000, 0.0129121100000000 ] - [ 0.0108424900000000, -0.0157093800000000, -0.0129359000000000 ] - [ 0.0110688100000000, -0.0152071000000000, -0.0127782100000000 ] - [ 0.0108506200000000, -0.0156236600000000, -0.0128868500000000 ] - [ 0.0109095400000000, -0.0156597900000000, -0.0129147300000000 ] - [ -0.0108331800000000, 0.0156267600000000, -0.0129023900000000 ] - [ -0.0109021900000000, 0.0156150900000000, -0.0129226200000000 ] - [ -0.0109298300000000, 0.0157660500000000, -0.0129766100000000 ] - [ -0.0109107600000000, 0.0157020800000000, -0.0129296900000000 ] - [ -0.0002705300000000, 0.0000000000000000, -0.0091300900000000 ] - [ 0.0000819700000000, 0.0000000000000000, -0.0085818400000000 ] - [ -0.0003100800000000, 0.0000000000000000, -0.0090518200000000 ] - [ -0.0002422300000000, 0.0000000000000000, -0.0089373800000000 ] - [ -0.0234072200000000, 0.0000000000000000, 0.0318908800000000 ] - [ -0.0242955500000000, 0.0000000000000000, 0.0309054300000000 ] - [ -0.0234052500000000, 0.0000000000000000, 0.0314532300000000 ] - [ -0.0235788000000000, 0.0000000000000000, 0.0313940100000000 ] - [ 0.0235259800000000, 0.0000864800000000, 0.0314956500000000 ] - [ 0.0235360700000000, 0.0000584100000000, 0.0314509500000000 ] - [ 0.0235259800000000, -0.0000864800000000, 0.0314956500000000 ] - [ 0.0235360700000000, -0.0000584100000000, 0.0314509500000000 ] - [ -0.0254467400000000, 0.0000000000000000, -0.0272516400000000 ] - [ -0.0235649400000000, 0.0000000000000000, -0.0314241000000000 ] - [ -0.0235031100000000, 0.0000000000000000, -0.0311409400000000 ] - [ -0.0235576100000000, 0.0000000000000000, -0.0314370800000000 ] - [ 0.0244739000000000, -0.0025965700000000, -0.0332418400000000 ] - [ 0.0235427600000000, 0.0000018900000000, -0.0314547700000000 ] - [ 0.0244739000000000, 0.0025965700000000, -0.0332418400000000 ] - [ 0.0235427600000000, -0.0000018900000000, -0.0314547700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0055488300000000, 0.0000000000000000, -0.0021830400000000 ] - [ 0.0063898200000000, 0.0000000000000000, -0.0012147800000000 ] - [ 0.0062155100000000, 0.0000000000000000, -0.0012827200000000 ] - [ 0.0063736800000000, 0.0000000000000000, -0.0012123400000000 ] - [ -0.0063646500000000, -0.0001138700000000, 0.0014140400000000 ] - [ -0.0063624200000000, -0.0000314600000000, 0.0011863100000000 ] - [ -0.0063646500000000, 0.0001138700000000, 0.0014140400000000 ] - [ -0.0063624200000000, 0.0000314600000000, 0.0011863100000000 ] - [ 0.0063738700000000, 0.0000000000000000, 0.0011642200000000 ] - [ 0.0061939500000000, 0.0000000000000000, 0.0007014500000000 ] - [ 0.0063648100000000, 0.0000000000000000, 0.0011687600000000 ] - [ 0.0064371100000000, 0.0000000000000000, 0.0010585500000000 ] - [ -0.0065754000000000, -0.0006823500000000, -0.0012793400000000 ] - [ -0.0063460000000000, -0.0000050700000000, -0.0011632700000000 ] - [ -0.0065754000000000, 0.0006823500000000, -0.0012793400000000 ] - [ -0.0063460000000000, 0.0000050700000000, -0.0011632700000000 ] - [ 0.0044992200000000, 0.0000000000000000, 0.0037690300000000 ] - [ 0.0029036800000000, 0.0000000000000000, -0.0036776600000000 ] - [ 0.0029502300000000, 0.0000000000000000, -0.0035268000000000 ] - [ 0.0028960900000000, 0.0000000000000000, -0.0036842400000000 ] - [ -0.0029709700000000, -0.0000081800000000, 0.0036613900000000 ] - [ -0.0026523000000000, 0.0000421200000000, 0.0036942700000000 ] - [ -0.0029709700000000, 0.0000081800000000, 0.0036613900000000 ] - [ -0.0026523000000000, -0.0000421200000000, 0.0036942700000000 ] - [ 0.0032343900000000, 0.0000000000000000, 0.0037148700000000 ] - [ 0.0026367100000000, 0.0000000000000000, 0.0037147200000000 ] - [ 0.0029083300000000, 0.0000000000000000, 0.0037161700000000 ] - [ 0.0028965700000000, 0.0000000000000000, 0.0037161100000000 ] - [ -0.0029370000000000, -0.0002238500000000, -0.0040422100000000 ] - [ -0.0028882300000000, -0.0000024600000000, -0.0036972500000000 ] - [ -0.0029370000000000, 0.0002238500000000, -0.0040422100000000 ] - [ -0.0028882300000000, 0.0000024600000000, -0.0036972500000000 ] - [ 0.0000016800000000, -0.0004020600000000, 0.0075412300000000 ] - [ 0.0002882100000000, 0.0000048600000000, 0.0090416400000000 ] - [ 0.0000016800000000, 0.0004020600000000, 0.0075412300000000 ] - [ 0.0002882100000000, -0.0000048600000000, 0.0090416400000000 ] - [ 0.0002370900000000, 0.0000220000000000, -0.0089222000000000 ] - [ 0.0003150200000000, 0.0000476900000000, -0.0089763400000000 ] - [ 0.0002370900000000, -0.0000220000000000, -0.0089222000000000 ] - [ 0.0003150200000000, -0.0000476900000000, -0.0089763400000000 ] - [ -0.0004471600000000, 0.0000000000000000, 0.0107008500000000 ] - [ -0.0002897500000000, 0.0000000000000000, 0.0090605400000000 ] - [ -0.0003371600000000, 0.0000000000000000, 0.0092842800000000 ] - [ -0.0002871400000000, 0.0000000000000000, 0.0090463300000000 ] - [ -0.0023597800000000, 0.0000000000000000, 0.0009060700000000 ] - [ -0.0007086700000000, 0.0000000000000000, 0.0015586700000000 ] - [ -0.0006360700000000, 0.0000000000000000, 0.0015098500000000 ] - [ -0.0006856200000000, 0.0000000000000000, 0.0015503600000000 ] - [ -0.0003234500000000, 0.0000000000000000, -0.0015512600000000 ] - [ -0.0007192800000000, 0.0000000000000000, -0.0015538300000000 ] - [ -0.0005176300000000, 0.0000000000000000, -0.0015644700000000 ] - [ -0.0007570800000000, 0.0000000000000000, -0.0015693000000000 ] - [ 0.0010659700000000, -0.0000686500000000, 0.0016223500000000 ] - [ 0.0006579500000000, 0.0000021300000000, 0.0015564400000000 ] - [ 0.0010659700000000, 0.0000686500000000, 0.0016223500000000 ] - [ 0.0006579500000000, -0.0000021300000000, 0.0015564400000000 ] - [ 0.0106705400000000, -0.0154113700000000, 0.0133274500000000 ] - [ 0.0108897700000000, -0.0156566800000000, 0.0129125800000000 ] - [ 0.0109289300000000, -0.0157417200000000, 0.0129213000000000 ] - [ 0.0108791600000000, -0.0156627400000000, 0.0129105000000000 ] - [ 0.0006008300000000, 0.0000081100000000, -0.0015377700000000 ] - [ 0.0007094800000000, 0.0000785100000000, -0.0014886400000000 ] - [ 0.0006008300000000, -0.0000081100000000, -0.0015377700000000 ] - [ 0.0007094800000000, -0.0000785100000000, -0.0014886400000000 ] - [ 0.0109161800000000, 0.0157076300000000, -0.0129441100000000 ] - [ 0.0108572500000000, 0.0156718700000000, -0.0129165800000000 ] - [ 0.0109231900000000, 0.0156200500000000, -0.0128939800000000 ] - [ 0.0106967400000000, 0.0161304200000000, -0.0130564300000000 ] - [ -0.0101103700000000, 0.0148353100000000, 0.0109778500000000 ] - [ -0.0108872700000000, 0.0156715200000000, 0.0129219900000000 ] - [ -0.0110498500000000, 0.0161687800000000, 0.0129727300000000 ] - [ -0.0108806700000000, 0.0156667300000000, 0.0129182800000000 ] - [ 0.0109289300000000, 0.0157417200000000, 0.0129213000000000 ] - [ 0.0108791600000000, 0.0156627400000000, 0.0129105000000000 ] - [ 0.0106705400000000, 0.0154113700000000, 0.0133274500000000 ] - [ 0.0108897700000000, 0.0156566800000000, 0.0129125800000000 ] - [ -0.0109330700000000, -0.0157039400000000, -0.0129282200000000 ] - [ -0.0108646800000000, -0.0157163200000000, -0.0129086200000000 ] - [ -0.0108369600000000, -0.0155651600000000, -0.0128543200000000 ] - [ -0.0108559700000000, -0.0156292800000000, -0.0129013700000000 ] - [ -0.0101103700000000, -0.0148353100000000, 0.0109778500000000 ] - [ -0.0108872700000000, -0.0156715200000000, 0.0129219900000000 ] - [ -0.0110498500000000, -0.0161687800000000, 0.0129727300000000 ] - [ -0.0108806700000000, -0.0156667300000000, 0.0129182800000000 ] - [ 0.0109231900000000, -0.0156200500000000, -0.0128939800000000 ] - [ 0.0106967400000000, -0.0161304200000000, -0.0130564300000000 ] - [ 0.0109161800000000, -0.0157076300000000, -0.0129441100000000 ] - [ 0.0108572500000000, -0.0156718700000000, -0.0129165800000000 ] - [ -0.0109330700000000, 0.0157039400000000, -0.0129282200000000 ] - [ -0.0108646800000000, 0.0157163200000000, -0.0129086200000000 ] - [ -0.0108369600000000, 0.0155651600000000, -0.0128543200000000 ] - [ -0.0108559700000000, 0.0156292800000000, -0.0129013700000000 ] - [ -0.0003040700000000, 0.0000000000000000, -0.0089661300000000 ] - [ -0.0006599500000000, 0.0000000000000000, -0.0095161600000000 ] - [ -0.0002652400000000, 0.0000000000000000, -0.0090414400000000 ] - [ -0.0003333000000000, 0.0000000000000000, -0.0091554700000000 ] - [ -0.0236908500000000, 0.0000000000000000, 0.0310007700000000 ] - [ -0.0228219800000000, 0.0000000000000000, 0.0319978500000000 ] - [ -0.0236974000000000, 0.0000000000000000, 0.0314351600000000 ] - [ -0.0235233400000000, 0.0000000000000000, 0.0314948000000000 ] - [ 0.0235759300000000, -0.0000859300000000, 0.0313927900000000 ] - [ 0.0235675300000000, -0.0000583600000000, 0.0314371100000000 ] - [ 0.0235759300000000, 0.0000859300000000, 0.0313927900000000 ] - [ 0.0235675300000000, 0.0000583600000000, 0.0314371100000000 ] - [ -0.0216674000000000, 0.0000000000000000, -0.0355703800000000 ] - [ -0.0235379400000000, 0.0000000000000000, -0.0314644500000000 ] - [ -0.0235975100000000, 0.0000000000000000, -0.0317459400000000 ] - [ -0.0235456500000000, 0.0000000000000000, -0.0314514200000000 ] - [ 0.0226206300000000, 0.0026165100000000, -0.0296351400000000 ] - [ 0.0235590800000000, -0.0000021800000000, -0.0314332400000000 ] - [ 0.0226206300000000, -0.0026165100000000, -0.0296351400000000 ] - [ 0.0235590800000000, 0.0000021800000000, -0.0314332400000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0063234900000000, -0.0000726200000000, -0.0012844100000000 ] - [ 0.0062875800000000, -0.0000173700000000, -0.0011467000000000 ] - [ 0.0063234900000000, 0.0000726200000000, -0.0012844100000000 ] - [ 0.0062875800000000, 0.0000173700000000, -0.0011467000000000 ] - [ 0.0021687600000000, 0.0000000000000000, 0.0007375000000000 ] - [ -0.0064219700000000, 0.0000000000000000, 0.0011661900000000 ] - [ -0.0063244500000000, 0.0000000000000000, 0.0012278200000000 ] - [ -0.0064208700000000, 0.0000000000000000, 0.0011622200000000 ] - [ 0.0063157600000000, -0.0000172700000000, 0.0011787800000000 ] - [ 0.0064344100000000, -0.0000283100000000, 0.0011070800000000 ] - [ 0.0063157600000000, 0.0000172700000000, 0.0011787800000000 ] - [ 0.0064344100000000, 0.0000283100000000, 0.0011070800000000 ] - [ -0.0052203100000000, 0.0000000000000000, 0.0015035300000000 ] - [ -0.0064166100000000, 0.0000000000000000, -0.0011837400000000 ] - [ -0.0063017600000000, 0.0000000000000000, -0.0011942100000000 ] - [ -0.0064003400000000, 0.0000000000000000, -0.0011721800000000 ] - [ 0.0031639600000000, -0.0000847900000000, -0.0033997700000000 ] - [ 0.0028044800000000, -0.0000020900000000, -0.0036903900000000 ] - [ 0.0031639600000000, 0.0000847900000000, -0.0033997700000000 ] - [ 0.0028044800000000, 0.0000020900000000, -0.0036903900000000 ] - [ -0.0028648100000000, 0.0000000000000000, 0.0037059900000000 ] - [ -0.0030469300000000, 0.0000000000000000, 0.0040620600000000 ] - [ -0.0029403100000000, 0.0000000000000000, 0.0036677200000000 ] - [ -0.0028001000000000, 0.0000000000000000, 0.0037355800000000 ] - [ 0.0029296200000000, -0.0000237600000000, 0.0037174500000000 ] - [ 0.0028737000000000, 0.0000002100000000, 0.0036388600000000 ] - [ 0.0029296200000000, 0.0000237600000000, 0.0037174500000000 ] - [ 0.0028737000000000, -0.0000002100000000, 0.0036388600000000 ] - [ -0.0027853900000000, 0.0000000000000000, -0.0038521400000000 ] - [ -0.0029345200000000, 0.0000000000000000, -0.0036921500000000 ] - [ -0.0028691900000000, 0.0000000000000000, -0.0037397500000000 ] - [ -0.0029290300000000, 0.0000000000000000, -0.0036895000000000 ] - [ -0.0264586500000000, 0.0000000000000000, -0.0151057700000000 ] - [ 0.0003008800000000, 0.0000000000000000, 0.0090661400000000 ] - [ 0.0001147800000000, 0.0000000000000000, 0.0086423000000000 ] - [ 0.0003120200000000, 0.0000000000000000, 0.0090748400000000 ] - [ 0.0003004600000000, 0.0000000000000000, -0.0091092900000000 ] - [ 0.0003006600000000, 0.0000000000000000, -0.0089116500000000 ] - [ 0.0002826200000000, 0.0000000000000000, -0.0090384700000000 ] - [ 0.0002828100000000, 0.0000000000000000, -0.0090019900000000 ] - [ -0.0003312300000000, 0.0000223300000000, 0.0091240800000000 ] - [ -0.0002781600000000, 0.0000032300000000, 0.0090429800000000 ] - [ -0.0003312300000000, -0.0000223300000000, 0.0091240800000000 ] - [ -0.0002781600000000, -0.0000032300000000, 0.0090429800000000 ] - [ -0.0008897000000000, -0.0000365800000000, 0.0016251900000000 ] - [ -0.0005709600000000, 0.0000039100000000, 0.0015408200000000 ] - [ -0.0008897000000000, 0.0000365800000000, 0.0016251900000000 ] - [ -0.0005709600000000, -0.0000039100000000, 0.0015408200000000 ] - [ -0.0003625800000000, 0.0000612800000000, -0.0015420600000000 ] - [ -0.0004258900000000, -0.0000732400000000, -0.0015175800000000 ] - [ -0.0003625800000000, -0.0000612800000000, -0.0015420600000000 ] - [ -0.0004258900000000, 0.0000732400000000, -0.0015175800000000 ] - [ -0.0020917700000000, 0.0000000000000000, 0.0076211200000000 ] - [ 0.0007936400000000, 0.0000000000000000, 0.0015615200000000 ] - [ 0.0006964300000000, 0.0000000000000000, 0.0016265000000000 ] - [ 0.0008004600000000, 0.0000000000000000, 0.0015662000000000 ] - [ 0.0110596900000000, -0.0154244500000000, 0.0123832800000000 ] - [ 0.0109189300000000, -0.0157020500000000, 0.0129394800000000 ] - [ 0.0108537600000000, -0.0155921600000000, 0.0128621700000000 ] - [ 0.0109101200000000, -0.0157034400000000, 0.0129340100000000 ] - [ 0.0007902500000000, 0.0000000000000000, -0.0015843700000000 ] - [ 0.0004624600000000, 0.0000000000000000, -0.0013618700000000 ] - [ 0.0007394900000000, 0.0000000000000000, -0.0015657700000000 ] - [ 0.0005828800000000, 0.0000000000000000, -0.0015315900000000 ] - [ 0.0108969600000000, 0.0156761100000000, -0.0129286200000000 ] - [ 0.0118269400000000, 0.0161297200000000, -0.0130938200000000 ] - [ 0.0109690700000000, 0.0157430700000000, -0.0129591600000000 ] - [ 0.0107774000000000, 0.0154841300000000, -0.0127625800000000 ] - [ -0.0137480700000000, 0.0180170700000000, 0.0101339500000000 ] - [ -0.0108561500000000, 0.0156398600000000, 0.0128984200000000 ] - [ -0.0107812700000000, 0.0154459900000000, 0.0128421000000000 ] - [ -0.0108493600000000, 0.0156353500000000, 0.0128937800000000 ] - [ 0.0110596900000000, 0.0154244500000000, 0.0123832800000000 ] - [ 0.0109189300000000, 0.0157020500000000, 0.0129394800000000 ] - [ 0.0108537600000000, 0.0155921600000000, 0.0128621700000000 ] - [ 0.0109101200000000, 0.0157034400000000, 0.0129340100000000 ] - [ -0.0108738300000000, -0.0156448100000000, -0.0129020200000000 ] - [ -0.0108854100000000, -0.0156827300000000, -0.0129242300000000 ] - [ -0.0108796100000000, -0.0155835400000000, -0.0129321600000000 ] - [ -0.0109100200000000, -0.0157053500000000, -0.0129025200000000 ] - [ -0.0107812700000000, -0.0154459900000000, 0.0128421000000000 ] - [ -0.0108493600000000, -0.0156353500000000, 0.0128937800000000 ] - [ -0.0137480700000000, -0.0180170700000000, 0.0101339500000000 ] - [ -0.0108561500000000, -0.0156398600000000, 0.0128984200000000 ] - [ 0.0108969600000000, -0.0156761100000000, -0.0129286200000000 ] - [ 0.0118269400000000, -0.0161297200000000, -0.0130938200000000 ] - [ 0.0109690700000000, -0.0157430700000000, -0.0129591600000000 ] - [ 0.0107774000000000, -0.0154841300000000, -0.0127625800000000 ] - [ -0.0108796100000000, 0.0155835400000000, -0.0129321600000000 ] - [ -0.0109100200000000, 0.0157053500000000, -0.0129025200000000 ] - [ -0.0108738300000000, 0.0156448100000000, -0.0129020200000000 ] - [ -0.0108854100000000, 0.0156827300000000, -0.0129242300000000 ] - [ -0.0002822200000000, -0.0000135200000000, -0.0089338300000000 ] - [ 0.0000467500000000, -0.0000141400000000, -0.0097188000000000 ] - [ -0.0002822200000000, 0.0000135200000000, -0.0089338300000000 ] - [ 0.0000467500000000, 0.0000141400000000, -0.0097188000000000 ] - [ -0.0237924500000000, -0.0000218800000000, 0.0313453900000000 ] - [ -0.0240097400000000, 0.0004076200000000, 0.0317897900000000 ] - [ -0.0237924500000000, 0.0000218800000000, 0.0313453900000000 ] - [ -0.0240097400000000, -0.0004076200000000, 0.0317897900000000 ] - [ 0.0235653200000000, 0.0000000000000000, 0.0315975100000000 ] - [ 0.0237930000000000, 0.0000000000000000, 0.0313589400000000 ] - [ 0.0234714100000000, 0.0000000000000000, 0.0314438500000000 ] - [ 0.0236614200000000, 0.0000000000000000, 0.0314081700000000 ] - [ -0.0234470300000000, 0.0001060100000000, -0.0315228600000000 ] - [ -0.0236376000000000, 0.0000090100000000, -0.0314450500000000 ] - [ -0.0234470300000000, -0.0001060100000000, -0.0315228600000000 ] - [ -0.0236376000000000, -0.0000090100000000, -0.0314450500000000 ] - [ 0.0463179100000000, 0.0000000000000000, -0.0090679300000000 ] - [ 0.0234747300000000, 0.0000000000000000, -0.0314575300000000 ] - [ 0.0233998000000000, 0.0000000000000000, -0.0310076800000000 ] - [ 0.0234521700000000, 0.0000000000000000, -0.0314503300000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0063917100000000, 0.0000690900000000, -0.0010916200000000 ] - [ 0.0064280700000000, 0.0000170500000000, -0.0012277900000000 ] - [ 0.0063917100000000, -0.0000690900000000, -0.0010916200000000 ] - [ 0.0064280700000000, -0.0000170500000000, -0.0012277900000000 ] - [ -0.0152192500000000, 0.0000000000000000, 0.0016909900000000 ] - [ -0.0062945400000000, 0.0000000000000000, 0.0012083600000000 ] - [ -0.0063915900000000, 0.0000000000000000, 0.0011478100000000 ] - [ -0.0062959700000000, 0.0000000000000000, 0.0012124300000000 ] - [ 0.0063997700000000, 0.0000170300000000, 0.0011960000000000 ] - [ 0.0062827600000000, 0.0000266400000000, 0.0012659100000000 ] - [ 0.0063997700000000, -0.0000170300000000, 0.0011960000000000 ] - [ 0.0062827600000000, -0.0000266400000000, 0.0012659100000000 ] - [ -0.0074967100000000, 0.0000000000000000, -0.0038362400000000 ] - [ -0.0062994400000000, 0.0000000000000000, -0.0011911500000000 ] - [ -0.0064135500000000, 0.0000000000000000, -0.0011804400000000 ] - [ -0.0063156400000000, 0.0000000000000000, -0.0012026200000000 ] - [ 0.0026260100000000, 0.0000905000000000, -0.0039719500000000 ] - [ 0.0029879900000000, 0.0000020700000000, -0.0036894100000000 ] - [ 0.0026260100000000, -0.0000905000000000, -0.0039719500000000 ] - [ 0.0029879900000000, -0.0000020700000000, -0.0036894100000000 ] - [ -0.0029324300000000, 0.0000000000000000, 0.0036729400000000 ] - [ -0.0027437900000000, 0.0000000000000000, 0.0033203400000000 ] - [ -0.0028529100000000, 0.0000000000000000, 0.0037118100000000 ] - [ -0.0029915300000000, 0.0000000000000000, 0.0036445500000000 ] - [ 0.0028639800000000, 0.0000237800000000, 0.0036622800000000 ] - [ 0.0029186900000000, -0.0000005100000000, 0.0037403200000000 ] - [ 0.0028639800000000, -0.0000237800000000, 0.0036622800000000 ] - [ 0.0029186900000000, 0.0000005100000000, 0.0037403200000000 ] - [ -0.0030076700000000, 0.0000000000000000, -0.0035336200000000 ] - [ -0.0028584600000000, 0.0000000000000000, -0.0036877100000000 ] - [ -0.0029233500000000, 0.0000000000000000, -0.0036407900000000 ] - [ -0.0028641700000000, 0.0000000000000000, -0.0036902600000000 ] - [ 0.0271517900000000, 0.0000000000000000, 0.0326458500000000 ] - [ 0.0002744500000000, 0.0000000000000000, 0.0090253400000000 ] - [ 0.0004591300000000, 0.0000000000000000, 0.0094438100000000 ] - [ 0.0002633300000000, 0.0000000000000000, 0.0090167900000000 ] - [ 0.0002746400000000, 0.0000000000000000, -0.0089799200000000 ] - [ 0.0002749900000000, 0.0000000000000000, -0.0091771000000000 ] - [ 0.0002923700000000, 0.0000000000000000, -0.0090521500000000 ] - [ 0.0002925100000000, 0.0000000000000000, -0.0090887800000000 ] - [ -0.0002442500000000, -0.0000221700000000, 0.0089755400000000 ] - [ -0.0002967200000000, -0.0000031700000000, 0.0090480400000000 ] - [ -0.0002442500000000, 0.0000221700000000, 0.0089755400000000 ] - [ -0.0002967200000000, 0.0000031700000000, 0.0090480400000000 ] - [ -0.0004609000000000, 0.0000381400000000, 0.0014885300000000 ] - [ -0.0007796400000000, -0.0000038500000000, 0.0015730500000000 ] - [ -0.0004609000000000, -0.0000381400000000, 0.0014885300000000 ] - [ -0.0007796400000000, 0.0000038500000000, 0.0015730500000000 ] - [ -0.0009880000000000, -0.0000595000000000, -0.0015722900000000 ] - [ -0.0009234700000000, 0.0000724200000000, -0.0015960000000000 ] - [ -0.0009880000000000, 0.0000595000000000, -0.0015722900000000 ] - [ -0.0009234700000000, -0.0000724200000000, -0.0015960000000000 ] - [ 0.0034831600000000, 0.0000000000000000, -0.0045765200000000 ] - [ 0.0005580500000000, 0.0000000000000000, 0.0015523000000000 ] - [ 0.0006560200000000, 0.0000000000000000, 0.0014875000000000 ] - [ 0.0005516900000000, 0.0000000000000000, 0.0015477100000000 ] - [ 0.0107126300000000, -0.0159203600000000, 0.0134596400000000 ] - [ 0.0108485600000000, -0.0156308600000000, 0.0128925200000000 ] - [ 0.0109123500000000, -0.0157385600000000, 0.0129690800000000 ] - [ 0.0108574900000000, -0.0156296600000000, 