# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2b365cf6-2497-420b-b996-6a94c0e83233/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 NaTeF5 / Pnma (62) / materials id 29355](https://mdr.nims.go.jp/datasets/a9e57257-548a-4294-9967-a4067de5cb11) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.305595110000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.903246100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.182789910000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.264501670000000, 0.250000000000000, 0.648145160000000 ] mass: 127.600000 - symbol: Te # 2 coordinates: [ 0.735498330000000, 0.750000000000000, 0.351854840000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.235498330000000, 0.750000000000000, 0.148145160000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.764501670000000, 0.250000000000000, 0.851854840000000 ] mass: 127.600000 - symbol: F # 5 coordinates: [ 0.306550600000000, 0.250000000000000, 0.388539660000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.693449400000000, 0.750000000000000, 0.611460340000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.193449400000000, 0.750000000000000, 0.888539660000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.806550600000000, 0.250000000000000, 0.111460340000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.399964930000000, 0.016321530000000, 0.644443440000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.600035070000000, 0.516321530000000, 0.355556560000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.100035070000000, 0.983678470000000, 0.144443440000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.899964930000000, 0.483678470000000, 0.855556560000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.600035070000000, 0.983678470000000, 0.355556560000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.399964930000000, 0.483678470000000, 0.644443440000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.899964930000000, 0.016321530000000, 0.855556560000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.100035070000000, 0.516321530000000, 0.144443440000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.135409610000000, 0.023238200000000, 0.549099670000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.864590390000000, 0.523238200000000, 0.450900330000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.364590390000000, 0.976761800000000, 0.049099670000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.635409610000000, 0.476761800000000, 0.950900330000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.864590390000000, 0.976761800000000, 0.450900330000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.135409610000000, 0.476761800000000, 0.549099670000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.635409610000000, 0.023238200000000, 0.950900330000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.364590390000000, 0.523238200000000, 0.049099670000000 ] mass: 18.998403 - symbol: Na # 25 coordinates: [ 0.997816150000000, 0.250000000000000, 0.318750670000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.002183850000000, 0.750000000000000, 0.681249330000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.502183850000000, 0.750000000000000, 0.818750670000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.497816150000000, 0.250000000000000, 0.181249330000000 ] mass: 22.989769 reciprocal_lattice: # without 2pi - [ 0.097034667995995, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.169398324762371, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.139221669090973 ] # c*unit_cell: lattice: - [ 10.305595110000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.903246100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.182789910000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.264501670000000, 0.250000000000000, 0.648145160000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.735498330000000, 0.750000000000000, 0.351854840000000 ] mass: 127.600000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.235498330000000, 0.750000000000000, 0.148145160000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.764501670000000, 0.250000000000000, 0.851854840000000 ] mass: 127.600000 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.306550600000000, 0.250000000000000, 0.388539660000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.693449400000000, 0.750000000000000, 0.611460340000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.193449400000000, 0.750000000000000, 0.888539660000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.806550600000000, 0.250000000000000, 0.111460340000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.399964930000000, 0.016321530000000, 0.644443440000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.600035070000000, 0.516321530000000, 0.355556560000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.100035070000000, 0.983678470000000, 0.144443440000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.899964930000000, 0.483678470000000, 0.855556560000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.600035070000000, 0.983678470000000, 0.355556560000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.399964930000000, 0.483678470000000, 0.644443440000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.899964930000000, 0.016321530000000, 0.855556560000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.100035070000000, 0.516321530000000, 0.144443440000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.135409610000000, 0.023238200000000, 0.549099670000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.864590390000000, 0.523238200000000, 0.450900330000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.364590390000000, 0.976761800000000, 0.049099670000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.635409610000000, 0.476761800000000, 0.950900330000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.864590390000000, 0.976761800000000, 0.450900330000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.135409610000000, 0.476761800000000, 0.549099670000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.635409610000000, 0.023238200000000, 0.950900330000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.364590390000000, 0.523238200000000, 0.049099670000000 ] mass: 18.998403 reduced_to: 24 - symbol: Na # 25 coordinates: [ 0.997816150000000, 0.250000000000000, 0.318750670000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.002183850000000, 0.750000000000000, 0.681249330000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 27 coordinates: [ 0.502183850000000, 0.750000000000000, 0.818750670000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.497816150000000, 0.250000000000000, 0.181249330000000 ] mass: 22.989769 reduced_to: 28supercell: lattice: - [ 10.305595110000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.806492199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.365579820000001 ] # c points: - symbol: Te # 1 coordinates: [ 0.264501670000000, 0.125000000000000, 0.324072580000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.264501670000000, 0.625000000000000, 0.324072580000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.264501670000000, 0.125000000000000, 0.824072580000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.264501670000000, 0.625000000000000, 0.824072580000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 5 coordinates: [ 0.735498330000000, 0.375000000000000, 0.175927420000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.735498330000000, 0.875000000000000, 0.175927420000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 7 coordinates: [ 0.735498330000000, 0.375000000000000, 0.675927420000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.735498330000000, 0.875000000000000, 0.675927420000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 9 coordinates: [ 0.235498330000000, 0.375000000000000, 0.074072580000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.235498330000000, 0.875000000000000, 0.074072580000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 11 coordinates: [ 0.235498330000000, 0.375000000000000, 0.574072580000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 12 coordinates: [ 0.235498330000000, 0.875000000000000, 0.574072580000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 13 coordinates: [ 0.764501670000000, 0.125000000000000, 0.425927420000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.764501670000000, 0.625000000000000, 0.425927420000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.764501670000000, 0.125000000000000, 0.925927420000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 16 coordinates: [ 0.764501670000000, 0.625000000000000, 0.925927420000000 ] mass: 127.600000 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.306550600000000, 0.125000000000000, 0.194269830000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.306550600000000, 0.625000000000000, 0.194269830000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.306550600000000, 0.125000000000000, 0.694269830000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.306550600000000, 0.625000000000000, 0.694269830000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.693449400000000, 0.375000000000000, 0.305730170000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.693449400000000, 0.875000000000000, 0.305730170000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.693449400000000, 0.375000000000000, 0.805730170000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.693449400000000, 0.875000000000000, 0.805730170000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.193449400000000, 0.375000000000000, 0.444269830000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.193449400000000, 0.875000000000000, 0.444269830000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.193449400000000, 0.375000000000000, 0.944269830000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.193449400000000, 0.875000000000000, 0.944269830000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.806550600000000, 0.125000000000000, 0.055730170000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.806550600000000, 0.625000000000000, 0.055730170000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.806550600000000, 0.125000000000000, 0.555730170000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.806550600000000, 0.625000000000000, 0.555730170000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.399964930000000, 0.008160765000000, 0.322221720000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.399964930000000, 0.508160765000000, 0.322221720000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.399964930000000, 0.008160765000000, 0.822221720000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.399964930000000, 0.508160765000000, 0.822221720000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.600035070000000, 0.258160765000000, 0.177778280000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.600035070000000, 0.758160765000000, 0.177778280000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.600035070000000, 0.258160765000000, 0.677778280000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.600035070000000, 0.758160765000000, 0.677778280000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.100035070000000, 0.491839235000000, 0.072221720000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.100035070000000, 0.991839235000000, 0.072221720000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.100035070000000, 0.491839235000000, 0.572221720000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.100035070000000, 0.991839235000000, 0.572221720000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.899964930000000, 0.241839235000000, 0.427778280000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.899964930000000, 0.741839235000000, 0.427778280000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.899964930000000, 0.241839235000000, 0.927778280000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.899964930000000, 0.741839235000000, 0.927778280000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.600035070000000, 0.491839235000000, 0.177778280000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.600035070000000, 0.991839235000000, 0.177778280000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.600035070000000, 0.491839235000000, 0.677778280000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.600035070000000, 0.991839235000000, 0.677778280000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.399964930000000, 0.241839235000000, 0.322221720000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.399964930000000, 0.741839235000000, 0.322221720000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.399964930000000, 0.241839235000000, 0.822221720000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.399964930000000, 0.741839235000000, 0.822221720000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.899964930000000, 0.008160765000000, 0.427778280000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.899964930000000, 0.508160765000000, 0.427778280000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.899964930000000, 0.008160765000000, 0.927778280000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.899964930000000, 0.508160765000000, 0.927778280000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.100035070000000, 0.258160765000000, 0.072221720000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.100035070000000, 0.758160765000000, 0.072221720000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.100035070000000, 0.258160765000000, 0.572221720000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.100035070000000, 0.758160765000000, 0.572221720000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.135409610000000, 0.011619100000000, 0.274549835000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.135409610000000, 0.511619100000000, 0.274549835000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.135409610000000, 0.011619100000000, 0.774549835000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.135409610000000, 0.511619100000000, 0.774549835000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.864590390000000, 0.261619100000000, 0.225450165000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.864590390000000, 0.761619100000000, 0.225450165000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.864590390000000, 0.261619100000000, 0.725450165000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.864590390000000, 0.761619100000000, 0.725450165000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 73 coordinates: [ 0.364590390000000, 0.488380900000000, 0.024549835000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.364590390000000, 