0.0128980400000000 ] - [ 0.0005616900000000, 0.0000000000000000, -0.0015293900000000 ] - [ 0.0008848300000000, 0.0000000000000000, -0.0017493400000000 ] - [ 0.0006124400000000, 0.0000000000000000, -0.0015482000000000 ] - [ 0.0007682700000000, 0.0000000000000000, -0.0015816100000000 ] - [ 0.0108712000000000, 0.0156564300000000, -0.0129035400000000 ] - [ 0.0099622100000000, 0.0152105300000000, -0.0127377800000000 ] - [ 0.0107986400000000, 0.0155899500000000, -0.0128728300000000 ] - [ 0.0109889800000000, 0.0158475300000000, -0.0130677500000000 ] - [ -0.0080457500000000, 0.0133221700000000, 0.0157121900000000 ] - [ -0.0109104000000000, 0.0156925000000000, 0.0129331400000000 ] - [ -0.0109844300000000, 0.0158845000000000, 0.0129882700000000 ] - [ -0.0109172700000000, 0.0156968000000000, 0.0129377500000000 ] - [ 0.0107126300000000, 0.0159203600000000, 0.0134596400000000 ] - [ 0.0108485600000000, 0.0156308600000000, 0.0128925200000000 ] - [ 0.0109123500000000, 0.0157385600000000, 0.0129690800000000 ] - [ 0.0108574900000000, 0.0156296600000000, 0.0128980400000000 ] - [ -0.0108935100000000, -0.0156876000000000, -0.0129296600000000 ] - [ -0.0108815700000000, -0.0156497000000000, -0.0129074900000000 ] - [ -0.0108865100000000, -0.0157475900000000, -0.0128983300000000 ] - [ -0.0108581000000000, -0.0156288300000000, -0.0129299100000000 ] - [ -0.0109844300000000, -0.0158845000000000, 0.0129882700000000 ] - [ -0.0109172700000000, -0.0156968000000000, 0.0129377500000000 ] - [ -0.0080457500000000, -0.0133221700000000, 0.0157121900000000 ] - [ -0.0109104000000000, -0.0156925000000000, 0.0129331400000000 ] - [ 0.0108712000000000, -0.0156564300000000, -0.0129035400000000 ] - [ 0.0099622100000000, -0.0152105300000000, -0.0127377800000000 ] - [ 0.0107986400000000, -0.0155899500000000, -0.0128728300000000 ] - [ 0.0109889800000000, -0.0158475300000000, -0.0130677500000000 ] - [ -0.0108865100000000, 0.0157475900000000, -0.0128983300000000 ] - [ -0.0108581000000000, 0.0156288300000000, -0.0129299100000000 ] - [ -0.0108935100000000, 0.0156876000000000, -0.0129296600000000 ] - [ -0.0108815700000000, 0.0156497000000000, -0.0129074900000000 ] - [ -0.0002923400000000, 0.0000143000000000, -0.0091588100000000 ] - [ -0.0006193000000000, 0.0000153400000000, -0.0083824100000000 ] - [ -0.0002923400000000, -0.0000143000000000, -0.0091588100000000 ] - [ -0.0006193000000000, -0.0000153400000000, -0.0083824100000000 ] - [ -0.0233118600000000, 0.0000215300000000, 0.0315441000000000 ] - [ -0.0230957000000000, -0.0004078100000000, 0.0311032800000000 ] - [ -0.0233118600000000, -0.0000215300000000, 0.0315441000000000 ] - [ -0.0230957000000000, 0.0004078100000000, 0.0311032800000000 ] - [ 0.0235370900000000, 0.0000000000000000, 0.0312908100000000 ] - [ 0.0233159800000000, 0.0000000000000000, 0.0315293800000000 ] - [ 0.0236313300000000, 0.0000000000000000, 0.0314452200000000 ] - [ 0.0234424200000000, 0.0000000000000000, 0.0314804700000000 ] - [ -0.0236630000000000, -0.0000983300000000, -0.0313716300000000 ] - [ -0.0234664500000000, -0.0000090400000000, -0.0314442300000000 ] - [ -0.0236630000000000, 0.0000983300000000, -0.0313716300000000 ] - [ -0.0234664500000000, 0.0000090400000000, -0.0314442300000000 ] - [ 0.0009739900000000, 0.0000000000000000, -0.0533523600000000 ] - [ 0.0236275100000000, 0.0000000000000000, -0.0314313600000000 ] - [ 0.0236999700000000, 0.0000000000000000, -0.0318747200000000 ] - [ 0.0236496600000000, 0.0000000000000000, -0.0314386600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0063161600000000, -0.0000510000000000, -0.0013358200000000 ] - [ 0.0063759300000000, 0.0000018600000000, -0.0012042700000000 ] - [ 0.0063980000000000, -0.0000475100000000, -0.0010403200000000 ] - [ 0.0063402000000000, 0.0000019100000000, -0.0011720100000000 ] - [ -0.0063409800000000, 0.0000820100000000, 0.0011901600000000 ] - [ -0.0063582600000000, 0.0000592000000000, 0.0011881100000000 ] - [ -0.0063582700000000, -0.0001207600000000, 0.0011884900000000 ] - [ -0.0063583500000000, -0.0000600500000000, 0.0011881300000000 ] - [ 0.0063497800000000, 0.0000013600000000, 0.0011712300000000 ] - [ 0.0064217300000000, -0.0000499700000000, 0.0012304600000000 ] - [ 0.0063656800000000, 0.0000016200000000, 0.0012053300000000 ] - [ 0.0062949500000000, -0.0000488300000000, 0.0011439600000000 ] - [ -0.0063664300000000, -0.0002503300000000, -0.0012019700000000 ] - [ -0.0063580900000000, 0.0000323000000000, -0.0011883400000000 ] - [ -0.0063580000000000, -0.0000911800000000, -0.0011882000000000 ] - [ -0.0063580100000000, -0.0000307100000000, -0.0011882100000000 ] - [ 0.0027471400000000, 0.0012867700000000, -0.0032934200000000 ] - [ 0.0028661100000000, 0.0000009400000000, -0.0036945800000000 ] - [ 0.0030646000000000, 0.0013864800000000, -0.0040869300000000 ] - [ 0.0029250000000000, 0.0000008400000000, -0.0036849700000000 ] - [ -0.0028977600000000, 0.0000724000000000, 0.0036895900000000 ] - [ -0.0028929600000000, 0.0000436300000000, 0.0036898300000000 ] - [ -0.0028958400000000, -0.0000615200000000, 0.0036897600000000 ] - [ -0.0028952600000000, -0.0000448100000000, 0.0036899700000000 ] - [ 0.0028614600000000, 0.0000015000000000, 0.0037373800000000 ] - [ 0.0029159000000000, -0.0000000400000000, 0.0037117100000000 ] - [ 0.0029301300000000, 0.0000016000000000, 0.0036419800000000 ] - [ 0.0028746000000000, -0.0000000800000000, 0.0036675600000000 ] - [ -0.0028956300000000, 0.0001500300000000, -0.0036925400000000 ] - [ -0.0028957200000000, 0.0000148600000000, -0.0036898300000000 ] - [ -0.0028956800000000, -0.0000701800000000, -0.0036900900000000 ] - [ -0.0028957200000000, -0.0000116600000000, -0.0036898100000000 ] - [ 0.0002108400000000, -0.0166073900000000, 0.0087903400000000 ] - [ 0.0002877100000000, -0.0000210600000000, 0.0090463300000000 ] - [ 0.0002866700000000, 0.0004555800000000, 0.0090420400000000 ] - [ 0.0002876900000000, 0.0000186800000000, 0.0090464200000000 ] - [ 0.0002874200000000, 0.0000054400000000, -0.0090446000000000 ] - [ 0.0002879500000000, 0.0000054400000000, -0.0090452300000000 ] - [ 0.0002874400000000, 0.0000143800000000, -0.0090452100000000 ] - [ 0.0002877400000000, 0.0000144400000000, -0.0090455100000000 ] - [ -0.0002659200000000, 0.0000350800000000, 0.0089714400000000 ] - [ -0.0002843600000000, 0.0000016400000000, 0.0090333500000000 ] - [ -0.0003105700000000, 0.0000347900000000, 0.0091293600000000 ] - [ -0.0002909000000000, 0.0000011800000000, 0.0090585600000000 ] - [ -0.0006409300000000, -0.0000760600000000, 0.0015060200000000 ] - [ -0.0006460200000000, -0.0000004400000000, 0.0015447700000000 ] - [ -0.0007090200000000, -0.0000772700000000, 0.0016080200000000 ] - [ -0.0007041400000000, -0.0000004800000000, 0.0015692900000000 ] - [ 0.0000100900000000, 0.0000695300000000, -0.0014635400000000 ] - [ -0.0007952600000000, 0.0000250200000000, -0.0015640500000000 ] - [ -0.0013622700000000, 0.0000692000000000, -0.0016512000000000 ] - [ -0.0005552400000000, 0.0000254300000000, -0.0015498600000000 ] - [ 0.0006980100000000, -0.0007828200000000, 0.0015571300000000 ] - [ 0.0006745800000000, -0.0000121300000000, 0.0015567400000000 ] - [ 0.0006757200000000, 0.0000379300000000, 0.0015569300000000 ] - [ 0.0006746500000000, 0.0000064100000000, 0.0015567300000000 ] - [ 0.0112072900000000, -0.0151704200000000, 0.0120315000000000 ] - [ 0.0108811600000000, -0.0156717900000000, 0.0129141500000000 ] - [ 0.0108060300000000, -0.0155865300000000, 0.0128954900000000 ] - [ 0.0108796600000000, -0.0156578600000000, 0.0129114300000000 ] - [ 0.0006755100000000, 0.0000002500000000, -0.0015569400000000 ] - [ 0.0006734000000000, -0.0000671000000000, -0.0015555700000000 ] - [ 0.0006753100000000, 0.0000022200000000, -0.0015569700000000 ] - [ 0.0006751700000000, 0.0000283200000000, -0.0015565500000000 ] - [ 0.0107786000000000, 0.0154929900000000, -0.0127725700000000 ] - [ 0.0112778400000000, 0.0159274300000000, -0.0129743300000000 ] - [ 0.0110269000000000, 0.0158172900000000, -0.0129794500000000 ] - [ 0.0108998100000000, 0.0157364800000000, -0.0130023100000000 ] - [ -0.0090859500000000, 0.0131654800000000, 0.0193054100000000 ] - [ -0.0108617000000000, 0.0156299100000000, 0.0128981400000000 ] - [ -0.0108081100000000, 0.0156027600000000, 0.0129387800000000 ] - [ -0.0109020300000000, 0.0156977800000000, 0.0129326600000000 ] - [ 0.0105579300000000, 0.0161687600000000, 0.0138128600000000 ] - [ 0.0108857500000000, 0.0156598800000000, 0.0129170600000000 ] - [ 0.0109592000000000, 0.0157435900000000, 0.0129352000000000 ] - [ 0.0108873600000000, 0.0156738800000000, 0.0129197500000000 ] - [ -0.0108588700000000, -0.0156169400000000, -0.0128877000000000 ] - [ -0.0108756900000000, -0.0156228700000000, -0.0128994500000000 ] - [ -0.0108530600000000, -0.0156775900000000, -0.0128937400000000 ] - [ -0.0109044500000000, -0.0156531900000000, -0.0128914000000000 ] - [ -0.0109564300000000, -0.0157241600000000, 0.0128910800000000 ] - [ -0.0108645400000000, -0.0156331300000000, 0.0128978300000000 ] - [ -0.0126903500000000, -0.0182017300000000, 0.0064759800000000 ] - [ -0.0109046400000000, -0.0157009600000000, 0.0129323100000000 ] - [ 0.0109872700000000, -0.0158369800000000, -0.0130572200000000 ] - [ 0.0104933500000000, -0.0154121700000000, -0.0128600400000000 ] - [ 0.0107392800000000, -0.0155136500000000, -0.0128510800000000 ] - [ 0.0108665100000000, -0.0155948300000000, -0.0128285800000000 ] - [ -0.0109137100000000, 0.0156528100000000, -0.0129364300000000 ] - [ -0.0108626400000000, 0.0156784300000000, -0.0129397400000000 ] - [ -0.0109086100000000, 0.0157146600000000, -0.0129432700000000 ] - [ -0.0108913100000000, 0.0157087600000000, -0.0129315100000000 ] - [ -0.0003015600000000, 0.0000334900000000, -0.0088682600000000 ] - [ -0.0003047200000000, -0.0000125600000000, -0.0087184700000000 ] - [ -0.0002737000000000, 0.0000332400000000, -0.0092267700000000 ] - [ -0.0002752600000000, -0.0000142700000000, -0.0093784200000000 ] - [ -0.0241407400000000, 0.0000740900000000, 0.0312951700000000 ] - [ -0.0233280700000000, -0.0002801900000000, 0.0313258700000000 ] - [ -0.0229596100000000, 0.0000748800000000, 0.0315939900000000 ] - [ -0.0237740100000000, -0.0002854000000000, 0.0315695800000000 ] - [ 0.0235511200000000, -0.0000731300000000, 0.0314438100000000 ] - [ 0.0235530600000000, -0.0001400500000000, 0.0314437300000000 ] - [ 0.0235512300000000, -0.0000552200000000, 0.0314441200000000 ] - [ 0.0235513300000000, -0.0000495900000000, 0.0314440600000000 ] - [ -0.0234797400000000, -0.0001663800000000, -0.0314745200000000 ] - [ -0.0235901400000000, -0.0000048900000000, -0.0314473200000000 ] - [ -0.0236266000000000, -0.0001733500000000, -0.0314190400000000 ] - [ -0.0235131300000000, -0.0000048400000000, -0.0314412700000000 ] - [ 0.0235997100000000, 0.0190382700000000, -0.0311403000000000 ] - [ 0.0235510200000000, 0.0000442900000000, -0.0314442000000000 ] - [ 0.0235490400000000, -0.0002021900000000, -0.0314387700000000 ] - [ 0.0235511900000000, -0.0000392100000000, -0.0314443900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0058508300000000, -0.0008825400000000, -0.0012907700000000 ] - [ 0.0063203700000000, -0.0000322100000000, -0.0011261800000000 ] - [ 0.0058508300000000, 0.0008825400000000, -0.0012907700000000 ] - [ 0.0063203700000000, 0.0000322100000000, -0.0011261800000000 ] - [ -0.0062232300000000, 0.0000000000000000, 0.0024345800000000 ] - [ -0.0065177500000000, 0.0000000000000000, 0.0011384200000000 ] - [ -0.0063980600000000, 0.0000000000000000, 0.0013438300000000 ] - [ -0.0064813700000000, 0.0000000000000000, 0.0011373100000000 ] - [ 0.0062831300000000, -0.0000659500000000, 0.0011840900000000 ] - [ 0.0066658200000000, -0.0003876100000000, 0.0006607300000000 ] - [ 0.0062831300000000, 0.0000659500000000, 0.0011840900000000 ] - [ 0.0066658200000000, 0.0003876100000000, 0.0006607300000000 ] - [ -0.0040370000000000, 0.0000000000000000, 0.0019545400000000 ] - [ -0.0064102500000000, 0.0000000000000000, -0.0012221400000000 ] - [ -0.0063088900000000, 0.0000000000000000, -0.0011235900000000 ] - [ -0.0063818800000000, 0.0000000000000000, -0.0011901800000000 ] - [ 0.0026901900000000, 0.0018663800000000, -0.0021887100000000 ] - [ 0.0028226700000000, -0.0000074200000000, -0.0036840000000000 ] - [ 0.0026901900000000, -0.0018663800000000, -0.0021887100000000 ] - [ 0.0028226700000000, 0.0000074200000000, -0.0036840000000000 ] - [ -0.0039064100000000, 0.0000000000000000, 0.0036084100000000 ] - [ -0.0018776000000000, 0.0000000000000000, 0.0041526300000000 ] - [ -0.0030017000000000, 0.0000000000000000, 0.0036846400000000 ] - [ -0.0026732000000000, 0.0000000000000000, 0.0037988800000000 ] - [ 0.0030845000000000, -0.0000266200000000, 0.0036209000000000 ] - [ 0.0027668900000000, -0.0000094800000000, 0.0035664500000000 ] - [ 0.0030845000000000, 0.0000266200000000, 0.0036209000000000 ] - [ 0.0027668900000000, 0.0000094800000000, 0.0035664500000000 ] - [ -0.0030002400000000, 0.0000000000000000, -0.0053437000000000 ] - [ -0.0028962500000000, 0.0000000000000000, -0.0037037800000000 ] - [ -0.0028469400000000, 0.0000000000000000, -0.0039291000000000 ] - [ -0.0029239900000000, 0.0000000000000000, -0.0036909300000000 ] - [ -0.0230730800000000, 0.0000000000000000, -0.1708547000000000 ] - [ 0.0003080200000000, 0.0000000000000000, 0.0089732200000000 ] - [ -0.0001124800000000, 0.0000000000000000, 0.0075979000000000 ] - [ 0.0003165100000000, 0.0000000000000000, 0.0090122900000000 ] - [ 0.0001548700000000, 0.0000000000000000, -0.0083767500000000 ] - [ 0.0003527500000000, 0.0000000000000000, -0.0083743400000000 ] - [ 0.0002437000000000, 0.0000000000000000, -0.0088565300000000 ] - [ 0.0002808600000000, 0.0000000000000000, -0.0088561200000000 ] - [ -0.0003614100000000, 0.0000798900000000, 0.0113755700000000 ] - [ -0.0002846700000000, 0.0000126900000000, 0.0090983900000000 ] - [ -0.0003614100000000, -0.0000798900000000, 0.0113755700000000 ] - [ -0.0002846700000000, -0.0000126900000000, 0.0090983900000000 ] - [ -0.0005622700000000, 0.0002762100000000, 0.0014832700000000 ] - [ -0.0005709300000000, 0.0000138400000000, 0.0015506700000000 ] - [ -0.0005622700000000, -0.0002762100000000, 0.0014832700000000 ] - [ -0.0005709300000000, -0.0000138400000000, 0.0015506700000000 ] - [ -0.0012077200000000, 0.0000260900000000, -0.0018878900000000 ] - [ -0.0003237500000000, -0.0001465200000000, -0.0016223700000000 ] - [ -0.0012077200000000, -0.0000260900000000, -0.0018878900000000 ] - [ -0.0003237500000000, 0.0001465200000000, -0.0016223700000000 ] - [ 0.0130009100000000, 0.0000000000000000, 0.0026089800000000 ] - [ 0.0007628100000000, 0.0000000000000000, 0.0015315600000000 ] - [ 0.0010400600000000, 0.0000000000000000, 0.0017219200000000 ] - [ 0.0008077900000000, 0.0000000000000000, 0.0015456100000000 ] - [ 0.0114693800000000, -0.0181209300000000, 0.0150188900000000 ] - [ 0.0109298700000000, -0.0157010100000000, 0.0129566800000000 ] - [ 0.0106429100000000, -0.0153754000000000, 0.0128743800000000 ] - [ 0.0109310800000000, -0.0157262800000000, 0.0129533900000000 ] - [ 0.0008304800000000, 0.0000000000000000, -0.0015508600000000 ] - [ -0.0004186900000000, 0.0000000000000000, -0.0009548600000000 ] - [ 0.0007125600000000, 0.0000000000000000, -0.0015619800000000 ] - [ 0.0006062200000000, 0.0000000000000000, -0.0015062500000000 ] - [ 0.0108979100000000, 0.0155511100000000, -0.0129542100000000 ] - [ 0.0121339000000000, 0.0170498200000000, -0.0137971300000000 ] - [ 0.0108742500000000, 0.0156815100000000, -0.0129371900000000 ] - [ 0.0106728100000000, 0.0153290500000000, -0.0126886200000000 ] - [ -0.0165986000000000, 0.0263502000000000, 0.0172973900000000 ] - [ -0.0107988800000000, 0.0156321200000000, 0.0128833600000000 ] - [ -0.0104256600000000, 0.0150805200000000, 0.0126569700000000 ] - [ -0.0108388900000000, 0.0156255000000000, 0.0128880700000000 ] - [ 0.0114693800000000, 0.0181209300000000, 0.0150188900000000 ] - [ 0.0109298700000000, 0.0157010100000000, 0.0129566800000000 ] - [ 0.0106429100000000, 0.0153754000000000, 0.0128743800000000 ] - [ 0.0109310800000000, 0.0157262800000000, 0.0129533900000000 ] - [ -0.0108573300000000, -0.0156020100000000, -0.0128740700000000 ] - [ -0.0108594800000000, -0.0156427000000000, -0.0129101900000000 ] - [ -0.0106790800000000, -0.0152910500000000, -0.0127638800000000 ] - [ -0.0109502400000000, -0.0159095700000000, -0.0130543600000000 ] - [ -0.0104256600000000, -0.0150805200000000, 0.0126569700000000 ] - [ -0.0108388900000000, -0.0156255000000000, 0.0128880700000000 ] - [ -0.0165986000000000, -0.0263502000000000, 0.0172973900000000 ] - [ -0.0107988800000000, -0.0156321200000000, 0.0128833600000000 ] - [ 0.0108979100000000, -0.0155511100000000, -0.0129542100000000 ] - [ 0.0121339000000000, -0.0170498200000000, -0.0137971300000000 ] - [ 0.0108742500000000, -0.0156815100000000, -0.0129371900000000 ] - [ 0.0106728100000000, -0.0153290500000000, -0.0126886200000000 ] - [ -0.0106790800000000, 0.0152910500000000, -0.0127638800000000 ] - [ -0.0109502400000000, 0.0159095700000000, -0.0130543600000000 ] - [ -0.0108573300000000, 0.0156020100000000, -0.0128740700000000 ] - [ -0.0108594800000000, 0.0156427000000000, -0.0129101900000000 ] - [ -0.0001752900000000, 0.0001790200000000, -0.0094497500000000 ] - [ -0.0009568900000000, 0.0003302400000000, -0.0106235300000000 ] - [ -0.0001752900000000, -0.0001790200000000, -0.0094497500000000 ] - [ -0.0009568900000000, -0.0003302400000000, -0.0106235300000000 ] - [ -0.0231971800000000, -0.0003485800000000, 0.0318512400000000 ] - [ -0.0237843200000000, 0.0016682800000000, 0.0332863400000000 ] - [ -0.0231971800000000, 0.0003485800000000, 0.0318512400000000 ] - [ -0.0237843200000000, -0.0016682800000000, 0.0332863400000000 ] - [ 0.0234293300000000, 0.0000000000000000, 0.0311302900000000 ] - [ 0.0248241900000000, 0.0000000000000000, 0.0311944700000000 ] - [ 0.0234712700000000, 0.0000000000000000, 0.0313272000000000 ] - [ 0.0236340500000000, 0.0000000000000000, 0.0312798500000000 ] - [ -0.0248612900000000, 0.0015778400000000, -0.0330143100000000 ] - [ -0.0236490300000000, 0.0000116200000000, -0.0314837900000000 ] - [ -0.0248612900000000, -0.0015778400000000, -0.0330143100000000 ] - [ -0.0236490300000000, -0.0000116200000000, -0.0314837900000000 ] - [ 0.0448484300000000, 0.0000000000000000, 0.1286024400000000 ] - [ 0.0234687400000000, 0.0000000000000000, -0.0313764400000000 ] - [ 0.0227769700000000, 0.0000000000000000, -0.0296132600000000 ] - [ 0.0234312800000000, 0.0000000000000000, -0.0314051100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0068665100000000, 0.0008822000000000, -0.0010871100000000 ] - [ 0.0063951500000000, 0.0000324800000000, -0.0012479200000000 ] - [ 0.0068665100000000, -0.0008822000000000, -0.0010871100000000 ] - [ 0.0063951500000000, -0.0000324800000000, -0.0012479200000000 ] - [ -0.0065106900000000, 0.0000000000000000, -0.0000555500000000 ] - [ -0.0061982100000000, 0.0000000000000000, 0.0012353800000000 ] - [ -0.0063153300000000, 0.0000000000000000, 0.0010305500000000 ] - [ -0.0062350700000000, 0.0000000000000000, 0.0012364000000000 ] - [ 0.0064320100000000, 0.0000658700000000, 0.0011885300000000 ] - [ 0.0060476800000000, 0.0003881700000000, 0.0017119400000000 ] - [ 0.0064320100000000, -0.0000658700000000, 0.0011885300000000 ] - [ 0.0060476800000000, -0.0003881700000000, 0.0017119400000000 ] - [ -0.0085579100000000, 0.0000000000000000, -0.0041526800000000 ] - [ -0.0063058000000000, 0.0000000000000000, -0.0011506900000000 ] - [ -0.0064071400000000, 0.0000000000000000, -0.0012495300000000 ] - [ -0.0063339500000000, 0.0000000000000000, -0.0011824600000000 ] - [ 0.0031128800000000, -0.0018926800000000, -0.0051808000000000 ] - [ 0.0029713800000000, 0.0000075300000000, -0.0036960100000000 ] - [ 0.0031128800000000, 0.0018926800000000, -0.0051808000000000 ] - [ 0.0029713800000000, -0.0000075300000000, -0.0036960100000000 ] - [ -0.0018847900000000, 0.0000000000000000, 0.0037722900000000 ] - [ -0.0039095200000000, 0.0000000000000000, 0.0032185500000000 ] - [ -0.0027928400000000, 0.0000000000000000, 0.0036942100000000 ] - [ -0.0031225200000000, 0.0000000000000000, 0.0035808100000000 ] - [ 0.0027113700000000, 0.0000257600000000, 0.0037600100000000 ] - [ 0.0030262900000000, 0.0000095900000000, 0.0038144000000000 ] - [ 0.0027113700000000, -0.0000257600000000, 0.0037600100000000 ] - [ 0.0030262900000000, -0.0000095900000000, 0.0038144000000000 ] - [ -0.0027909900000000, 0.0000000000000000, -0.0020307800000000 ] - [ -0.0028997200000000, 0.0000000000000000, -0.0036762600000000 ] - [ -0.0029473900000000, 0.0000000000000000, -0.0034514800000000 ] - [ -0.0028715900000000, 0.0000000000000000, -0.0036890800000000 ] - [ 0.0247061800000000, 0.0000000000000000, 0.1964258600000000 ] - [ 0.0002658800000000, 0.0000000000000000, 0.0091190800000000 ] - [ 0.0006881500000000, 0.0000000000000000, 0.0105013600000000 ] - [ 0.0002574300000000, 0.0000000000000000, 0.0090794400000000 ] - [ 0.0004188800000000, 0.0000000000000000, -0.0097177300000000 ] - [ 0.0002226200000000, 0.0000000000000000, -0.0097168300000000 ] - [ 0.0003297400000000, 0.0000000000000000, -0.0092360500000000 ] - [ 0.0002935400000000, 0.0000000000000000, -0.0092362000000000 ] - [ -0.0002121300000000, -0.0000781400000000, 0.0067271400000000 ] - [ -0.0002889500000000, -0.0000126400000000, 0.0089927400000000 ] - [ -0.0002121300000000, 0.0000781400000000, 0.0067271400000000 ] - [ -0.0002889500000000, 0.0000126400000000, 0.0089927400000000 ] - [ -0.0007793100000000, -0.0002710100000000, 0.0016248700000000 ] - [ -0.0007779600000000, -0.0000138300000000, 0.0015635400000000 ] - [ -0.0007793100000000, 0.0002710100000000, 0.0016248700000000 ] - [ -0.0007779600000000, 0.0000138300000000, 0.0015635400000000 ] - [ -0.0001276100000000, -0.0000221000000000, -0.0012248600000000 ] - [ -0.0010270800000000, 0.0001478200000000, -0.0014912500000000 ] - [ -0.0001276100000000, 0.0000221000000000, -0.0012248600000000 ] - [ -0.0010270800000000, -0.0001478200000000, -0.0014912500000000 ] - [ -0.0117978700000000, 0.0000000000000000, 0.0005627100000000 ] - [ 0.0005884800000000, 0.0000000000000000, 0.0015835300000000 ] - [ 0.0003061200000000, 0.0000000000000000, 0.0013921900000000 ] - [ 0.0005440200000000, 0.0000000000000000, 0.0015695300000000 ] - [ 0.0102943900000000, -0.0132150000000000, 0.0108199500000000 ] - [ 0.0108373300000000, -0.0156328300000000, 0.0128762500000000 ] - [ 0.0111210600000000, -0.0159563100000000, 0.0129565200000000 ] - [ 0.0108363000000000, -0.0156076600000000, 0.0128796300000000 ] - [ 0.0005199400000000, 0.0000000000000000, -0.0015639200000000 ] - [ 0.0017684600000000, 0.0000000000000000, -0.0021542100000000 ] - [ 0.0006367300000000, 0.0000000000000000, -0.0015524800000000 ] - [ 0.0007456600000000, 0.0000000000000000, -0.0016082700000000 ] - [ 0.0108702400000000, 0.0157846500000000, -0.0128797800000000 ] - [ 0.0096131700000000, 0.0142672300000000, -0.0120339400000000 ] - [ 0.0108951100000000, 0.0156541900000000, -0.0128967200000000 ] - [ 0.0110921700000000, 0.0160041800000000, -0.0131443300000000 ] - [ -0.0050885500000000, 0.0048488400000000, 0.0085224100000000 ] - [ -0.0109682600000000, 0.0157013900000000, 0.0129495400000000 ] - [ -0.0113422600000000, 0.0162480300000000, 0.0131759100000000 ] - [ -0.0109282500000000, 0.0157083800000000, 0.0129450200000000 ] - [ 0.0102943900000000, 0.0132150000000000, 0.0108199500000000 ] - [ 0.0108373300000000, 0.0156328300000000, 0.0128762500000000 ] - [ 0.0111210600000000, 0.0159563100000000, 0.0129565200000000 ] - [ 0.0108363000000000, 0.0156076600000000, 0.0128796300000000 ] - [ -0.0109099900000000, -0.0157314100000000, -0.0129588800000000 ] - [ -0.0109064300000000, -0.0156897000000000, -0.0129218400000000 ] - [ -0.0110868900000000, -0.0160434100000000, -0.0130683300000000 ] - [ -0.0108150000000000, -0.0154213100000000, -0.0127771600000000 ] - [ -0.0113422600000000, -0.0162480300000000, 0.0131759100000000 ] - [ -0.0109282500000000, -0.0157083800000000, 0.0129450200000000 ] - [ -0.0050885500000000, -0.0048488400000000, 0.0085224100000000 ] - [ -0.0109682600000000, -0.0157013900000000, 0.0129495400000000 ] - [ 0.0108702400000000, -0.0157846500000000, -0.0128797800000000 ] - [ 0.0096131700000000, -0.0142672300000000, -0.0120339400000000 ] - [ 0.0108951100000000, -0.0156541900000000, -0.0128967200000000 ] - [ 0.0110921700000000, -0.0160041800000000, -0.0131443300000000 ] - [ -0.0110868900000000, 0.0160434100000000, -0.0130683300000000 ] - [ -0.0108150000000000, 0.0154213100000000, -0.0127771600000000 ] - [ -0.0109099900000000, 0.0157314100000000, -0.0129588800000000 ] - [ -0.0109064300000000, 0.0156897000000000, -0.0129218400000000 ] - [ -0.0003988900000000, -0.0001792700000000, -0.0086375900000000 ] - [ 0.0003797000000000, -0.0003291800000000, -0.0074612100000000 ] - [ -0.0003988900000000, 0.0001792700000000, -0.0086375900000000 ] - [ 0.0003797000000000, 0.0003291800000000, -0.0074612100000000 ] - [ -0.0239181900000000, 0.0003515300000000, 0.0310338900000000 ] - [ -0.0233120500000000, -0.0016789800000000, 0.0295898000000000 ] - [ -0.0239181900000000, -0.0003515300000000, 0.0310338900000000 ] - [ -0.0233120500000000, 0.0016789800000000, 0.0295898000000000 ] - [ 0.0236756800000000, 0.0000000000000000, 0.0317622400000000 ] - [ 0.0222793700000000, 0.0000000000000000, 0.0316946600000000 ] - [ 0.0236337000000000, 0.0000000000000000, 0.0315637000000000 ] - [ 0.0234692300000000, 0.0000000000000000, 0.0316099300000000 ] - [ -0.0222566100000000, -0.0015912400000000, -0.0298717000000000 ] - [ -0.0234572700000000, -0.0000118900000000, -0.0314063300000000 ] - [ -0.0222566100000000, 0.0015912400000000, -0.0298717000000000 ] - [ -0.0234572700000000, 0.0000118900000000, -0.0314063300000000 ] - [ 0.0010919200000000, 0.0000000000000000, -0.1992169100000000 ] - [ 0.0236351800000000, 0.0000000000000000, -0.0315140500000000 ] - [ 0.0243295000000000, 0.0000000000000000, -0.0332842200000000 ] - [ 0.0236728100000000, 0.0000000000000000, -0.0314856900000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0061307700000000, 0.0000000000000000, -0.0005366100000000 ] - [ 0.0059694300000000, 0.0000000000000000, -0.0011411600000000 ] - [ 0.0063994300000000, 0.0000000000000000, -0.0010855000000000 ] - [ 0.0061777600000000, 0.0000000000000000, -0.0012944900000000 ] - [ -0.0066766300000000, 0.0003125000000000, 0.0007861000000000 ] - [ -0.0066652900000000, -0.0002837200000000, 0.0012718200000000 ] - [ -0.0066766300000000, -0.0003125000000000, 0.0007861000000000 ] - [ -0.0066652900000000, 0.0002837200000000, 0.0012718200000000 ] - [ 0.0059692900000000, 0.0000000000000000, 0.0011619500000000 ] - [ 0.0082170300000000, 0.0000000000000000, -0.0001053400000000 ] - [ 0.0060544300000000, 0.0000000000000000, 0.0011978300000000 ] - [ 0.0068581500000000, 0.0000000000000000, 0.0012073000000000 ] - [ -0.0043351300000000, -0.0020632400000000, -0.0008168200000000 ] - [ -0.0067147900000000, -0.0000288100000000, -0.0012621500000000 ] - [ -0.0043351300000000, 0.0020632400000000, -0.0008168200000000 ] - [ -0.0067147900000000, 0.0000288100000000, -0.0012621500000000 ] - [ 0.0050300900000000, 0.0000000000000000, -0.0020118000000000 ] - [ 0.0024428200000000, 0.0000000000000000, -0.0036558000000000 ] - [ 0.0031982900000000, 0.0000000000000000, -0.0037296400000000 ] - [ 0.0026617000000000, 0.0000000000000000, -0.0036785600000000 ] - [ -0.0031478400000000, 0.0000534400000000, 0.0037644800000000 ] - [ -0.0025611400000000, -0.0002832300000000, 0.0036551100000000 ] - [ -0.0031478400000000, -0.0000534400000000, 0.0037644800000000 ] - [ -0.0025611400000000, 0.0002832300000000, 0.0036551100000000 ] - [ 0.0014899700000000, 0.0000000000000000, 0.0036441600000000 ] - [ 0.0032888600000000, 0.0000000000000000, 0.0040405400000000 ] - [ 0.0027360300000000, 0.0000000000000000, 0.0036079700000000 ] - [ 0.0029771100000000, 0.0000000000000000, 0.0038467000000000 ] - [ -0.0025148000000000, 0.0007204700000000, -0.0032993000000000 ] - [ -0.0033255000000000, -0.0000403200000000, -0.0037062700000000 ] - [ -0.0025148000000000, -0.0007204700000000, -0.0032993000000000 ] - [ -0.0033255000000000, 0.0000403200000000, -0.0037062700000000 ] - [ 0.0000744300000000, 0.0000328800000000, 0.0091573700000000 ] - [ 0.0003920300000000, 0.0000290600000000, 0.0091487900000000 ] - [ 0.0000744300000000, -0.0000328800000000, 0.0091573700000000 ] - [ 0.0003920300000000, -0.0000290600000000, 0.0091487900000000 ] - [ 0.0005366500000000, -0.0001200300000000, -0.0093978600000000 ] - [ 0.0006013500000000, 0.0006882400000000, -0.0085039400000000 ] - [ 0.0005366500000000, 0.0001200300000000, -0.0093978600000000 ] - [ 0.0006013500000000, -0.0006882400000000, -0.0085039400000000 ] - [ -0.0030366100000000, 0.0000000000000000, -0.0032877500000000 ] - [ -0.0001699200000000, 0.0000000000000000, 0.0089596400000000 ] - [ -0.0002669800000000, 0.0000000000000000, 0.0086771700000000 ] - [ -0.0001633700000000, 0.0000000000000000, 0.0089146100000000 ] - [ -0.1672599200000000, 0.0000000000000000, 0.0375245800000000 ] - [ 0.0003164000000000, 0.0000000000000000, 0.0014358200000000 ] - [ -0.0023736900000000, 0.0000000000000000, 0.0018949200000000 ] - [ 0.0000734000000000, 0.0000000000000000, 0.0014731100000000 ] - [ 0.0000478200000000, 0.0000000000000000, -0.0013262400000000 ] - [ 0.0000437800000000, 0.0000000000000000, -0.0015444500000000 ] - [ -0.0005067000000000, 0.0000000000000000, -0.0015226700000000 ] - [ -0.0005072600000000, 0.0000000000000000, -0.0015338000000000 ] - [ 0.0006993900000000, 0.0000234100000000, 0.0014825900000000 ] - [ 0.0013908200000000, 0.0000559900000000, 0.0016697400000000 ] - [ 0.0006993900000000, -0.0000234100000000, 0.0014825900000000 ] - [ 0.0013908200000000, -0.0000559900000000, 0.0016697400000000 ] - [ 0.0163329200000000, -0.0245033200000000, 0.0169564900000000 ] - [ 0.0112747300000000, -0.0159062500000000, 0.0130913200000000 ] - [ 0.0103496500000000, -0.0150530400000000, 0.0124564700000000 ] - [ 0.0110704400000000, -0.0158456400000000, 0.0130228400000000 ] - [ 0.0015915700000000, -0.0000171500000000, -0.0016873900000000 ] - [ 0.0003051200000000, 0.0006661000000000, -0.0011361800000000 ] - [ 0.0015915700000000, 0.0000171500000000, -0.0016873900000000 ] - [ 0.0003051200000000, -0.0006661000000000, -0.0011361800000000 ] - [ 0.0109819800000000, 0.0157039400000000, -0.0129560700000000 ] - [ 0.0108429200000000, 0.0157042400000000, -0.0129238500000000 ] - [ 0.0110974700000000, 0.0159347700000000, -0.0130517600000000 ] - [ 0.0113948700000000, 0.0167460200000000, -0.0135708100000000 ] - [ -0.0110086900000000, 0.0153610800000000, 0.0126342300000000 ] - [ -0.0106830200000000, 0.0154767500000000, 0.0127779100000000 ] - [ -0.0111713000000000, 0.0160225400000000, 0.0131536900000000 ] - [ -0.0106950300000000, 0.0154545800000000, 0.0127968600000000 ] - [ 0.0103496500000000, 0.0150530400000000, 0.0124564700000000 ] - [ 0.0110704400000000, 0.0158456400000000, 0.0130228400000000 ] - [ 0.0163329200000000, 0.0245033200000000, 0.0169564900000000 ] - [ 0.0112747300000000, 0.0159062500000000, 0.0130913200000000 ] - [ -0.0104818900000000, -0.0151767100000000, -0.0125887800000000 ] - [ -0.0107289000000000, -0.0162491300000000, -0.0128184400000000 ] - [ -0.0109176600000000, -0.0158347300000000, -0.0130040000000000 ] - [ -0.0105946800000000, -0.0151495200000000, -0.0126842100000000 ] - [ -0.0110086900000000, -0.0153610800000000, 0.0126342300000000 ] - [ -0.0106830200000000, -0.0154767500000000, 0.0127779100000000 ] - [ -0.0111713000000000, -0.0160225400000000, 0.0131536900000000 ] - [ -0.0106950300000000, -0.0154545800000000, 0.0127968600000000 ] - [ 0.0110974700000000, -0.0159347700000000, -0.0130517600000000 ] - [ 0.0113948700000000, -0.0167460200000000, -0.0135708100000000 ] - [ 0.0109819800000000, -0.0157039400000000, -0.0129560700000000 ] - [ 0.0108429200000000, -0.0157042400000000, -0.0129238500000000 ] - [ -0.0104818900000000, 0.0151767100000000, -0.0125887800000000 ] - [ -0.0107289000000000, 0.0162491300000000, -0.0128184400000000 ] - [ -0.0109176600000000, 0.0158347300000000, -0.0130040000000000 ] - [ -0.0105946800000000, 0.0151495200000000, -0.0126842100000000 ] - [ -0.0001731800000000, 0.0000000000000000, -0.0088887700000000 ] - [ -0.0004996500000000, 0.0000000000000000, -0.0101428100000000 ] - [ -0.0002240100000000, 0.0000000000000000, -0.0090076500000000 ] - [ -0.0003801100000000, 0.0000000000000000, -0.0091160000000000 ] - [ -0.0243498400000000, 0.0000000000000000, 0.0315304500000000 ] - [ -0.0232564300000000, 0.0000000000000000, 0.0310023400000000 ] - [ -0.0235959600000000, 0.0000000000000000, 0.0314498600000000 ] - [ -0.0239283300000000, 0.0000000000000000, 0.0315270500000000 ] - [ 0.0229240500000000, 0.0004015700000000, 0.0315815300000000 ] - [ 0.0236912600000000, -0.0008425200000000, 0.0308222700000000 ] - [ 0.0229240500000000, -0.0004015700000000, 0.0315815300000000 ] - [ 0.0236912600000000, 0.0008425200000000, 0.0308222700000000 ] - [ 0.1259977900000000, 0.0000000000000000, -0.0632339700000000 ] - [ -0.0243125700000000, 0.0000000000000000, -0.0314941000000000 ] - [ -0.0215259600000000, 0.0000000000000000, -0.0308252700000000 ] - [ -0.0241445100000000, 0.0000000000000000, -0.0314165800000000 ] - [ 0.0229772400000000, 0.0003533600000000, -0.0316215800000000 ] - [ 0.0229907200000000, 0.0000205600000000, -0.0314587400000000 ] - [ 0.0229772400000000, -0.0003533600000000, -0.0316215800000000 ] - [ 0.0229907200000000, -0.0000205600000000, -0.0314587400000000 ]- atom: 45 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0065857600000000, 0.0000000000000000, -0.0018388600000000 ] - [ 0.0067453400000000, 0.0000000000000000, -0.0012328000000000 ] - [ 0.0063157700000000, 0.0000000000000000, -0.0012880800000000 ] - [ 0.0065381100000000, 0.0000000000000000, -0.0010790900000000 ] - [ -0.0060379100000000, -0.0003124400000000, 0.0015880400000000 ] - [ -0.0060499200000000, 0.0002834000000000, 0.0011023200000000 ] - [ -0.0060379100000000, 0.0003124400000000, 0.0015880400000000 ] - [ -0.0060499200000000, -0.0002834000000000, 0.0011023200000000 ] - [ 0.0067454500000000, 0.0000000000000000, 0.0012114500000000 ] - [ 0.0045109300000000, 0.0000000000000000, 0.0025016300000000 ] - [ 0.0066605200000000, 0.0000000000000000, 0.0011758700000000 ] - [ 0.0058568900000000, 0.0000000000000000, 0.0011668400000000 ] - [ -0.0083702500000000, 0.0020886800000000, -0.0015604300000000 ] - [ -0.0060007000000000, 0.0000285600000000, -0.0011113600000000 ] - [ -0.0083702500000000, -0.0020886800000000, -0.0015604300000000 ] - [ -0.0060007000000000, -0.0000285600000000, -0.0011113600000000 ] - [ 0.0007593100000000, 0.0000000000000000, -0.0054119300000000 ] - [ 0.0033526100000000, 0.0000000000000000, -0.0037238700000000 ] - [ 0.0025976400000000, 0.0000000000000000, -0.0036507500000000 ] - [ 0.0031342000000000, 0.0000000000000000, -0.0037012600000000 ] - [ -0.0026479600000000, -0.0000532500000000, 0.0036154800000000 ] - [ -0.0032340400000000, 0.0002825300000000, 0.0037248900000000 ] - [ -0.0026479600000000, 0.0000532500000000, 0.0036154800000000 ] - [ -0.0032340400000000, -0.0002825300000000, 0.0037248900000000 ] - [ 0.0043096100000000, 0.0000000000000000, 0.0037376700000000 ] - [ 0.0026274700000000, 0.0000000000000000, 0.0033407600000000 ] - [ 0.0030591100000000, 0.0000000000000000, 0.0037720300000000 ] - [ 0.0028189700000000, 0.0000000000000000, 0.0035333800000000 ] - [ -0.0032826400000000, -0.0007202500000000, -0.0040793500000000 ] - [ -0.0024702500000000, 0.0000399000000000, -0.0036736100000000 ] - [ -0.0032826400000000, 0.0007202500000000, -0.0040793500000000 ] - [ -0.0024702500000000, -0.0000399000000000, -0.0036736100000000 ] - [ 0.0005017600000000, -0.0000350100000000, 0.0089406800000000 ] - [ 0.0001818900000000, -0.0000290400000000, 0.0089430600000000 ] - [ 0.0005017600000000, 0.0000350100000000, 0.0089406800000000 ] - [ 0.0001818900000000, 0.0000290400000000, 0.0089430600000000 ] - [ 0.0000383200000000, 0.0001195400000000, -0.0086955700000000 ] - [ -0.0000260300000000, -0.0006841300000000, -0.0095838500000000 ] - [ 0.0000383200000000, -0.0001195400000000, -0.0086955700000000 ] - [ -0.0000260300000000, 0.0006841300000000, -0.0095838500000000 ] - [ 0.0025394200000000, 0.0000000000000000, 0.0215124100000000 ] - [ -0.0004040000000000, 0.0000000000000000, 0.0091334900000000 ] - [ -0.0003065300000000, 0.0000000000000000, 0.0094125100000000 ] - [ -0.0004108000000000, 0.0000000000000000, 0.0091779900000000 ] - [ 0.1724626600000000, 0.0000000000000000, -0.0363708700000000 ] - [ -0.0016636700000000, 0.0000000000000000, 0.0016784100000000 ] - [ 0.0010275700000000, 0.0000000000000000, 0.0012175400000000 ] - [ -0.0014223200000000, 0.0000000000000000, 0.0016414700000000 ] - [ -0.0013917900000000, 0.0000000000000000, -0.0017851700000000 ] - [ -0.0013963800000000, 0.0000000000000000, -0.0015709600000000 ] - [ -0.0008417400000000, 0.0000000000000000, -0.0015914600000000 ] - [ -0.0008429900000000, 0.0000000000000000, -0.0015806300000000 ] - [ 0.0006485000000000, -0.0000238400000000, 0.0016318700000000 ] - [ -0.0000403300000000, -0.0000559300000000, 0.0014450400000000 ] - [ 0.0006485000000000, 0.0000238400000000, 0.0016318700000000 ] - [ -0.0000403300000000, 0.0000559300000000, 0.0014450400000000 ] - [ 0.0054022700000000, -0.0067138100000000, 0.0088130500000000 ] - [ 0.0104933600000000, -0.0154269100000000, 0.0127414400000000 ] - [ 0.0114179300000000, -0.0162770400000000, 0.0133775000000000 ] - [ 0.0106962700000000, -0.0154874300000000, 0.0128096400000000 ] - [ -0.0002416800000000, 0.0000171000000000, -0.0014270200000000 ] - [ 0.0010304300000000, -0.0006696100000000, -0.0019798900000000 ] - [ -0.0002416800000000, -0.0000171000000000, -0.0014270200000000 ] - [ 0.0010304300000000, 0.0006696100000000, -0.0019798900000000 ] - [ 0.0107847000000000, 0.0156291200000000, -0.0128764800000000 ] - [ 0.0109230000000000, 0.0156276300000000, -0.0129083500000000 ] - [ 0.0106701100000000, 0.0154000600000000, -0.0127816700000000 ] - [ 0.0103640900000000, 0.0145877100000000, -0.0122589300000000 ] - [ -0.0107590300000000, 0.0159721100000000, 0.0131994300000000 ] - [ -0.0110838500000000, 0.0158569500000000, 0.0130550200000000 ] - [ -0.0105951000000000, 0.0153106900000000, 0.0126787800000000 ] - [ -0.0110719000000000, 0.0158790300000000, 0.0130361100000000 ] - [ 0.0114179300000000, 0.0162770400000000, 0.0133775000000000 ] - [ 0.0106962700000000, 0.0154874300000000, 0.0128096400000000 ] - [ 0.0054022700000000, 0.0067138100000000, 0.0088130500000000 ] - [ 0.0104933600000000, 0.0154269100000000, 0.0127414400000000 ] - [ -0.0112830200000000, -0.0161552200000000, -0.0132441000000000 ] - [ -0.0110389700000000, -0.0150897700000000, -0.0130142700000000 ] - [ -0.0108487100000000, -0.0154980500000000, -0.0128284000000000 ] - [ -0.0111736300000000, -0.0161847300000000, -0.0131483300000000 ] - [ -0.0107590300000000, -0.0159721100000000, 0.0131994300000000 ] - [ -0.0110838500000000, -0.0158569500000000, 0.0130550200000000 ] - [ -0.0105951000000000, -0.0153106900000000, 0.0126787800000000 ] - [ -0.0110719000000000, -0.0158790300000000, 0.0130361100000000 ] - [ 0.0106701100000000, -0.0154000600000000, -0.0127816700000000 ] - [ 0.0103640900000000, -0.0145877100000000, -0.0122589300000000 ] - [ 0.0107847000000000, -0.0156291200000000, -0.0128764800000000 ] - [ 0.0109230000000000, -0.0156276300000000, -0.0129083500000000 ] - [ -0.0112830200000000, 0.0161552200000000, -0.0132441000000000 ] - [ -0.0110389700000000, 0.0150897700000000, -0.0130142700000000 ] - [ -0.0108487100000000, 0.0154980500000000, -0.0128284000000000 ] - [ -0.0111736300000000, 0.0161847300000000, -0.0131483300000000 ] - [ -0.0004005300000000, 0.0000000000000000, -0.0092016000000000 ] - [ -0.0000761300000000, 0.0000000000000000, -0.0079561500000000 ] - [ -0.0003497800000000, 0.0000000000000000, -0.0090843600000000 ] - [ -0.0001940700000000, 0.0000000000000000, -0.0089766200000000 ] - [ -0.0227591500000000, 0.0000000000000000, 0.0313590900000000 ] - [ -0.0238335300000000, 0.0000000000000000, 0.0318746700000000 ] - [ -0.0235093000000000, 0.0000000000000000, 0.0314398900000000 ] - [ -0.0231757400000000, 0.0000000000000000, 0.0313631300000000 ] - [ 0.0241811600000000, -0.0004010800000000, 0.0313099100000000 ] - [ 0.0234259400000000, 0.0008350900000000, 0.0320601000000000 ] - [ 0.0241811600000000, 0.0004010800000000, 0.0313099100000000 ] - [ 0.0234259400000000, -0.0008350900000000, 0.0320601000000000 ] - [ -0.1798249900000000, 0.0000000000000000, 0.0023331800000000 ] - [ -0.0227946600000000, 0.0000000000000000, -0.0313968500000000 ] - [ -0.0255853800000000, 0.0000000000000000, -0.0320618000000000 ] - [ -0.0229616300000000, 0.0000000000000000, -0.0314735700000000 ] - [ 0.0241308900000000, -0.0003547000000000, -0.0312724800000000 ] - [ 0.0241142000000000, -0.0000204300000000, -0.0314316300000000 ] - [ 0.0241308900000000, 0.0003547000000000, -0.0312724800000000 ] - [ 0.0241142000000000, 0.0000204300000000, -0.0314316300000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0063577600000000, 0.0000029800000000, -0.0011869700000000 ] - [ 0.0063576000000000, 0.0000383200000000, -0.0011879900000000 ] - [ 0.0063583900000000, -0.0000103100000000, -0.0011880300000000 ] - [ 0.0063580300000000, -0.0000375300000000, -0.0011883400000000 ] - [ -0.0064179700000000, -0.0000005100000000, 0.0011899800000000 ] - [ -0.0063732200000000, -0.0000017300000000, 0.0012187300000000 ] - [ -0.0062999700000000, -0.0000015600000000, 0.0011853600000000 ] - [ -0.0063446000000000, -0.0000004300000000, 0.0011577800000000 ] - [ 0.0063575000000000, 0.0000100200000000, 0.0011882200000000 ] - [ 0.0063615700000000, 0.0003880700000000, 0.0011780200000000 ] - [ 