0.988380900000000, 0.024549835000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.364590390000000, 0.488380900000000, 0.524549835000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.364590390000000, 0.988380900000000, 0.524549835000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.635409610000000, 0.238380900000000, 0.475450165000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.635409610000000, 0.738380900000000, 0.475450165000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.635409610000000, 0.238380900000000, 0.975450165000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.635409610000000, 0.738380900000000, 0.975450165000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 81 coordinates: [ 0.864590390000000, 0.488380900000000, 0.225450165000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.864590390000000, 0.988380900000000, 0.225450165000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.864590390000000, 0.488380900000000, 0.725450165000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.864590390000000, 0.988380900000000, 0.725450165000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.135409610000000, 0.238380900000000, 0.274549835000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.135409610000000, 0.738380900000000, 0.274549835000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.135409610000000, 0.238380900000000, 0.774549835000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.135409610000000, 0.738380900000000, 0.774549835000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.635409610000000, 0.011619100000000, 0.475450165000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.635409610000000, 0.511619100000000, 0.475450165000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.635409610000000, 0.011619100000000, 0.975450165000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.635409610000000, 0.511619100000000, 0.975450165000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.364590390000000, 0.261619100000000, 0.024549835000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 94 coordinates: [ 0.364590390000000, 0.761619100000000, 0.024549835000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 95 coordinates: [ 0.364590390000000, 0.261619100000000, 0.524549835000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.364590390000000, 0.761619100000000, 0.524549835000000 ] mass: 18.998403 reduced_to: 93 - symbol: Na # 97 coordinates: [ 0.997816150000000, 0.125000000000000, 0.159375335000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 98 coordinates: [ 0.997816150000000, 0.625000000000000, 0.159375335000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 99 coordinates: [ 0.997816150000000, 0.125000000000000, 0.659375335000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 100 coordinates: [ 0.997816150000000, 0.625000000000000, 0.659375335000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 101 coordinates: [ 0.002183850000000, 0.375000000000000, 0.340624665000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 102 coordinates: [ 0.002183850000000, 0.875000000000000, 0.340624665000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 103 coordinates: [ 0.002183850000000, 0.375000000000000, 0.840624665000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 104 coordinates: [ 0.002183850000000, 0.875000000000000, 0.840624665000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 105 coordinates: [ 0.502183850000000, 0.375000000000000, 0.409375335000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 106 coordinates: [ 0.502183850000000, 0.875000000000000, 0.409375335000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 107 coordinates: [ 0.502183850000000, 0.375000000000000, 0.909375335000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 108 coordinates: [ 0.502183850000000, 0.875000000000000, 0.909375335000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 109 coordinates: [ 0.497816150000000, 0.125000000000000, 0.090624665000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 110 coordinates: [ 0.497816150000000, 0.625000000000000, 0.090624665000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 111 coordinates: [ 0.497816150000000, 0.125000000000000, 0.590624665000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 112 coordinates: [ 0.497816150000000, 0.625000000000000, 0.590624665000000 ] mass: 22.989769 reduced_to: 109born_effective_charge:- # 1 (Te) - [ 3.865946270000000, 0.000000000000000, 0.297532570000000 ] - [ 0.000000000000000, 4.226699860000000, 0.000000000000000 ] - [ 0.523323020000000, 0.000000000000000, 3.010723990000000 ]- # 2 (Te) - [ 3.865946270000000, 0.000000000000000, 0.297532570000000 ] - [ 0.000000000000000, 4.226699860000000, 0.000000000000000 ] - [ 0.523323020000000, 0.000000000000000, 3.010723990000000 ]- # 3 (Te) - [ 3.865946270000000, 0.000000000000000, -0.297532570000000 ] - [ 0.000000000000000, 4.226699860000000, 0.000000000000000 ] - [ -0.523323020000000, 0.000000000000000, 3.010723990000000 ]- # 4 (Te) - [ 3.865946270000000, 0.000000000000000, -0.297532570000000 ] - [ 0.000000000000000, 4.226699860000000, 0.000000000000000 ] - [ -0.523323020000000, 0.000000000000000, 3.010723990000000 ]- # 5 (F) - [ -0.606992530000000, 0.000000000000000, 0.192400030000000 ] - [ 0.000000000000000, -0.625911180000000, 0.000000000000000 ] - [ 0.208737170000000, 0.000000000000000, -1.323677220000000 ]- # 6 (F) - [ -0.606992530000000, 0.000000000000000, 0.192400030000000 ] - [ 0.000000000000000, -0.625911180000000, 0.000000000000000 ] - [ 0.208737170000000, 0.000000000000000, -1.323677220000000 ]- # 7 (F) - [ -0.606992530000000, 0.000000000000000, -0.192400030000000 ] - [ 0.000000000000000, -0.625911180000000, 0.000000000000000 ] - [ -0.208737170000000, 0.000000000000000, -1.323677220000000 ]- # 8 (F) - [ -0.606992530000000, 0.000000000000000, -0.192400030000000 ] - [ 0.000000000000000, -0.625911180000000, 0.000000000000000 ] - [ -0.208737170000000, 0.000000000000000, -1.323677220000000 ]- # 9 (F) - [ -1.161424380000000, 0.643090560000000, 0.078753900000000 ] - [ 0.749674030000000, -1.197676040000000, -0.029621060000000 ] - [ -0.118035790000000, 0.138234120000000, -0.554359990000000 ]- # 10 (F) - [ -1.161424380000000, -0.643090560000000, 0.078753900000000 ] - [ -0.749674030000000, -1.197676040000000, 0.029621060000000 ] - [ -0.118035790000000, -0.138234120000000, -0.554359990000000 ]- # 11 (F) - [ -1.161424380000000, 0.643090560000000, -0.078753900000000 ] - [ 0.749674030000000, -1.197676040000000, 0.029621060000000 ] - [ 0.118035790000000, -0.138234120000000, -0.554359990000000 ]- # 12 (F) - [ -1.161424380000000, -0.643090560000000, -0.078753900000000 ] - [ -0.749674030000000, -1.197676040000000, -0.029621060000000 ] - [ 0.118035790000000, 0.138234120000000, -0.554359990000000 ]- # 13 (F) - [ -1.161424380000000, 0.643090560000000, 0.078753900000000 ] - [ 0.749674030000000, -1.197676040000000, -0.029621060000000 ] - [ -0.118035790000000, 0.138234120000000, -0.554359990000000 ]- # 14 (F) - [ -1.161424380000000, -0.643090560000000, 0.078753900000000 ] - [ -0.749674030000000, -1.197676040000000, 0.029621060000000 ] - [ -0.118035790000000, -0.138234120000000, -0.554359990000000 ]- # 15 (F) - [ -1.161424380000000, 0.643090560000000, -0.078753900000000 ] - [ 0.749674030000000, -1.197676040000000, 0.029621060000000 ] - [ 0.118035790000000, -0.138234120000000, -0.554359990000000 ]- # 16 (F) - [ -1.161424380000000, -0.643090560000000, -0.078753900000000 ] - [ -0.749674030000000, -1.197676040000000, -0.029621060000000 ] - [ 0.118035790000000, 0.138234120000000, -0.554359990000000 ]- # 17 (F) - [ -1.131139370000000, -0.564863290000000, -0.333703420000000 ] - [ -0.636858810000000, -1.201814730000000, -0.431032670000000 ] - [ -0.237570250000000, -0.255764560000000, -0.833782640000000 ]- # 18 (F) - [ -1.131139370000000, 0.564863290000000, -0.333703420000000 ] - [ 0.636858810000000, -1.201814730000000, 0.431032670000000 ] - [ -0.237570250000000, 0.255764560000000, -0.833782640000000 ]- # 19 (F) - [ -1.131139370000000, -0.564863290000000, 0.333703420000000 ] - [ -0.636858810000000, -1.201814730000000, 0.431032670000000 ] - [ 0.237570250000000, 0.255764560000000, -0.833782640000000 ]- # 20 (F) - [ -1.131139370000000, 0.564863290000000, 0.333703420000000 ] - [ 0.636858810000000, -1.201814730000000, -0.431032670000000 ] - [ 0.237570250000000, -0.255764560000000, -0.833782640000000 ]- # 21 (F) - [ -1.131139370000000, -0.564863290000000, -0.333703420000000 ] - [ -0.636858810000000, -1.201814730000000, -0.431032670000000 ] - [ -0.237570250000000, -0.255764560000000, -0.833782640000000 ]- # 22 (F) - [ -1.131139370000000, 0.564863290000000, -0.333703420000000 ] - [ 0.636858810000000, -1.201814730000000, 0.431032670000000 ] - [ -0.237570250000000, 0.255764560000000, -0.833782640000000 ]- # 23 (F) - [ -1.131139370000000, -0.564863290000000, 0.333703420000000 ] - [ -0.636858810000000, -1.201814730000000, 0.431032670000000 ] - [ 0.237570250000000, 0.255764560000000, -0.833782640000000 ]- # 24 (F) - [ -1.131139370000000, 0.564863290000000, 0.333703420000000 ] - [ 0.636858810000000, -1.201814730000000, -0.431032670000000 ] - [ 0.237570250000000, -0.255764560000000, -0.833782640000000 ]- # 25 (Na) - [ 1.326173750000000, 0.000000000000000, -0.059957550000000 ] - [ 0.000000000000000, 1.198192850000000, 0.000000000000000 ] - [ 0.092482160000000, 0.000000000000000, 1.089238480000000 ]- # 26 (Na) - [ 1.326173750000000, 0.000000000000000, -0.059957550000000 ] - [ 0.000000000000000, 1.198192850000000, 0.000000000000000 ] - [ 0.092482160000000, 0.000000000000000, 1.089238480000000 ]- # 27 (Na) - [ 1.326173750000000, 0.000000000000000, 0.059957550000000 ] - [ 0.000000000000000, 1.198192850000000, 0.000000000000000 ] - [ -0.092482160000000, 0.000000000000000, 1.089238480000000 ]- # 28 (Na) - [ 1.326173750000000, 0.000000000000000, 0.059957550000000 ] - [ 0.000000000000000, 1.198192850000000, 0.000000000000000 ] - [ -0.092482160000000, 0.000000000000000, 1.089238480000000 ]dielectric_constant: - [ 2.223093350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.290910070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.091252070000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.3257145600000000, 0.0000000000000000, 0.0015023700000000 ] - [ -0.0098162200000000, 0.0000000000000000, -0.0028696200000000 ] - [ -0.0008566600000000, 0.0000000000000000, 0.0008886000000000 ] - [ -0.0001483200000000, 0.0000000000000000, 0.0007658700000000 ] - [ 0.0124804600000000, 0.0006445500000000, -0.0001014300000000 ] - [ 0.0124804600000000, -0.0006445500000000, -0.0001014300000000 ] - [ 0.0012649400000000, 0.0003527300000000, 0.0009640500000000 ] - [ 0.0012649400000000, -0.0003527300000000, 0.0009640500000000 ] - [ -0.0079811700000000, -0.0023205400000000, 0.0038597700000000 ] - [ -0.0079811700000000, 0.0023205400000000, 0.0038597700000000 ] - [ -0.0079811300000000, 0.0018624700000000, -0.0013764100000000 ] - [ -0.0079811300000000, -0.0018624700000000, -0.0013764100000000 ] - [ 0.0221996100000000, 0.0000000000000000, -0.0025493500000000 ] - [ 0.0037304700000000, 0.0000000000000000, -0.0005699400000000 ] - [ 0.0020194100000000, 0.0000000000000000, 0.0008288600000000 ] - [ 0.0004591500000000, 0.0000000000000000, 0.0003382400000000 ] - [ 0.0372718300000000, 0.0000000000000000, -0.0334199400000000 ] - [ 0.0008962000000000, 0.0000000000000000, 0.0002663100000000 ] - [ 0.0002474900000000, 0.0000000000000000, -0.0010860500000000 ] - [ -0.0000092700000000, 0.0000000000000000, -0.0007354900000000 ] - [ -0.0024476400000000, -0.0004080100000000, 0.0019058800000000 ] - [ -0.0024476400000000, 0.0004080100000000, 0.0019058800000000 ] - [ 0.0000713200000000, -0.0000337400000000, 0.0000636500000000 ] - [ 0.0000713200000000, 0.0000337400000000, 0.0000636500000000 ] - [ 0.0031144200000000, 0.0007090100000000, 0.0028535100000000 ] - [ 0.0031144200000000, -0.0007090100000000, 0.0028535100000000 ] - [ 0.0004503700000000, 0.0002074700000000, -0.0012691300000000 ] - [ 0.0004503700000000, -0.0002074700000000, -0.0012691300000000 ] - [ -0.0010883700000000, 0.0000000000000000, -0.0005077100000000 ] - [ -0.0002898500000000, 0.0000000000000000, 0.0002844300000000 ] - [ -0.0018895700000000, 0.0000000000000000, 0.0005204500000000 ] - [ -0.0005143700000000, 0.0000000000000000, 0.0004181300000000 ] - [ 0.0898447100000000, -0.0644815000000000, -0.0149645300000000 ] - [ 0.0023434600000000, -0.0034433400000000, -0.0003153300000000 ] - [ -0.0001111300000000, -0.0001166300000000, -0.0005238700000000 ] - [ -0.0002002500000000, -0.0000889800000000, -0.0005179000000000 ] - [ -0.0050828000000000, -0.0039731300000000, 0.0021794100000000 ] - [ -0.0010919200000000, -0.0004338200000000, 0.0011557400000000 ] - [ -0.0002435400000000, -0.0004848200000000, 0.0000174700000000 ] - [ 0.0001294500000000, -0.0000997900000000, 0.0002249400000000 ] - [ 0.0006174800000000, 0.0001380400000000, -0.0004265100000000 ] - [ 0.0030233300000000, -0.0026200700000000, -0.0029375600000000 ] - [ 0.0011909100000000, -0.0004899200000000, 0.0003227500000000 ] - [ 0.0016684200000000, -0.0013124300000000, 0.0007376300000000 ] - [ -0.0070840800000000, -0.0028706300000000, 0.0016042900000000 ] - [ -0.0014609200000000, -0.0010008800000000, 0.0005519000000000 ] - [ -0.0007527800000000, -0.0001534000000000, 0.0000362800000000 ] - [ -0.0004838600000000, -0.0000744100000000, 0.0002409400000000 ] - [ -0.0010919200000000, 0.0004338200000000, 0.0011557400000000 ] - [ -0.0050828000000000, 0.0039731300000000, 0.0021794100000000 ] - [ 0.0001294500000000, 0.0000997900000000, 0.0002249400000000 ] - [ -0.0002435400000000, 0.0004848200000000, 0.0000174700000000 ] - [ 0.0898447100000000, 0.0644815000000000, -0.0149645300000000 ] - [ 0.0023434600000000, 0.0034433400000000, -0.0003153300000000 ] - [ -0.0001111300000000, 0.0001166300000000, -0.0005238700000000 ] - [ -0.0002002500000000, 0.0000889800000000, -0.0005179000000000 ] - [ -0.0070840800000000, 0.0028706300000000, 0.0016042900000000 ] - [ -0.0014609200000000, 0.0010008800000000, 0.0005519000000000 ] - [ -0.0007527800000000, 0.0001534000000000, 0.0000362800000000 ] - [ -0.0004838600000000, 0.0000744100000000, 0.0002409400000000 ] - [ 0.0030233300000000, 0.0026200700000000, -0.0029375600000000 ] - [ 0.0006174800000000, -0.0001380400000000, -0.0004265100000000 ] - [ 0.0016684200000000, 0.0013124300000000, 0.0007376300000000 ] - [ 0.0011909100000000, 0.0004899200000000, 0.0003227500000000 ] - [ 0.0460816400000000, 0.0285669100000000, 0.0257394000000000 ] - [ 0.0023408500000000, 0.0033616500000000, 0.0014578900000000 ] - [ 0.0002120100000000, 0.0003027700000000, 0.0001337500000000 ] - [ 0.0000291900000000, 0.0001809200000000, 0.0000276600000000 ] - [ -0.0067353500000000, 