0.0063576300000000, -0.0000121100000000, 0.0011882400000000 ] - [ 0.0063589500000000, -0.0001647300000000, 0.0011882200000000 ] - [ -0.0070194100000000, 0.0012250200000000, -0.0012035300000000 ] - [ -0.0063542300000000, 0.0000020800000000, -0.0011829800000000 ] - [ -0.0057072900000000, 0.0011241200000000, -0.0011892100000000 ] - [ -0.0063630600000000, 0.0000022300000000, -0.0011936500000000 ] - [ 0.0029012100000000, 0.0001275700000000, -0.0036859000000000 ] - [ 0.0028951800000000, 0.0000104200000000, -0.0036898600000000 ] - [ 0.0028965200000000, -0.0000279300000000, -0.0036897900000000 ] - [ 0.0028956100000000, -0.0000101100000000, -0.0036898700000000 ] - [ -0.0029010000000000, 0.0000001100000000, 0.0036818900000000 ] - [ -0.0028968100000000, 0.0000050200000000, 0.0036115900000000 ] - [ -0.0028920600000000, -0.0000000600000000, 0.0036981500000000 ] - [ -0.0028933300000000, 0.0000061300000000, 0.0037687200000000 ] - [ 0.0028934400000000, 0.0001941100000000, 0.0036896600000000 ] - [ 0.0028861900000000, -0.0000094600000000, 0.0036894800000000 ] - [ 0.0028955700000000, -0.0000154800000000, 0.0036897800000000 ] - [ 0.0028959500000000, -0.0001058700000000, 0.0036900600000000 ] - [ -0.0027763000000000, -0.0000185300000000, -0.0037574500000000 ] - [ -0.0029478800000000, 0.0000018300000000, -0.0036880200000000 ] - [ -0.0030142400000000, -0.0000215100000000, -0.0036210400000000 ] - [ -0.0028456400000000, 0.0000020000000000, -0.0036919200000000 ] - [ 0.0002499900000000, -0.0000771300000000, 0.0093211300000000 ] - [ 0.0002919400000000, -0.0000003000000000, 0.0090609900000000 ] - [ 0.0003246600000000, -0.0000761500000000, 0.0087738400000000 ] - [ 0.0002842000000000, -0.0000005000000000, 0.0090332200000000 ] - [ 0.0002155500000000, 0.0000247900000000, -0.0088991600000000 ] - [ 0.0003485200000000, 0.0000703600000000, -0.0090703500000000 ] - [ 0.0003612700000000, 0.0000253300000000, -0.0091937200000000 ] - [ 0.0002276600000000, 0.0000680300000000, -0.0090214300000000 ] - [ -0.0002910900000000, -0.0007828000000000, 0.0090257500000000 ] - [ -0.0002874800000000, -0.0000119500000000, 0.0090464100000000 ] - [ -0.0002879000000000, 0.0000380900000000, 0.0090458500000000 ] - [ -0.0002875200000000, 0.0000064400000000, 0.0090461100000000 ] - [ -0.0009057000000000, -0.0169819500000000, 0.0016648100000000 ] - [ -0.0006729900000000, -0.0000127500000000, 0.0015567900000000 ] - [ -0.0006787700000000, 0.0004768300000000, 0.0015578600000000 ] - [ -0.0006734100000000, 0.0000071400000000, 0.0015567500000000 ] - [ -0.0006731700000000, -0.0000091800000000, -0.0015563600000000 ] - [ -0.0006738400000000, -0.0000090400000000, -0.0015568200000000 ] - [ -0.0006742300000000, -0.0000012900000000, -0.0015567200000000 ] - [ -0.0006748800000000, -0.0000014000000000, -0.0015567000000000 ] - [ 0.0006990000000000, -0.0000038400000000, 0.0015360200000000 ] - [ 0.0007316200000000, -0.0000003300000000, 0.0015769500000000 ] - [ 0.0006520500000000, -0.0000038600000000, 0.0015769700000000 ] - [ 0.0006196500000000, -0.0000005600000000, 0.0015368200000000 ] - [ 0.0050129900000000, -0.0184474300000000, 0.0157456300000000 ] - [ 0.0109172000000000, -0.0157094000000000, 0.0129384300000000 ] - [ 0.0108854300000000, -0.0157409100000000, 0.0129961500000000 ] - [ 0.0108557900000000, -0.0156252900000000, 0.0128925000000000 ] - [ 0.0006595800000000, -0.0000154300000000, -0.0015444200000000 ] - [ 0.0013425600000000, 0.0003001200000000, -0.0013603500000000 ] - [ 0.0006938800000000, -0.0000153000000000, -0.0015696400000000 ] - [ 0.0000070800000000, 0.0002983900000000, -0.0017507300000000 ] - [ 0.0108885700000000, 0.0156732000000000, -0.0129178000000000 ] - [ 0.0109419700000000, 0.0157290800000000, -0.0129798800000000 ] - [ 0.0108745800000000, 0.0156612700000000, -0.0129132100000000 ] - [ 0.0103470500000000, 0.0153501500000000, -0.0123382100000000 ] - [ -0.0108944900000000, 0.0157929800000000, 0.0130171700000000 ] - [ -0.0108750100000000, 0.0156462600000000, 0.0129064300000000 ] - [ -0.0108946000000000, 0.0156547300000000, 0.0128748900000000 ] - [ -0.0108902400000000, 0.0156803200000000, 0.0129205200000000 ] - [ 0.0108787000000000, 0.0155852800000000, 0.0128320300000000 ] - [ 0.0109115600000000, 0.0157063500000000, 0.0129385800000000 ] - [ 0.0167131700000000, 0.0129131600000000, 0.0100977600000000 ] - [ 0.0108507600000000, 0.0156222700000000, 0.0128929200000000 ] - [ -0.0109453500000000, -0.0157545400000000, -0.0128824100000000 ] - [ -0.0110027800000000, -0.0158084400000000, -0.0130371900000000 ] - [ -0.0108784000000000, -0.0156518900000000, -0.0129118000000000 ] - [ -0.0107171900000000, -0.0154474600000000, -0.0128529800000000 ] - [ -0.0108729400000000, -0.0155376400000000, 0.0128133900000000 ] - [ -0.0108903000000000, -0.0156834000000000, 0.0129234000000000 ] - [ -0.0108730200000000, -0.0156776200000000, 0.0129575500000000 ] - [ -0.0108750800000000, -0.0156491300000000, 0.0129094000000000 ] - [ 0.0108925400000000, -0.0156700000000000, -0.0129176900000000 ] - [ 0.0114233100000000, -0.0159810900000000, -0.0134996000000000 ] - [ 0.0108782300000000, -0.0156576500000000, -0.0129128600000000 ] - [ 0.0108246600000000, -0.0156022800000000, -0.0128509100000000 ] - [ -0.0108192900000000, 0.0155739700000000, -0.0129472500000000 ] - [ -0.0107635800000000, 0.0155248100000000, -0.0127930900000000 ] - [ -0.0108885600000000, 0.0156796700000000, -0.0129192200000000 ] - [ -0.0110483300000000, 0.0158819400000000, -0.0129771200000000 ] - [ -0.0002876200000000, 0.0000000800000000, -0.0090465500000000 ] - [ -0.0002879000000000, -0.0000673300000000, -0.0090485700000000 ] - [ -0.0002876400000000, 0.0000021800000000, -0.0090465000000000 ] - [ -0.0002877800000000, 0.0000281400000000, -0.0090466200000000 ] - [ -0.0235522700000000, -0.0000158000000000, 0.0314442200000000 ] - [ -0.0235509100000000, 0.0010421000000000, 0.0314435600000000 ] - [ -0.0235512000000000, -0.0000125900000000, 0.0314440900000000 ] - [ -0.0235517100000000, -0.0001130000000000, 0.0314445800000000 ] - [ 0.0235095000000000, 0.0001256400000000, 0.0313013800000000 ] - [ 0.0228440300000000, -0.0000699700000000, 0.0314952400000000 ] - [ 0.0235905300000000, 0.0001233400000000, 0.0315873300000000 ] - [ 0.0242598900000000, -0.0000686200000000, 0.0313938300000000 ] - [ -0.0232718100000000, 0.0193833000000000, -0.0315213400000000 ] - [ -0.0235526200000000, 0.0000745400000000, -0.0314442800000000 ] - [ -0.0235455300000000, -0.0001803800000000, -0.0314430000000000 ] - [ -0.0235523900000000, -0.0000511500000000, -0.0314440800000000 ] - [ 0.0234731600000000, -0.0001267100000000, -0.0315048300000000 ] - [ 0.0234898500000000, 0.0000041800000000, -0.0314434900000000 ] - [ 0.0236259400000000, -0.0001272900000000, -0.0313841400000000 ] - [ 0.0236107900000000, 0.0000041100000000, -0.0314455000000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0063213900000000, 0.0000000000000000, -0.0013990300000000 ] - [ 0.0064272200000000, 0.0000000000000000, -0.0012619100000000 ] - [ 0.0063469500000000, 0.0000000000000000, -0.0012303600000000 ] - [ 0.0063662100000000, 0.0000000000000000, -0.0012012400000000 ] - [ -0.0063179600000000, -0.0000177500000000, 0.0012733300000000 ] - [ -0.0062987800000000, 0.0000967400000000, 0.0012107900000000 ] - [ -0.0063179600000000, 0.0000177500000000, 0.0012733300000000 ] - [ -0.0062987800000000, -0.0000967400000000, 0.0012107900000000 ] - [ 0.0064148300000000, 0.0000000000000000, 0.0011845100000000 ] - [ 0.0059457400000000, 0.0000000000000000, 0.0055891800000000 ] - [ 0.0064003400000000, 0.0000000000000000, 0.0011778200000000 ] - [ 0.0063202900000000, 0.0000000000000000, 0.0011411400000000 ] - [ -0.0066203000000000, 0.0004059300000000, -0.0008958500000000 ] - [ -0.0063092100000000, 0.0000104400000000, -0.0011695700000000 ] - [ -0.0066203000000000, -0.0004059300000000, -0.0008958500000000 ] - [ -0.0063092100000000, -0.0000104400000000, -0.0011695700000000 ] - [ 0.0031967400000000, 0.0000000000000000, -0.0030349200000000 ] - [ 0.0029883700000000, 0.0000000000000000, -0.0036911400000000 ] - [ 0.0028581900000000, 0.0000000000000000, -0.0036426900000000 ] - [ 0.0029285400000000, 0.0000000000000000, -0.0036838400000000 ] - [ -0.0028708600000000, -0.0000031800000000, 0.0036708300000000 ] - [ -0.0029404000000000, 0.0000835900000000, 0.0036217800000000 ] - [ -0.0028708600000000, 0.0000031800000000, 0.0036708300000000 ] - [ -0.0029404000000000, -0.0000835900000000, 0.0036217800000000 ] - [ 0.0030168000000000, 0.0000000000000000, 0.0036873500000000 ] - [ 0.0032220300000000, 0.0000000000000000, 0.0036828300000000 ] - [ 0.0029487700000000, 0.0000000000000000, 0.0037028000000000 ] - [ 0.0028626300000000, 0.0000000000000000, 0.0036975700000000 ] - [ -0.0028769300000000, -0.0001016400000000, -0.0037545800000000 ] - [ -0.0028752300000000, 0.0000102300000000, -0.0036896100000000 ] - [ -0.0028769300000000, 0.0001016400000000, -0.0037545800000000 ] - [ -0.0028752300000000, -0.0000102300000000, -0.0036896100000000 ] - [ 0.0003557500000000, -0.0000512700000000, 0.0089762400000000 ] - [ 0.0002716100000000, -0.0000122200000000, 0.0090398500000000 ] - [ 0.0003557500000000, 0.0000512700000000, 0.0089762400000000 ] - [ 0.0002716100000000, 0.0000122200000000, 0.0090398500000000 ] - [ 0.0002489000000000, 0.0000066200000000, -0.0091125400000000 ] - [ 0.0002727700000000, -0.0000928800000000, -0.0093759800000000 ] - [ 0.0002489000000000, -0.0000066200000000, -0.0091125400000000 ] - [ 0.0002727700000000, 0.0000928800000000, -0.0093759800000000 ] - [ -0.0064280400000000, 0.0000000000000000, 0.0100740000000000 ] - [ -0.0002921200000000, 0.0000000000000000, 0.0090199300000000 ] - [ -0.0003572700000000, 0.0000000000000000, 0.0092105300000000 ] - [ -0.0002967400000000, 0.0000000000000000, 0.0090339000000000 ] - [ 0.0362496800000000, 0.0000000000000000, -0.0277701400000000 ] - [ -0.0007955500000000, 0.0000000000000000, 0.0015614800000000 ] - [ -0.0003380800000000, 0.0000000000000000, 0.0013694400000000 ] - [ -0.0007585400000000, 0.0000000000000000, 0.0015579200000000 ] - [ -0.0006879900000000, 0.0000000000000000, -0.0016391400000000 ] - [ -0.0009051500000000, 0.0000000000000000, -0.0016391200000000 ] - [ -0.0006978000000000, 0.0000000000000000, -0.0015704100000000 ] - [ -0.0007104000000000, 0.0000000000000000, -0.0015705900000000 ] - [ 0.0007501800000000, 0.0000205600000000, 0.0016069200000000 ] - [ 0.0005631600000000, -0.0000199200000000, 0.0015538900000000 ] - [ 0.0007501800000000, -0.0000205600000000, 0.0016069200000000 ] - [ 0.0005631600000000, 0.0000199200000000, 0.0015538900000000 ] - [ 0.0132591500000000, -0.0127051300000000, 0.0096604900000000 ] - [ 0.0108308100000000, -0.0156191900000000, 0.0128784100000000 ] - [ 0.0110181900000000, -0.0159746500000000, 0.0130133900000000 ] - [ 0.0108625600000000, -0.0156370400000000, 0.0129006100000000 ] - [ 0.0005457400000000, 0.0000125800000000, -0.0015313400000000 ] - [ 0.0010948600000000, 0.0001948900000000, -0.0014738300000000 ] - [ 0.0005457400000000, -0.0000125800000000, -0.0015313400000000 ] - [ 0.0010948600000000, -0.0001948900000000, -0.0014738300000000 ] - [ 0.0108720600000000, 0.0156591500000000, -0.0129123500000000 ] - [ 0.0108681400000000, 0.0156796200000000, -0.0128891400000000 ] - [ 0.0108605300000000, 0.0156439900000000, -0.0129034700000000 ] - [ 0.0106098100000000, 0.0148261700000000, -0.0124735600000000 ] - [ -0.0108014300000000, 0.0154804700000000, 0.0128985200000000 ] - [ -0.0109133900000000, 0.0156841700000000, 0.0129364500000000 ] - [ -0.0108907700000000, 0.0156993800000000, 0.0129233100000000 ] - [ -0.0109163000000000, 0.0157050100000000, 0.0129355400000000 ] - [ 0.0110181900000000, 0.0159746500000000, 0.0130133900000000 ] - [ 0.0108625600000000, 0.0156370400000000, 0.0129006100000000 ] - [ 0.0132591500000000, 0.0127051300000000, 0.0096604900000000 ] - [ 0.0108308100000000, 0.0156191900000000, 0.0128784100000000 ] - [ -0.0110093100000000, -0.0157517200000000, -0.0129965500000000 ] - [ -0.0108478800000000, -0.0156424500000000, -0.0129001700000000 ] - [ -0.0108733000000000, -0.0156274400000000, -0.0128983500000000 ] - [ -0.0108465700000000, -0.0156744500000000, -0.0129366900000000 ] - [ -0.0108014300000000, -0.0154804700000000, 0.0128985200000000 ] - [ -0.0109133900000000, -0.0156841700000000, 0.0129364500000000 ] - [ -0.0108907700000000, -0.0156993800000000, 0.0129233100000000 ] - [ -0.0109163000000000, -0.0157050100000000, 0.0129355400000000 ] - [ 0.0108605300000000, -0.0156439900000000, -0.0129034700000000 ] - [ 0.0106098100000000, -0.0148261700000000, -0.0124735600000000 ] - [ 0.0108720600000000, -0.0156591500000000, -0.0129123500000000 ] - [ 0.0108681400000000, -0.0156796200000000, -0.0128891400000000 ] - [ -0.0110093100000000, 0.0157517200000000, -0.0129965500000000 ] - [ -0.0108478800000000, 0.0156424500000000, -0.0129001700000000 ] - [ -0.0108733000000000, 0.0156274400000000, -0.0128983500000000 ] - [ -0.0108465700000000, 0.0156744500000000, -0.0129366900000000 ] - [ -0.0003150300000000, 0.0000000000000000, -0.0090404600000000 ] - [ -0.0000937800000000, 0.0000000000000000, -0.0084474200000000 ] - [ -0.0002964100000000, 0.0000000000000000, -0.0090518600000000 ] - [ -0.0002625700000000, 0.0000000000000000, -0.0089947500000000 ] - [ -0.0234521100000000, 0.0000000000000000, 0.0313866800000000 ] - [ -0.0244614400000000, 0.0000000000000000, 0.0320890800000000 ] - [ -0.0235395200000000, 0.0000000000000000, 0.0314318900000000 ] - [ -0.0234912600000000, 0.0000000000000000, 0.0313868700000000 ] - [ 0.0236852400000000, -0.0001148900000000, 0.0315257200000000 ] - [ 0.0231073100000000, -0.0000333800000000, 0.0318138800000000 ] - [ 0.0236852400000000, 0.0001148900000000, 0.0315257200000000 ] - [ 0.0231073100000000, 0.0000333800000000, 0.0318138800000000 ] - [ -0.0577089800000000, 0.0000000000000000, -0.0038004800000000 ] - [ -0.0234673100000000, 0.0000000000000000, -0.0314242900000000 ] - [ -0.0239935100000000, 0.0000000000000000, -0.0315940200000000 ] - [ -0.0234753800000000, 0.0000000000000000, -0.0314287600000000 ] - [ 0.0235039300000000, 0.0001112300000000, -0.0315275000000000 ] - [ 0.0236330300000000, 0.0000020400000000, -0.0314330400000000 ] - [ 0.0235039300000000, -0.0001112300000000, -0.0315275000000000 ] - [ 0.0236330300000000, -0.0000020400000000, -0.0314330400000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0063939600000000, 0.0000000000000000, -0.0009765300000000 ] - [ 0.0062878700000000, 0.0000000000000000, -0.0011137800000000 ] - [ 0.0063687100000000, 0.0000000000000000, -0.0011459600000000 ] - [ 0.0063496300000000, 0.0000000000000000, -0.0011751300000000 ] - [ -0.0063984300000000, 0.0000184200000000, 0.0011023300000000 ] - [ -0.0064171100000000, -0.0000973900000000, 0.0011654400000000 ] - [ -0.0063984300000000, -0.0000184200000000, 0.0011023300000000 ] - [ -0.0064171100000000, 0.0000973900000000, 0.0011654400000000 ] - [ 0.0062996900000000, 0.0000000000000000, 0.0011917600000000 ] - [ 0.0068030700000000, 0.0000000000000000, -0.0030207700000000 ] - [ 0.0063144600000000, 0.0000000000000000, 0.0011986400000000 ] - [ 0.0063956900000000, 0.0000000000000000, 0.0012354000000000 ] - [ -0.0060877700000000, -0.0004145100000000, -0.0014809400000000 ] - [ -0.0064067400000000, -0.0000105500000000, -0.0012070800000000 ] - [ -0.0060877700000000, 0.0004145100000000, -0.0014809400000000 ] - [ -0.0064067400000000, 0.0000105500000000, -0.0012070800000000 ] - [ 0.0025617700000000, 0.0000000000000000, -0.0044178300000000 ] - [ 0.0028027600000000, 0.0000000000000000, -0.0036878900000000 ] - [ 0.0029333900000000, 0.0000000000000000, -0.0037367800000000 ] - [ 0.0028631900000000, 0.0000000000000000, -0.0036952900000000 ] - [ -0.0029214300000000, 0.0000033000000000, 0.0037081000000000 ] - [ -0.0028498700000000, -0.0000844200000000, 0.0037572200000000 ] - [ -0.0029214300000000, -0.0000033000000000, 0.0037081000000000 ] - [ -0.0028498700000000, 0.0000844200000000, 0.0037572200000000 ] - [ 0.0027714200000000, 0.0000000000000000, 0.0036919500000000 ] - [ 0.0025510000000000, 0.0000000000000000, 0.0036946400000000 ] - [ 0.0028422700000000, 0.0000000000000000, 0.0036758300000000 ] - [ 0.0029290600000000, 0.0000000000000000, 0.0036813000000000 ] - [ -0.0029148700000000, 0.0001032200000000, -0.0036232500000000 ] - [ -0.0029168700000000, -0.0000104000000000, -0.0036895800000000 ] - [ -0.0029148700000000, -0.0001032200000000, -0.0036232500000000 ] - [ -0.0029168700000000, 0.0000104000000000, -0.0036895800000000 ] - [ 0.0002191000000000, 0.0000510100000000, 0.0091171500000000 ] - [ 0.0003040800000000, 0.0000123400000000, 0.0090553700000000 ] - [ 0.0002191000000000, -0.0000510100000000, 0.0091171500000000 ] - [ 0.0003040800000000, -0.0000123400000000, 0.0090553700000000 ] - [ 0.0003275300000000, -0.0000073500000000, -0.0089829900000000 ] - [ 0.0003030300000000, 0.0000948200000000, -0.0087123100000000 ] - [ 0.0003275300000000, 0.0000073500000000, -0.0089829900000000 ] - [ 0.0003030300000000, -0.0000948200000000, -0.0087123100000000 ] - [ 0.0057700100000000, 0.0000000000000000, 0.0080276000000000 ] - [ -0.0002828300000000, 0.0000000000000000, 0.0090720600000000 ] - [ -0.0002180500000000, 0.0000000000000000, 0.0088798800000000 ] - [ -0.0002783700000000, 0.0000000000000000, 0.0090599700000000 ] - [ -0.0376139200000000, 0.0000000000000000, 0.0310497400000000 ] - [ -0.0005522800000000, 0.0000000000000000, 0.0015523300000000 ] - [ -0.0010154600000000, 0.0000000000000000, 0.0017448500000000 ] - [ -0.0005879400000000, 0.0000000000000000, 0.0015554500000000 ] - [ -0.0006619300000000, 0.0000000000000000, -0.0014743300000000 ] - [ -0.0004451100000000, 0.0000000000000000, -0.0014738400000000 ] - [ -0.0006501500000000, 0.0000000000000000, -0.0015430900000000 ] - [ -0.0006403300000000, 0.0000000000000000, -0.0015432200000000 ] - [ 0.0006008100000000, -0.0000203000000000, 0.0015066000000000 ] - [ 0.0007846700000000, 0.0000201500000000, 0.0015594100000000 ] - [ 0.0006008100000000, 0.0000203000000000, 0.0015066000000000 ] - [ 0.0007846700000000, -0.0000201500000000, 0.0015594100000000 ] - [ 0.0085221700000000, -0.0186338500000000, 0.0161842800000000 ] - [ 0.0109372700000000, -0.0157128300000000, 0.0129526000000000 ] - [ 0.0107475800000000, -0.0153558000000000, 0.0128163000000000 ] - [ 0.0109038700000000, -0.0156930300000000, 0.0129293100000000 ] - [ 0.0008042200000000, -0.0000125300000000, -0.0015825400000000 ] - [ 0.0002512400000000, -0.0001953200000000, -0.0016386800000000 ] - [ 0.0008042200000000, 0.0000125300000000, -0.0015825400000000 ] - [ 0.0002512400000000, 0.0001953200000000, -0.0016386800000000 ] - [ 0.0108944700000000, 0.0156712000000000, -0.0129179600000000 ] - [ 0.0108989500000000, 0.0156509400000000, -0.0129420000000000 ] - [ 0.0109067000000000, 0.0156876000000000, -0.0129273500000000 ] - [ 0.0111631000000000, 0.0165075500000000, -0.0133761400000000 ] - [ -0.0109662600000000, 0.0158504000000000, 0.0129304200000000 ] - [ -0.0108517900000000, 0.0156448500000000, 0.0128927800000000 ] - [ -0.0108763100000000, 0.0156321200000000, 0.0129078000000000 ] - [ -0.0108489100000000, 0.0156238000000000, 0.0128937800000000 ] - [ 0.0107475800000000, 0.0153558000000000, 0.0128163000000000 ] - [ 0.0109038700000000, 0.0156930300000000, 0.0129293100000000 ] - [ 0.0085221700000000, 0.0186338500000000, 0.0161842800000000 ] - [ 0.0109372700000000, 0.0157128300000000, 0.0129526000000000 ] - [ -0.0107566900000000, -0.0155778300000000, -0.0128335800000000 ] - [ -0.0109196400000000, -0.0156901700000000, -0.0129310000000000 ] - [ -0.0108929600000000, -0.0157027300000000, -0.0129319100000000 ] - [ -0.0109203500000000, -0.0156565700000000, -0.0128935700000000 ] - [ -0.0109662600000000, -0.0158504000000000, 0.0129304200000000 ] - [ -0.0108517900000000, -0.0156448500000000, 0.0128927800000000 ] - [ -0.0108763100000000, -0.0156321200000000, 0.0129078000000000 ] - [ -0.0108489100000000, -0.0156238000000000, 0.0128937800000000 ] - [ 0.0109067000000000, -0.0156876000000000, -0.0129273500000000 ] - [ 0.0111631000000000, -0.0165075500000000, -0.0133761400000000 ] - [ 0.0108944700000000, -0.0156712000000000, -0.0129179600000000 ] - [ 0.0108989500000000, -0.0156509400000000, -0.0129420000000000 ] - [ -0.0107566900000000, 0.0155778300000000, -0.0128335800000000 ] - [ -0.0109196400000000, 0.0156901700000000, -0.0129310000000000 ] - [ -0.0108929600000000, 0.0157027300000000, -0.0129319100000000 ] - [ -0.0109203500000000, 0.0156565700000000, -0.0128935700000000 ] - [ -0.0002599000000000, 0.0000000000000000, -0.0090519300000000 ] - [ -0.0004815700000000, 0.0000000000000000, -0.0096473300000000 ] - [ -0.0002787300000000, 0.0000000000000000, -0.0090415300000000 ] - [ -0.0003126700000000, 0.0000000000000000, -0.0090974100000000 ] - [ -0.0236510600000000, 0.0000000000000000, 0.0315026900000000 ] - [ -0.0226190600000000, 0.0000000000000000, 0.0307859400000000 ] - [ -0.0235623300000000, 0.0000000000000000, 0.0314554100000000 ] - [ -0.0236105000000000, 0.0000000000000000, 0.0315013600000000 ] - [ 0.0234162800000000, 0.0001149700000000, 0.0313639400000000 ] - [ 0.0240003200000000, 0.0000331300000000, 0.0310708200000000 ] - [ 0.0234162800000000, -0.0001149700000000, 0.0313639400000000 ] - [ 0.0240003200000000, -0.0000331300000000, 0.0310708200000000 ] - [ 0.0106485500000000, 0.0000000000000000, -0.0593534900000000 ] - [ -0.0236362600000000, 0.0000000000000000, -0.0314637900000000 ] - [ -0.0231055500000000, 0.0000000000000000, -0.0312929800000000 ] - [ -0.0236278100000000, 0.0000000000000000, -0.0314590100000000 ] - [ 0.0235953100000000, -0.0001113800000000, -0.0313606800000000 ] - [ 0.0234679700000000, -0.0000020800000000, -0.0314545200000000 ] - [ 0.0235953100000000, 0.0001113800000000, -0.0313606800000000 ] - [ 0.0234679700000000, 0.0000020800000000, -0.0314545200000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0067049400000000, -0.0000406500000000, -0.0015595100000000 ] - [ 0.0062598300000000, -0.0000181500000000, -0.0011833300000000 ] - [ 0.0063980300000000, 0.0001149800000000, -0.0011291000000000 ] - [ 0.0062930100000000, 0.0000181500000000, -0.0012116500000000 ] - [ -0.0062431600000000, 0.0001106400000000, 0.0014632500000000 ] - [ -0.0064391000000000, -0.0000383700000000, 0.0012108000000000 ] - [ -0.0060499900000000, 0.0002133600000000, 0.0014313200000000 ] - [ -0.0064380700000000, 0.0000376000000000, 0.0012106900000000 ] - [ 0.0062693400000000, -0.0001206900000000, 0.0012006200000000 ] - [ 0.0060047600000000, -0.0001356300000000, 0.0006510100000000 ] - [ 0.0062934700000000, 0.0001074800000000, 0.0011880900000000 ] - [ 0.0064812000000000, 0.0000326900000000, 0.0012328700000000 ] - [ -0.0024520000000000, 0.0009992600000000, -0.0011184800000000 ] - [ -0.0065008800000000, 0.0000165400000000, -0.0012539800000000 ] - [ -0.0063818000000000, 0.0007449000000000, -0.0010293400000000 ] - [ -0.0063841500000000, -0.0000213600000000, -0.0011505100000000 ] - [ 0.0032803000000000, -0.0003583300000000, -0.0034831900000000 ] - [ 0.0027609900000000, -0.0000392500000000, -0.0036953200000000 ] - [ 0.0029563100000000, 0.0001254700000000, -0.0037349100000000 ] - [ 0.0028330600000000, 0.0000191500000000, -0.0036849400000000 ] - [ -0.0029538300000000, 0.0000410600000000, 0.0037391400000000 ] - [ -0.0028594700000000, -0.0000556400000000, 0.0036705600000000 ] - [ -0.0028794700000000, -0.0000226200000000, 0.0036433800000000 ] - [ -0.0029329500000000, 0.0000496100000000, 0.0036615700000000 ] - [ 0.0045734800000000, 0.0007568800000000, 0.0035075800000000 ] - [ 0.0024413900000000, -0.0000515000000000, 0.0037298700000000 ] - [ 0.0028899800000000, 0.0001477700000000, 0.0036630700000000 ] - [ 0.0029108700000000, 0.0000188900000000, 0.0037218500000000 ] - [ -0.0023717900000000, -0.0002954000000000, -0.0029205800000000 ] - [ -0.0030451000000000, 0.0000016500000000, -0.0036934200000000 ] - [ -0.0027724100000000, 0.0005672200000000, -0.0038543600000000 ] - [ -0.0029803000000000, -0.0000018800000000, -0.0036871000000000 ] - [ 0.0004613600000000, 0.0003246900000000, 0.0096304600000000 ] - [ 0.0003220900000000, -0.0000021900000000, 0.0090902600000000 ] - [ 0.0002585000000000, -0.0000760900000000, 0.0088088200000000 ] - [ 0.0003133600000000, -0.0000038500000000, 0.0090921800000000 ] - [ 0.0012122100000000, -0.0003891800000000, -0.0103001300000000 ] - [ 0.0002996700000000, 0.0001038000000000, -0.0090613000000000 ] - [ 0.0001821700000000, -0.0000163600000000, -0.0088365800000000 ] - [ 0.0003728500000000, -0.0001436700000000, -0.0090378300000000 ] - [ -0.0031420400000000, 0.0018192900000000, 0.0147887000000000 ] - [ -0.0002600800000000, 0.0000214300000000, 0.0089608900000000 ] - [ -0.0001869400000000, 0.0000734800000000, 0.0085925400000000 ] - [ -0.0002533100000000, -0.0000187100000000, 0.0089999400000000 ] - [ 0.0048100300000000, -0.0059050800000000, 0.0039508400000000 ] - [ -0.0002872200000000, 0.0000329900000000, 0.0015044600000000 ] - [ -0.0012049100000000, 0.0000021200000000, 0.0016906600000000 ] - [ -0.0004898800000000, -0.0000279300000000, 0.0015364200000000 ] - [ -0.0001628700000000, 0.0005360000000000, -0.0012834400000000 ] - [ -0.0004630700000000, 0.0000092200000000, -0.0015342100000000 ] - [ -0.0007133800000000, -0.0000582400000000, -0.0015412800000000 ] - [ -0.0005777700000000, -0.0000050800000000, -0.0015460300000000 ] - [ 0.0005512800000000, -0.0000106500000000, 0.0014749900000000 ] - [ 0.0008753300000000, 0.0000075200000000, 0.0015875500000000 ] - [ 0.0003867300000000, -0.0000110100000000, 0.0015640200000000 ] - [ 0.0008626300000000, -0.0000076300000000, 0.0015902400000000 ] - [ -0.0456401700000000, 0.0459043200000000, -0.0193613500000000 ] - [ 0.0109605900000000, -0.0157225900000000, 0.0129597400000000 ] - [ 0.0106997800000000, -0.0165014700000000, 0.0126701300000000 ] - [ 0.0109448400000000, -0.0157375900000000, 0.0129523400000000 ] - [ 0.0010740500000000, 0.0000629000000000, -0.0016824800000000 ] - [ 0.0008259600000000, 0.0001186600000000, -0.0015216900000000 ] - [ 0.0006400100000000, -0.0000049400000000, -0.0015466400000000 ] - [ 0.0009607700000000, -0.0001646800000000, -0.0015194100000000 ] - [ 0.0108602400000000, 0.0154914600000000, -0.0128820800000000 ] - [ 0.0108611900000000, 0.0156660300000000, -0.0128964700000000 ] - [ 0.0109642600000000, 0.0157142100000000, -0.0129143700000000 ] - [ 0.0109645500000000, 0.0158253800000000, -0.0130391500000000 ] - [ -0.0111245200000000, 0.0163476800000000, 0.0133314100000000 ] - [ -0.0108240100000000, 0.0156025500000000, 0.0128681000000000 ] - [ -0.0108210300000000, 0.0154729900000000, 0.0128253100000000 ] - [ -0.0108510300000000, 0.0156307900000000, 0.0128952700000000 ] - [ 0.0093672400000000, 0.0155007400000000, 0.0121920700000000 ] - [ 0.0109176500000000, 0.0156827000000000, 0.0129364200000000 ] - [ 0.0044447500000000, 0.0134503100000000, 0.0087212600000000 ] - [ 0.0109747200000000, 0.0157741400000000, 0.0129756700000000 ] - [ -0.0109561300000000, -0.0155159800000000, -0.0130174200000000 ] - [ -0.0107889800000000, -0.0156625600000000, -0.0128467700000000 ] - [ -0.0109566200000000, -0.0158321400000000, -0.0129536600000000 ] - [ -0.0107902300000000, -0.0155646300000000, -0.0128751700000000 ] - [ -0.0109548300000000, -0.0158631400000000, 0.0130895000000000 ] - [ -0.0108379900000000, -0.0156124900000000, 0.0128880100000000 ] - [ -0.0109570800000000, -0.0158469700000000, 0.0130249500000000 ] - [ -0.0108383900000000, -0.0156185500000000, 0.0128865400000000 ] - [ 0.0108691800000000, -0.0159223700000000, -0.0130181900000000 ] - [ 0.0108656000000000, -0.0156716600000000, -0.0129702600000000 ] - [ 0.0109128700000000, -0.0157885500000000, -0.0129474700000000 ] - [ 0.0109138300000000, -0.0157199000000000, -0.0129372300000000 ] - [ -0.0110355000000000, 0.0159650400000000, -0.0125778000000000 ] - [ -0.0108312700000000, 0.0156868000000000, -0.0128849900000000 ] - [ -0.0108621300000000, 0.0155803000000000, -0.0128673200000000 ] - [ -0.0107693600000000, 0.0154873800000000, -0.0128367800000000 ] - [ -0.0002845200000000, -0.0000299200000000, -0.0088459600000000 ] - [ -0.0003127600000000, 0.0000210500000000, -0.0091127300000000 ] - [ -0.0002775500000000, -0.0000246900000000, -0.0090214000000000 ] - [ -0.0002891300000000, -0.0000077800000000, -0.0090219600000000 ] - [ -0.0239355900000000, 0.0007903500000000, 0.0315058900000000 ] - [ -0.0236922200000000, -0.0000939800000000, 0.0315006100000000 ] - [ -0.0234710300000000, 0.0001490200000000, 0.0314152900000000 ] - [ -0.0236718400000000, 0.0000496800000000, 0.0314348100000000 ] - [ 0.0237666900000000, -0.0007563700000000, 0.0320737300000000 ] - [ 0.0233942300000000, -0.0000694100000000, 0.0314603300000000 ] - [ 0.0234179700000000, -0.0000125900000000, 0.0312132800000000 ] - [ 0.0232646300000000, 0.0001013200000000, 0.0313888100000000 ] - [ 0.0296144100000000, -0.0579786300000000, -0.0035064500000000 ] - [ -0.0238019800000000, -0.0000307200000000, -0.0313952500000000 ] - [ -0.0224862400000000, 0.0006996000000000, -0.0304652000000000 ] - [ -0.0236864500000000, 0.0000287700000000, -0.0314268800000000 ] - [ 0.0237992400000000, -0.0005080800000000, -0.0324603100000000 ] - [ 0.0234121600000000, 0.0000082300000000, -0.0314727100000000 ] - [ 0.0238342200000000, 0.0002850000000000, -0.0311924200000000 ] - [ 0.0233897300000000, -0.0000137400000000, -0.0314496200000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0060064000000000, 0.0000413300000000, -0.0008120600000000 ] - [ 0.0064567700000000, 0.0000184300000000, -0.0011923300000000 ] - [ 0.0063167900000000, -0.0001153900000000, -0.0012469700000000 ] - [ 0.0064229000000000, -0.0000178300000000, -0.0011633900000000 ] - [ -0.0064733100000000, -0.0001044100000000, 0.0008994500000000 ] - [ -0.0062748300000000, 0.0000389100000000, 0.0011641700000000 ] - [ -0.0066673900000000, -0.0002144200000000, 0.0009430800000000 ] - [ -0.0062761600000000, -0.0000386500000000, 0.0011645400000000 ] - [ 0.0064468300000000, 0.0001213900000000, 0.0011744100000000 ] - [ 0.0067134800000000, 0.0001348800000000, 0.0017259500000000 ] - [ 0.0064222300000000, -0.0001085900000000, 0.0011870700000000 ] - [ 0.0062324000000000, -0.0000325600000000, 0.0011414700000000 ] - [ -0.0101437600000000, -0.0009159500000000, -0.0012660500000000 ] - [ -0.0062127400000000, -0.0000168000000000, -0.0011209400000000 ] - [ -0.0063289200000000, -0.0007479700000000, -0.0013453200000000 ] - [ -0.0063299800000000, 0.0000220500000000, -0.0012251300000000 ] - [ 0.0025132200000000, 0.0003523200000000, -0.0039091900000000 ] - [ 0.0030343400000000, 0.0000395200000000, -0.0036836500000000 ] - [ 0.0028359800000000, -0.0001259300000000, -0.0036432300000000 ] - [ 0.0029610800000000, -0.0000192900000000, -0.0036942000000000 ] - [ -0.0028388800000000, -0.0000418600000000, 0.0036397400000000 ] - [ -0.0029334900000000, 0.0000566800000000, 0.0037084600000000 ] - [ -0.0029137100000000, 0.0000231100000000, 0.0037361700000000 ] - [ -0.0028595000000000, -0.0000505600000000, 0.0037171500000000 ] - [ 0.0011254400000000, -0.0008234000000000, 0.0038798100000000 ] - [ 0.0033552900000000, 0.0000506200000000, 0.0036497400000000 ] - [ 0.0029037300000000, -0.0001487600000000, 0.0037158800000000 ] - [ 0.0028818300000000, -0.0000186300000000, 0.0036567500000000 ] - [ -0.0034302900000000, 0.0002995500000000, -0.0044631500000000 ] - [ -0.0027462400000000, -0.0000018100000000, -0.0036854700000000 ] - [ -0.0030224300000000, -0.0005732000000000, -0.0035214200000000 ] - [ -0.0028120500000000, 0.0000019400000000, -0.0036918700000000 ] - [ 0.0001146600000000, -0.0003246800000000, 0.0084572900000000 ] - [ 0.0002520300000000, 0.0000021300000000, 0.0090004500000000 ] - [ 0.0003172600000000, 0.0000770200000000, 0.0092864700000000 ] - [ 0.0002609800000000, 0.0000037600000000, 0.0089993900000000 ] - [ -0.0006522200000000, 0.0003953400000000, -0.0077812600000000 ] - [ 0.0002740500000000, -0.0001048500000000, -0.0090337700000000 ] - [ 0.0003936200000000, 0.0000166500000000, -0.0092563500000000 ] - [ 0.0002022600000000, 0.0001438900000000, -0.0090574000000000 ] - [ 0.0025600600000000, -0.0017848300000000, 0.0032815300000000 ] - [ -0.0003147500000000, -0.0000215700000000, 0.0091322500000000 ] - [ -0.0003902000000000, -0.0000751100000000, 0.0095079200000000 ] - [ -0.0003215900000000, 0.0000186800000000, 0.0090919500000000 ] - [ -0.0061186800000000, 0.0057957000000000, -0.0007863300000000 ] - [ -0.0010671400000000, -0.0000335700000000, 0.0016105000000000 ] - [ -0.0001373600000000, -0.0000048500000000, 0.0014200300000000 ] - [ -0.0008616300000000, 0.0000277700000000, 0.0015779600000000 ] - [ -0.0011930400000000, -0.0005400000000000, -0.0018369400000000 ] - [ -0.0008888500000000, -0.0000089200000000, -0.0015796400000000 ] - [ -0.0006327200000000, 0.0000589000000000, -0.0015723700000000 ] - [ -0.0007727200000000, 0.0000053800000000, -0.0015678600000000 ] - [ 0.0008003500000000, 0.0000107100000000, 0.0016391200000000 ] - [ 0.0004718700000000, -0.0000079300000000, 0.0015262800000000 ] - [ 0.0009638900000000, 0.0000103900000000, 0.0015493900000000 ] - [ 0.0004841200000000, 0.0000074100000000, 0.0015236000000000 ] - [ 0.0672536800000000, -0.0760711900000000, 0.0446900900000000 ] - [ 0.0108051300000000, -0.0156080600000000, 0.0128705000000000 ] - [ 0.0110573900000000, -0.0148117700000000, 0.0131537300000000 ] - [ 0.0108218600000000, -0.0155941300000000, 0.0128784800000000 ] - [ 0.0002715300000000, -0.0000633700000000, -0.0014304100000000 ] - [ 0.0005160100000000, -0.0001200000000000, -0.0015930600000000 ] - [ 0.0007086100000000, 0.0000051800000000, -0.0015670200000000 ] - [ 0.0003835000000000, 0.0001658300000000, -0.0015933300000000 ] - [ 0.0109053300000000, 0.0158395200000000, -0.0129480200000000 ] - [ 0.0109052600000000, 0.0156645600000000, -0.0129341600000000 ] - [ 0.0108011300000000, 0.0156140500000000, -0.0129159600000000 ] - [ 0.0108012000000000, 0.0155051600000000, -0.0127915000000000 ] - [ -0.0106401800000000, 0.0149792700000000, 0.0124969200000000 ] - [ -0.0109439700000000, 0.0157308700000000, 0.0129638300000000 ] - [ -0.0109449400000000, 0.0158577600000000, 0.0130053600000000 ] - [ -0.0109160100000000, 0.0157010500000000, 0.0129358500000000 ] - [ 0.0124021800000000, 0.0158206700000000, 0.0136406600000000 ] - [ 0.0108488100000000, 0.0156486400000000, 0.0128941000000000 ] - [ 0.0172963000000000, 0.0179082100000000, 0.0170702300000000 ] - [ 0.0107912600000000, 0.0155562300000000, 0.0128544800000000 ] - [ -0.0108093800000000, -0.0158154900000000, -0.0128117500000000 ] - [ -0.0109760100000000, -0.0156659400000000, -0.0129826000000000 ] - [ -0.0108090200000000, -0.0154986100000000, -0.0128772100000000 ] - [ -0.0109765100000000, -0.0157671000000000, -0.0129554900000000 ] - [ -0.0108077400000000, -0.0154607500000000, 0.0127366900000000 ] - [ -0.0109293400000000, -0.0157200900000000, 0.0129435300000000 ] - [ -0.0108089500000000, -0.0154840500000000, 0.0128054200000000 ] - [ -0.0109292800000000, -0.0157147700000000, 0.0129452000000000 ] - [ 0.0108979000000000, -0.0154030200000000, -0.0128106400000000 ] - [ 0.0108937900000000, -0.0156542600000000, -0.0128546200000000 ] - [ 0.0108524400000000, -0.0155402000000000, -0.0128822600000000 ] - [ 0.0108523700000000, -0.0156107200000000, -0.0128933900000000 ] - [ -0.0107325400000000, 0.0153636100000000, -0.0132578200000000 ] - [ -0.0109350800000000, 0.0156428900000000, -0.0129457100000000 ] - [ -0.0109043800000000, 0.0157512800000000, -0.0129640300000000 ] - [ -0.0109956300000000, 0.0158421100000000, -0.0129930100000000 ] - [ -0.0002914800000000, 0.0000306000000000, -0.0092535500000000 ] - [ -0.0002616600000000, -0.0000208300000000, -0.0089788000000000 ] - [ -0.0002974500000000, 0.0000248300000000, -0.0090739800000000 ] - [ -0.0002855300000000, 0.0000076600000000, -0.0090711300000000 ] - [ -0.0231599100000000, -0.0008004400000000, 0.0313822400000000 ] - [ -0.0234081700000000, 0.0000871300000000, 0.0313871300000000 ] - [ -0.0236329000000000, -0.0001503300000000, 0.0314739900000000 ] - [ -0.0234293100000000, -0.0000505000000000, 0.0314540100000000 ] - [ 0.0233296700000000, 0.0007683700000000, 0.0308201300000000 ] - [ 0.0237120100000000, 0.0000691700000000, 0.0314277200000000 ] - [ 0.0236876200000000, 0.0000117400000000, 0.0316762300000000 ] - [ 0.0238393000000000, -0.0001014800000000, 0.0314987600000000 ] - [ -0.0765679200000000, 0.0568533200000000, -0.0588446500000000 ] - [ -0.0232980900000000, 0.0000311400000000, -0.0314943800000000 ] - [ -0.0246123700000000, -0.0007059000000000, -0.0324212100000000 ] - [ -0.0234154600000000, -0.0000281400000000, -0.0314615400000000 ] - [ 0.0233041600000000, 0.0005108500000000, -0.0304264500000000 ] - [ 0.0236928700000000, -0.0000080100000000, -0.0314152700000000 ] - [ 0.0232636100000000, -0.0002890900000000, -0.0316959100000000 ] - [ 0.0237149900000000, 0.0000144300000000, -0.0314381000000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0058542900000000, 0.0001074400000000, -0.0004171900000000 ] - [ 0.0064743500000000, 0.0000400400000000, -0.0012116300000000 ] - [ 0.0063627100000000, -0.0002512200000000, -0.0012526300000000 ] - [ 0.0064016400000000, -0.0000375400000000, -0.0011558900000000 ] - [ -0.0063103700000000, -0.0004440900000000, 0.0010454900000000 ] - [ -0.0062748400000000, 0.0000981300000000, 0.0011902200000000 ] - [ -0.0067506000000000, -0.0004027100000000, 0.0008245700000000 ] - [ -0.0062642200000000, -0.0000869800000000, 0.0011577800000000 ] - [ 0.0064216300000000, 0.0001792200000000, 0.0012308200000000 ] - [ 0.0069795500000000, 0.0002826200000000, 0.0018819000000000 ] - [ 0.0064128200000000, -0.0001625800000000, 0.0011977600000000 ] - [ 0.0061952600000000, -0.0001335100000000, 0.0011262600000000 ] - [ -0.0064024200000000, 0.0009205500000000, -0.0011745400000000 ] - [ -0.0062045000000000, -0.0000014300000000, -0.0011207000000000 ] - [ -0.0058999900000000, -0.0010560400000000, -0.0014409600000000 ] - [ -0.0063592300000000, 0.0000099600000000, -0.0012706000000000 ] - [ 0.0022793000000000, 0.0008314600000000, -0.0039534500000000 ] - [ 0.0030606200000000, 0.0000434700000000, -0.0036991200000000 ] - [ 0.0028379800000000, -0.0002518200000000, -0.0036134800000000 ] - [ 0.0029613800000000, -0.0000285700000000, -0.0036934000000000 ] - [ -0.0027702700000000, -0.0000430400000000, 0.0036509000000000 ] - [ -0.0030292300000000, 0.0001275900000000, 0.0036394000000000 ] - [ -0.0029403400000000, 0.0000206000000000, 0.0037900100000000 ] - [ -0.0028328600000000, -0.0001080400000000, 0.0037265200000000 ] - [ 0.0047076900000000, 0.0026825600000000, 0.0032324700000000 ] - [ 0.0036040800000000, 0.0000226900000000, 0.0037344800000000 ] - [ 0.0030077100000000, -0.0001669500000000, 0.0036837800000000 ] - [ 0.0028298600000000, -0.0000704400000000, 0.0036478800000000 ] - [ -0.0029726000000000, 0.0004091100000000, -0.0045241900000000 ] - [ -0.0027753900000000, 0.0000088000000000, -0.0036838700000000 ] - [ -0.0031771900000000, -0.0009815500000000, -0.0031890300000000 ] - [ -0.0028212300000000, -0.0000093900000000, -0.0036881900000000 ] - [ 0.0005376500000000, 0.0004969800000000, 0.0065904600000000 ] - [ 0.0002521600000000, -0.0000063100000000, 0.0090121400000000 ] - [ 0.0003603800000000, 0.0000795000000000, 0.0093372600000000 ] - [ 0.0002508400000000, 0.0000081100000000, 0.0089871300000000 ] - [ -0.0001744700000000, 0.0002577500000000, -0.0076512400000000 ] - [ 0.0002778900000000, -0.0001723500000000, -0.0091615300000000 ] - [ 0.0004693000000000, 0.0000712700000000, -0.0093834100000000 ] - [ 0.0002112400000000, 0.0001519600000000, -0.0090326200000000 ] - [ 0.0020299700000000, -0.0024760400000000, -0.0016766100000000 ] - [ -0.0003139000000000, -0.0000356700000000, 0.0090802900000000 ] - [ -0.0005093500000000, -0.0000615800000000, 0.0096335600000000 ] - [ -0.0003181900000000, 0.0000322600000000, 0.0090879300000000 ] - [ -0.0095458500000000, -0.0027265900000000, 0.0044860000000000 ] - [ -0.0009118500000000, -0.0000437600000000, 0.0016036100000000 ] - [ -0.0000600800000000, -0.0000788900000000, 0.0012444800000000 ] - [ -0.0008532200000000, 0.0000404100000000, 0.0015859200000000 ] - [ -0.0017358800000000, -0.0003162000000000, -0.0023861300000000 ] - [ -0.0009412600000000, -0.0000043400000000, -0.0015784900000000 ] - [ -0.0007139300000000, 0.0000639200000000, -0.0015429900000000 ] - [ -0.0007116300000000, 0.0000077800000000, -0.0015631200000000 ] - [ 0.0003645800000000, 0.0001275600000000, 0.0017430000000000 ] - [ 0.0004851100000000, -0.0000189400000000, 0.0015387000000000 ] - [ 0.0010295300000000, -0.0000113900000000, 0.0015234800000000 ] - [ 0.0004624500000000, 0.0000154500000000, 0.0015177000000000 ] - [ 0.0705862100000000, -0.1475920700000000, 0.0690370700000000 ] - [ 0.0108267600000000, -0.0156576600000000, 0.0128950900000000 ] - [ 0.0100321800000000, -0.0137525900000000, 0.0122229800000000 ] - [ 0.0108120800000000, -0.0155712600000000, 0.0128747100000000 ] - [ 0.0001840200000000, -0.0000907700000000, -0.0014700400000000 ] - [ 0.0012555000000000, -0.0001421600000000, -0.0015815900000000 ] - [ 0.0008436500000000, 0.0000140900000000, -0.0015955700000000 ] - [ 0.0001572300000000, 0.0002175400000000, -0.0015482000000000 ] - [ 0.0108823200000000, 0.0158848800000000, -0.0129458000000000 ] - [ 0.0110578100000000, 0.0158859500000000, -0.0130816400000000 ] - [ 0.0107250900000000, 0.0154244200000000, -0.0128232700000000 ] - [ 0.0108318700000000, 0.0154210500000000, -0.0128467500000000 ] - [ -0.0101986600000000, 0.0143882800000000, 0.0123976500000000 ] - [ -0.0109479800000000, 0.0157201100000000, 0.0129654500000000 ] - [ -0.0110760900000000, 0.0160912000000000, 0.0131377600000000 ] - [ -0.0109188400000000, 0.0157077400000000, 0.0129355700000000 ] - [ 0.0110247500000000, 0.0236460200000000, 0.0128799100000000 ] - [ 0.0108669900000000, 