0.0040208500000000, -0.0024750200000000 ] - [ -0.0021559400000000, 0.0008372100000000, -0.0011724900000000 ] - [ -0.0003609200000000, 0.0004460100000000, -0.0004280800000000 ] - [ -0.0002881100000000, 0.0004064000000000, -0.0004789100000000 ] - [ 0.0011409100000000, 0.0007477200000000, -0.0005935600000000 ] - [ 0.0017078600000000, 0.0016269900000000, 0.0002459100000000 ] - [ 0.0011783400000000, -0.0001258200000000, -0.0002916000000000 ] - [ 0.0042434100000000, 0.0029666600000000, -0.0038527100000000 ] - [ -0.0051199900000000, 0.0016758300000000, -0.0001431400000000 ] - [ -0.0009646100000000, 0.0007136900000000, -0.0001009400000000 ] - [ -0.0005029500000000, 0.0000423900000000, 0.0001580400000000 ] - [ 0.0000274700000000, -0.0001558900000000, -0.0002067700000000 ] - [ -0.0021559400000000, -0.0008372100000000, -0.0011724900000000 ] - [ -0.0067353500000000, -0.0040208500000000, -0.0024750200000000 ] - [ -0.0002881100000000, -0.0004064000000000, -0.0004789100000000 ] - [ -0.0003609200000000, -0.0004460100000000, -0.0004280800000000 ] - [ 0.0460816400000000, -0.0285669100000000, 0.0257394000000000 ] - [ 0.0023408500000000, -0.0033616500000000, 0.0014578900000000 ] - [ 0.0002120100000000, -0.0003027700000000, 0.0001337500000000 ] - [ 0.0000291900000000, -0.0001809200000000, 0.0000276600000000 ] - [ -0.0051199900000000, -0.0016758300000000, -0.0001431400000000 ] - [ -0.0009646100000000, -0.0007136900000000, -0.0001009400000000 ] - [ -0.0005029500000000, -0.0000423900000000, 0.0001580400000000 ] - [ 0.0000274700000000, 0.0001558900000000, -0.0002067700000000 ] - [ 0.0017078600000000, -0.0016269900000000, 0.0002459100000000 ] - [ 0.0011409100000000, -0.0007477200000000, -0.0005935600000000 ] - [ 0.0042434100000000, -0.0029666600000000, -0.0038527100000000 ] - [ 0.0011783400000000, 0.0001258200000000, -0.0002916000000000 ] - [ 0.0087917800000000, 0.0000000000000000, 0.0108888400000000 ] - [ 0.0005836700000000, 0.0000000000000000, -0.0002203000000000 ] - [ 0.0003227200000000, 0.0000000000000000, -0.0008796500000000 ] - [ 0.0001784800000000, 0.0000000000000000, -0.0002899300000000 ] - [ 0.0051198200000000, -0.0075097300000000, -0.0027968300000000 ] - [ 0.0051198200000000, 0.0075097300000000, -0.0027968300000000 ] - [ 0.0000114800000000, -0.0000713200000000, 0.0007180700000000 ] - [ 0.0000114800000000, 0.0000713200000000, 0.0007180700000000 ] - [ 0.0036702600000000, 0.0070011500000000, 0.0039407800000000 ] - [ 0.0036702600000000, -0.0070011500000000, 0.0039407800000000 ] - [ -0.0003132600000000, 0.0001510700000000, -0.0002784500000000 ] - [ -0.0003132600000000, -0.0001510700000000, -0.0002784500000000 ] - [ 0.0016568200000000, 0.0000000000000000, -0.0051656200000000 ] - [ -0.0001798000000000, 0.0000000000000000, -0.0001462400000000 ] - [ 0.0007909900000000, 0.0000000000000000, 0.0032911900000000 ] - [ 0.0001580500000000, 0.0000000000000000, 0.0006694500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.3234371100000000, 0.0000000000000000, 0.0008408300000000 ] - [ 0.0097404700000000, 0.0000000000000000, 0.0025510500000000 ] - [ 0.0007950100000000, 0.0000000000000000, -0.0011979400000000 ] - [ 0.0000856300000000, 0.0000000000000000, -0.0010756500000000 ] - [ -0.0124029900000000, -0.0005973400000000, 0.0003987800000000 ] - [ -0.0124029900000000, 0.0005973400000000, 0.0003987800000000 ] - [ -0.0012011800000000, -0.0003434900000000, -0.0006385300000000 ] - [ -0.0012011800000000, 0.0003434900000000, -0.0006385300000000 ] - [ 0.0080489900000000, 0.0022832400000000, -0.0041297900000000 ] - [ 0.0080489900000000, -0.0022832400000000, -0.0041297900000000 ] - [ 0.0080483800000000, -0.0018798300000000, 0.0010434600000000 ] - [ 0.0080483800000000, 0.0018798300000000, 0.0010434600000000 ] - [ -0.0222545100000000, 0.0000000000000000, 0.0028966300000000 ] - [ -0.0037903400000000, 0.0000000000000000, 0.0008902200000000 ] - [ -0.0020794000000000, 0.0000000000000000, -0.0005260900000000 ] - [ -0.0005193200000000, 0.0000000000000000, -0.0000288200000000 ] - [ -0.0377765000000000, 0.0000000000000000, 0.0328187100000000 ] - [ -0.0011386000000000, 0.0000000000000000, -0.0009487500000000 ] - [ -0.0004918000000000, 0.0000000000000000, 0.0004022300000000 ] - [ -0.0002349000000000, 0.0000000000000000, 0.0000496400000000 ] - [ 0.0026870800000000, 0.0003992300000000, -0.0012140400000000 ] - [ 0.0026870800000000, -0.0003992300000000, -0.0012140400000000 ] - [ 0.0001737900000000, 0.0000326000000000, 0.0006182000000000 ] - [ 0.0001737900000000, -0.0000326000000000, 0.0006182000000000 ] - [ -0.0028746200000000, -0.0007056000000000, -0.0035349300000000 ] - [ -0.0028746200000000, 0.0007056000000000, -0.0035349300000000 ] - [ -0.0002080700000000, -0.0002078500000000, 0.0005757200000000 ] - [ -0.0002080700000000, 0.0002078500000000, 0.0005757200000000 ] - [ 0.0008435300000000, 0.0000000000000000, 0.0012011500000000 ] - [ 0.0000437700000000, 0.0000000000000000, 0.0004041000000000 ] - [ 0.0016388100000000, 0.0000000000000000, 0.0001456200000000 ] - [ 0.0002675700000000, 0.0000000000000000, 0.0002625200000000 ] - [ -0.0876775000000000, 0.0609976300000000, 0.0140377400000000 ] - [ -0.0028973600000000, 0.0033200300000000, -0.0003770600000000 ] - [ -0.0004495800000000, -0.0000001400000000, -0.0001701200000000 ] - [ -0.0003611000000000, -0.0000281500000000, -0.0001763300000000 ] - [ 0.0056174900000000, 0.0038281300000000, -0.0014665700000000 ] - [ 0.0016612400000000, 0.0003260700000000, -0.0004600500000000 ] - [ 0.0008055100000000, 0.0003659100000000, 0.0006724700000000 ] - [ 0.0004349400000000, -0.0000146000000000, 0.0004664600000000 ] - [ -0.0000658300000000, -0.0000137600000000, -0.0002669800000000 ] - [ -0.0024746600000000, 0.0027400600000000, 0.0022416800000000 ] - [ -0.0006348800000000, 0.0006118900000000, -0.0010146500000000 ] - [ -0.0011141000000000, 0.0014304100000000, -0.0014282300000000 ] - [ 0.0065364600000000, 0.0029782700000000, -0.0009264200000000 ] - [ 0.0008979800000000, 0.0011197900000000, 0.0001399100000000 ] - [ 0.0001885000000000, 0.0002674700000000, 0.0006580600000000 ] - [ -0.0000792000000000, 0.0001910000000000, 0.0004525800000000 ] - [ 0.0016612400000000, -0.0003260700000000, -0.0004600500000000 ] - [ 0.0056174900000000, -0.0038281300000000, -0.0014665700000000 ] - [ 0.0004349400000000, 0.0000146000000000, 0.0004664600000000 ] - [ 0.0008055100000000, -0.0003659100000000, 0.0006724700000000 ] - [ -0.0876775000000000, -0.0609976300000000, 0.0140377400000000 ] - [ -0.0028973600000000, -0.0033200300000000, -0.0003770600000000 ] - [ -0.0004495800000000, 0.0000001400000000, -0.0001701200000000 ] - [ -0.0003611000000000, 0.0000281500000000, -0.0001763300000000 ] - [ 0.0065364600000000, -0.0029782700000000, -0.0009264200000000 ] - [ 0.0008979800000000, -0.0011197900000000, 0.0001399100000000 ] - [ 0.0001885000000000, -0.0002674700000000, 0.0006580600000000 ] - [ -0.0000792000000000, -0.0001910000000000, 0.0004525800000000 ] - [ -0.0024746600000000, -0.0027400600000000, 0.0022416800000000 ] - [ -0.0000658300000000, 0.0000137600000000, -0.0002669800000000 ] - [ -0.0011141000000000, -0.0014304100000000, -0.0014282300000000 ] - [ -0.0006348800000000, -0.0006118900000000, -0.0010146500000000 ] - [ -0.0474369600000000, -0.0299774300000000, -0.0263489100000000 ] - [ -0.0022236600000000, -0.0029021200000000, -0.0009499400000000 ] - [ -0.0000947700000000, 0.0001541900000000, 0.0003705500000000 ] - [ 0.0000890000000000, 0.0002758400000000, 0.0004766500000000 ] - [ 0.0066291500000000, -0.0035832800000000, 0.0019825300000000 ] - [ 0.0020277700000000, -0.0003709500000000, 0.0006645200000000 ] - [ 0.0002409900000000, 0.0000102500000000, -0.0000793900000000 ] - [ 0.0001664000000000, 0.0000535300000000, -0.0000295400000000 ] - [ -0.0012491700000000, -0.0011948900000000, 0.0010924400000000 ] - [ -0.0018200800000000, -0.0020877100000000, 0.0002512100000000 ] - [ -0.0012921700000000, -0.0003271900000000, 0.0007952900000000 ] - [ -0.0043446400000000, -0.0034341900000000, 0.0043608500000000 ] - [ 0.0052301800000000, -0.0021411500000000, -0.0003787400000000 ] - [ 0.0010836400000000, -0.0011678400000000, -0.0004058200000000 ] - [ 0.0006234200000000, -0.0004997400000000, -0.0006591800000000 ] - [ 0.0000922100000000, -0.0002994500000000, -0.0002956600000000 ] - [ 0.0020277700000000, 0.0003709500000000, 0.0006645200000000 ] - [ 0.0066291500000000, 0.0035832800000000, 0.0019825300000000 ] - [ 0.0001664000000000, -0.0000535300000000, -0.0000295400000000 ] - [ 0.0002409900000000, -0.0000102500000000, -0.0000793900000000 ] - [ -0.0474369600000000, 0.0299774300000000, -0.0263489100000000 ] - [ -0.0022236600000000, 0.0029021200000000, -0.0009499400000000 ] - [ -0.0000947700000000, -0.0001541900000000, 0.0003705500000000 ] - [ 0.0000890000000000, -0.0002758400000000, 0.0004766500000000 ] - [ 0.0052301800000000, 0.0021411500000000, -0.0003787400000000 ] - [ 0.0010836400000000, 0.0011678400000000, -0.0004058200000000 ] - [ 0.0006234200000000, 0.0004997400000000, -0.0006591800000000 ] - [ 0.0000922100000000, 0.0002994500000000, -0.0002956600000000 ] - [ -0.0018200800000000, 0.0020877100000000, 0.0002512100000000 ] - [ -0.0012491700000000, 0.0011948900000000, 0.0010924400000000 ] - [ -0.0043446400000000, 0.0034341900000000, 0.0043608500000000 ] - [ -0.0012921700000000, 0.0003271900000000, 0.0007952900000000 ] - [ -0.0085253600000000, 0.0000000000000000, -0.0116657500000000 ] - [ -0.0002886000000000, 0.0000000000000000, -0.0004814900000000 ] - [ -0.0000263100000000, 0.0000000000000000, 0.0001841100000000 ] - [ 0.0001128600000000, 0.0000000000000000, -0.0004085000000000 ] - [ -0.0054008300000000, 0.0075390200000000, 0.0034917200000000 ] - [ -0.0054008300000000, -0.0075390200000000, 0.0034917200000000 ] - [ -0.0002947200000000, 0.0000713800000000, -0.0000183100000000 ] - [ -0.0002947200000000, -0.0000713800000000, -0.0000183100000000 ] - [ -0.0039588700000000, -0.0069623100000000, -0.0046210000000000 ] - [ -0.0039588700000000, 0.0069623100000000, -0.0046210000000000 ] - [ 0.0000213000000000, -0.0001512400000000, -0.0004180900000000 ] - [ 0.0000213000000000, 0.0001512400000000, -0.0004180900000000 ] - [ -0.0013975000000000, 0.0000000000000000, 0.0058363300000000 ] - [ 0.0004596100000000, 0.0000000000000000, 0.0008398000000000 ] - [ -0.0005205000000000, 0.0000000000000000, -0.0025839800000000 ] - [ 0.0001243200000000, 0.0000000000000000, 0.0000289500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012992100000000, -0.3096885300000000, 0.0008763100000000 ] - [ -0.0000355300000000, 0.0219014700000000, -0.0001603400000000 ] - [ -0.0000300000000000, -0.0039517500000000, -0.0001530500000000 ] - [ -0.0000305100000000, 0.0038619800000000, -0.0001536100000000 ] - [ 0.0006539100000000, 0.0039589400000000, -0.0025079400000000 ] - [ -0.0005887200000000, 0.0039884400000000, 0.0028179500000000 ] - [ 0.0003798500000000, 0.0002144500000000, 0.0009672800000000 ] - [ -0.0003167800000000, 0.0002226800000000, -0.0006516100000000 ] - [ 0.0019018200000000, 0.0044779700000000, -0.0099882700000000 ] - [ -0.0018408700000000, 0.0045364400000000, 0.0096687600000000 ] - [ -0.0022648300000000, 0.0044874000000000, 0.0127169000000000 ] - [ 0.0023385200000000, 0.0045271600000000, -0.0129553200000000 ] - [ -0.0000324000000000, -0.0142672300000000, 0.0001471500000000 ] - [ -0.0000323900000000, 0.0076465400000000, 0.0001566100000000 ] - [ -0.0000329200000000, -0.0034128600000000, 0.0001610300000000 ] - [ -0.0000318100000000, 0.0031572400000000, 0.0001576100000000 ] - [ -0.0002096600000000, 0.0287911900000000, 0.0000472500000000 ] - [ -0.0001222400000000, -0.0024068000000000, -0.0003380200000000 ] - [ -0.0001214300000000, 0.0008783900000000, -0.0003438200000000 ] - [ -0.0001212000000000, -0.0007882500000000, -0.0003454100000000 ] - [ -0.0008768800000000, -0.0007305900000000, 0.0010003800000000 ] - [ 0.0011177000000000, -0.0007359400000000, -0.0003111900000000 ] - [ 0.0001214200000000, -0.0000162100000000, 0.0001449700000000 ] - [ 0.0001213700000000, -0.0000167800000000, 0.0005393500000000 ] - [ -0.0003110200000000, -0.0026589300000000, -0.0089203900000000 ] - [ 0.0005528000000000, -0.0026610600000000, 0.0081520000000000 ] - [ 0.0004643800000000, -0.0001827700000000, 0.0017310300000000 ] - [ -0.0002207900000000, -0.0001858100000000, -0.0024188400000000 ] - [ -0.0001224700000000, 0.0008371100000000, 0.0003406700000000 ] - [ -0.0001217800000000, -0.0007301900000000, 0.0003430000000000 ] - [ -0.0001214400000000, 0.0015111300000000, 0.0003458400000000 ] - [ -0.0001217500000000, -0.0008470800000000, 0.0003419000000000 ] - [ -0.0623104400000000, 0.0784878400000000, 0.0143922800000000 ] - [ 0.0030670400000000, -0.0070941800000000, -0.0006636800000000 ] - [ -0.0008208800000000, 0.0008176900000000, -0.0003760500000000 ] - [ 0.0002360800000000, -0.0009113700000000, -0.0003101300000000 ] - [ -0.0019002400000000, -0.0002980400000000, 0.0019072100000000 ] - [ -0.0001062100000000, -0.0016231900000000, 0.0000088700000000 ] - [ 0.0000166100000000, 0.0001100400000000, 0.0000953500000000 ] - [ 0.0003796500000000, -0.0003371600000000, 0.0005017600000000 ] - [ 0.0019505400000000, -0.0021398900000000, 0.0002132500000000 ] - [ 0.0001828500000000, 0.0004778100000000, -0.0027225100000000 ] - [ 0.0024583800000000, -0.0027223800000000, -0.0016297600000000 ] - [ -0.0010987500000000, 0.0017027900000000, 0.0013639400000000 ] - [ 0.0037569300000000, 0.0036393600000000, -0.0004192000000000 ] - [ -0.0021147500000000, -0.0022369900000000, 0.0005407000000000 ] - [ 0.0004265500000000, 0.0009003900000000, 0.0005599400000000 ] - [ -0.0008995700000000, -0.0007215600000000, 0.0001698400000000 ] - [ 0.0006583400000000, -0.0014999200000000, 0.0006876700000000 ] - [ 0.0024659600000000, -0.0001940000000000, -0.0012126000000000 ] - [ 0.0001785900000000, -0.0002191100000000, 0.0001907200000000 ] - [ 0.0005447800000000, 0.0002239100000000, 0.0005985500000000 ] - [ 0.0650591600000000, 0.0811033300000000, -0.0152886500000000 ] - [ -0.0036305100000000, -0.0069568700000000, -0.0000303000000000 ] - [ 0.0002593200000000, 0.0009337800000000, -0.0003189900000000 ] - [ -0.0007988000000000, -0.0007967400000000, -0.0003847200000000 ] - [ -0.0043148000000000, 0.0035149800000000, 0.0011140000000000 ] - [ 0.0015588800000000, -0.0023535400000000, 0.0001526900000000 ] - [ -0.0009860300000000, 0.0007833900000000, 0.0001327300000000 ] - [ 0.0003396500000000, -0.0008374300000000, 0.0005237200000000 ] - [ 0.0003875400000000, 0.0003833600000000, 0.0020227000000000 ] - [ -0.0013889200000000, -0.0022587700000000, -0.0009036700000000 ] - [ 0.0016691900000000, 0.0016048600000000, -0.0020584300000000 ] - [ -0.0018962800000000, -0.0028379100000000, 0.0009246000000000 ] - [ 0.0306023300000000, 0.0569735100000000, 0.0288590100000000 ] - [ -0.0024215600000000, -0.0061988100000000, -0.0013259300000000 ] - [ 0.0005709900000000, 0.0012994300000000, 0.0008403600000000 ] - [ -0.0004241700000000, -0.0008316300000000, -0.0003281000000000 ] - [ 0.0028682300000000, 0.0000078900000000, 0.0010456500000000 ] - [ 0.0001420000000000, -0.0014077100000000, -0.0001676600000000 ] - [ -0.0000752800000000, 0.0005416100000000, -0.0004628200000000 ] - [ -0.0000087100000000, -0.0001187500000000, -0.0000256800000000 ] - [ -0.0020525100000000, -0.0027437900000000, 0.0021086400000000 ] - [ 0.0012590600000000, 0.0017448600000000, -0.0011196000000000 ] - [ -0.0012976200000000, -0.0025534700000000, -0.0007935800000000 ] - [ -0.0009958200000000, -0.0007449300000000, 0.0054624800000000 ] - [ -0.0034116200000000, 0.0029333600000000, -0.0001780000000000 ] - [ 0.0015663300000000, -0.0022577100000000, -0.0006176700000000 ] - [ -0.0006288000000000, 0.0007681700000000, 0.0004521000000000 ] - [ 0.0006836600000000, -0.0011695100000000, -0.0008629900000000 ] - [ -0.0002518500000000, -0.0018551700000000, -0.0003325300000000 ] - [ -0.0029916800000000, -0.0004560700000000, -0.0015539200000000 ] - [ -0.0001061500000000, -0.0005722100000000, -0.0004803800000000 ] - [ -0.0000417500000000, 0.0000849600000000, -0.0000435800000000 ] - [ -0.0324459400000000, 0.0581219400000000, -0.0295614200000000 ] - [ 0.0025452100000000, -0.0066406800000000, 0.0018372900000000 ] - [ -0.0004547100000000, 0.0008463800000000, -0.0003373100000000 ] - [ 0.0005415300000000, -0.0012864800000000, 0.0008309800000000 ] - [ 0.0035252600000000, 0.0033812400000000, -0.0003225000000000 ] - [ -0.0014526900000000, -0.0018021000000000, 0.0001118300000000 ] - [ 0.0007466400000000, 0.0012226500000000, -0.0009592400000000 ] - [ -0.0005675300000000, -0.0007140600000000, 0.0003580900000000 ] - [ -0.0013860300000000, 0.0022210700000000, 0.0016227500000000 ] - [ 0.0019358500000000, -0.0022922800000000, -0.0016014500000000 ] - [ 0.0008770500000000, -0.0002612400000000, -0.0049590100000000 ] - [ 0.0011787800000000, -0.0021016300000000, 0.0012868500000000 ] - [ 0.0001545900000000, -0.0095308000000000, -0.0003426400000000 ] - [ 0.0001392600000000, 0.0026621800000000, -0.0003516300000000 ] - [ 0.0001422800000000, -0.0015932100000000, -0.0003496400000000 ] - [ 0.0001413200000000, 0.0014666100000000, -0.0003469400000000 ] - [ -0.0068102100000000, 0.0060361300000000, 0.0028222700000000 ] - [ 0.0064866200000000, 0.0060350000000000, -0.0021274300000000 ] - [ -0.0004983400000000, 0.0000221000000000, 0.0001582000000000 ] - [ 0.0002115100000000, 0.0000237300000000, 0.0005407800000000 ] - [ 0.0058071700000000, 0.0064487300000000, 0.0043900200000000 ] - [ -0.0060547100000000, 0.0064434900000000, -0.0050726600000000 ] - [ 0.0002574400000000, 0.0000115900000000, -0.0009420100000000 ] - [ -0.0005423700000000, 0.0000142000000000, 0.0002470600000000 ] - [ 0.0001297000000000, -0.0035585800000000, 0.0003616400000000 ] - [ 0.0001451400000000, 0.0021708400000000, 0.0003463700000000 ] - [ 0.0001423800000000, -0.0029194700000000, 0.0003434900000000 ] - [ 0.0001447600000000, 0.0017664100000000, 0.0003504100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000902400000000, 0.0000000000000000, -0.3111668600000000 ] - [ -0.0027298800000000, 0.0000000000000000, -0.0059223600000000 ] - [ 0.0010132700000000, 0.0000000000000000, 0.0070791900000000 ] - [ 0.0008914000000000, 0.0000000000000000, 0.0044597700000000 ] - [ -0.0002227800000000, -0.0026671700000000, -0.0033814500000000 ] - [ -0.0002227800000000, 0.0026671700000000, -0.0033814500000000 ] - [ 0.0008315500000000, 0.0008119200000000, 0.0029130100000000 ] - [ 0.0008315500000000, -0.0008119200000000, 0.0029130100000000 ] - [ 0.0012442500000000, -0.0128027900000000, 0.0063770400000000 ] - [ 0.0012442500000000, 0.0128027900000000, 0.0063770400000000 ] - [ -0.0039781300000000, 0.0098777400000000, 0.0063727000000000 ] - [ -0.0039781300000000, -0.0098777400000000, 0.0063727000000000 ] - [ 0.0026770700000000, 0.0000000000000000, -0.0023951300000000 ] - [ 0.0006966800000000, 0.0000000000000000, -0.0016105400000000 ] - [ -0.0007104900000000, 0.0000000000000000, 0.0030985700000000 ] - [ -0.0002164400000000, 0.0000000000000000, 0.0019592600000000 ] - [ -0.0327762900000000, 0.0000000000000000, 0.1650929100000000 ] - [ -0.0001988300000000, 0.0000000000000000, 0.0018776600000000 ] - [ 0.0004337000000000, 0.0000000000000000, -0.0037365000000000 ] - [ 0.0001029500000000, 0.0000000000000000, -0.0022807900000000 ] - [ -0.0006264700000000, 0.0000821900000000, 0.0027256200000000 ] - [ -0.0006264700000000, -0.0000821900000000, 0.0027256200000000 ] - [ 0.0003369200000000, -0.0000260400000000, -0.0011002700000000 ] - [ 0.0003369200000000, 0.0000260400000000, -0.0011002700000000 ] - [ 0.0009724700000000, -0.0027367600000000, -0.0013474400000000 ] - [ 0.0009724700000000, 0.0027367600000000, -0.0013474400000000 ] - [ -0.0004869500000000, 0.0006574800000000, -0.0030062600000000 ] - [ -0.0004869500000000, -0.0006574800000000, -0.0030062600000000 ] - [ -0.0004530700000000, 0.0000000000000000, -0.0005257800000000 ] - [ -0.0002953700000000, 0.0000000000000000, -0.0000630900000000 ] - [ -0.0002066100000000, 0.0000000000000000, 0.0001759900000000 ] - [ -0.0000513800000000, 0.0000000000000000, 0.0005517700000000 ] - [ -0.0207270600000000, 0.0200084700000000, 0.0224136300000000 ] - [ 0.0003522400000000, -0.0010595100000000, 0.0006646100000000 ] - [ -0.0004744100000000, 0.0002222800000000, -0.0015514100000000 ] - [ -0.0004494500000000, 0.0001965200000000, -0.0011767600000000 ] - [ 0.0023713100000000, 0.0019363200000000, 0.0015161000000000 ] - [ 0.0001902400000000, -0.0003745100000000, 0.0009764000000000 ] - [ -0.0004834400000000, -0.0006052600000000, -0.0003775900000000 ] - [ 0.0000451500000000, -0.0000514900000000, -0.0001144900000000 ] - [ -0.0018743100000000, 0.0022818900000000, -0.0007336000000000 ] - [ 0.0001837500000000, -0.0031692400000000, -0.0017864900000000 ] - [ 0.0022629000000000, -0.0020478700000000, -0.0005768100000000 ] - [ 0.0007037400000000, 0.0013134300000000, -0.0020837900000000 ] - [ 0.0001125300000000, -0.0004179800000000, 0.0010921400000000 ] - [ -0.0001341900000000, 0.0001332400000000, 0.0008110700000000 ] - [ -0.0004302100000000, 0.0001632500000000, -0.0002850100000000 ] - [ -0.0004797100000000, -0.0000475700000000, -0.0001047900000000 ] - [ 0.0001902400000000, 0.0003745100000000, 0.0009764000000000 ] - [ 0.0023713100000000, -0.0019363200000000, 0.0015161000000000 ] - [ 0.0000451500000000, 0.0000514900000000, -0.0001144900000000 ] - [ -0.0004834400000000, 0.0006052600000000, -0.0003775900000000 ] - [ -0.0207270600000000, -0.0200084700000000, 0.0224136300000000 ] - [ 0.0003522400000000, 0.0010595100000000, 0.0006646100000000 ] - [ -0.0004744100000000, -0.0002222800000000, -0.0015514100000000 ] - [ -0.0004494500000000, -0.0001965200000000, -0.0011767600000000 ] - [ 0.0001125300000000, 0.0004179800000000, 0.0010921400000000 ] - [ -0.0001341900000000, -0.0001332400000000, 0.0008110700000000 ] - [ -0.0004302100000000, -0.0001632500000000, -0.0002850100000000 ] - [ -0.0004797100000000, 0.0000475700000000, -0.0001047900000000 ] - [ 0.0001837500000000, 0.0031692400000000, -0.0017864900000000 ] - [ -0.0018743100000000, -0.0022818900000000, -0.0007336000000000 ] - [ 0.0007037400000000, -0.0013134300000000, -0.0020837900000000 ] - [ 0.0022629000000000, 0.0020478700000000, -0.0005768100000000 ] - [ 0.0339615800000000, 0.0356756100000000, 0.0485815300000000 ] - [ 0.0008850000000000, 0.0013299700000000, 0.0020293300000000 ] - [ -0.0004237500000000, -0.0003397100000000, -0.0014961200000000 ] - [ -0.0002961600000000, -0.0002277900000000, -0.0010879800000000 ] - [ -0.0011223500000000, 0.0008939000000000, 0.0004781300000000 ] - [ 0.0000888500000000, -0.0003326900000000, 0.0007921400000000 ] - [ -0.0000615700000000, 0.0003513200000000, -0.0011400800000000 ] - [ -0.0002127900000000, 0.0005458300000000, -0.0010723100000000 ] - [ 0.0018088300000000, 0.0020437400000000, -0.0014754500000000 ] - [ -0.0004057000000000, -0.0029746600000000, -0.0020864200000000 ] - [ -0.0010516000000000, -0.0020082600000000, 0.0005010600000000 ] - [ 0.0015827800000000, 0.0055011900000000, -0.0048975100000000 ] - [ -0.0018622300000000, 0.0000805700000000, 0.0001046800000000 ] - [ -0.0005932300000000, 0.0002726700000000, 0.0001547800000000 ] - [ 0.0008482200000000, -0.0003371800000000, -0.0011189700000000 ] - [ 0.0004787400000000, -0.0005071800000000, -0.0007158200000000 ] - [ 0.0000888500000000, 0.0003326900000000, 0.0007921400000000 ] - [ -0.0011223500000000, -0.0008939000000000, 0.0004781300000000 ] - [ -0.0002127900000000, -0.0005458300000000, -0.0010723100000000 ] - [ -0.0000615700000000, -0.0003513200000000, -0.0011400800000000 ] - [ 0.0339615800000000, -0.0356756100000000, 0.0485815300000000 ] - [ 0.0008850000000000, -0.0013299700000000, 0.0020293300000000 ] - [ -0.0004237500000000, 0.0003397100000000, -0.0014961200000000 ] - [ -0.0002961600000000, 0.0002277900000000, -0.0010879800000000 ] - [ -0.0018622300000000, -0.0000805700000000, 0.0001046800000000 ] - [ -0.0005932300000000, -0.0002726700000000, 0.0001547800000000 ] - [ 0.0008482200000000, 0.0003371800000000, -0.0011189700000000 ] - [ 0.0004787400000000, 0.0005071800000000, -0.0007158200000000 ] - [ -0.0004057000000000, 0.0029746600000000, -0.0020864200000000 ] - [ 0.0018088300000000, -0.0020437400000000, -0.0014754500000000 ] - [ 0.0015827800000000, -0.0055011900000000, -0.0048975100000000 ] - [ -0.0010516000000000, 0.0020082600000000, 0.0005010600000000 ] - [ 0.0086380800000000, 0.0000000000000000, 0.0017445400000000 ] - [ 0.0005696700000000, 0.0000000000000000, -0.0013708000000000 ] - [ -0.0006960500000000, 0.0000000000000000, 0.0016224900000000 ] - [ -0.0003381100000000, 0.0000000000000000, 0.0007303600000000 ] - [ -0.0002883500000000, -0.0003159100000000, -0.0027601400000000 ] - [ -0.0002883500000000, 0.0003159100000000, -0.0027601400000000 ] - [ 0.0001541500000000, -0.0001125000000000, 0.0019398500000000 ] - [ 0.0001541500000000, 0.0001125000000000, 0.0019398500000000 ] - [ 0.0023541400000000, 0.0030029200000000, -0.0009560700000000 ] - [ 0.0023541400000000, -0.0030029200000000, -0.0009560700000000 ] - [ -0.0008121500000000, -0.0003614700000000, 0.0012751000000000 ] - [ -0.0008121500000000, 0.0003614700000000, 0.0012751000000000 ] - [ -0.0076143500000000, 0.0000000000000000, 0.0057726300000000 ] - [ -0.0004403300000000, 0.0000000000000000, -0.0001583600000000 ] - [ 0.0024716700000000, 0.0000000000000000, 0.0035342200000000 ] - [ 0.0007782200000000, 0.0000000000000000, 0.0009590900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0008355400000000, 0.0000000000000000, 0.3211981400000000 ] - [ 0.0026916100000000, 0.0000000000000000, 0.0056092400000000 ] - [ -0.0010700500000000, 0.0000000000000000, -0.0073788800000000 ] - [ -0.0009468000000000, 0.0000000000000000, -0.0047679600000000 ] - [ 0.0002744100000000, 0.0026567800000000, 0.0037227100000000 ] - [ 0.0002744100000000, -0.0026567800000000, 0.0037227100000000 ] - [ -0.0007722800000000, -0.0008074300000000, -0.0026052200000000 ] - [ -0.0007722800000000, 0.0008074300000000, -0.0026052200000000 ] - [ -0.0011768900000000, 0.0128671300000000, -0.0066848900000000 ] - [ -0.0011768900000000, -0.0128671300000000, -0.0066848900000000 ] - [ 0.0040102800000000, -0.0097799300000000, -0.0066857800000000 ] - [ 0.0040102800000000, 0.0097799300000000, -0.0066857800000000 ] - [ -0.0027677100000000, 0.0000000000000000, 0.0026697800000000 ] - [ -0.0007622800000000, 0.0000000000000000, 0.0019078600000000 ] - [ 0.0006454100000000, 0.0000000000000000, -0.0027726800000000 ] - [ 0.0001527100000000, 0.0000000000000000, -0.0016322000000000 ] - [ 0.0353662500000000, 0.0000000000000000, -0.1767530300000000 ] - [ -0.0000474400000000, 0.0000000000000000, -0.0025687600000000 ] - [ -0.0006782400000000, 0.0000000000000000, 0.0030421200000000 ] - [ -0.0003495600000000, 0.0000000000000000, 0.0015974100000000 ] - [ 0.0008809100000000, -0.0000779000000000, -0.0020550200000000 ] - [ 0.0008809100000000, 0.0000779000000000, -0.0020550200000000 ] - [ -0.0000915700000000, 0.0000247000000000, 0.0017795000000000 ] - [ -0.0000915700000000, -0.0000247000000000, 0.0017795000000000 ] - [ -0.0007189500000000, 0.0027157700000000, 0.0006932400000000 ] - [ -0.0007189500000000, -0.0027157700000000, 0.0006932400000000 ] - [ 0.0007332700000000, -0.0006629900000000, 0.0023261200000000 ] - [ 0.0007332700000000, 0.0006629900000000, 0.0023261200000000 ] - [ 0.0002067700000000, 0.0000000000000000, 0.0011969800000000 ] - [ 0.0000478800000000, 0.0000000000000000, 0.0007352900000000 ] - [ -0.0000326500000000, 0.0000000000000000, 0.0005208700000000 ] - [ -0.0001920800000000, 0.0000000000000000, 0.0001364100000000 ] - [ 0.0199163600000000, -0.0199159600000000, -0.0228042200000000 ] - [ -0.0009265700000000, 0.0009646300000000, -0.0013555500000000 ] - [ -0.0000946600000000, -0.0003323700000000, 0.0008555900000000 ] - [ -0.0001175500000000, -0.0003104300000000, 0.0004817900000000 ] - [ -0.0018080900000000, -0.0020514400000000, -0.0008357900000000 ] - [ 0.0003734200000000, 0.0002576600000000, -0.0002867600000000 ] - [ 0.0010406800000000, 0.0004879600000000, 0.0010712300000000 ] - [ 0.0005167100000000, -0.0000621100000000, 0.0008078300000000 ] - [ 0.0024476700000000, -0.0021787100000000, 0.0000392100000000 ] - [ 0.0003780300000000, 0.0033125700000000, 0.0011012500000000 ] - [ -0.0016866300000000, 0.0021491000000000, -0.0001108400000000 ] - [ -0.0001392300000000, -0.0011777900000000, 0.0013809600000000 ] - [ -0.0006689200000000, 0.0005371800000000, -0.0003877600000000 ] - [ -0.0004275700000000, -0.0000195900000000, -0.0001131000000000 ] - [ -0.0001298500000000, -0.0000485000000000, 0.0009770800000000 ] - [ -0.0000813500000000, 0.0001639300000000, 0.0007962100000000 ] - [ 0.0003734200000000, -0.0002576600000000, -0.0002867600000000 ] - [ -0.0018080900000000, 0.0020514400000000, -0.0008357900000000 ] - [ 0.0005167100000000, 0.0000621100000000, 0.0008078300000000 ] - [ 0.0010406800000000, -0.0004879600000000, 0.0010712300000000 ] - [ 0.0199163600000000, 0.0199159600000000, -0.0228042200000000 ] - [ -0.0009265700000000, -0.0009646300000000, -0.0013555500000000 ] - [ -0.0000946600000000, 0.0003323700000000, 0.0008555900000000 ] - [ -0.0001175500000000, 0.0003104300000000, 0.0004817900000000 ] - [ -0.0006689200000000, -0.0005371800000000, -0.0003877600000000 ] - [ -0.0004275700000000, 0.0000195900000000, -0.0001131000000000 ] - [ -0.0001298500000000, 0.0000485000000000, 0.0009770800000000 ] - [ -0.0000813500000000, -0.0001639300000000, 0.0007962100000000 ] - [ 0.0003780300000000, -0.0033125700000000, 0.0011012500000000 ] - [ 0.0024476700000000, 0.0021787100000000, 0.0000392100000000 ] - [ -0.0001392300000000, 0.0011777900000000, 0.0013809600000000 ] - [ -0.0016866300000000, -0.0021491000000000, -0.0001108400000000 ] - [ -0.0345557700000000, -0.0359054400000000, -0.0480198600000000 ] - [ -0.0007661000000000, -0.0008673900000000, -0.0015276400000000 ] - [ 0.0005458300000000, 0.0007992300000000, 0.0019964700000000 ] - [ 0.0004165000000000, 0.0006835600000000, 0.0015887500000000 ] - [ 0.0009963700000000, -0.0004334500000000, -0.0009918400000000 ] - [ -0.0002067000000000, 0.0007870500000000, -0.0012979300000000 ] - [ -0.0000528400000000, 0.0001040100000000, 0.0006366600000000 ] - [ 0.0000959800000000, -0.0000878400000000, 0.0005672500000000 ] - [ -0.0019353800000000, -0.0025100400000000, 0.0019822700000000 ] - [ 0.0002883100000000, 0.0025311200000000, 0.0025899600000000 ] - [ 0.0009205600000000, 0.0015362700000000, 0.0000164100000000 ] - [ -0.0016997000000000, -0.0058932100000000, 0.0053706000000000 ] - [ 0.0019838400000000, -0.0005382200000000, -0.0005920800000000 ] - [ 0.0007123800000000, -0.0007322600000000, -0.0006526400000000 ] - [ -0.0007302200000000, -0.0001228600000000, 0.0006112500000000 ] - [ -0.0003600100000000, 0.0000491400000000, 0.0002081600000000 ] - [ -0.0002067000000000, -0.0007870500000000, -0.0012979300000000 ] - [ 0.0009963700000000, 0.0004334500000000, -0.0009918400000000 ] - [ 0.0000959800000000, 0.0000878400000000, 0.0005672500000000 ] - [ -0.0000528400000000, -0.0001040100000000, 0.0006366600000000 ] - [ -0.0345557700000000, 0.0359054400000000, -0.0480198600000000 ] - [ -0.0007661000000000, 0.0008673900000000, -0.0015276400000000 ] - [ 0.0005458300000000, -0.0007992300000000, 0.0019964700000000 ] - [ 0.0004165000000000, -0.0006835600000000, 0.0015887500000000 ] - [ 0.0019838400000000, 0.0005382200000000, -0.0005920800000000 ] - [ 0.0007123800000000, 0.0007322600000000, -0.0006526400000000 ] - [ -0.0007302200000000, 0.0001228600000000, 0.0006112500000000 ] - [ -0.0003600100000000, -0.0000491400000000, 0.0002081600000000 ] - [ 0.0002883100000000, -0.0025311200000000, 0.0025899600000000 ] - [ -0.0019353800000000, 0.0025100400000000, 0.0019822700000000 ] - [ -0.0016997000000000, 0.0058932100000000, 0.0053706000000000 ] - [ 0.0009205600000000, -0.0015362700000000, 0.0000164100000000 ] - [ -0.0084237400000000, 0.0000000000000000, -0.0024276500000000 ] - [ -0.0002858200000000, 0.0000000000000000, 0.0006830600000000 ] - [ 0.0009695200000000, 0.0000000000000000, -0.0023157100000000 ] - [ 0.0006186500000000, 0.0000000000000000, -0.0014282100000000 ] - [ 0.0000098400000000, 0.0003027700000000, 0.0034444600000000 ] - [ 0.0000098400000000, -0.0003027700000000, 0.0034444600000000 ] - [ -0.0004450300000000, 0.0001144000000000, -0.0012414700000000 ] - [ -0.0004450300000000, -0.0001144000000000, -0.0012414700000000 ] - [ -0.0026505700000000, -0.0030299700000000, 0.0002145900000000 ] - [ -0.0026505700000000, 0.0030299700000000, 0.0002145900000000 ] - [ 0.0005313300000000, 0.0003638900000000, -0.0019698900000000 ] - [ 0.0005313300000000, -0.0003638900000000, -0.0019698900000000 ] - [ 0.0079463600000000, 0.0000000000000000, -0.0050981500000000 ] - [ 0.0007302600000000, 0.0000000000000000, 0.0008643900000000 ] - [ -0.0021575200000000, 0.0000000000000000, -0.0028339800000000 ] - [ -0.0004865300000000, 0.0000000000000000, -0.0002668700000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0376354200000000, 0.0000000000000000, -0.0342193100000000 ] - [ 0.0009862200000000, 0.0000000000000000, -0.0002367400000000 ] - [ 0.0003424200000000, 0.0000000000000000, 0.0004036900000000 ] - [ 0.0000817400000000, 0.0000000000000000, 0.0000714400000000 ] - [ -0.0025443500000000, -0.0010034600000000, -0.0006021700000000 ] - [ -0.0025443500000000, 0.0010034600000000, -0.0006021700000000 ] - [ -0.0000208600000000, 0.0000002900000000, 0.0003748300000000 ] - [ -0.0000208600000000, -0.0000002900000000, 0.0003748300000000 ] - [ 0.0030353500000000, -0.0004387100000000, -0.0010078300000000 ] - [ 0.0030353500000000, 0.0004387100000000, -0.0010078300000000 ] - [ 0.0003578300000000, 0.0003486400000000, 0.0004571700000000 ] - [ 0.0003578300000000, -0.0003486400000000, 0.0004571700000000 ] - [ -0.0017934000000000, 0.0000000000000000, 0.0002425500000000 ] - [ -0.0004221800000000, 0.0000000000000000, 0.0000863200000000 ] - [ -0.0010028500000000, 0.0000000000000000, 0.0004909000000000 ] - [ -0.0001997200000000, 0.0000000000000000, 0.0003319700000000 ] - [ -0.0553949400000000, 0.0000000000000000, 0.0362079000000000 ] - [ -0.0002803700000000, 0.0000000000000000, -0.0001849500000000 ] - [ -0.0001185700000000, 0.0000000000000000, -0.0005520400000000 ] - [ -0.0001197700000000, 0.0000000000000000, -0.0004541100000000 ] - [ 0.0003993700000000, 0.0001138800000000, 0.0005665500000000 ] - [ 0.0003993700000000, -0.0001138800000000, 0.0005665500000000 ] - [ 0.0001563100000000, 0.0000123000000000, 0.0002125300000000 ] - [ 0.0001563100000000, -0.0000123000000000, 0.0002125300000000 ] - [ -0.0001267500000000, -0.0001936700000000, -0.0008236900000000 ] - [ -0.0001267500000000, 0.0001936700000000, -0.0008236900000000 ] - [ -0.0001283600000000, 0.0000339600000000, -0.0003093100000000 ] - [ -0.0001283600000000, -0.0000339600000000, -0.0003093100000000 ] - [ 0.0001417700000000, 0.0000000000000000, 0.0004156100000000 ] - [ -0.0000974900000000, 0.0000000000000000, 0.0003002600000000 ] - [ 0.0000138200000000, 0.0000000000000000, 0.0002515800000000 ] - [ -0.0000752700000000, 0.0000000000000000, 0.0003229600000000 ] - [ -0.0019373700000000, -0.0050579100000000, 0.0115999700000000 ] - [ -0.0005570300000000, 0.0001970200000000, -0.0002733100000000 ] - [ -0.0003582300000000, -0.0000098900000000, -0.0004634900000000 ] - [ -0.0003245400000000, -0.0000147000000000, -0.0003904200000000 ] - [ 0.0022459200000000, 0.0016075500000000, 0.0003676200000000 ] - [ 0.0004077300000000, -0.0001214900000000, 0.0003191200000000 ] - [ 0.0002739100000000, -0.0000583900000000, 0.0003013000000000 ] - [ 0.0002680200000000, -0.0000647900000000, 0.0003121600000000 ] - [ 0.0000228600000000, 0.0002148400000000, -0.0003833400000000 ] - [ -0.0000198900000000, 0.0013750800000000, 0.0005957100000000 ] - [ 0.0003385300000000, -0.0000319600000000, -0.0004394100000000 ] - [ 0.0002324000000000, 0.0001678600000000, -0.0005376500000000 ] - [ 0.0004088500000000, 0.0003678800000000, 0.0002075200000000 ] - [ -0.0000940000000000, 0.0002122800000000, 0.0003492000000000 ] - [ -0.0000794100000000, 0.0001874100000000, 0.0003679100000000 ] - [ -0.0002354700000000, 0.0000846500000000, 0.0003248400000000 ] - [ 0.0004077300000000, 0.0001214900000000, 0.0003191200000000 ] - [ 0.0022459200000000, -0.0016075500000000, 0.0003676200000000 ] - [ 0.0002680200000000, 0.0000647900000000, 0.0003121600000000 ] - [ 0.0002739100000000, 0.0000583900000000, 0.0003013000000000 ] - [ -0.0019373700000000, 0.0050579100000000, 0.0115999700000000 ] - [ -0.0005570300000000, -0.0001970200000000, -0.0002733100000000 ] - [ -0.0003582300000000, 0.0000098900000000, -0.0004634900000000 ] - [ -0.0003245400000000, 0.0000147000000000, -0.0003904200000000 ] - [ 0.0004088500000000, -0.0003678800000000, 0.0002075200000000 ] - [ -0.0000940000000000, -0.0002122800000000, 0.0003492000000000 ] - [ -0.0000794100000000, -0.0001874100000000, 0.0003679100000000 ] - [ -0.0002354700000000, -0.0000846500000000, 0.0003248400000000 ] - [ -0.0000198900000000, -0.0013750800000000, 0.0005957100000000 ] - [ 0.0000228600000000, -0.0002148400000000, -0.0003833400000000 ] - [ 0.0002324000000000, -0.0001678600000000, -0.0005376500000000 ] - [ 0.0003385300000000, 0.0000319600000000, -0.0004394100000000 ] - [ 0.0094313300000000, 0.0094584500000000, -0.0119047500000000 ] - [ -0.0001647800000000, -0.0001631500000000, 0.0002400600000000 ] - [ -0.0000239600000000, 0.0001398000000000, 0.0001187700000000 ] - [ 0.0000406300000000, 0.0002026700000000, 0.0001781500000000 ] - [ 0.0010547200000000, -0.0003554100000000, 0.0002146500000000 ] - [ 0.0004364400000000, -0.0000505100000000, 0.0001428000000000 ] - [ -0.0000390500000000, 0.0002335300000000, -0.0003235600000000 ] - [ -0.0000434400000000, 0.0002306900000000, -0.0003034500000000 ] - [ -0.0002767100000000, -0.0002684500000000, 0.0004117400000000 ] - [ -0.0010877400000000, -0.0018272900000000, -0.0005069000000000 ] - [ -0.0002270200000000, -0.0003387900000000, 0.0002766200000000 ] - [ -0.0002973300000000, -0.0000638300000000, 0.0001903400000000 ] - [ 0.0003264000000000, -0.0003920100000000, -0.0002604200000000 ] - [ 0.0001042600000000, -0.0002844100000000, -0.0002426800000000 ] - [ 0.0004273700000000, -0.0003066200000000, -0.0005735500000000 ] - [ 0.0001073300000000, -0.0002986000000000, -0.0003186000000000 ] - [ 0.0004364400000000, 0.0000505100000000, 0.0001428000000000 ] - [ 0.0010547200000000, 0.0003554100000000, 0.0002146500000000 ] - [ -0.0000434400000000, -0.0002306900000000, -0.0003034500000000 ] - [ -0.0000390500000000, -0.0002335300000000, -0.0003235600000000 ] - [ 0.0094313300000000, -0.0094584500000000, -0.0119047500000000 ] - [ -0.0001647800000000, 0.0001631500000000, 0.0002400600000000 ] - [ -0.0000239600000000, -0.0001398000000000, 0.0001187700000000 ] - [ 0.0000406300000000, -0.0002026700000000, 0.0001781500000000 ] - [ 0.0003264000000000, 0.0003920100000000, -0.0002604200000000 ] - [ 0.0001042600000000, 0.0002844100000000, -0.0002426800000000 ] - [ 0.0004273700000000, 0.0003066200000000, -0.0005735500000000 ] - [ 0.0001073300000000, 0.0002986000000000, -0.0003186000000000 ] - [ -0.0010877400000000, 0.0018272900000000, -0.0005069000000000 ] - [ -0.0002767100000000, 0.0002684500000000, 0.0004117400000000 ] - [ -0.0002973300000000, 0.0000638300000000, 0.0001903400000000 ] - [ -0.0002270200000000, 0.0003387900000000, 0.0002766200000000 ] - [ -0.0020068900000000, 0.0000000000000000, -0.0016493500000000 ] - [ 0.0000277700000000, 0.0000000000000000, -0.0004618100000000 ] - [ 0.0000919200000000, 0.0000000000000000, -0.0001627800000000 ] - [ 0.0001004900000000, 0.0000000000000000, -0.0002601600000000 ] - [ -0.0009784500000000, 0.0010076500000000, 0.0007287500000000 ] - [ -0.0009784500000000, -0.0010076500000000, 0.0007287500000000 ] - [ -0.0001635100000000, -0.0000087500000000, 0.0004033400000000 ] - [ -0.0001635100000000, 0.0000087500000000, 0.0004033400000000 ] - [ -0.0002217900000000, -0.0003203200000000, -0.0007531400000000 ] - [ -0.0002217900000000, 0.0003203200000000, -0.0007531400000000 ] - [ -0.0001725400000000, -0.0001549600000000, -0.0001460200000000 ] - [ -0.0001725400000000, 0.0001549600000000, -0.0001460200000000 ] - [ 0.0015302900000000, 0.0000000000000000, 0.0005066600000000 ] - [ 0.0002190900000000, 0.0000000000000000, 0.0003682700000000 ] - [ 0.0002379400000000, 0.0000000000000000, 0.0003997100000000 ] - [ 0.0001965700000000, 0.0000000000000000, 0.0003855700000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0374134700000000, 0.0000000000000000, 0.0338597700000000 ] - [ -0.0010543100000000, 0.0000000000000000, -0.0000852400000000 ] - [ -0.0004003600000000, 0.0000000000000000, -0.0007047700000000 ] - [ -0.0001429400000000, 0.0000000000000000, -0.0003778400000000 ] - [ 0.0025918900000000, 0.0009904500000000, 0.0009025000000000 ] - [ 0.0025918900000000, -0.0009904500000000, 0.0009025000000000 ] - [ 0.0000823600000000, 0.0000019800000000, -0.0000557500000000 ] - [ 0.0000823600000000, -0.0000019800000000, -0.0000557500000000 ] - [ -0.0029551700000000, 0.0004257300000000, 0.0006860800000000 ] - [ -0.0029551700000000, -0.0004257300000000, 0.0006860800000000 ] - [ -0.0003025900000000, -0.0003362600000000, -0.0007599300000000 ] - [ -0.0003025900000000, 0.0003362600000000, -0.0007599300000000 ] - [ 0.0017352900000000, 0.0000000000000000, 0.0000674000000000 ] - [ 0.0003610100000000, 0.0000000000000000, 0.0002241300000000 ] - [ 0.0009301700000000, 0.0000000000000000, -0.0001711400000000 ] - [ 0.0001346900000000, 0.0000000000000000, -0.0000157800000000 ] - [ 0.0552826600000000, 0.0000000000000000, -0.0371969300000000 ] - [ 0.0000344100000000, 0.0000000000000000, -0.0004924300000000 ] - [ -0.0001266000000000, 0.0000000000000000, -0.0001351400000000 ] - [ -0.0001255000000000, 0.0000000000000000, -0.0002320600000000 ] - [ -0.0001573700000000, -0.0001130600000000, 0.0001222300000000 ] - [ -0.0001573700000000, 0.0001130600000000, 0.0001222300000000 ] - [ 0.0000872400000000, -0.0000127300000000, 0.0004667700000000 ] - [ 0.0000872400000000, 0.0000127300000000, 0.0004667700000000 ] - [ 0.0003727800000000, 0.0001901400000000, 0.0001401300000000 ] - [ 0.0003727800000000, -0.0001901400000000, 0.0001401300000000 ] - [ 0.0003709300000000, -0.0000330800000000, -0.0003737800000000 ] - [ 0.0003709300000000, 0.0000330800000000, -0.0003737800000000 ] - [ -0.0003868300000000, 0.0000000000000000, 0.0002649600000000 ] - [ -0.0001489300000000, 0.0000000000000000, 0.0003816100000000 ] - [ -0.0002611000000000, 0.0000000000000000, 0.0004281100000000 ] - [ -0.0001716200000000, 0.0000000000000000, 0.0003576600000000 ] - [ 0.0013303600000000, 0.0048905700000000, -0.0122629100000000 ] - [ -0.0000016800000000, -0.0003189800000000, -0.0004195600000000 ] - [ -0.0002033600000000, -0.0001072800000000, -0.0002331600000000 ] - [ -0.0002361900000000, -0.0001037900000000, -0.0003055500000000 ] - [ -0.0016683700000000, -0.0017075700000000, 0.0003297900000000 ] - [ 0.0001482600000000, 0.0000012800000000, 0.0003769500000000 ] - [ 0.0002814400000000, -0.0000615800000000, 0.0003914200000000 ] - [ 0.0002886500000000, -0.0000537300000000, 0.0003806500000000 ] - [ 0.0005328800000000, -0.0000944200000000, -0.0003109200000000 ] - [ 0.0005706400000000, -0.0012629600000000, -0.0012967200000000 ] - [ 0.0002218600000000, 0.0001474400000000, -0.0002561600000000 ] - [ 0.0003257500000000, -0.0000472900000000, -0.0001594400000000 ] - [ -0.0009665100000000, -0.0002497600000000, 0.0004870200000000 ] - [ -0.0004644700000000, -0.0000934200000000, 0.0003456200000000 ] - [ -0.0004778200000000, -0.0000678300000000, 0.0003258700000000 ] - [ -0.0003226300000000, 0.0000351600000000, 0.0003689100000000 ] - [ 0.0001482600000000, -0.0000012800000000, 0.0003769500000000 ] - [ -0.0016683700000000, 0.0017075700000000, 0.0003297900000000 ] - [ 0.0002886500000000, 0.0000537300000000, 0.0003806500000000 ] - [ 0.0002814400000000, 0.0000615800000000, 0.0003914200000000 ] - [ 0.0013303600000000, -0.0048905700000000, -0.0122629100000000 ] - [ -0.0000016800000000, 0.0003189800000000, -0.0004195600000000 ] - [ -0.0002033600000000, 0.0001072800000000, -0.0002331600000000 ] - [ -0.0002361900000000, 0.0001037900000000, -0.0003055500000000 ] - [ -0.0009665100000000, 0.0002497600000000, 0.0004870200000000 ] - [ -0.0004644700000000, 0.0000934200000000, 0.0003456200000000 ] - [ -0.0004778200000000, 0.0000678300000000, 0.0003258700000000 ] - [ -0.0003226300000000, -0.0000351600000000, 0.0003689100000000 ] - [ 0.0005706400000000, 0.0012629600000000, -0.0012967200000000 ] - [ 0.0005328800000000, 0.0000944200000000, -0.0003109200000000 ] - [ 0.0003257500000000, 0.0000472900000000, -0.0001594400000000 ] - [ 0.0002218600000000, -0.0001474400000000, -0.0002561600000000 ] - [ -0.0094821200000000, -0.0092333700000000, 0.0126371900000000 ] - [ 0.0002842800000000, 0.0006210600000000, 0.0002677700000000 ] - [ 0.0001407500000000, 0.0003164400000000, 0.0003833600000000 ] - [ 0.0000770500000000, 0.0002536100000000, 0.0003248600000000 ] - [ -0.0011707000000000, 0.0008105200000000, -0.0007168900000000 ] - [ -0.0005525700000000, 0.0005044700000000, -0.0006434000000000 ] - [ -0.0000795800000000, 0.0002231200000000, -0.0001831100000000 ] - [ -0.0000762900000000, 0.0002272600000000, -0.0002039200000000 ] - [ 0.0001546500000000, -0.0001882800000000, 0.0000940100000000 ] - [ 0.0009559600000000, 0.0013536600000000, 0.0010054800000000 ] - [ 0.0001060800000000, -0.0001204000000000, 0.0002269300000000 ] - [ 0.0001791000000000, -0.0003860300000000, 0.0003060200000000 ] - [ -0.0002140900000000, -0.0000635600000000, -0.0002447100000000 ] - [ 0.0000109600000000, -0.0001711400000000, -0.0002616700000000 ] - [ -0.0003061200000000, -0.0001512400000000, 0.0000651400000000 ] - [ 0.0000101300000000, -0.0001584600000000, -0.0001865400000000 ] - [ -0.0005525700000000, -0.0005044700000000, -0.0006434000000000 ] - [ -0.0011707000000000, -0.0008105200000000, -0.0007168900000000 ] - [ -0.0000762900000000, -0.0002272600000000, -0.0002039200000000 ] - [ -0.0000795800000000, -0.0002231200000000, -0.0001831100000000 ] - [ -0.0094821200000000, 0.0092333700000000, 0.0126371900000000 ] - [ 0.0002842800000000, -0.0006210600000000, 0.0002677700000000 ] - [ 0.0001407500000000, -0.0003164400000000, 0.0003833600000000 ] - [ 0.0000770500000000, -0.0002536100000000, 0.0003248600000000 ] - [ -0.0002140900000000, 0.0000635600000000, -0.0002447100000000 ] - [ 0.0000109600000000, 0.0001711400000000, -0.0002616700000000 ] - [ -0.0003061200000000, 0.0001512400000000, 0.0000651400000000 ] - [ 0.0000101300000000, 0.0001584600000000, -0.0001865400000000 ] - [ 0.0009559600000000, -0.0013536600000000, 0.0010054800000000 ] - [ 0.0001546500000000, 0.0001882800000000, 0.0000940100000000 ] - [ 0.0001791000000000, 0.0003860300000000, 0.0003060200000000 ] - [ 0.0001060800000000, 0.0001204000000000, 0.0002269300000000 ] - [ 0.0022917600000000, 0.0000000000000000, 0.0009476100000000 ] - [ 0.0002579500000000, 0.0000000000000000, -0.0002390700000000 ] - [ 0.0001939400000000, 0.0000000000000000, -0.0005326800000000 ] - [ 0.0001855700000000, 0.0000000000000000, -0.0004372700000000 ] - [ 0.0006862400000000, -0.0010052800000000, -0.0000328300000000 ] - [ 0.0006862400000000, 0.0010052800000000, -0.0000328300000000 ] - [ -0.0001265000000000, 0.0000081500000000, 0.0002981500000000 ] - [ -0.0001265000000000, -0.0000081500000000, 0.0002981500000000 ] - [ -0.0000600100000000, 0.0003294900000000, 0.0000572000000000 ] - [ -0.0000600100000000, -0.0003294900000000, 0.0000572000000000 ] - [ -0.0001175200000000, 0.0001525800000000, -0.0005498900000000 ] - [ -0.0001175200000000, -0.0001525800000000, -0.0005498900000000 ] - [ -0.0011252700000000, 0.0000000000000000, 0.0000750200000000 ] - [ 0.0000689400000000, 0.0000000000000000, 0.0003297600000000 ] - [ 0.0000514900000000, 0.0000000000000000, 0.0003036400000000 ] - [ 0.0000919200000000, 0.0000000000000000, 0.0003143100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000434500000000, 0.0287919300000000, -0.0005073600000000 ] - [ -0.0000305100000000, -0.0024064900000000, -0.0001623700000000 ] - [ -0.0000280200000000, 0.0008797100000000, -0.0001501100000000 ] - [ -0.0000288500000000, -0.0007892200000000, -0.0001515600000000 ] - [ -0.0003761600000000, -0.0007344400000000, 0.0002323300000000 ] - [ 0.0004315500000000, -0.0007379800000000, 0.0000725100000000 ] - [ -0.0000041700000000, -0.0000161500000000, 0.0001342800000000 ] - [ 0.0000641800000000, -0.0000190100000000, 0.0001843500000000 ] - [ 0.0007421500000000, -0.0026642000000000, 0.0025750500000000 ] - [ -0.0006714400000000, -0.0026539100000000, -0.0028761700000000 ] - [ 0.0002355900000000, -0.0001786500000000, -0.0008112000000000 ] - [ -0.0001790800000000, -0.0001911200000000, 0.0005100400000000 ] - [ -0.0000305700000000, 0.0015103400000000, 0.0001572000000000 ] - [ -0.0000298700000000, -0.0008496700000000, 0.0001562200000000 ] - [ -0.0000312500000000, 0.0008364300000000, 0.0001568800000000 ] - [ -0.0000302200000000, -0.0007319100000000, 0.0001571000000000 ] - [ -0.0001110700000000, -0.0412125500000000, -0.0002538000000000 ] - [ -0.0001234100000000, 0.0003768000000000, -0.0003362500000000 ] - [ -0.0001226900000000, -0.0000940200000000, -0.0003426900000000 ] - [ -0.0001225300000000, 0.0000824000000000, -0.0003428300000000 ] - [ 0.0002358900000000, 0.0001053700000000, 0.0003830100000000 ] - [ 0.0000086300000000, 0.0001063200000000, 0.0002993000000000 ] - [ 0.0001353600000000, 0.0000020700000000, 0.0003178600000000 ] - [ 0.0001101200000000, 0.0000030000000000, 0.0003599700000000 ] - [ 0.0001571100000000, 0.0000747900000000, 0.0001417300000000 ] - [ 0.0000897600000000, 0.0000789300000000, -0.0008250100000000 ] - [ -0.0000697500000000, 0.0000762400000000, -0.0010557100000000 ] - [ 0.0003138800000000, 0.0000773500000000, 0.0003694900000000 ] - [ -0.0001230900000000, -0.0001765900000000, 0.0003404300000000 ] - [ -0.0001234000000000, 0.0001561000000000, 0.0003404800000000 ] - [ -0.0001233800000000, -0.0001529600000000, 0.0003381900000000 ] - [ -0.0001234400000000, 0.0000864400000000, 0.0003387500000000 ] - [ -0.0040095100000000, 0.0033344900000000, -0.0154343500000000 ] - [ -0.0006765000000000, 0.0006987800000000, -0.0002538700000000 ] - [ -0.0001505500000000, -0.0002693200000000, -0.0002674600000000 ] - [ -0.0003935300000000, 0.0001296200000000, -0.0004069300000000 ] - [ 0.0010315300000000, 0.0001935900000000, 0.0002383100000000 ] - [ 0.0002913600000000, 0.0001891500000000, 0.0003588900000000 ] - [ 0.0002914000000000, -0.0000822100000000, 0.0003584100000000 ] - [ 0.0002778300000000, -0.0000284300000000, 0.0003413500000000 ] - [ -0.0006180900000000, 0.0009969800000000, -0.0005483300000000 ] - [ 0.0009413500000000, 0.0001626400000000, 0.0003206100000000 ] - [ 0.0001563400000000, 0.0002200100000000, -0.0002833900000000 ] - [ 0.0003637200000000, -0.0000601600000000, -0.0004287400000000 ] - [ -0.0006683000000000, -0.0003098000000000, 0.0004577200000000 ] - [ -0.0000973100000000, 0.0003019500000000, 0.0003065000000000 ] - [ -0.0004679300000000, -0.0001485500000000, 0.0002801700000000 ] - [ -0.0001143200000000, 0.0002471000000000, 0.0004034200000000 ] - [ 0.0002692200000000, 0.0003060500000000, 0.0003367700000000 ] - [ -0.0004693300000000, 0.0003113900000000, 0.0004585300000000 ] - [ 0.0002810000000000, 0.0000893900000000, 0.0003509900000000 ] - [ 0.0002660100000000, 0.0000373600000000, 0.0003341200000000 ] - [ 0.0035558500000000, 0.0034749600000000, 0.0149237900000000 ] - [ 0.0001178500000000, 0.0008198100000000, -0.0004382800000000 ] - [ -0.0004100900000000, -0.0001522600000000, -0.0004288400000000 ] - [ -0.0001664000000000, 0.0002482300000000, -0.0002893600000000 ] - [ 0.0001118600000000, -0.0004282900000000, 0.0002355900000000 ] - [ -0.0004607900000000, 0.0001827600000000, 0.0003873500000000 ] - [ -0.0000913900000000, -0.0002660100000000, 0.0004137700000000 ] - [ -0.0004446600000000, 0.0001279700000000, 0.0002901400000000 ] - [ -0.0003925000000000, 0.0000435600000000, -0.0010177200000000 ] - [ 0.0011668400000000, 0.0008707000000000, -0.0001466100000000 ] - [ 0.0001955300000000, -0.0001810100000000, -0.0002687400000000 ] - [ 0.0004056800000000, 0.0001050700000000, -0.0004126300000000 ] - [ 0.0100288900000000, 0.0031003200000000, -0.0101903400000000 ] - [ 0.0003667300000000, 0.0009790800000000, 0.0005554800000000 ] - [ -0.0000260400000000, 0.0000589500000000, 0.0002131600000000 ] - [ 0.0001374700000000, 0.0003907000000000, 0.0002836400000000 ] - [ -0.0003486100000000, 0.0001897700000000, -0.0003462500000000 ] - [ -0.0001406800000000, 0.0005106300000000, -0.0003587600000000 ] - [ -0.0000543900000000, 0.0001931200000000, -0.0002483100000000 ] - [ -0.0000663800000000, 0.0002665400000000, -0.0002607600000000 ] - [ 0.0006731500000000, 0.0006571300000000, -0.0003865600000000 ] - [ -0.0003937800000000, 0.0000702200000000, 0.0017590100000000 ] - [ -0.0000247500000000, -0.0000898700000000, 0.0003443100000000 ] - [ 0.0000922600000000, -0.0002536900000000, -0.0001003400000000 ] - [ 0.0004205900000000, -0.0005691600000000, -0.0002380600000000 ] - [ -0.0000950000000000, -0.0000081800000000, -0.0002246300000000 ] - [ 0.0002814700000000, -0.0004831600000000, -0.0004236500000000 ] - [ -0.0001164500000000, -0.0000065800000000, -0.0001173700000000 ] - [ 0.0000222300000000, 0.0000525100000000, -0.0001435600000000 ] - [ 0.0002326700000000, -0.0002654400000000, -0.0001551800000000 ] - [ -0.0000529700000000, -0.0001923400000000, -0.0002461200000000 ] - [ -0.0000635600000000, -0.0002638200000000, -0.0002574100000000 ] - [ -0.0100723700000000, 0.0026547100000000, 0.0107989800000000 ] - [ -0.0002479800000000, 0.0005222400000000, -0.0000479100000000 ] - [ 0.0001437500000000, -0.0003980600000000, 0.0002874500000000 ] - [ -0.0000190600000000, -0.0000657500000000, 0.0002175300000000 ] - [ -0.0003042200000000, -0.0001116600000000, -0.0002669400000000 ] - [ 0.0002121000000000, 0.0004483600000000, -0.0002794700000000 ] - [ -0.0001609200000000, -0.0000246800000000, -0.0000809200000000 ] - [ 0.0002356400000000, 0.0004502900000000, -0.0003864500000000 ] - [ 0.0002769900000000, 0.0005343300000000, -0.0012702900000000 ] - [ -0.0007857900000000, 0.0011087300000000, 0.0008856000000000 ] - [ -0.0002113200000000, 0.0001972200000000, 0.0005967600000000 ] - [ -0.0000957800000000, 0.0003696300000000, 0.0001580100000000 ] - [ 0.0001426300000000, 0.0014120000000000, -0.0003545200000000 ] - [ 0.0001446000000000, -0.0005646700000000, -0.0003517200000000 ] - [ 0.0001436900000000, 0.0001180700000000, -0.0003478500000000 ] - [ 0.0001437100000000, -0.0001148500000000, -0.0003487700000000 ] - [ 0.0003567300000000, -0.0005921500000000, -0.0000911800000000 ] - [ -0.0006489700000000, -0.0005971800000000, 0.0007888800000000 ] - [ -0.0000262400000000, -0.0000059200000000, 0.0004959700000000 ] - [ -0.0002607800000000, -0.0000054500000000, 0.0002060500000000 ] - [ -0.0005871200000000, -0.0006434200000000, -0.0009237300000000 ] - [ 0.0003040700000000, -0.0006489200000000, 0.0002263900000000 ] - [ -0.0003489200000000, -0.0000412300000000, -0.0000860400000000 ] - [ 0.0000591000000000, -0.0000403100000000, -0.0006101900000000 ] - [ 0.0001256000000000, 0.0013626500000000, 0.0003556700000000 ] - [ 0.0001425700000000, -0.0005369600000000, 0.0003481900000000 ] - [ 0.0001444500000000, 0.0002177300000000, 0.0003511400000000 ] - [ 0.0001440200000000, -0.0001424000000000, 0.0003498100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0345329700000000, 0.0000000000000000, 0.1759335200000000 ] - [ 0.0005789200000000, 0.0000000000000000, 0.0020711400000000 ] - [ -0.0007733600000000, 0.0000000000000000, -0.0035411700000000 ] - [ -0.0004234900000000, 0.0000000000000000, -0.0020953300000000 ] - [ 0.0015937700000000, 0.0006627700000000, 0.0025452200000000 ] - [ 0.0015937700000000, -0.0006627700000000, 0.0025452200000000 ] - [ -0.0002469300000000, -0.0001976400000000, -0.0012881500000000 ] - [ -0.0002469300000000, 0.0001976400000000, -0.0012881500000000 ] - [ -0.0031528500000000, 0.0085178500000000, -0.0011858700000000 ] - [ -0.0031528500000000, -0.0085178500000000, -0.0011858700000000 ] - [ 0.0009549500000000, -0.0020816500000000, -0.0028233100000000 ] - [ 0.0009549500000000, 0.0020816500000000, -0.0028233100000000 ] - [ -0.0002183100000000, 0.0000000000000000, -0.0000163600000000 ] - [ -0.0001088400000000, 0.0000000000000000, 0.0003608500000000 ] - [ 0.0008208100000000, 0.0000000000000000, -0.0007118000000000 ] - [ 0.0000294100000000, 0.0000000000000000, -0.0002472800000000 ] - [ 0.0378109300000000, 0.0000000000000000, -0.2005555400000000 ] - [ 0.0000312000000000, 0.0000000000000000, -0.0016405600000000 ] - [ -0.0003313600000000, 0.0000000000000000, 0.0010083700000000 ] - [ -0.0002336400000000, 0.0000000000000000, 0.0004914600000000 ] - [ 0.0003452000000000, 0.0000413700000000, -0.0007949300000000 ] - [ 0.0003452000000000, -0.0000413700000000, -0.0007949300000000 ] - [ -0.0000046000000000, -0.0000207400000000, 0.0010058100000000 ] - [ -0.0000046000000000, 0.0000207400000000, 0.0010058100000000 ] - [ 0.0000906400000000, 0.0007148300000000, 0.0006884600000000 ] - [ 0.0000906400000000, -0.0007148300000000, 0.0006884600000000 ] - [ 0.0006030100000000, -0.0004821000000000, 0.0006867600000000 ] - [ 0.0006030100000000, 0.0004821000000000, 0.0006867600000000 ] - [ -0.0001978100000000, 0.0000000000000000, 0.0002329700000000 ] - [ -0.0000823800000000, 0.0000000000000000, 0.0002683000000000 ] - [ -0.0000351800000000, 0.0000000000000000, 0.0008892200000000 ] - [ -0.0001059500000000, 0.0000000000000000, 0.0005304400000000 ] - [ 0.0061583000000000, -0.0098727700000000, 0.0095956900000000 ] - [ -0.0005471500000000, 0.0005524600000000, -0.0007436600000000 ] - [ -0.0002588000000000, -0.0001258200000000, 0.0002334600000000 ] - [ -0.0002214400000000, -0.0002105600000000, 0.0000050600000000 ] - [ -0.0012226800000000, -0.0013385800000000, -0.0004905500000000 ] - [ 0.0000802200000000, -0.0001042400000000, 0.0000206200000000 ] - [ 0.0004395100000000, 0.0000832000000000, 0.0006953100000000 ] - [ 0.0003398200000000, -0.0000397200000000, 0.0005868100000000 ] - [ 0.0016915400000000, -0.0013109100000000, -0.0002272900000000 ] - [ 0.0014092100000000, 0.0019829700000000, 0.0000157800000000 ] - [ -0.0002204100000000, 0.0006146500000000, -0.0001019200000000 ] - [ 0.0001777200000000, -0.0001589700000000, 0.0002797400000000 ] - [ -0.0007752900000000, 0.0000639800000000, 0.0004595500000000 ] - [ -0.0004482800000000, -0.0001155700000000, 0.0003001100000000 ] - [ -0.0002166600000000, -0.0000103700000000, 0.0005241800000000 ] - [ -0.0001301600000000, 0.0001506400000000, 0.0004804300000000 ] - [ 0.0000802200000000, 0.0001042400000000, 0.0000206200000000 ] - [ -0.0012226800000000, 0.0013385800000000, -0.0004905500000000 ] - [ 0.0003398200000000, 0.0000397200000000, 0.0005868100000000 ] - [ 0.0004395100000000, -0.0000832000000000, 0.0006953100000000 ] - [ 0.0061583000000000, 0.0098727700000000, 0.0095956900000000 ] - [ -0.0005471500000000, -0.0005524600000000, -0.0007436600000000 ] - [ -0.0002588000000000, 0.0001258200000000, 0.0002334600000000 ] - [ -0.0002214400000000, 0.0002105600000000, 0.0000050600000000 ] - [ -0.0007752900000000, -0.0000639800000000, 0.0004595500000000 ] - [ -0.0004482800000000, 0.0001155700000000, 0.0003001100000000 ] - [ -0.0002166600000000, 