0.0156782800000000, 0.0129123900000000 ] - [ 0.0131165300000000, 0.0285154600000000, 0.0146657000000000 ] - [ 0.0107751000000000, 0.0155514600000000, 0.0128527900000000 ] - [ -0.0107165500000000, -0.0157116000000000, -0.0128014800000000 ] - [ -0.0109842500000000, -0.0156771600000000, -0.0129914900000000 ] - [ -0.0110339300000000, -0.0157143800000000, -0.0129173000000000 ] - [ -0.0108842300000000, -0.0156776400000000, -0.0129330000000000 ] - [ -0.0107020100000000, -0.0152982800000000, 0.0125813500000000 ] - [ -0.0109316600000000, -0.0157167700000000, 0.0129446400000000 ] - [ -0.0106817400000000, -0.0152992800000000, 0.0126419500000000 ] - [ -0.0109376200000000, -0.0157178600000000, 0.0129507400000000 ] - [ 0.0108767500000000, -0.0155036600000000, -0.0128655200000000 ] - [ 0.0106239100000000, -0.0155000000000000, -0.0125313400000000 ] - [ 0.0108286300000000, -0.0154899200000000, -0.0128555700000000 ] - [ 0.0107590400000000, -0.0154915000000000, -0.0128067500000000 ] - [ -0.0105809500000000, 0.0152242600000000, -0.0127715700000000 ] - [ -0.0108611300000000, 0.0153909700000000, -0.0128616100000000 ] - [ -0.0109700200000000, 0.0158722700000000, -0.0130464600000000 ] - [ -0.0110598100000000, 0.0159458400000000, -0.0130387400000000 ] - [ -0.0003685800000000, -0.0000129200000000, -0.0094171700000000 ] - [ -0.0002494500000000, 0.0000123400000000, -0.0088020700000000 ] - [ -0.0003090400000000, 0.0000487900000000, -0.0091103700000000 ] - [ -0.0002707200000000, 0.0000427600000000, -0.0090694300000000 ] - [ -0.0225769500000000, -0.0004913200000000, 0.0315405800000000 ] - [ -0.0234146100000000, -0.0002853400000000, 0.0314020100000000 ] - [ -0.0235404600000000, -0.0002143300000000, 0.0314998200000000 ] - [ -0.0234535200000000, -0.0003417700000000, 0.0314125300000000 ] - [ 0.0233510900000000, 0.0009552500000000, 0.0304146800000000 ] - [ 0.0231649100000000, 0.0001280200000000, 0.0316890400000000 ] - [ 0.0236166100000000, -0.0000937400000000, 0.0317695800000000 ] - [ 0.0240175800000000, -0.0001283100000000, 0.0314626300000000 ] - [ -0.0796509200000000, 0.1141539500000000, -0.0789298000000000 ] - [ -0.0233679800000000, 0.0000656300000000, -0.0314411500000000 ] - [ -0.0235289400000000, -0.0020892000000000, -0.0314074100000000 ] - [ -0.0234074200000000, -0.0000596400000000, -0.0314657600000000 ] - [ 0.0232197500000000, 0.0008866900000000, -0.0300417500000000 ] - [ 0.0236720600000000, 0.0000005200000000, -0.0314246300000000 ] - [ 0.0232303400000000, -0.0005159400000000, -0.0318904900000000 ] - [ 0.0237381600000000, 0.0000140700000000, -0.0314397800000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0068639100000000, -0.0001047200000000, -0.0019599900000000 ] - [ 0.0062406000000000, -0.0000397200000000, -0.0011621700000000 ] - [ 0.0063541100000000, 0.0002497300000000, -0.0011221700000000 ] - [ 0.0063133300000000, 0.0000375800000000, -0.0012178500000000 ] - [ -0.0064100500000000, 0.0004478200000000, 0.0013163600000000 ] - [ -0.0064416600000000, -0.0000982400000000, 0.0011836500000000 ] - [ -0.0059634100000000, 0.0003992600000000, 0.0015507800000000 ] - [ -0.0064521200000000, 0.0000862100000000, 0.0012160200000000 ] - [ 0.0062929300000000, -0.0001788100000000, 0.0011422000000000 ] - [ 0.0057372600000000, -0.0002819700000000, 0.0004933200000000 ] - [ 0.0063025500000000, 0.0001613800000000, 0.0011756900000000 ] - [ 0.0065187400000000, 0.0001325100000000, 0.0012467500000000 ] - [ -0.0062634700000000, -0.0008945300000000, -0.0012042700000000 ] - [ -0.0065115600000000, 0.0000025200000000, -0.0012516300000000 ] - [ -0.0068194000000000, 0.0010548300000000, -0.0009307700000000 ] - [ -0.0063570100000000, -0.0000105800000000, -0.0011026600000000 ] - [ 0.0035321300000000, -0.0008392800000000, -0.0034452200000000 ] - [ 0.0027322000000000, -0.0000436500000000, -0.0036808900000000 ] - [ 0.0029580000000000, 0.0002512000000000, -0.0037662500000000 ] - [ 0.0028337200000000, 0.0000283200000000, -0.0036863100000000 ] - [ -0.0030237800000000, 0.0000448700000000, 0.0037279900000000 ] - [ -0.0027674000000000, -0.0001273500000000, 0.0037404700000000 ] - [ -0.0028552700000000, -0.0000224300000000, 0.0035892600000000 ] - [ -0.0029624900000000, 0.0001075500000000, 0.0036535600000000 ] - [ 0.0010270600000000, -0.0027027200000000, 0.0041559000000000 ] - [ 0.0021908400000000, -0.0000218200000000, 0.0036447300000000 ] - [ 0.0027883000000000, 0.0001675300000000, 0.0036958600000000 ] - [ 0.0029638300000000, 0.0000699400000000, 0.0037317200000000 ] - [ -0.0028236100000000, -0.0003907900000000, -0.0028254100000000 ] - [ -0.0030204500000000, -0.0000086900000000, -0.0036961300000000 ] - [ -0.0026162400000000, 0.0009786400000000, -0.0041950200000000 ] - [ -0.0029747900000000, 0.0000090900000000, -0.0036917400000000 ] - [ 0.0000409300000000, -0.0005010100000000, 0.0114974400000000 ] - [ 0.0003225500000000, 0.0000058300000000, 0.0090823000000000 ] - [ 0.0002132100000000, -0.0000776800000000, 0.0087572700000000 ] - [ 0.0003237600000000, -0.0000080300000000, 0.0091066500000000 ] - [ 0.0007443400000000, -0.0002575600000000, -0.0104355800000000 ] - [ 0.0002965900000000, 0.0001717400000000, -0.0089305000000000 ] - [ 0.0001056100000000, -0.0000701900000000, -0.0087104800000000 ] - [ 0.0003632500000000, -0.0001513400000000, -0.0090608900000000 ] - [ -0.0026650800000000, 0.0025600800000000, 0.0198255500000000 ] - [ -0.0002603800000000, 0.0000353300000000, 0.0090118200000000 ] - [ -0.0000699600000000, 0.0000599800000000, 0.0084673500000000 ] - [ -0.0002561800000000, -0.0000322900000000, 0.0090054000000000 ] - [ 0.0082430100000000, 0.0028075500000000, -0.0014444200000000 ] - [ -0.0004315700000000, 0.0000432500000000, 0.0015093300000000 ] - [ -0.0012841000000000, 0.0000768400000000, 0.0018632200000000 ] - [ -0.0004946600000000, -0.0000406500000000, 0.0015281000000000 ] - [ 0.0004229300000000, 0.0003144700000000, -0.0007037500000000 ] - [ -0.0004065500000000, 0.0000044100000000, -0.0015352400000000 ] - [ -0.0006369900000000, -0.0000628600000000, -0.0015707500000000 ] - [ -0.0006357100000000, -0.0000076600000000, -0.0015507800000000 ] - [ 0.0009750800000000, -0.0001276500000000, 0.0013731400000000 ] - [ 0.0008648600000000, 0.0000184800000000, 0.0015756500000000 ] - [ 0.0003172500000000, 0.0000115600000000, 0.0015907800000000 ] - [ 0.0008872200000000, -0.0000157500000000, 0.0015965500000000 ] - [ -0.0514285100000000, 0.1199831900000000, -0.0454690500000000 ] - [ 0.0109399100000000, -0.0156756200000000, 0.0129373200000000 ] - [ 0.0117233600000000, -0.0175689200000000, 0.0135994300000000 ] - [ 0.0109538200000000, -0.0157601900000000, 0.0129568900000000 ] - [ 0.0011617400000000, 0.0000901400000000, -0.0016421200000000 ] - [ 0.0000935400000000, 0.0001410200000000, -0.0015335900000000 ] - [ 0.0005057700000000, -0.0000136900000000, -0.0015184000000000 ] - [ 0.0011914100000000, -0.0002162400000000, -0.0015659900000000 ] - [ 0.0108819500000000, 0.0154472600000000, -0.0128853200000000 ] - [ 0.0107091400000000, 0.0154474500000000, -0.0127510100000000 ] - [ 0.0110444000000000, 0.0159136500000000, -0.0130107600000000 ] - [ 0.0109315100000000, 0.0159105700000000, -0.0129830800000000 ] - [ -0.0115658800000000, 0.0169375700000000, 0.0134318200000000 ] - [ -0.0108173800000000, 0.0156108100000000, 0.0128656500000000 ] - [ -0.0106918800000000, 0.0152434800000000, 0.0126958000000000 ] - [ -0.0108475600000000, 0.0156246400000000, 0.0128965700000000 ] - [ 0.0107065300000000, 0.0077916600000000, 0.0129196200000000 ] - [ 0.0108990900000000, 0.0156531500000000, 0.0129192200000000 ] - [ 0.0086568000000000, 0.0026406600000000, 0.0111728400000000 ] - [ 0.0109914300000000, 0.0157809100000000, 0.0129792800000000 ] - [ -0.0110480900000000, -0.0156161200000000, -0.0130301800000000 ] - [ -0.0107819500000000, -0.0156545700000000, -0.0128404100000000 ] - [ -0.0107341800000000, -0.0156194800000000, -0.0129157300000000 ] - [ -0.0108815800000000, -0.0156538000000000, -0.0128984200000000 ] - [ -0.0110638100000000, -0.0160297300000000, 0.0132478000000000 ] - [ -0.0108337400000000, -0.0156146400000000, 0.0128867700000000 ] - [ -0.0110848600000000, -0.0160307000000000, 0.0131899600000000 ] - [ -0.0108288500000000, -0.0156150500000000, 0.0128815700000000 ] - [ 0.0108932600000000, -0.0158397100000000, -0.0129712100000000 ] - [ 0.0111430200000000, -0.0158363200000000, -0.0133011100000000 ] - [ 0.0109361600000000, -0.0158398700000000, -0.0129752800000000 ] - [ 0.0110068400000000, -0.0158406700000000, -0.0130250600000000 ] - [ -0.0111808000000000, 0.0160956500000000, -0.0130600900000000 ] - [ -0.0109043900000000, 0.0159393100000000, -0.0129696300000000 ] - [ -0.0107983000000000, 0.0154620700000000, -0.0127872600000000 ] - [ -0.0107063600000000, 0.0153868800000000, -0.0127934700000000 ] - [ -0.0002040600000000, 0.0000120900000000, -0.0086673200000000 ] - [ -0.0003247500000000, -0.0000130000000000, -0.0092909900000000 ] - [ -0.0002652800000000, -0.0000485400000000, -0.0089823800000000 ] - [ -0.0003034300000000, -0.0000427400000000, -0.0090240600000000 ] - [ -0.0245612300000000, 0.0004982100000000, 0.0313483100000000 ] - [ -0.0236896900000000, 0.0002893900000000, 0.0314857400000000 ] - [ -0.0235607400000000, 0.0002117500000000, 0.0313886800000000 ] - [ -0.0236519500000000, 0.0003398500000000, 0.0314770900000000 ] - [ 0.0237466800000000, -0.0009433700000000, 0.0324656700000000 ] - [ 0.0239397800000000, -0.0001285700000000, 0.0311995500000000 ] - [ 0.0234876600000000, 0.0000893100000000, 0.0311211300000000 ] - [ 0.0230875900000000, 0.0001273900000000, 0.0314282100000000 ] - [ 0.0351850900000000, -0.1179946000000000, 0.0183237200000000 ] - [ -0.0237406600000000, -0.0000649600000000, -0.0314480800000000 ] - [ -0.0235488200000000, 0.0020993500000000, -0.0314601900000000 ] - [ -0.0236977300000000, 0.0000598100000000, -0.0314241400000000 ] - [ 0.0238916600000000, -0.0008849300000000, -0.0328511900000000 ] - [ 0.0234311800000000, 0.0000008700000000, -0.0314656700000000 ] - [ 0.0238751700000000, 0.0005119700000000, -0.0310009700000000 ] - [ 0.0233657200000000, -0.0000146000000000, -0.0314504500000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0065322500000000, -0.0001248000000000, -0.0015194200000000 ] - [ 0.0062878500000000, -0.0000150100000000, -0.0011855500000000 ] - [ 0.0063612900000000, 0.0001306200000000, -0.0011786300000000 ] - [ 0.0063204800000000, 0.0000132200000000, -0.0012095200000000 ] - [ -0.0058245700000000, -0.0001819900000000, 0.0018511100000000 ] - [ -0.0064160400000000, -0.0000399000000000, 0.0012046800000000 ] - [ -0.0061531200000000, 0.0001190400000000, 0.0014073600000000 ] - [ -0.0064088100000000, 0.0000353100000000, 0.0012031300000000 ] - [ 0.0063114800000000, -0.0001079600000000, 0.0011653600000000 ] - [ 0.0060121900000000, -0.0001177900000000, 0.0008632700000000 ] - [ 0.0063303800000000, 0.0000879100000000, 0.0011806500000000 ] - [ 0.0064500000000000, 0.0000398300000000, 0.0012060900000000 ] - [ -0.0058557200000000, -0.0004724900000000, -0.0009792800000000 ] - [ -0.0064726300000000, 0.0000117400000000, -0.0012212000000000 ] - [ -0.0064782100000000, 0.0005109900000000, -0.0011612100000000 ] - [ -0.0063616700000000, -0.0000144900000000, -0.0011362000000000 ] - [ 0.0034872100000000, -0.0006029800000000, -0.0041012100000000 ] - [ 0.0027756000000000, -0.0000367000000000, -0.0036859600000000 ] - [ 0.0029297100000000, 0.0001251800000000, -0.0036951600000000 ] - [ 0.0028533100000000, 0.0000153700000000, -0.0036840100000000 ] - [ -0.0029698100000000, 0.0000373800000000, 0.0037032700000000 ] - [ -0.0028056700000000, -0.0000513900000000, 0.0036827800000000 ] - [ -0.0028751400000000, -0.0000205700000000, 0.0036287200000000 ] - [ -0.0029286800000000, 0.0000513000000000, 0.0036752100000000 ] - [ 0.0025446700000000, -0.0010063800000000, 0.0038245500000000 ] - [ 0.0025455200000000, 0.0000381400000000, 0.0036681000000000 ] - [ 0.0028884100000000, 0.0001060000000000, 0.0036902400000000 ] - [ 0.0029232100000000, 0.0000091700000000, 0.0037182900000000 ] - [ -0.0024129100000000, 0.0002927800000000, -0.0017500300000000 ] - [ -0.0029959900000000, -0.0000004200000000, -0.0036961600000000 ] - [ -0.0027472600000000, 0.0005398400000000, -0.0037449100000000 ] - [ -0.0029374800000000, 0.0000022900000000, -0.0036922200000000 ] - [ -0.0002439800000000, -0.0008803100000000, 0.0111280100000000 ] - [ 0.0003100900000000, -0.0000014900000000, 0.0090833900000000 ] - [ 0.0002337900000000, -0.0000197000000000, 0.0090063500000000 ] - [ 0.0003047300000000, -0.0000042300000000, 0.0090810100000000 ] - [ 0.0004655500000000, -0.0000565800000000, -0.0099185200000000 ] - [ 0.0002998800000000, 0.0001421400000000, -0.0090834700000000 ] - [ 0.0001348300000000, -0.0000865500000000, -0.0088185500000000 ] - [ 0.0003303500000000, -0.0000637000000000, -0.0090689700000000 ] - [ 0.0025307500000000, -0.0064734100000000, 0.0134448900000000 ] - [ -0.0002696000000000, 0.0000170100000000, 0.0090124000000000 ] - [ -0.0002155500000000, -0.0000248400000000, 0.0087895900000000 ] - [ -0.0002651400000000, -0.0000175600000000, 0.0090177400000000 ] - [ 0.0033914500000000, 0.0028386800000000, -0.0017046700000000 ] - [ -0.0005006300000000, 0.0000225400000000, 0.0015201800000000 ] - [ -0.0011312400000000, 0.0000811000000000, 0.0016538200000000 ] - [ -0.0005681100000000, -0.0000231200000000, 0.0015422400000000 ] - [ -0.0000215300000000, 0.0005754100000000, -0.0011117400000000 ] - [ -0.0005403800000000, 0.0000023800000000, -0.0015448000000000 ] - [ -0.0006654000000000, -0.0000639800000000, -0.0015300000000000 ] - [ -0.0006365800000000, -0.0000023200000000, -0.0015541700000000 ] - [ 0.0009567700000000, -0.0001013500000000, 0.0015411600000000 ] - [ 0.0008150200000000, 0.0000082100000000, 0.0015786300000000 ] - [ 0.0004373500000000, 0.0000412400000000, 0.0015642300000000 ] - [ 0.0007952100000000, -0.0000057100000000, 0.0015775500000000 ] - [ -0.0213352300000000, 0.0419105200000000, -0.0305209300000000 ] - [ 0.0109284900000000, -0.0156876900000000, 0.0129373600000000 ] - [ 0.0106388800000000, -0.0163449700000000, 0.0127480600000000 ] - [ 0.0109202800000000, -0.0157067800000000, 0.0129339600000000 ] - [ 0.0010044400000000, -0.0000330900000000, -0.0016376900000000 ] - [ 0.0007703700000000, 0.0001213400000000, -0.0015415500000000 ] - [ 0.0005867500000000, -0.0000034900000000, -0.0015395600000000 ] - [ 0.0009033300000000, -0.0000608600000000, -0.0015779900000000 ] - [ 0.0108636700000000, 0.0154998900000000, -0.0128649100000000 ] - [ 0.0108514800000000, 0.0156365800000000, -0.0128661000000000 ] - [ 0.0110057700000000, 0.0157312400000000, -0.0129939200000000 ] - [ 0.0108830300000000, 0.0157589600000000, -0.0129953400000000 ] - [ -0.0112987100000000, 0.0161800500000000, 0.0131488900000000 ] - [ -0.0108367400000000, 0.0156180200000000, 0.0128819200000000 ] - [ -0.0107941000000000, 0.0154448500000000, 0.0128101900000000 ] - [ -0.0108640700000000, 0.0156473200000000, 0.0129065800000000 ] - [ 0.0101618700000000, 0.0156794600000000, 0.0116028600000000 ] - [ 0.0109045400000000, 0.0156689800000000, 0.0129264200000000 ] - [ 0.0066922200000000, 0.0139348800000000, 0.0084124200000000 ] - [ 0.0109444800000000, 0.0157296900000000, 0.0129497600000000 ] - [ -0.0109206400000000, -0.0156640700000000, -0.0129654800000000 ] - [ -0.0108426300000000, -0.0156463800000000, -0.0128783200000000 ] - [ -0.0109874700000000, -0.0157826600000000, -0.0129670800000000 ] - [ -0.0108163300000000, -0.0155902600000000, -0.0128792500000000 ] - [ -0.0109931000000000, -0.0159386700000000, 0.0132112700000000 ] - [ -0.0108549500000000, -0.0156327800000000, 0.0129025100000000 ] - [ -0.0110600500000000, -0.0159989300000000, 0.0132119000000000 ] - [ -0.0108571300000000, -0.0156389200000000, 0.0129028000000000 ] - [ 0.0109397600000000, -0.0160436400000000, -0.0131877200000000 ] - [ 0.0109867700000000, -0.0157180900000000, -0.0131908300000000 ] - [ 0.0109044600000000, -0.0157732700000000, -0.0129368500000000 ] - [ 0.0109169400000000, -0.0157266400000000, -0.0129381800000000 ] - [ -0.0105334600000000, 0.0158044800000000, -0.0128599000000000 ] - [ -0.0108534400000000, 0.0157196900000000, -0.0128982600000000 ] - [ -0.0108356700000000, 0.0155366200000000, -0.0128616100000000 ] - [ -0.0108049900000000, 0.0155414900000000, -0.0128630900000000 ] - [ -0.0003046700000000, -0.0000209400000000, -0.0088994600000000 ] - [ -0.0002732500000000, -0.0000240800000000, -0.0091841100000000 ] - [ -0.0002736400000000, -0.0000276100000000, -0.0090064700000000 ] - [ -0.0002951900000000, -0.0000159400000000, -0.0090389900000000 ] - [ -0.0241284700000000, 0.0008457400000000, 0.0315661400000000 ] - [ -0.0236545300000000, 0.0001578200000000, 0.0314665800000000 ] - [ -0.0234905000000000, 0.0001411600000000, 0.0313775700000000 ] - [ -0.0236188900000000, 0.0000780400000000, 0.0314558100000000 ] - [ 0.0235207400000000, -0.0001983200000000, 0.0320677900000000 ] - [ 0.0234719300000000, -0.0000632300000000, 0.0314547400000000 ] - [ 0.0234760400000000, 0.0000926700000000, 0.0312295000000000 ] - [ 0.0233579200000000, 0.0000251800000000, 0.0314454000000000 ] - [ 0.0045769500000000, -0.0509996800000000, 0.0124457400000000 ] - [ -0.0236896800000000, -0.0000241900000000, -0.0314397000000000 ] - [ -0.0225738100000000, 0.0004793900000000, -0.0307369400000000 ] - [ -0.0236328300000000, 0.0000195600000000, -0.0314329000000000 ] - [ 0.0235795600000000, -0.0002562400000000, -0.0323323200000000 ] - [ 0.0234617900000000, 0.0000136500000000, -0.0314689700000000 ] - [ 0.0238640900000000, 0.0003390300000000, -0.0312826800000000 ] - [ 0.0234502100000000, -0.0000119700000000, -0.0314474800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0061811700000000, 0.0001248700000000, -0.0008513700000000 ] - [ 0.0064278400000000, 0.0000153200000000, -0.0011893900000000 ] - [ 0.0063546000000000, -0.0001309200000000, -0.0011962900000000 ] - [ 0.0063948800000000, -0.0000128700000000, -0.0011652700000000 ] - [ -0.0069171100000000, 0.0002030100000000, 0.0005013800000000 ] - [ -0.0062989700000000, 0.0000400400000000, 0.0011701000000000 ] - [ -0.0065639800000000, -0.0001204100000000, 0.0009662500000000 ] - [ -0.0063062900000000, -0.0000359800000000, 0.0011716900000000 ] - [ 0.0064029200000000, 0.0001071900000000, 0.0012101000000000 ] - [ 0.0067045800000000, 0.0001174300000000, 0.0015145100000000 ] - [ 0.0063845300000000, -0.0000880800000000, 0.0011945900000000 ] - [ 0.0062637300000000, -0.0000402600000000, 0.0011684500000000 ] - [ -0.0068699500000000, 0.0004738300000000, -0.0013987000000000 ] - [ -0.0062414000000000, -0.0000119500000000, -0.0011545400000000 ] - [ -0.0062335300000000, -0.0005164500000000, -0.0012152200000000 ] - [ -0.0063530100000000, 0.0000150200000000, -0.0012394800000000 ] - [ 0.0023052200000000, 0.0006033000000000, -0.0032831600000000 ] - [ 0.0030193300000000, 0.0000370800000000, -0.0036930100000000 ] - [ 0.0028627500000000, -0.0001254000000000, -0.0036839300000000 ] - [ 0.0029405200000000, -0.0000153800000000, -0.0036950600000000 ] - [ -0.0028230300000000, -0.0000376500000000, 0.0036771800000000 ] - [ -0.0029881300000000, 0.0000519500000000, 0.0036963500000000 ] - [ -0.0029181200000000, 0.0000209500000000, 0.0037512000000000 ] - [ -0.0028643700000000, -0.0000517600000000, 0.0037041000000000 ] - [ 0.0032503000000000, 0.0010143400000000, 0.0035456500000000 ] - [ 0.0032503300000000, -0.0000377900000000, 0.0037107800000000 ] - [ 0.0029057700000000, -0.0001067300000000, 0.0036881400000000 ] - [ 0.0028690900000000, -0.0000093100000000, 0.0036603200000000 ] - [ -0.0033759300000000, -0.0002408400000000, -0.0055519800000000 ] - [ -0.0027971400000000, 0.0000003600000000, -0.0036828100000000 ] - [ -0.0030452500000000, -0.0005433600000000, -0.0036307000000000 ] - [ -0.0028555800000000, -0.0000022700000000, -0.0036866900000000 ] - [ 0.0008334700000000, 0.0009013700000000, 0.0069328200000000 ] - [ 0.0002641500000000, 0.0000015100000000, 0.0090067300000000 ] - [ 0.0003414300000000, 0.0000199400000000, 0.0090894700000000 ] - [ 0.0002697200000000, 0.0000041400000000, 0.0090105100000000 ] - [ 0.0001101300000000, 0.0000578000000000, -0.0081578300000000 ] - [ 0.0002755700000000, -0.0001425100000000, -0.0090095000000000 ] - [ 0.0004404700000000, 0.0000870200000000, -0.0092747900000000 ] - [ 0.0002445800000000, 0.0000645600000000, -0.0090271500000000 ] - [ -0.0030482600000000, 0.0063568700000000, 0.0046708800000000 ] - [ -0.0003052500000000, -0.0000170200000000, 0.0090807400000000 ] - [ -0.0003622800000000, 0.0000229200000000, 0.0093079200000000 ] - [ -0.0003098200000000, 0.0000174300000000, 0.0090768300000000 ] - [ -0.0047490600000000, -0.0028089100000000, 0.0048194400000000 ] - [ -0.0008489100000000, -0.0000228400000000, 0.0015944500000000 ] - [ -0.0002105400000000, -0.0000831000000000, 0.0014571600000000 ] - [ -0.0007796900000000, 0.0000230100000000, 0.0015716600000000 ] - [ -0.0013349600000000, -0.0005860300000000, -0.0020156400000000 ] - [ -0.0008091400000000, -0.0000021400000000, -0.0015687200000000 ] - [ -0.0006811700000000, 0.0000649200000000, -0.0015836900000000 ] - [ -0.0007135200000000, 0.0000025700000000, -0.0015596600000000 ] - [ 0.0003886900000000, 0.0001024900000000, 0.0015728700000000 ] - [ 0.0005341600000000, -0.0000085500000000, 0.0015354600000000 ] - [ 0.0009116400000000, -0.0000413000000000, 0.0015489000000000 ] - [ 0.0005528000000000, 0.0000054700000000, 0.0015364300000000 ] - [ 0.0427117000000000, -0.0725665200000000, 0.0564270300000000 ] - [ 0.0108378200000000, -0.0156435000000000, 0.0128933600000000 ] - [ 0.0111212800000000, -0.0149692200000000, 0.0130758800000000 ] - [ 0.0108454000000000, -0.0156229800000000, 0.0128960200000000 ] - [ 0.0003468900000000, 0.0000316300000000, -0.0014754900000000 ] - [ 0.0005741300000000, -0.0001223900000000, -0.0015724500000000 ] - [ 0.0007620700000000, 0.0000038900000000, -0.0015742700000000 ] - [ 0.0004408700000000, 0.0000627500000000, -0.0015355300000000 ] - [ 0.0109013300000000, 0.0158301900000000, -0.0129649700000000 ] - [ 0.0109152500000000, 0.0156948300000000, -0.0129650500000000 ] - [ 0.0107580600000000, 0.0155958100000000, -0.0128343900000000 ] - [ 0.0108835100000000, 0.0155704200000000, -0.0128349300000000 ] - [ -0.0104623200000000, 0.0151430400000000, 0.0126782000000000 ] - [ -0.0109307200000000, 0.0157146700000000, 0.0129492900000000 ] - [ -0.0109724900000000, 0.0158860700000000, 0.0130207600000000 ] - [ -0.0109028000000000, 0.0156842200000000, 0.0129243400000000 ] - [ 0.0116090900000000, 0.0156405800000000, 0.0142302200000000 ] - [ 0.0108611000000000, 0.0156606100000000, 0.0129034500000000 ] - [ 0.0150398100000000, 0.0174256500000000, 0.0174075300000000 ] - [ 0.0108219100000000, 0.0156012200000000, 0.0128808200000000 ] - [ -0.0108435200000000, -0.0156649000000000, -0.0128641600000000 ] - [ -0.0109225300000000, -0.0156815500000000, -0.0129509300000000 ] - [ -0.0107795600000000, -0.0155511700000000, -0.0128651400000000 ] - [ -0.0109500900000000, -0.0157407000000000, -0.0129510200000000 ] - [ -0.0107728600000000, -0.0153899500000000, 0.0126168600000000 ] - [ -0.0109121400000000, -0.0156993600000000, 0.0129286500000000 ] - [ -0.0107043300000000, -0.0153293900000000, 0.0126164600000000 ] - [ -0.0109103800000000, -0.0156939600000000, 0.0129287000000000 ] - [ 0.0108241600000000, -0.0152747300000000, -0.0126346800000000 ] - [ 0.0107779800000000, -0.0156114800000000, -0.0126369600000000 ] - [ 0.0108605500000000, -0.0155546000000000, -0.0128924000000000 ] - [ 0.0108494700000000, -0.0156046300000000, -0.0128925500000000 ] - [ -0.0112119300000000, 0.0155134200000000, -0.0129674400000000 ] - [ -0.0109126800000000, 0.0156103400000000, -0.0129320000000000 ] - [ -0.0109310400000000, 0.0157947800000000, -0.0129694200000000 ] - [ -0.0109601700000000, 0.0157878300000000, -0.0129665600000000 ] - [ -0.0002711800000000, 0.0000217500000000, -0.0092018300000000 ] - [ -0.0003015800000000, 0.0000241700000000, -0.0089080700000000 ] - [ -0.0003018600000000, 0.0000277800000000, -0.0090906600000000 ] - [ -0.0002793500000000, 0.0000160400000000, -0.0090530800000000 ] - [ -0.0229668400000000, -0.0008613000000000, 0.0313193300000000 ] - [ -0.0234476000000000, -0.0001597900000000, 0.0314219300000000 ] - [ -0.0236124100000000, -0.0001428100000000, 0.0315123300000000 ] - [ -0.0234830300000000, -0.0000791400000000, 0.0314324100000000 ] - [ 0.0235735700000000, 0.0002138900000000, 0.0307999500000000 ] - [ 0.0236331000000000, 0.0000625100000000, 0.0314326900000000 ] - [ 0.0236272400000000, -0.0000950300000000, 0.0316587600000000 ] - [ 0.0237461100000000, -0.0000260900000000, 0.0314427300000000 ] - [ -0.0512971200000000, 0.0503120100000000, -0.0754208100000000 ] - [ -0.0234124800000000, 0.0000245000000000, -0.0314486900000000 ] - [ -0.0245310400000000, -0.0004870100000000, -0.0321482300000000 ] - [ -0.0234698500000000, -0.0000190200000000, -0.0314553500000000 ] - [ 0.0235195400000000, 0.0002602200000000, -0.0305530500000000 ] - [ 0.0236415400000000, -0.0000129000000000, -0.0314187500000000 ] - [ 0.0232373400000000, -0.0003402800000000, -0.0316074200000000 ] - [ 0.0236531200000000, 0.0000126300000000, -0.0314399200000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0075045600000000, 0.0000000000000000, -0.0062110300000000 ] - [ 0.0066242800000000, 0.0000000000000000, -0.0011887300000000 ] - [ 0.0058114300000000, 0.0000000000000000, -0.0011232300000000 ] - [ 0.0065918000000000, 0.0000000000000000, -0.0012047400000000 ] - [ -0.0085807400000000, 0.0035918500000000, 0.0019657100000000 ] - [ -0.0060685800000000, 0.0000274400000000, 0.0011442200000000 ] - [ -0.0085807400000000, -0.0035918500000000, 0.0019657100000000 ] - [ -0.0060685800000000, -0.0000274400000000, 0.0011442200000000 ] - [ 0.0064385900000000, 0.0000000000000000, 0.0011940700000000 ] - [ 0.0066834200000000, 0.0000000000000000, 0.0012664200000000 ] - [ 0.0064432900000000, 0.0000000000000000, 0.0012756100000000 ] - [ 0.0064747900000000, 0.0000000000000000, 0.0010842500000000 ] - [ -0.0060864300000000, 0.0003023500000000, -0.0011463900000000 ] - [ -0.0058577800000000, -0.0002043800000000, -0.0013672500000000 ] - [ -0.0060864300000000, -0.0003023500000000, -0.0011463900000000 ] - [ -0.0058577800000000, 0.0002043800000000, -0.0013672500000000 ] - [ 0.0051739900000000, 0.0000000000000000, -0.0035465300000000 ] - [ 0.0074696500000000, 0.0000000000000000, -0.0044218500000000 ] - [ 0.0027108200000000, 0.0000000000000000, -0.0035427600000000 ] - [ 0.0031454700000000, 0.0000000000000000, -0.0037163200000000 ] - [ -0.0030609900000000, -0.0002400900000000, 0.0046130200000000 ] - [ -0.0025830900000000, 0.0000271000000000, 0.0036811600000000 ] - [ -0.0030609900000000, 0.0002400900000000, 0.0046130200000000 ] - [ -0.0025830900000000, -0.0000271000000000, 0.0036811600000000 ] - [ 0.0004527400000000, 0.0000000000000000, 0.0055886200000000 ] - [ 0.0032760800000000, 0.0000000000000000, 0.0037029500000000 ] - [ 0.0026341900000000, 0.0000000000000000, 0.0036421500000000 ] - [ 0.0030933300000000, 0.0000000000000000, 0.0036955500000000 ] - [ -0.0032554400000000, 0.0003169800000000, -0.0036742500000000 ] - [ -0.0026349500000000, 0.0000027200000000, -0.0036651200000000 ] - [ -0.0032554400000000, -0.0003169800000000, -0.0036742500000000 ] - [ -0.0026349500000000, -0.0000027200000000, -0.0036651200000000 ] - [ 0.0000464900000000, -0.0005931300000000, 0.0094083200000000 ] - [ -0.0001570200000000, 0.0002174300000000, 0.0088188300000000 ] - [ 0.0000464900000000, 0.0005931300000000, 0.0094083200000000 ] - [ -0.0001570200000000, -0.0002174300000000, 0.0088188300000000 ] - [ 0.0003977000000000, 0.0000730900000000, -0.0077442500000000 ] - [ 0.0002025400000000, -0.0000388400000000, -0.0089508900000000 ] - [ 0.0003977000000000, -0.0000730900000000, -0.0077442500000000 ] - [ 0.0002025400000000, 0.0000388400000000, -0.0089508900000000 ] - [ -0.0000486600000000, 0.0000000000000000, 0.0077727800000000 ] - [ -0.0002738100000000, 0.0000000000000000, 0.0091692000000000 ] - [ -0.0001772600000000, 0.0000000000000000, 0.0089630500000000 ] - [ -0.0003672300000000, 0.0000000000000000, 0.0091279500000000 ] - [ -0.0014696600000000, 0.0000000000000000, 0.0016560500000000 ] - [ -0.0003863700000000, 0.0000000000000000, 0.0006356100000000 ] - [ -0.0007162100000000, 0.0000000000000000, 0.0015683600000000 ] - [ -0.0010538500000000, 0.0000000000000000, 0.0016169400000000 ] - [ 0.1556789100000000, 0.0000000000000000, 0.0336924200000000 ] - [ -0.0014330600000000, 0.0000000000000000, -0.0016418700000000 ] - [ 0.0013649000000000, 0.0000000000000000, -0.0011099700000000 ] - [ -0.0012655600000000, 0.0000000000000000, -0.0016335800000000 ] - [ 0.0008060600000000, -0.0007126900000000, 0.0020065000000000 ] - [ 0.0000457300000000, -0.0000406300000000, 0.0014235100000000 ] - [ 0.0008060600000000, 0.0007126900000000, 0.0020065000000000 ] - [ 0.0000457300000000, 0.0000406300000000, 0.0014235100000000 ] - [ 0.0104884800000000, -0.0146733700000000, 0.0123259000000000 ] - [ 0.0107413300000000, -0.0155275300000000, 0.0128106700000000 ] - [ 0.0109651200000000, -0.0156561200000000, 0.0129760000000000 ] - [ 0.0107606300000000, -0.0155652100000000, 0.0128459900000000 ] - [ 0.0000895000000000, -0.0000774800000000, -0.0016015700000000 ] - [ 0.0001123400000000, -0.0000606200000000, -0.0014741600000000 ] - [ 0.0000895000000000, 0.0000774800000000, -0.0016015700000000 ] - [ 0.0001123400000000, 0.0000606200000000, -0.0014741600000000 ] - [ 0.0119449000000000, 0.0156514200000000, -0.0138925300000000 ] - [ 0.0107473400000000, 0.0155199000000000, -0.0128328300000000 ] - [ 0.0639337800000000, 0.0724181400000000, -0.0404816000000000 ] - [ 0.0106307000000000, 0.0154788300000000, -0.0127764600000000 ] - [ -0.0110410700000000, 0.0152760500000000, 0.0129953200000000 ] - [ -0.0106631100000000, 0.0154667700000000, 0.0129396600000000 ] - [ -0.0111699400000000, 0.0161318100000000, 0.0131089400000000 ] - [ -0.0110180300000000, 0.0157320500000000, 0.0129914300000000 ] - [ 0.0109651200000000, 0.0156561200000000, 0.0129760000000000 ] - [ 0.0107606300000000, 0.0155652100000000, 0.0128459900000000 ] - [ 0.0104884800000000, 0.0146733700000000, 0.0123259000000000 ] - [ 0.0107413300000000, 0.0155275300000000, 0.0128106700000000 ] - [ -0.0106355500000000, -0.0153350500000000, -0.0128899100000000 ] - [ -0.0110217700000000, -0.0157850200000000, -0.0130041400000000 ] - [ -0.0105953400000000, -0.0153406300000000, -0.0125995000000000 ] - [ -0.0110444500000000, -0.0158510600000000, -0.0130158300000000 ] - [ -0.0110410700000000, -0.0152760500000000, 0.0129953200000000 ] - [ -0.0106631100000000, -0.0154667700000000, 0.0129396600000000 ] - [ -0.0111699400000000, -0.0161318100000000, 0.0131089400000000 ] - [ -0.0110180300000000, -0.0157320500000000, 0.0129914300000000 ] - [ 0.0639337800000000, -0.0724181400000000, -0.0404816000000000 ] - [ 0.0106307000000000, -0.0154788300000000, -0.0127764600000000 ] - [ 0.0119449000000000, -0.0156514200000000, -0.0138925300000000 ] - [ 0.0107473400000000, -0.0155199000000000, -0.0128328300000000 ] - [ -0.0106355500000000, 0.0153350500000000, -0.0128899100000000 ] - [ -0.0110217700000000, 0.0157850200000000, -0.0130041400000000 ] - [ -0.0105953400000000, 0.0153406300000000, -0.0125995000000000 ] - [ -0.0110444500000000, 0.0158510600000000, -0.0130158300000000 ] - [ 0.0225413400000000, 0.0000000000000000, 0.0129599600000000 ] - [ -0.0003632200000000, 0.0000000000000000, -0.0091290400000000 ] - [ -0.0004384900000000, 0.0000000000000000, -0.0098252000000000 ] - [ -0.0003857700000000, 0.0000000000000000, -0.0091674500000000 ] - [ -0.3104898700000000, 0.0000000000000000, 0.0301977600000000 ] - [ -0.0229988900000000, 0.0000000000000000, 0.0314468900000000 ] - [ -0.0271913200000000, 0.0000000000000000, 0.0331861000000000 ] - [ -0.0230958400000000, 0.0000000000000000, 0.0314754300000000 ] - [ 0.0242920900000000, 0.0003198200000000, 0.0305419100000000 ] - [ 0.0239907200000000, 0.0000231400000000, 0.0314209500000000 ] - [ 0.0242920900000000, -0.0003198200000000, 0.0305419100000000 ] - [ 0.0239907200000000, -0.0000231400000000, 0.0314209500000000 ] - [ -0.0234304600000000, 0.0000000000000000, -0.0311074700000000 ] - [ -0.0234382300000000, 0.0000000000000000, -0.0314952500000000 ] - [ -0.0232645500000000, 0.0000000000000000, -0.0313234500000000 ] - [ -0.0232605500000000, 0.0000000000000000, -0.0314530400000000 ] - [ 0.0237319000000000, 0.0006543100000000, -0.0319147200000000 ] - [ 0.0242645700000000, 0.0001615800000000, -0.0310249500000000 ] - [ 0.0237319000000000, -0.0006543100000000, -0.0319147200000000 ] - [ 0.0242645700000000, -0.0001615800000000, -0.0310249500000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0052415100000000, 0.0000000000000000, 0.0037692600000000 ] - [ 0.0060907900000000, 0.0000000000000000, -0.0011880500000000 ] - [ 0.0068991000000000, 0.0000000000000000, -0.0012529600000000 ] - [ 0.0061238100000000, 0.0000000000000000, -0.0011722300000000 ] - [ -0.0041281600000000, -0.0035507700000000, 0.0004198400000000 ] - [ -0.0066468700000000, -0.0000275600000000, 0.0012331300000000 ] - [ -0.0041281600000000, 0.0035507700000000, 0.0004198400000000 ] - [ -0.0066468700000000, 0.0000275600000000, 0.0012331300000000 ] - [ 0.0062894600000000, 0.0000000000000000, 0.0011804200000000 ] - [ 0.0060315300000000, 0.0000000000000000, 0.0011085700000000 ] - [ 0.0062746000000000, 0.0000000000000000, 0.0010995200000000 ] - [ 0.0062397300000000, 0.0000000000000000, 0.0012904400000000 ] - [ -0.0066286700000000, -0.0003017000000000, -0.0012288000000000 ] - [ -0.0068440300000000, 0.0002040800000000, -0.0010075000000000 ] - [ -0.0066286700000000, 0.0003017000000000, -0.0012288000000000 ] - [ -0.0068440300000000, -0.0002040800000000, -0.0010075000000000 ] - [ 0.0006404600000000, 0.0000000000000000, -0.0038296100000000 ] - [ -0.0017518300000000, 0.0000000000000000, -0.0029483400000000 ] - [ 0.0030785400000000, 0.0000000000000000, -0.0038348600000000 ] - [ 0.0026512900000000, 0.0000000000000000, -0.0036609900000000 ] - [ -0.0027261500000000, 0.0002383300000000, 0.0027596400000000 ] - [ -0.0032083000000000, -0.0000269600000000, 0.0036965600000000 ] - [ -0.0027261500000000, -0.0002383300000000, 0.0027596400000000 ] - [ -0.0032083000000000, 0.0000269600000000, 0.0036965600000000 ] - [ 0.0053293100000000, 0.0000000000000000, 0.0018093500000000 ] - [ 0.0025166000000000, 0.0000000000000000, 0.0036753400000000 ] - [ 0.0031566800000000, 0.0000000000000000, 0.0037359600000000 ] - [ 0.0026994500000000, 0.0000000000000000, 0.0036827000000000 ] - [ -0.0025410100000000, -0.0003162100000000, -0.0037053700000000 ] - [ -0.0031543400000000, -0.0000021500000000, -0.0037151200000000 ] - [ -0.0025410100000000, 0.0003162100000000, -0.0037053700000000 ] - [ -0.0031543400000000, 0.0000021500000000, -0.0037151200000000 ] - [ 0.0005257500000000, 0.0005880900000000, 0.0086877800000000 ] - [ 0.0007551800000000, -0.0002282800000000, 0.0092895000000000 ] - [ 0.0005257500000000, -0.0005880900000000, 0.0086877800000000 ] - [ 0.0007551800000000, 0.0002282800000000, 0.0092895000000000 ] - [ 0.0001801200000000, -0.0000737400000000, -0.0103496500000000 ] - [ 0.0003725200000000, 0.0000385100000000, -0.0091416400000000 ] - [ 0.0001801200000000, 0.0000737400000000, -0.0103496500000000 ] - [ 0.0003725200000000, -0.0000385100000000, -0.0091416400000000 ] - [ -0.0005261000000000, 0.0000000000000000, 0.0103186700000000 ] - [ -0.0003016800000000, 0.0000000000000000, 0.0089224400000000 ] - [ -0.0003969500000000, 0.0000000000000000, 0.0091291800000000 ] - [ -0.0002084100000000, 0.0000000000000000, 0.0089646300000000 ] - [ 0.0001220300000000, 0.0000000000000000, 0.0014561000000000 ] - [ -0.0009650500000000, 0.0000000000000000, 0.0024783800000000 ] - [ -0.0006294300000000, 0.0000000000000000, 0.0015446500000000 ] - [ -0.0003033500000000, 0.0000000000000000, 0.0014977900000000 ] - [ -0.1501436300000000, 0.0000000000000000, -0.0346968700000000 ] - [ 0.0000836000000000, 0.0000000000000000, -0.0014723500000000 ] - [ -0.0026945000000000, 0.0000000000000000, -0.0019976100000000 ] - [ -0.0000847000000000, 0.0000000000000000, -0.0014807900000000 ] - [ 0.0005393600000000, 0.0007027000000000, 0.0011131600000000 ] - [ 0.0013036000000000, 0.0000406600000000, 0.0016922300000000 ] - [ 0.0005393600000000, -0.0007027000000000, 0.0011131600000000 ] - [ 0.0013036000000000, -0.0000406600000000, 0.0016922300000000 ] - [ 0.0112639000000000, -0.0166566000000000, 0.0134883000000000 ] - [ 0.0110253700000000, -0.0158033300000000, 0.0130188800000000 ] - [ 0.0108024100000000, -0.0156746900000000, 0.0128543500000000 ] - [ 0.0110046300000000, -0.0157646000000000, 0.0129830700000000 ] - [ 0.0012408600000000, 0.0000753800000000, -0.0015100600000000 ] - [ 0.0012369100000000, 0.0000601500000000, -0.0016393700000000 ] - [ 0.0012408600000000, -0.0000753800000000, -0.0015100600000000 ] - [ 0.0012369100000000, -0.0000601500000000, -0.0016393700000000 ] - [ 0.0098188200000000, 0.0156711500000000, -0.0119370500000000 ] - [ 0.0110199300000000, 0.0158117300000000, -0.0129982000000000 ] - [ -0.0422461300000000, -0.0423885400000000, 0.0153938000000000 ] - [ 0.0111351900000000, 0.0158522700000000, -0.0130540000000000 ] - [ -0.0107252200000000, 0.0160507200000000, 0.0128345800000000 ] - [ -0.0111024200000000, 0.0158632400000000, 0.0128878700000000 ] - [ -0.0105979200000000, 0.0152016800000000, 0.0127220100000000 ] - [ -0.0107522400000000, 0.0156046400000000, 0.0128414500000000 ] - [ 0.0108024100000000, 0.0156746900000000, 0.0128543500000000 ] - [ 0.0110046300000000, 0.0157646000000000, 0.0129830700000000 ] - [ 0.0112639000000000, 0.0166566000000000, 0.0134883000000000 ] - [ 0.0110253700000000, 0.0158033300000000, 0.0130188800000000 ] - [ -0.0111322900000000, -0.0160070600000000, -0.0129506500000000 ] - [ -0.0107447400000000, -0.0155456300000000, -0.0128262500000000 ] - [ -0.0111676400000000, -0.0159850900000000, -0.0132269400000000 ] - [ -0.0107221900000000, -0.0154801200000000, -0.0128146800000000 ] - [ -0.0107252200000000, -0.0160507200000000, 0.0128345800000000 ] - [ -0.0111024200000000, -0.0158632400000000, 0.0128878700000000 ] - [ -0.0105979200000000, -0.0152016800000000, 0.0127220100000000 ] - [ -0.0107522400000000, -0.0156046400000000, 0.0128414500000000 ] - [ -0.0422461300000000, 0.0423885400000000, 0.0153938000000000 ] - [ 0.0111351900000000, -0.0158522700000000, -0.0130540000000000 ] - [ 0.0098188200000000, -0.0156711500000000, -0.0119370500000000 ] - [ 0.0110199300000000, -0.0158117300000000, -0.0129982000000000 ] - [ -0.0111322900000000, 0.0160070600000000, -0.0129506500000000 ] - [ -0.0107447400000000, 0.0155456300000000, -0.0128262500000000 ] - [ -0.0111676400000000, 0.0159850900000000, -0.0132269400000000 ] - [ -0.0107221900000000, 0.0154801200000000, -0.0128146800000000 ] - [ -0.0228003300000000, 0.0000000000000000, -0.0307714200000000 ] - [ -0.0002114800000000, 0.0000000000000000, -0.0089627300000000 ] - [ -0.0001388500000000, 0.0000000000000000, -0.0082736300000000 ] - [ -0.0001893700000000, 0.0000000000000000, -0.0089243000000000 ] - [ 0.2562598500000000, 0.0000000000000000, 0.0288928200000000 ] - [ -0.0241026700000000, 0.0000000000000000, 0.0314401900000000 ] - [ -0.0199192600000000, 0.0000000000000000, 0.0296891900000000 ] - [ -0.0240054700000000, 0.0000000000000000, 0.0314119600000000 ] - [ 0.0228386900000000, -0.0003294300000000, 0.0323449000000000 ] - [ 0.0231126400000000, -0.0000230800000000, 0.0314680300000000 ] - [ 0.0228386900000000, 0.0003294300000000, 0.0323449000000000 ] - [ 0.0231126400000000, 0.0000230800000000, 0.0314680300000000 ] - [ -0.0236576100000000, 0.0000000000000000, -0.0317705400000000 ] - [ -0.0236647500000000, 0.0000000000000000, -0.0313942400000000 ] - [ -0.0238386600000000, 0.0000000000000000, -0.0315649400000000 ] - [ -0.0238349600000000, 0.0000000000000000, -0.0314364200000000 ] - [ 0.0233740700000000, -0.0006513000000000, -0.0309748500000000 ] - [ 0.0228387300000000, -0.0001627000000000, -0.0318812900000000 ] - [ 0.0233740700000000, 0.0006513000000000, -0.0309748500000000 ] - [ 0.0228387300000000, 0.0001627000000000, -0.0318812900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0063559900000000, -0.0004795200000000, -0.0011852800000000 ] - [ 0.0063578500000000, -0.0001998500000000, -0.0011883600000000 ] - [ 0.0063593800000000, 0.0001472400000000, -0.0011901200000000 ] - [ 0.0063574300000000, 0.0001933000000000, -0.0011879800000000 ] - [ -0.0033503400000000, 0.0020472900000000, 0.0019778000000000 ] - [ -0.0065010300000000, -0.0000022400000000, 0.0012838000000000 ] - [ -0.0093297500000000, 0.0020133000000000, 0.0004113500000000 ] - [ -0.0062136600000000, -0.0000015500000000, 0.0010926300000000 ] - [ 0.0063578300000000, 0.0002163500000000, 0.0011927100000000 ] - [ 0.0063571700000000, -0.0000486700000000, 0.0011874400000000 ] - [ 0.0063560500000000, 0.0002549600000000, 0.0011866400000000 ] - [ 0.0063578300000000, 0.0000395100000000, 0.0011880500000000 ] - [ -0.0063705800000000, -0.0000227000000000, -0.0011685700000000 ] - [ -0.0071560100000000, 0.0011731600000000, -0.0001916100000000 ] - [ -0.0063438800000000, -0.0000207700000000, -0.0012063000000000 ] - [ -0.0055619500000000, 0.0011795700000000, -0.0021843600000000 ] - [ 0.0028915900000000, 0.0002366800000000, -0.0036859300000000 ] - [ 0.0028860700000000, -0.0034932500000000, -0.0036899500000000 ] - [ 0.0028977300000000, 0.0000477300000000, -0.0036892300000000 ] - [ 0.0028918100000000, 0.0002980900000000, -0.0036895200000000 ] - [ -0.0032252300000000, 0.0013040800000000, 0.0010675700000000 ] - [ -0.0029349200000000, -0.0000011700000000, 0.0036911000000000 ] - [ -0.0025750000000000, 0.0012801400000000, 0.0062806900000000 ] - [ -0.0028548300000000, -0.0000007200000000, 0.0036871400000000 ] - [ 0.0029000400000000, -0.0016075100000000, 0.0036894400000000 ] - [ 0.0028961600000000, -0.0000920000000000, 0.0036891900000000 ] - [ 0.0028960800000000, 0.0003222700000000, 0.0036924000000000 ] - [ 0.0028958400000000, 0.0000386900000000, 0.0036892900000000 ] - [ -0.0027866200000000, -0.0000354100000000, -0.0037478200000000 ] - [ -0.0029831900000000, 0.0000171700000000, -0.0037756400000000 ] - [ -0.0030046200000000, -0.0000335900000000, -0.0036310200000000 ] - [ -0.0028088500000000, 0.0000189300000000, -0.0036031200000000 ] - [ 0.0002643100000000, 0.0000745900000000, 0.0086935000000000 ] - [ 0.0006981800000000, -0.0002843100000000, 0.0107187300000000 ] - [ 0.0003081300000000, 0.0000742200000000, 0.0093961700000000 ] - [ -0.0001170000000000, -0.0002811200000000, 0.0073732300000000 ] - [ 0.0003894600000000, -0.0001730600000000, -0.0106365100000000 ] - [ 0.0002963300000000, -0.0000053400000000, -0.0090579400000000 ] - [ 0.0001852300000000, -0.0001676600000000, -0.0074693200000000 ] - [ 0.0002784900000000, -0.0000056200000000, -0.0090346400000000 ] - [ -0.0002881500000000, -0.0001399500000000, 0.0090482000000000 ] - [ -0.0002886500000000, -0.0000732200000000, 0.0090482200000000 ] - [ -0.0002876100000000, -0.0000503400000000, 0.0090450000000000 ] - [ -0.0002873800000000, -0.0000559600000000, 0.0090461200000000 ] - [ -0.0006742800000000, -0.0000156300000000, 0.0015572300000000 ] - [ -0.0006688800000000, 0.0010415500000000, 0.0015477100000000 ] - [ -0.0006762400000000, -0.0000125200000000, 0.0015571100000000 ] - [ -0.0006696800000000, -0.0001130900000000, 0.0015557700000000 ] - [ -0.0009182800000000, 0.0193818200000000, -0.0015198100000000 ] - [ -0.0006772400000000, 0.0000743900000000, -0.0015572800000000 ] - [ -0.0006835000000000, -0.0001812600000000, -0.0015599900000000 ] - [ -0.0006762000000000, -0.0000511800000000, -0.0015568600000000 ] - [ -0.0001705800000000, -0.0000696100000000, 0.0015926300000000 ] - [ 0.0010756100000000, 0.0001243400000000, 0.0016714700000000 ] - [ 0.0015046500000000, -0.0000695600000000, 0.0015254500000000 ] - [ 0.0002711300000000, 0.0001243300000000, 0.0014412000000000 ] - [ 0.0116778700000000, -0.0161662900000000, 0.0137649700000000 ] - [ 0.0107934400000000, -0.0159506700000000, 0.0130736600000000 ] - [ 0.0110321100000000, -0.0158783300000000, 0.0130565700000000 ] - [ 0.0109334700000000, -0.0160082400000000, 0.0129941300000000 ] - [ 0.0010313300000000, -0.0001269400000000, -0.0014460300000000 ] - [ 0.0006948200000000, 0.0000037600000000, -0.0015545400000000 ] - [ 0.0003210100000000, -0.0001277800000000, -0.0016678300000000 ] - [ 0.0006525400000000, 0.0000034700000000, -0.0015583700000000 ] - [ 0.0101664300000000, 0.0135298000000000, -0.0124199400000000 ] - [ 0.0108553600000000, 0.0156057600000000, -0.0128958900000000 ] - [ 0.0668842800000000, 0.1297931400000000, -0.0623438400000000 ] - [ 0.0109150800000000, 0.0157313500000000, -0.0129397900000000 ] - [ -0.0109542600000000, 0.0157959800000000, 0.0129793400000000 ] - [ -0.0116451200000000, 0.0166131100000000, 0.0131259200000000 ] - [ -0.0107821100000000, 0.0155357700000000, 0.0128888500000000 ] - [ -0.0108920300000000, 0.0155691900000000, 0.0128196400000000 ] - [ 0.0107332800000000, 0.0154516700000000, 0.0127725600000000 ] - [ 0.0108336400000000, 0.0153254100000000, 0.0128369200000000 ] - [ 0.0100872700000000, 0.0151759700000000, 0.0120578800000000 ] - [ 0.0109749800000000, 0.0153753400000000, 0.0127559200000000 ] - [ -0.0103742700000000, -0.0147748700000000, -0.0126499700000000 ] - [ -0.0108916500000000, -0.0156664000000000, -0.0129281500000000 ] - [ -0.0111696800000000, -0.0161768800000000, -0.0132522100000000 ] - [ -0.0108690600000000, -0.0156512100000000, -0.0129025100000000 ] - [ -0.0108146000000000, -0.0155386900000000, 0.0128525000000000 ] - [ -0.0101201500000000, -0.0147144300000000, 0.0127131600000000 ] - [ -0.0109858900000000, -0.0157944800000000, 0.0129412900000000 ] - [ -0.0108684300000000, -0.0157541300000000, 0.0130078500000000 ] - [ -0.0479796600000000, 0.1023554500000000, 0.0389979200000000 ] - [ 0.0108535300000000, -0.0156020600000000, -0.0128913300000000 ] - [ 0.0115722900000000, -0.0177181100000000, -0.0133867400000000 ] - [ 0.0109118500000000, -0.0157264200000000, -0.0129345500000000 ] - [ -0.0113947900000000, 0.0165478300000000, -0.0131668100000000 ] - [ -0.0108762200000000, 0.0156656000000000, -0.0129023100000000 ] - [ -0.0105944500000000, 0.0151457300000000, -0.0125726400000000 ] - [ -0.0108973400000000, 0.0156788800000000, -0.0129269300000000 ] - [ -0.0003527700000000, 0.0190367900000000, -0.0087958400000000 ] - [ -0.0002875500000000, 0.0000443300000000, -0.0090445500000000 ] - [ -0.0002839100000000, -0.0002024600000000, -0.0090331900000000 ] - [ -0.0002875200000000, -0.0000397500000000, -0.0090448800000000 ] - [ -0.0203794500000000, -0.2765897500000000, 0.0286622800000000 ] - [ -0.0235497800000000, -0.0000875800000000, 0.0314433900000000 ] - [ -0.0235214100000000, 0.0045863700000000, 0.0314148100000000 ] - [ -0.0235503800000000, 0.0000508800000000, 0.0314431000000000 ] - [ 0.0238712800000000, -0.0003787700000000, 0.0331064800000000 ] - [ 0.0235748600000000, -0.0000301700000000, 0.0314797600000000 ] - [ 0.0232216200000000, -0.0003790800000000, 0.0297831900000000 ] - [ 0.0235285900000000, -0.0000288200000000, 0.0314088500000000 ] - [ -0.0235464700000000, 0.0019545600000000, -0.0314373600000000 ] - [ -0.0235534300000000, 0.0019542700000000, -0.0314421900000000 ] - [ -0.0235501600000000, 0.0003713000000000, -0.0314431400000000 ] - [ -0.0235558700000000, 0.0003715000000000, -0.0314438400000000 ] - [ 0.0242083500000000, 0.0000854000000000, -0.0310233200000000 ] - [ 0.0237091800000000, -0.0011325900000000, -0.0330610500000000 ] - [ 0.0229027700000000, 0.0000868500000000, -0.0318613000000000 ] - [ 0.0233849400000000, -0.0011359200000000, -0.0298277200000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0015395100000000, 0.0000000000000000, -0.0008007300000000 ] - [ 0.0064420500000000, 0.0000000000000000, -0.0011798900000000 ] - [ 0.0064799300000000, 0.0000000000000000, -0.0013916800000000 ] - [ 0.0064165100000000, 0.0000000000000000, -0.0011618200000000 ] - [ -0.0053498300000000, 0.0009990900000000, 0.0015048300000000 ] - [ -0.0063537700000000, 0.0000276400000000, 0.0011820500000000 ] - [ -0.0053498300000000, -0.0009990900000000, 0.0015048300000000 ] - [ -0.0063537700000000, -0.0000276400000000, 0.0011820500000000 ] - [ 0.0073234400000000, 0.0000000000000000, 0.0035638200000000 ] - [ 0.0063390600000000, 0.0000000000000000, 0.0011662900000000 ] - [ 0.0063270500000000, 0.0000000000000000, 0.0010460600000000 ] - [ 0.0063628100000000, 0.0000000000000000, 0.0011853400000000 ] - [ -0.0063578500000000, -0.0000119500000000, -0.0011593600000000 ] - [ -0.0065049600000000, 0.0002666400000000, -0.0007283300000000 ] - [ -0.0063578500000000, 0.0000119500000000, -0.0011593600000000 ] - [ -0.0065049600000000, -0.0002666400000000, -0.0007283300000000 ] - [ 0.0038191900000000, 0.0000000000000000, -0.0032470500000000 ] - [ 0.0015271300000000, 0.0000000000000000, -0.0042366900000000 ] - [ 0.0030231600000000, 0.0000000000000000, -0.0036813300000000 ] - [ 0.0026595000000000, 0.0000000000000000, -0.0037405500000000 ] - [ -0.0020947900000000, -0.0029247500000000, 0.0018836400000000 ] - [ -0.0028796100000000, 0.0000065700000000, 0.0036794400000000 ] - [ -0.0020947900000000, 0.0029247500000000, 0.0018836400000000 ] - [ -0.0028796100000000, -0.0000065700000000, 0.0036794400000000 ] - [ 0.0039827700000000, 0.0000000000000000, 0.0078724200000000 ] - [ 0.0028624600000000, 0.0000000000000000, 0.0037099200000000 ] - [ 0.0028847600000000, 0.0000000000000000, 0.0039896000000000 ] - [ 0.0028986600000000, 0.0000000000000000, 0.0036969400000000 ] - [ -0.0030556900000000, -0.0000670300000000, -0.0036821800000000 ] - [ -0.0027944400000000, -0.0000099000000000, -0.0036378700000000 ] - [ -0.0030556900000000, 0.0000670300000000, -0.0036821800000000 ] - [ -0.0027944400000000, 0.0000099000000000, -0.0036378700000000 ] - [ 0.0001887700000000, -0.0001473300000000, 0.0094518500000000 ] - [ 0.0006294700000000, -0.0001221200000000, 0.0108866300000000 ] - [ 0.0001887700000000, 0.0001473300000000, 0.0094518500000000 ] - [ 0.0006294700000000, 0.0001221200000000, 0.0108866300000000 ] - [ 0.0003601600000000, 0.0000240500000000, -0.0106271900000000 ] - [ 0.0002875300000000, 0.0000028000000000, -0.0090849900000000 ] - [ 0.0003601600000000, -0.0000240500000000, -0.0106271900000000 ] - [ 0.0002875300000000, -0.0000028000000000, -0.0090849900000000 ] - [ -0.0002019900000000, 0.0000000000000000, 0.0087967400000000 ] - [ -0.0004402200000000, 0.0000000000000000, 0.0087297600000000 ] - [ -0.0002512200000000, 0.0000000000000000, 0.0088815000000000 ] - [ -0.0002865200000000, 0.0000000000000000, 0.0089270800000000 ] - [ -0.0005914300000000, 0.0000000000000000, 0.0014989800000000 ] - [ -0.0011029600000000, 0.0000000000000000, 0.0022063000000000 ] - [ -0.0006708600000000, 0.0000000000000000, 0.0015459000000000 ] - [ -0.0005927700000000, 0.0000000000000000, 0.0015009000000000 ] - [ 0.0322088500000000, 0.0000000000000000, 0.0260117400000000 ] - [ -0.0006271000000000, 0.0000000000000000, -0.0015366700000000 ] - [ -0.0012886700000000, 0.0000000000000000, -0.0017042200000000 ] - [ -0.0007050200000000, 0.0000000000000000, -0.0015414600000000 ] - [ 0.0012866900000000, -0.0000536300000000, 0.0019257300000000 ] - [ 0.0005364200000000, 0.0001423400000000, 0.0016365400000000 ] - [ 0.0012866900000000, 0.0000536300000000, 0.0019257300000000 ] - [ 0.0005364200000000, -0.0001423400000000, 0.0016365400000000 ] - [ 0.0109416000000000, -0.0155657600000000, 0.0130389200000000 ] - [ 0.0109422800000000, -0.0157093200000000, 0.0129394300000000 ] - [ 0.0108543900000000, -0.0156104600000000, 0.0128491200000000 ] - [ 0.0108743200000000, -0.0156981500000000, 0.0129274000000000 ] - [ 0.0005060800000000, -0.0000611500000000, -0.0016406000000000 ] - [ 0.0006610500000000, 0.0000011000000000, -0.0015456500000000 ] - [ 0.0005060800000000, 0.0000611500000000, -0.0016406000000000 ] - [ 0.0006610500000000, -0.0000011000000000, -0.0015456500000000 ] - [ 0.0099072000000000, 0.0156909800000000, -0.0122097700000000 ] - [ 0.0108667800000000, 0.0156447100000000, -0.0129048700000000 ] - [ -0.0170476100000000, -0.0333780200000000, 0.0309160500000000 ] - [ 0.0108346800000000, 0.0156698000000000, -0.0129116100000000 ] - [ -0.0108997900000000, 0.0154222700000000, 0.0129266300000000 ] - [ -0.0114971500000000, 0.0166813600000000, 0.0135483800000000 ] - [ -0.0108296700000000, 0.0156484500000000, 0.0129171600000000 ] - [ -0.0106518200000000, 0.0153410900000000, 0.0127009400000000 ] - [ 0.0108543900000000, 0.0156104600000000, 0.0128491200000000 ] - [ 0.0108743200000000, 0.0156981500000000, 0.0129274000000000 ] - [ 0.0109416000000000, 0.0155657600000000, 0.0130389200000000 ] - [ 0.0109422800000000, 0.0157093200000000, 0.0129394300000000 ] - [ -0.0119018200000000, -0.0170551600000000, -0.0137903300000000 ] - [ -0.0109128700000000, -0.0156864000000000, -0.0129416600000000 ] - [ -0.0106340600000000, -0.0152239500000000, -0.0127566500000000 ] - [ -0.0108903000000000, -0.0156714200000000, -0.0129203700000000 ] - [ -0.0108997900000000, -0.0154222700000000, 0.0129266300000000 ] - [ -0.0114971500000000, -0.0166813600000000, 0.0135483800000000 ] - [ -0.0108296700000000, -0.0156484500000000, 0.0129171600000000 ] - [ -0.0106518200000000, -0.0153410900000000, 0.0127009400000000 ] - [ -0.0170476100000000, 0.0333780200000000, 0.0309160500000000 ] - [ 0.0108346800000000, -0.0156698000000000, -0.0129116100000000 ] - [ 0.0099072000000000, -0.0156909800000000, -0.0122097700000000 ] - [ 0.0108667800000000, -0.0156447100000000, -0.0129048700000000 ] - [ -0.0119018200000000, 0.0170551600000000, -0.0137903300000000 ] - [ -0.0109128700000000, 0.0156864000000000, -0.0129416600000000 ] - [ -0.0106340600000000, 0.0152239500000000, -0.0127566500000000 ] - [ -0.0108903000000000, 0.0156714200000000, -0.0129203700000000 ] - [ 0.0212550000000000, 0.0000000000000000, 0.1509003900000000 ] - [ -0.0003002000000000, 0.0000000000000000, -0.0089765300000000 ] - [ 0.0001420400000000, 0.0000000000000000, -0.0072233600000000 ] - [ -0.0002931300000000, 0.0000000000000000, -0.0090060000000000 ] - [ -0.0218551000000000, 0.0000000000000000, -0.2495609700000000 ] - [ -0.0235482100000000, 0.0000000000000000, 0.0313730100000000 ] - [ -0.0218000400000000, 0.0000000000000000, 0.0280742200000000 ] - [ -0.0235191400000000, 0.0000000000000000, 0.0313852500000000 ] - [ 0.0244402900000000, -0.0016503300000000, 0.0327661600000000 ] - [ 0.0235754300000000, -0.0000349400000000, 0.0314796600000000 ] - [ 0.0244402900000000, 0.0016503300000000, 0.0327661600000000 ] - [ 0.0235754300000000, 0.0000349400000000, 0.0314796600000000 ] - [ -0.0235006700000000, 0.0000000000000000, -0.0310442900000000 ] - [ -0.0238932900000000, 0.0000000000000000, -0.0310405900000000 ] - [ -0.0235427200000000, 0.0000000000000000, -0.0313699100000000 ] - [ -0.0236725400000000, 0.0000000000000000, -0.0313689800000000 ] - [ 0.0230852100000000, 0.0004170000000000, -0.0317140100000000 ] - [ 0.0239726300000000, -0.0016073300000000, -0.0330298300000000 ] - [ 0.0230852100000000, -0.0004170000000000, -0.0317140100000000 ] - [ 0.0239726300000000, 0.0016073300000000, -0.0330298300000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0112356200000000, 0.0000000000000000, -0.0015944300000000 ] - [ 0.0062731300000000, 0.0000000000000000, -0.0011946900000000 ] - [ 0.0062343100000000, 0.0000000000000000, -0.0009803200000000 ] - [ 0.0062995800000000, 0.0000000000000000, -0.0012133400000000 ] - [ -0.0073645700000000, -0.0009997300000000, 0.0008649200000000 ] - [ -0.0063619400000000, -0.0000273800000000, 0.0011928700000000 ] - [ -0.0073645700000000, 0.0009997300000000, 0.0008649200000000 ] - [ -0.0063619400000000, 0.0000273800000000, 0.0011928700000000 ] - [ 0.0053752400000000, 0.0000000000000000, -0.0012049100000000 ] - [ 0.0063768500000000, 0.0000000000000000, 0.0012114300000000 ] - [ 0.0063865700000000, 0.0000000000000000, 0.0013347300000000 ] - [ 0.0063525600000000, 0.0000000000000000, 0.0011918400000000 ] - [ -0.0063568900000000, 0.0000127300000000, -0.0012174800000000 ] - [ -0.0062190900000000, -0.0002588500000000, -0.0016542700000000 ] - [ -0.0063568900000000, -0.0000127300000000, -0.0012174800000000 ] - [ -0.0062190900000000, 0.0002588500000000, -0.0016542700000000 ] - [ 0.0019564000000000, 0.0000000000000000, -0.0041358300000000 ] - [ 0.0042663300000000, 0.0000000000000000, -0.0031431600000000 ] - [ 0.0027664300000000, 0.0000000000000000, -0.0036981500000000 ] - [ 0.0031351900000000, 0.0000000000000000, -0.0036391800000000 ] - [ -0.0037056300000000, 0.0029667800000000, 0.0054897500000000 ] - [ -0.0029112900000000, -0.0000066900000000, 0.0037005100000000 ] - [ -0.0037056300000000, -0.0029667800000000, 0.0054897500000000 ] - [ -0.0029112900000000, 0.0000066900000000, 0.0037005100000000 ] - [ 0.0018191400000000, 0.0000000000000000, -0.0004469200000000 ] - [ 0.0029284900000000, 0.0000000000000000, 0.0036689800000000 ] - [ 0.0029068500000000, 0.0000000000000000, 0.0033839700000000 ] - [ 0.0028928600000000, 0.0000000000000000, 0.0036820600000000 ] - [ -0.0027333400000000, 0.0000685500000000, -0.0036951800000000 ] - [ -0.0029996600000000, 0.0000109000000000, -0.0037394700000000 ] - [ -0.0027333400000000, -0.0000685500000000, -0.0036951800000000 ] - [ -0.0029996600000000, -0.0000109000000000, -0.0037394700000000 ] - [ 0.0003875900000000, 0.0001514100000000, 0.0086345200000000 ] - [ -0.0000560100000000, 0.0001216400000000, 0.0071909900000000 ] - [ 0.0003875900000000, -0.0001514100000000, 0.0086345200000000 ] - [ -0.0000560100000000, -0.0001216400000000, 0.0071909900000000 ] - [ 0.0002099400000000, -0.0000310300000000, -0.0074845400000000 ] - [ 0.0002877600000000, -0.0000031100000000, -0.0090079800000000 ] - [ 0.0002099400000000, 0.0000310300000000, -0.0074845400000000 ] - [ 0.0002877600000000, 0.0000031100000000, -0.0090079800000000 ] - [ -0.0003724100000000, 0.0000000000000000, 0.0092969800000000 ] - [ -0.0001338500000000, 0.0000000000000000, 0.0093599600000000 ] - [ -0.0003253500000000, 0.0000000000000000, 0.0092133400000000 ] - [ -0.0002883600000000, 0.0000000000000000, 0.0091643100000000 ] - [ -0.0007635900000000, 0.0000000000000000, 0.0016173400000000 ] - [ -0.0002317200000000, 0.0000000000000000, 0.0009042300000000 ] - [ -0.0006795200000000, 0.0000000000000000, 0.0015683600000000 ] - [ -0.0007559300000000, 0.0000000000000000, 0.0016145700000000 ] - [ -0.0333226600000000, 0.0000000000000000, -0.0295382100000000 ] - [ -0.0007240900000000, 0.0000000000000000, -0.0015761700000000 ] - [ -0.0000500700000000, 0.0000000000000000, -0.0014028600000000 ] - [ -0.0006469200000000, 0.0000000000000000, -0.0015715900000000 ] - [ 0.0000500500000000, 0.0000480600000000, 0.0011842100000000 ] - [ 0.0008074600000000, -0.0001437300000000, 0.0014752000000000 ] - [ 0.0000500500000000, -0.0000480600000000, 0.0011842100000000 ] - [ 0.0008074600000000, 0.0001437300000000, 0.0014752000000000 ] - [ 0.0108178500000000, -0.0157588400000000, 0.0127911800000000 ] - [ 0.0108291600000000, -0.0156270100000000, 0.0128947200000000 ] - [ 0.0109110900000000, -0.0157199000000000, 0.0129817700000000 ] - [ 0.0108925900000000, -0.0156322100000000, 0.0129034400000000 ] - [ 0.0008543500000000, 0.0000598100000000, -0.0014743800000000 ] - [ 0.0006864700000000, -0.0000014100000000, -0.0015673400000000 ] - [ 0.0008543500000000, -0.0000598100000000, -0.0014743800000000 ] - [ 0.0006864700000000, 0.0000014100000000, -0.0015673400000000 ] - [ 0.0118607100000000, 0.0156369500000000, -0.0136187300000000 ] - [ 0.0108996300000000, 0.0156860600000000, -0.0129251400000000 ] - [ 0.0382877700000000, 0.0638468500000000, -0.0569467400000000 ] - [ 0.0109334800000000, 0.0156622600000000, -0.0129190300000000 ] - [ -0.0108677500000000, 0.0159111500000000, 0.0129036100000000 ] - [ -0.0102424900000000, 0.0146295100000000, 0.0122797000000000 ] - [ -0.0109383000000000, 0.0156829900000000, 0.0129137400000000 ] - [ -0.0111130200000000, 0.0159883800000000, 0.0131292300000000 ] - [ 0.0109110900000000, 0.0157199000000000, 0.0129817700000000 ] - [ 0.0108925900000000, 0.0156322100000000, 0.0129034400000000 ] - [ 0.0108178500000000, 0.0157588400000000, 0.0127911800000000 ] - [ 0.0108291600000000, 0.0156270100000000, 0.0128947200000000 ] - [ -0.0098665500000000, -0.0142444500000000, -0.0120089700000000 ] - [ -0.0108534700000000, -0.0156439000000000, -0.0128882500000000 ] - [ -0.0111357200000000, -0.0161138300000000, -0.0130783400000000 ] - [ -0.0108765500000000, -0.0156598000000000, -0.0129099000000000 ] - [ -0.0108677500000000, -0.0159111500000000, 0.0129036100000000 ] - [ -0.0102424900000000, -0.0146295100000000, 0.0122797000000000 ] - [ -0.0109383000000000, -0.0156829900000000, 0.0129137400000000 ] - [ -0.0111130200000000, -0.0159883800000000, 0.0131292300000000 ] - [ 0.0382877700000000, -0.0638468500000000, -0.0569467400000000 ] - [ 0.0109334800000000, -0.0156622600000000, -0.0129190300000000 ] - [ 0.0118607100000000, -0.0156369500000000, -0.0136187300000000 ] - [ 0.0108996300000000, -0.0156860600000000, -0.0129251400000000 ] - [ -0.0098665500000000, 0.0142444500000000, -0.0120089700000000 ] - [ -0.0108534700000000, 0.0156439000000000, -0.0128882500000000 ] - [ -0.0111357200000000, 0.0161138300000000, -0.0130783400000000 ] - [ -0.0108765500000000, 0.0156598000000000, -0.0129099000000000 ] - [ -0.0230547500000000, 0.0000000000000000, -0.1769192800000000 ] - [ -0.0002750400000000, 0.0000000000000000, -0.0091141100000000 ] - [ -0.0007258000000000, 0.0000000000000000, -0.0108952100000000 ] - [ -0.0002822500000000, 0.0000000000000000, -0.0090862800000000 ] - [ -0.0231602200000000, 0.0000000000000000, 0.3211698300000000 ] - [ -0.0235546300000000, 0.0000000000000000, 0.0315158700000000 ] - [ -0.0252968500000000, 0.0000000000000000, 0.0348296500000000 ] - [ -0.0235816700000000, 0.0000000000000000, 0.0315034800000000 ] - [ 0.0226372100000000, 0.0016726400000000, 0.0301285500000000 ] - [ 0.0235274400000000, 0.0000353600000000, 0.0314079500000000 ] - [ 0.0226372100000000, -0.0016726400000000, 0.0301285500000000 ] - [ 0.0235274400000000, -0.0000353600000000, 0.0314079500000000 ] - [ -0.0236004800000000, 0.0000000000000000, -0.0318485300000000 ] - [ -0.0232290500000000, 0.0000000000000000, -0.0318433000000000 ] - [ -0.0235580000000000, 0.0000000000000000, -0.0315164000000000 ] - [ -0.0234301100000000, 0.0000000000000000, -0.0315164200000000 ] - [ 0.0240240700000000, -0.0004208600000000, -0.0311661100000000 ] - [ 0.0231165600000000, 0.0016259000000000, -0.0298408200000000 ] - [ 0.0240240700000000, 0.0004208600000000, -0.0311661100000000 ] - [ 0.0231165600000000, -0.0016259000000000, -0.0298408200000000 ]