0.0000103700000000, 0.0005241800000000 ] - [ -0.0001301600000000, -0.0001506400000000, 0.0004804300000000 ] - [ 0.0014092100000000, -0.0019829700000000, 0.0000157800000000 ] - [ 0.0016915400000000, 0.0013109100000000, -0.0002272900000000 ] - [ 0.0001777200000000, 0.0001589700000000, 0.0002797400000000 ] - [ -0.0002204100000000, -0.0006146500000000, -0.0001019200000000 ] - [ -0.0074160800000000, -0.0058370100000000, -0.0007835600000000 ] - [ -0.0000313000000000, 0.0003111300000000, -0.0004700200000000 ] - [ 0.0004325900000000, 0.0006082500000000, 0.0010479400000000 ] - [ 0.0002356900000000, 0.0003848900000000, 0.0008060600000000 ] - [ -0.0008091900000000, 0.0006552400000000, -0.0011639600000000 ] - [ -0.0003210700000000, 0.0004046500000000, -0.0008984800000000 ] - [ 0.0000350800000000, 0.0001235100000000, 0.0001892100000000 ] - [ 0.0000461100000000, 0.0001049800000000, 0.0001215300000000 ] - [ -0.0008302900000000, -0.0013682600000000, 0.0008233000000000 ] - [ 0.0006366500000000, 0.0041217300000000, 0.0029693800000000 ] - [ 0.0001179800000000, 0.0001829900000000, 0.0004573800000000 ] - [ -0.0004768200000000, -0.0014560900000000, 0.0018794000000000 ] - [ 0.0005907000000000, -0.0002425100000000, 0.0000037800000000 ] - [ 0.0002737200000000, -0.0004129100000000, -0.0002439400000000 ] - [ -0.0006257200000000, -0.0001666700000000, 0.0001616600000000 ] - [ -0.0001746300000000, -0.0000917800000000, -0.0001642600000000 ] - [ -0.0003210700000000, -0.0004046500000000, -0.0008984800000000 ] - [ -0.0008091900000000, -0.0006552400000000, -0.0011639600000000 ] - [ 0.0000461100000000, -0.0001049800000000, 0.0001215300000000 ] - [ 0.0000350800000000, -0.0001235100000000, 0.0001892100000000 ] - [ -0.0074160800000000, 0.0058370100000000, -0.0007835600000000 ] - [ -0.0000313000000000, -0.0003111300000000, -0.0004700200000000 ] - [ 0.0004325900000000, -0.0006082500000000, 0.0010479400000000 ] - [ 0.0002356900000000, -0.0003848900000000, 0.0008060600000000 ] - [ 0.0005907000000000, 0.0002425100000000, 0.0000037800000000 ] - [ 0.0002737200000000, 0.0004129100000000, -0.0002439400000000 ] - [ -0.0006257200000000, 0.0001666700000000, 0.0001616600000000 ] - [ -0.0001746300000000, 0.0000917800000000, -0.0001642600000000 ] - [ 0.0006366500000000, -0.0041217300000000, 0.0029693800000000 ] - [ -0.0008302900000000, 0.0013682600000000, 0.0008233000000000 ] - [ -0.0004768200000000, 0.0014560900000000, 0.0018794000000000 ] - [ 0.0001179800000000, -0.0001829900000000, 0.0004573800000000 ] - [ -0.0017020700000000, 0.0000000000000000, 0.0020106300000000 ] - [ -0.0000675500000000, 0.0000000000000000, 0.0004402500000000 ] - [ 0.0002147400000000, 0.0000000000000000, -0.0012039100000000 ] - [ 0.0002224500000000, 0.0000000000000000, -0.0008669600000000 ] - [ 0.0008062900000000, -0.0011870600000000, 0.0005599100000000 ] - [ 0.0008062900000000, 0.0011870600000000, 0.0005599100000000 ] - [ -0.0003905900000000, 0.0001101900000000, -0.0002971200000000 ] - [ -0.0003905900000000, -0.0001101900000000, -0.0002971200000000 ] - [ -0.0012461400000000, -0.0015138300000000, -0.0008400200000000 ] - [ -0.0012461400000000, 0.0015138300000000, -0.0008400200000000 ] - [ 0.0003695000000000, 0.0003795500000000, -0.0011345100000000 ] - [ 0.0003695000000000, -0.0003795500000000, -0.0011345100000000 ] - [ 0.0034891600000000, 0.0000000000000000, -0.0003879800000000 ] - [ 0.0004808400000000, 0.0000000000000000, 0.0008429600000000 ] - [ -0.0001929200000000, 0.0000000000000000, -0.0007392700000000 ] - [ 0.0000051300000000, 0.0000000000000000, -0.0000559700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0317670100000000, 0.0000000000000000, -0.1659070500000000 ] - [ -0.0006370200000000, 0.0000000000000000, -0.0023796300000000 ] - [ 0.0007163300000000, 0.0000000000000000, 0.0032352500000000 ] - [ 0.0003625200000000, 0.0000000000000000, 0.0017831200000000 ] - [ -0.0015253200000000, -0.0006465100000000, -0.0022334800000000 ] - [ -0.0015253200000000, 0.0006465100000000, -0.0022334800000000 ] - [ 0.0003073800000000, 0.0001977200000000, 0.0016004200000000 ] - [ 0.0003073800000000, -0.0001977200000000, 0.0016004200000000 ] - [ 0.0032368500000000, -0.0085514100000000, 0.0008487800000000 ] - [ 0.0032368500000000, 0.0085514100000000, 0.0008487800000000 ] - [ -0.0008905100000000, 0.0020685800000000, 0.0025116200000000 ] - [ -0.0008905100000000, -0.0020685800000000, 0.0025116200000000 ] - [ 0.0001559200000000, 0.0000000000000000, 0.0003379700000000 ] - [ 0.0000455300000000, 0.0000000000000000, -0.0000441900000000 ] - [ -0.0008861800000000, 0.0000000000000000, 0.0010161000000000 ] - [ -0.0000907000000000, 0.0000000000000000, 0.0005531500000000 ] - [ -0.0356529700000000, 0.0000000000000000, 0.1896900600000000 ] - [ -0.0002763100000000, 0.0000000000000000, 0.0009578500000000 ] - [ 0.0000865000000000, 0.0000000000000000, -0.0016948000000000 ] - [ -0.0000107800000000, 0.0000000000000000, -0.0011784300000000 ] - [ -0.0001007400000000, -0.0000431800000000, 0.0014763100000000 ] - [ -0.0001007400000000, 0.0000431800000000, 0.0014763100000000 ] - [ 0.0002490000000000, 0.0000203500000000, -0.0003209300000000 ] - [ 0.0002490000000000, -0.0000203500000000, -0.0003209300000000 ] - [ 0.0001534500000000, -0.0007113100000000, -0.0013761500000000 ] - [ 0.0001534500000000, 0.0007113100000000, -0.0013761500000000 ] - [ -0.0003597700000000, 0.0004837100000000, -0.0013695300000000 ] - [ -0.0003597700000000, -0.0004837100000000, -0.0013695300000000 ] - [ -0.0000462600000000, 0.0000000000000000, 0.0004569000000000 ] - [ -0.0001626500000000, 0.0000000000000000, 0.0004197900000000 ] - [ -0.0002109100000000, 0.0000000000000000, -0.0002097200000000 ] - [ -0.0001399000000000, 0.0000000000000000, 0.0001500400000000 ] - [ -0.0065858000000000, 0.0095596400000000, -0.0101386800000000 ] - [ -0.0000106300000000, -0.0006724000000000, 0.0000474800000000 ] - [ -0.0002985800000000, 0.0000066800000000, -0.0009299600000000 ] - [ -0.0003359300000000, 0.0000912500000000, -0.0007008600000000 ] - [ 0.0017652300000000, 0.0012069400000000, 0.0011894800000000 ] - [ 0.0004784000000000, -0.0000120300000000, 0.0006750800000000 ] - [ 0.0001178300000000, -0.0002025300000000, -0.0000015100000000 ] - [ 0.0002177800000000, -0.0000791500000000, 0.0001068000000000 ] - [ -0.0011369400000000, 0.0014318600000000, -0.0004670000000000 ] - [ -0.0008682000000000, -0.0018744700000000, -0.0007103600000000 ] - [ 0.0007760000000000, -0.0004939700000000, -0.0005951400000000 ] - [ 0.0003793300000000, 0.0002753700000000, -0.0009739800000000 ] - [ 0.0002182600000000, 0.0000556300000000, 0.0002320200000000 ] - [ -0.0001081100000000, 0.0002354000000000, 0.0003929200000000 ] - [ -0.0003400600000000, 0.0001292200000000, 0.0001717000000000 ] - [ -0.0004262300000000, -0.0000307400000000, 0.0002150600000000 ] - [ 0.0004784000000000, 0.0000120300000000, 0.0006750800000000 ] - [ 0.0017652300000000, -0.0012069400000000, 0.0011894800000000 ] - [ 0.0002177800000000, 0.0000791500000000, 0.0001068000000000 ] - [ 0.0001178300000000, 0.0002025300000000, -0.0000015100000000 ] - [ -0.0065858000000000, -0.0095596400000000, -0.0101386800000000 ] - [ -0.0000106300000000, 0.0006724000000000, 0.0000474800000000 ] - [ -0.0002985800000000, -0.0000066800000000, -0.0009299600000000 ] - [ -0.0003359300000000, -0.0000912500000000, -0.0007008600000000 ] - [ 0.0002182600000000, -0.0000556300000000, 0.0002320200000000 ] - [ -0.0001081100000000, -0.0002354000000000, 0.0003929200000000 ] - [ -0.0003400600000000, -0.0001292200000000, 0.0001717000000000 ] - [ -0.0004262300000000, 0.0000307400000000, 0.0002150600000000 ] - [ -0.0008682000000000, 0.0018744700000000, -0.0007103600000000 ] - [ -0.0011369400000000, -0.0014318600000000, -0.0004670000000000 ] - [ 0.0003793300000000, -0.0002753700000000, -0.0009739800000000 ] - [ 0.0007760000000000, 0.0004939700000000, -0.0005951400000000 ] - [ 0.0075182100000000, 0.0062765100000000, 0.0011973200000000 ] - [ 0.0001481500000000, 0.0001420200000000, 0.0009738800000000 ] - [ -0.0003157900000000, -0.0001531900000000, -0.0005452000000000 ] - [ -0.0001166900000000, 0.0000718200000000, -0.0003021200000000 ] - [ 0.0006938600000000, -0.0002016700000000, 0.0006605600000000 ] - [ 0.0002009300000000, 0.0000550500000000, 0.0003922600000000 ] - [ -0.0001530100000000, 0.0003323200000000, -0.0006945400000000 ] - [ -0.0001645200000000, 0.0003515600000000, -0.0006276600000000 ] - [ 0.0007095000000000, 0.0009116700000000, -0.0003153900000000 ] - [ -0.0007480300000000, -0.0046370600000000, -0.0025119100000000 ] - [ -0.0002353700000000, -0.0006368300000000, 0.0000435000000000 ] - [ 0.0003582900000000, 0.0009921400000000, -0.0013711200000000 ] - [ -0.0004710200000000, -0.0002150800000000, -0.0005110600000000 ] - [ -0.0001549300000000, -0.0000437900000000, -0.0002623300000000 ] - [ 0.0007468900000000, -0.0002898900000000, -0.0006651700000000 ] - [ 0.0002928300000000, -0.0003635300000000, -0.0003383900000000 ] - [ 0.0002009300000000, -0.0000550500000000, 0.0003922600000000 ] - [ 0.0006938600000000, 0.0002016700000000, 0.0006605600000000 ] - [ -0.0001645200000000, -0.0003515600000000, -0.0006276600000000 ] - [ -0.0001530100000000, -0.0003323200000000, -0.0006945400000000 ] - [ 0.0075182100000000, -0.0062765100000000, 0.0011973200000000 ] - [ 0.0001481500000000, -0.0001420200000000, 0.0009738800000000 ] - [ -0.0003157900000000, 0.0001531900000000, -0.0005452000000000 ] - [ -0.0001166900000000, -0.0000718200000000, -0.0003021200000000 ] - [ -0.0004710200000000, 0.0002150800000000, -0.0005110600000000 ] - [ -0.0001549300000000, 0.0000437900000000, -0.0002623300000000 ] - [ 0.0007468900000000, 0.0002898900000000, -0.0006651700000000 ] - [ 0.0002928300000000, 0.0003635300000000, -0.0003383900000000 ] - [ -0.0007480300000000, 0.0046370600000000, -0.0025119100000000 ] - [ 0.0007095000000000, -0.0009116700000000, -0.0003153900000000 ] - [ 0.0003582900000000, -0.0009921400000000, -0.0013711200000000 ] - [ -0.0002353700000000, 0.0006368300000000, 0.0000435000000000 ] - [ 0.0019687700000000, 0.0000000000000000, -0.0027272600000000 ] - [ 0.0003562400000000, 0.0000000000000000, -0.0011414500000000 ] - [ 0.0000755600000000, 0.0000000000000000, 0.0005049500000000 ] - [ 0.0000659700000000, 0.0000000000000000, 0.0001680900000000 ] - [ -0.0010965000000000, 0.0011914200000000, 0.0001426700000000 ] - [ -0.0010965000000000, -0.0011914200000000, 0.0001426700000000 ] - [ 0.0001039600000000, -0.0001111400000000, 0.0009948000000000 ] - [ 0.0001039600000000, 0.0001111400000000, 0.0009948000000000 ] - [ 0.0009575200000000, 0.0015134900000000, 0.0001446400000000 ] - [ 0.0009575200000000, -0.0015134900000000, 0.0001446400000000 ] - [ -0.0006588800000000, -0.0003819500000000, 0.0004359700000000 ] - [ -0.0006588800000000, 0.0003819500000000, 0.0004359700000000 ] - [ -0.0031066700000000, 0.0000000000000000, 0.0009839600000000 ] - [ -0.0001940200000000, 0.0000000000000000, -0.0001476500000000 ] - [ 0.0004763100000000, 0.0000000000000000, 0.0014368100000000 ] - [ 0.0002814200000000, 0.0000000000000000, 0.0007545900000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0874384200000000, -0.0620255500000000, -0.0203973300000000 ] - [ 0.0025861900000000, 0.0033332200000000, 0.0004812300000000 ] - [ 0.0001389400000000, -0.0005354300000000, -0.0003460500000000 ] - [ 0.0000503600000000, 0.0005138200000000, -0.0003217300000000 ] - [ -0.0013460900000000, 0.0003794500000000, 0.0000670300000000 ] - [ -0.0053284900000000, 0.0021948100000000, 0.0022571000000000 ] - [ -0.0001196100000000, -0.0001021200000000, -0.0000800100000000 ] - [ -0.0004944500000000, 0.0002653000000000, -0.0006066200000000 ] - [ 0.0009435800000000, 0.0021794100000000, -0.0021341200000000 ] - [ 0.0014201200000000, -0.0013874300000000, -0.0005865600000000 ] - [ 0.0003712100000000, 0.0016660800000000, 0.0020040300000000 ] - [ 0.0027706700000000, -0.0001108800000000, -0.0000423600000000 ] - [ -0.0068593700000000, -0.0040439400000000, -0.0002428600000000 ] - [ -0.0012108500000000, 0.0018363800000000, 0.0000081700000000 ] - [ -0.0005020500000000, -0.0007049700000000, 0.0003071800000000 ] - [ -0.0002317400000000, 0.0006186200000000, 0.0003578300000000 ] - [ -0.0017190000000000, -0.0037863100000000, 0.0060226500000000 ] - [ -0.0003998500000000, -0.0003959800000000, -0.0006073800000000 ] - [ -0.0001994700000000, 0.0001276500000000, -0.0003233700000000 ] - [ -0.0001661300000000, -0.0001132900000000, -0.0002866600000000 ] - [ 0.0002520000000000, -0.0000096300000000, 0.0001416500000000 ] - [ 0.0020883100000000, -0.0007548800000000, -0.0011614400000000 ] - [ 0.0001121100000000, 0.0000025500000000, 0.0004025100000000 ] - [ 0.0001184800000000, -0.0000112900000000, 0.0005020100000000 ] - [ -0.0001317100000000, -0.0008919500000000, -0.0017563000000000 ] - [ -0.0001714900000000, 0.0006654800000000, -0.0014845500000000 ] - [ 0.0001814500000000, -0.0001262800000000, 0.0001572200000000 ] - [ 0.0000770600000000, 0.0000837000000000, -0.0002378000000000 ] - [ 0.0000763800000000, 0.0001888100000000, 0.0002793700000000 ] - [ -0.0000793700000000, -0.0001635400000000, 0.0001934100000000 ] - [ 0.0005662300000000, 0.0003909400000000, 0.0008393400000000 ] - [ 0.0000622100000000, -0.0001797200000000, 0.0005097200000000 ] - [ -0.0929501500000000, 0.0778411700000000, 0.0006259100000000 ] - [ -0.0001868200000000, -0.0007724700000000, -0.0003500400000000 ] - [ -0.0004839300000000, 0.0001295300000000, -0.0003089100000000 ] - [ -0.0002672300000000, -0.0001677300000000, -0.0003103300000000 ] - [ 0.0004433400000000, 0.0005672900000000, 0.0002416300000000 ] - [ 0.0004413400000000, -0.0006050500000000, -0.0002261700000000 ] - [ 0.0002494300000000, 0.0000577600000000, 0.0004117200000000 ] - [ 0.0002492700000000, -0.0001379800000000, 0.0004504300000000 ] - [ 0.0006885100000000, -0.0004570100000000, -0.0002567200000000 ] - [ -0.0000945600000000, 0.0008591600000000, 0.0000284000000000 ] - [ 0.0006883200000000, -0.0004588600000000, -0.0005476100000000 ] - [ -0.0000939800000000, 0.0007090000000000, -0.0006783400000000 ] - [ 0.0020279300000000, 0.0015762200000000, 0.0003279900000000 ] - [ -0.0001047500000000, -0.0000470700000000, 0.0003950700000000 ] - [ 0.0000119400000000, 0.0002885100000000, 0.0004142300000000 ] - [ -0.0002472300000000, -0.0000047700000000, 0.0003086500000000 ] - [ 0.0004400200000000, -0.0002496700000000, 0.0002584200000000 ] - [ 0.0040093900000000, -0.0016094700000000, -0.0026960800000000 ] - [ 0.0002242400000000, 0.0000227900000000, 0.0003690600000000 ] - [ 0.0003665000000000, -0.0000229300000000, 0.0005780900000000 ] - [ -0.0109129500000000, 0.0008609100000000, 0.0013999600000000 ] - [ -0.0023802000000000, -0.0025936400000000, -0.0003822900000000 ] - [ -0.0003098100000000, 0.0001272000000000, -0.0003026200000000 ] - [ -0.0004258300000000, -0.0000732300000000, -0.0003107900000000 ] - [ 0.0012410600000000, -0.0005482400000000, 0.0002554800000000 ] - [ 0.0003360000000000, -0.0006524900000000, 0.0003676900000000 ] - [ -0.0001903000000000, -0.0000032900000000, 0.0003406500000000 ] - [ -0.0000635400000000, -0.0002625600000000, 0.0003742900000000 ] - [ 0.0000228400000000, -0.0006183300000000, 0.0003936400000000 ] - [ 0.0003819600000000, -0.0000059600000000, -0.0003816600000000 ] - [ 0.0003794100000000, -0.0002982400000000, -0.0009140100000000 ] - [ 0.0000272900000000, -0.0002537500000000, -0.0005097000000000 ] - [ 0.0040441100000000, 0.0009511700000000, 0.0017321200000000 ] - [ -0.0006421600000000, -0.0010832800000000, -0.0002883600000000 ] - [ 0.0001717200000000, 0.0003843400000000, 0.0003370500000000 ] - [ 0.0000306200000000, 0.0000743200000000, 0.0001941600000000 ] - [ 0.0012726500000000, -0.0001891800000000, 0.0000535000000000 ] - [ 0.0011276200000000, -0.0006891900000000, 0.0001251300000000 ] - [ 0.0000649800000000, 0.0002320800000000, -0.0002049000000000 ] - [ 0.0001419600000000, 0.0000443500000000, -0.0000922000000000 ] - [ -0.0006380100000000, -0.0008742800000000, 0.0006823100000000 ] - [ -0.0004302100000000, -0.0000689900000000, 0.0002780500000000 ] - [ -0.0005385800000000, -0.0007898500000000, 0.0002769000000000 ] - [ -0.0021647400000000, -0.0004239800000000, 0.0013071300000000 ] - [ 0.0000186400000000, 0.0005118900000000, -0.0000355000000000 ] - [ 0.0008303500000000, -0.0012735800000000, -0.0002050800000000 ] - [ -0.0000587800000000, -0.0000732000000000, -0.0002238000000000 ] - [ 0.0001451900000000, -0.0004684200000000, -0.0004938600000000 ] - [ 0.0001934200000000, -0.0004209100000000, -0.0002155300000000 ] - [ 0.0017568000000000, 0.0008312400000000, 0.0000469600000000 ] - [ 0.0000407200000000, -0.0002245700000000, -0.0002095100000000 ] - [ 0.0001500800000000, -0.0000708300000000, -0.0001029800000000 ] - [ 0.0099814600000000, -0.0099498900000000, 0.0109481600000000 ] - [ -0.0001006300000000, -0.0000440800000000, 0.0001881300000000 ] - [ 0.0000325900000000, -0.0001027400000000, 0.0001791100000000 ] - [ 0.0001625300000000, -0.0003552100000000, 0.0003543200000000 ] - [ 0.0035282400000000, 0.0019971000000000, 0.0008900700000000 ] - [ -0.0001534900000000, -0.0000948000000000, -0.0001372800000000 ] - [ 0.0002413600000000, 0.0005446800000000, -0.0006339100000000 ] - [ -0.0000825600000000, 0.0000592100000000, -0.0002021300000000 ] - [ -0.0004228200000000, 0.0002665000000000, 0.0006785700000000 ] - [ -0.0004398200000000, 0.0004491900000000, 0.0003596100000000 ] - [ -0.0006737000000000, -0.0002057900000000, -0.0007046400000000 ] - [ -0.0007757900000000, 0.0002339500000000, 0.0007767800000000 ] - [ -0.0016575600000000, -0.0007021700000000, -0.0017781100000000 ] - [ -0.0001542300000000, 0.0003836300000000, -0.0002325600000000 ] - [ -0.0002087600000000, -0.0002067200000000, -0.0002178100000000 ] - [ -0.0000230000000000, 0.0001950100000000, -0.0003523600000000 ] - [ -0.0016770600000000, 0.0015365700000000, 0.0010830500000000 ] - [ -0.0013566100000000, -0.0010754200000000, 0.0006794600000000 ] - [ -0.0003291400000000, 0.0000339200000000, 0.0002643100000000 ] - [ -0.0002800900000000, -0.0000313600000000, 0.0002884800000000 ] - [ 0.0006844100000000, 0.0002297100000000, -0.0000546600000000 ] - [ 0.0016655800000000, -0.0009608800000000, 0.0004956500000000 ] - [ 0.0000773800000000, 0.0000286100000000, -0.0004800600000000 ] - [ 0.0000369300000000, -0.0000030100000000, -0.0002661100000000 ] - [ 0.0012131800000000, -0.0010228900000000, 0.0012054300000000 ] - [ 0.0004100300000000, 0.0004633800000000, 0.0006398300000000 ] - [ 0.0006457500000000, -0.0006918700000000, -0.0004124700000000 ] - [ 0.0003278800000000, 0.0003464100000000, 0.0001981300000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0900838600000000, 0.0653358800000000, 0.0202517500000000 ] - [ -0.0026539800000000, -0.0033573700000000, -0.0007951300000000 ] - [ -0.0001988200000000, 0.0005392700000000, 0.0000357500000000 ] - [ -0.0001103100000000, -0.0005169200000000, 0.0000120200000000 ] - [ 0.0014074200000000, -0.0003844200000000, 0.0002474100000000 ] - [ 0.0053697700000000, -0.0021722000000000, -0.0019245800000000 ] - [ 0.0001799700000000, 0.0001006800000000, 0.0003886000000000 ] - [ 0.0005544600000000, -0.0002627800000000, 0.0009137100000000 ] - [ -0.0008839600000000, -0.0021731800000000, 0.0018199300000000 ] - [ -0.0013654500000000, 0.0013788100000000, 0.0002581600000000 ] - [ -0.0003126600000000, -0.0016710400000000, -0.0023188700000000 ] - [ -0.0027291100000000, 0.0000919500000000, -0.0002360600000000 ] - [ 0.0067604200000000, 0.0040219200000000, 0.0005360100000000 ] - [ 0.0011468600000000, -0.0018325500000000, 0.0003002800000000 ] - [ 0.0004387800000000, 0.0007040900000000, 0.0000072500000000 ] - [ 0.0001690000000000, -0.0006177800000000, -0.0000444500000000 ] - [ 0.0015463400000000, 0.0037807600000000, -0.0067204100000000 ] - [ 0.0001544400000000, 0.0003963800000000, -0.0000726400000000 ] - [ -0.0000457100000000, -0.0001306700000000, -0.0003610500000000 ] - [ -0.0000788500000000, 0.0001122900000000, -0.0003989900000000 ] - [ -0.0000077200000000, 0.0000131700000000, 0.0005402400000000 ] - [ -0.0018264500000000, 0.0007459400000000, 0.0018313600000000 ] - [ 0.0001321300000000, -0.0000008300000000, 0.0002820200000000 ] - [ 0.0001254900000000, 0.0000140700000000, 0.0001833900000000 ] - [ 0.0003789100000000, 0.0008929500000000, 0.0010758600000000 ] - [ 0.0004189400000000, -0.0006679400000000, 0.0007940900000000 ] - [ 0.0000648400000000, 0.0001232300000000, -0.0008392200000000 ] - [ 0.0001701300000000, -0.0000844400000000, -0.0004414900000000 ] - [ -0.0003217000000000, -0.0001860700000000, 0.0004017400000000 ] - [ -0.0001660200000000, 0.0001653800000000, 0.0004895900000000 ] - [ -0.0008079700000000, -0.0003869200000000, -0.0001492300000000 ] - [ -0.0003074100000000, 0.0001816600000000, 0.0001737700000000 ] - [ 0.0949389900000000, -0.0812302400000000, -0.0014615800000000 ] - [ -0.0003741900000000, 0.0006562300000000, -0.0003442900000000 ] - [ -0.0000758800000000, -0.0002473800000000, -0.0003851400000000 ] - [ -0.0002922400000000, 0.0000495900000000, -0.0003848000000000 ] - [ 0.0001127800000000, -0.0006846700000000, 0.0004515000000000 ] - [ 0.0001095200000000, 0.0004790500000000, 0.0009185000000000 ] - [ 0.0003067500000000, -0.0001769100000000, 0.0002839200000000 ] - [ 0.0003062000000000, 0.0000180200000000, 0.0002441300000000 ] - [ -0.0001293400000000, 0.0005759100000000, -0.0004371100000000 ] - [ 0.0006583500000000, -0.0007423500000000, -0.0007228900000000 ] - [ -0.0001299400000000, 0.0005790300000000, -0.0001472500000000 ] - [ 0.0006583200000000, -0.0005940400000000, -0.0000193600000000 ] - [ -0.0025759700000000, -0.0014487400000000, 0.0003682500000000 ] - [ -0.0004490800000000, 0.0001662700000000, 0.0003002800000000 ] - [ -0.0005673000000000, -0.0001690700000000, 0.0002805900000000 ] - [ -0.0003080700000000, 0.0001249000000000, 0.0003862500000000 ] - [ 0.0001151600000000, 0.0003695900000000, 0.0004367900000000 ] - [ -0.0034221500000000, 0.0017168900000000, 0.0033447200000000 ] - [ 0.0003318100000000, 0.0000968200000000, 0.0003253500000000 ] - [ 0.0001879900000000, 0.0001426800000000, 0.0001178300000000 ] - [ 0.0104257500000000, -0.0007730100000000, -0.0021207500000000 ] - [ 0.0018206900000000, 0.0027321700000000, -0.0003126600000000 ] - [ -0.0002502600000000, -0.0000093300000000, -0.0003919400000000 ] - [ -0.0001328600000000, 0.0001940300000000, -0.0003841100000000 ] - [ -0.0017886000000000, 0.0004220800000000, 0.0004406900000000 ] - [ -0.0008917600000000, 0.0005331900000000, 0.0003270300000000 ] - [ -0.0003652700000000, -0.0001155900000000, 0.0003546700000000 ] - [ -0.0004913700000000, 0.0001412900000000, 0.0003205300000000 ] - [ 0.0005359000000000, 0.0004976800000000, -0.0010883000000000 ] - [ 0.0001816900000000, -0.0001078000000000, -0.0003115100000000 ] - [ 0.0001798800000000, 0.0001802000000000, 0.0002211300000000 ] - [ 0.0005384000000000, 0.0001427200000000, -0.0001871300000000 ] - [ -0.0040580000000000, -0.0003954700000000, -0.0012189800000000 ] - [ 0.0007644900000000, 0.0015433200000000, 0.0007938800000000 ] - [ -0.0000523300000000, 0.0000720000000000, 0.0001653500000000 ] - [ 0.0000889100000000, 0.0003826200000000, 0.0003090800000000 ] - [ -0.0013902100000000, 0.0006477600000000, -0.0005603200000000 ] - [ -0.0012364100000000, 0.0011381100000000, -0.0006279300000000 ] - [ -0.0001813400000000, 0.0002238400000000, -0.0002987300000000 ] - [ -0.0002580100000000, 0.0004112600000000, -0.0004125500000000 ] - [ 0.0005176300000000, 0.0004170600000000, -0.0001765500000000 ] - [ 0.0003081400000000, -0.0003878000000000, 0.0002296200000000 ] - [ 0.0004207000000000, 0.0003358900000000, 0.0002261500000000 ] - [ 0.0020532500000000, -0.0000231600000000, -0.0008413500000000 ] - [ 0.0000951300000000, -0.0009613100000000, -0.0004635200000000 ] - [ -0.0007131200000000, 0.0008144200000000, -0.0002963000000000 ] - [ 0.0001758300000000, -0.0003828900000000, -0.0002794700000000 ] - [ -0.0000283500000000, 0.0000124400000000, -0.0000098200000000 ] - [ -0.0003094400000000, -0.0000341200000000, -0.0002871300000000 ] - [ -0.0018712400000000, -0.0012869000000000, -0.0005536500000000 ] - [ -0.0001580900000000, -0.0002318300000000, -0.0002940100000000 ] - [ -0.0002661200000000, -0.0003846200000000, -0.0003994700000000 ] - [ -0.0099281600000000, 0.0095188900000000, -0.0105018900000000 ] - [ 0.0002220000000000, -0.0004065600000000, 0.0003172300000000 ] - [ 0.0000876200000000, -0.0003553100000000, 0.0003263000000000 ] - [ -0.0000425800000000, -0.0001002500000000, 0.0001496700000000 ] - [ -0.0033900200000000, -0.0015366100000000, -0.0013697400000000 ] - [ 0.0002695400000000, 0.0005505900000000, -0.0003665200000000 ] - [ -0.0001237800000000, -0.0000867600000000, 0.0001273100000000 ] - [ 0.0001988600000000, 0.0003957600000000, -0.0003023800000000 ] - [ 0.0003036600000000, 0.0001878300000000, -0.0001751100000000 ] - [ 0.0003155600000000, 0.0000125300000000, 0.0001470200000000 ] - [ 0.0005548800000000, 0.0006635100000000, 0.0012100000000000 ] - [ 0.0006523700000000, 0.0002277300000000, -0.0002768900000000 ] - [ 0.0019394600000000, 0.0006992900000000, 0.0010834900000000 ] - [ 0.0004376900000000, -0.0003835400000000, -0.0004662400000000 ] - [ 0.0004938200000000, 0.0002084400000000, -0.0004820900000000 ] - [ 0.0003088600000000, -0.0001971800000000, -0.0003463100000000 ] - [ 0.0013859200000000, -0.0015385700000000, -0.0003811900000000 ] - [ 0.0010567300000000, 0.0010803000000000, 0.0000159600000000 ] - [ 0.0000394100000000, -0.0000338300000000, 0.0004349200000000 ] - [ -0.0000101600000000, 0.0000327000000000, 0.0004110200000000 ] - [ -0.0009668300000000, -0.0002312800000000, -0.0006404400000000 ] - [ -0.0018787100000000, 0.0008260000000000, -0.0010931400000000 ] - [ -0.0003629100000000, -0.0000293200000000, -0.0002188300000000 ] - [ -0.0003226300000000, 0.0000031700000000, -0.0004322000000000 ] - [ -0.0009157600000000, 0.0010232700000000, -0.0005067600000000 ] - [ -0.0001187700000000, -0.0004619400000000, 0.0000594600000000 ] - [ -0.0003517100000000, 0.0006954300000000, 0.0011086700000000 ] - [ -0.0000375600000000, -0.0003474700000000, 0.0005002600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0643406500000000, 0.0809875400000000, 0.0198663000000000 ] - [ -0.0033950500000000, -0.0070040800000000, -0.0011622800000000 ] - [ -0.0000882200000000, 0.0008729900000000, 0.0001239500000000 ] - [ -0.0000614500000000, -0.0008520900000000, 0.0000996600000000 ] - [ 0.0004096800000000, -0.0015538900000000, 0.0004705200000000 ] - [ 0.0039258100000000, -0.0002582700000000, -0.0018316000000000 ] - [ 0.0000730500000000, -0.0002741100000000, 0.0001499300000000 ] - [ 0.0004558200000000, 0.0001627300000000, 0.0007020800000000 ] - [ -0.0005194000000000, -0.0027744400000000, 0.0019438100000000 ] - [ -0.0013365000000000, 0.0016466200000000, -0.0013960500000000 ] - [ 0.0001051400000000, -0.0021934800000000, -0.0023854000000000 ] - [ -0.0026514900000000, 0.0004167800000000, 0.0030783500000000 ] - [ 0.0029047600000000, 0.0035766000000000, -0.0003202300000000 ] - [ 0.0010249900000000, -0.0022895600000000, 0.0002302500000000 ] - [ 0.0001791600000000, 0.0008393900000000, 0.0002608000000000 ] - [ 0.0001009200000000, -0.0007759900000000, 0.0000500800000000 ] - [ -0.0051378000000000, 0.0034060900000000, -0.0101210500000000 ] - [ 0.0001342100000000, 0.0007547600000000, 0.0002665000000000 ] - [ -0.0000737100000000, -0.0002116500000000, -0.0004077700000000 ] - [ -0.0000780800000000, 0.0001865600000000, -0.0004921700000000 ] - [ 0.0001840800000000, 0.0002473500000000, 0.0003866900000000 ] - [ -0.0015299000000000, 0.0002552000000000, 0.0016120500000000 ] - [ 0.0001277300000000, 0.0000308400000000, 0.0003219600000000 ] - [ 0.0001205000000000, -0.0000210300000000, 0.0002002700000000 ] - [ 0.0002778600000000, 0.0009305900000000, 0.0010323600000000 ] - [ 0.0014379600000000, 0.0001031300000000, -0.0022616500000000 ] - [ 0.0000331300000000, 0.0001604000000000, -0.0008957300000000 ] - [ 0.0002299700000000, -0.0001212100000000, -0.0001263300000000 ] - [ -0.0002503700000000, -0.0002056200000000, 0.0002715200000000 ] - [ -0.0001474100000000, 0.0001877600000000, 0.0004320200000000 ] - [ -0.0004323900000000, -0.0003670700000000, 0.0003451400000000 ] - [ -0.0002748000000000, 0.0002417800000000, 0.0001683200000000 ] - [ 0.0808128300000000, -0.0979156000000000, 0.0060076500000000 ] - [ -0.0009927700000000, 0.0016740800000000, -0.0003047700000000 ] - [ -0.0000910200000000, -0.0003065400000000, -0.0003949600000000 ] - [ -0.0003881700000000, 0.0001555400000000, -0.0003955400000000 ] - [ 0.0008201200000000, 0.0001278200000000, 0.0001226800000000 ] - [ -0.0003440700000000, 0.0001315700000000, 0.0009287000000000 ] - [ 0.0003568000000000, -0.0000778800000000, 0.0003742400000000 ] - [ 0.0001616700000000, -0.0000772200000000, 0.0002247300000000 ] - [ -0.0002396600000000, 0.0007724600000000, -0.0004251700000000 ] - [ 0.0009291900000000, -0.0010765800000000, -0.0005663900000000 ] - [ -0.0002368100000000, 0.0007720900000000, -0.0001914800000000 ] - [ 0.0010789500000000, -0.0010770100000000, -0.0003276200000000 ] - [ -0.0017936100000000, -0.0008449900000000, 0.0004922100000000 ] - [ -0.0001713800000000, 0.0002932600000000, 0.0003145900000000 ] - [ -0.0005075700000000, -0.0001431900000000, 0.0002567400000000 ] - [ -0.0002133800000000, 0.0001794200000000, 0.0003849600000000 ] - [ -0.0000291600000000, 0.0006398000000000, 0.0003923200000000 ] - [ -0.0013909000000000, -0.0000527600000000, 0.0016808500000000 ] - [ 0.0002419500000000, 0.0002059500000000, 0.0003351100000000 ] - [ 0.0001952600000000, 0.0000058300000000, 0.0002080400000000 ] - [ -0.0011665400000000, 0.0057428000000000, 0.0003063300000000 ] - [ 0.0023737500000000, 0.0056726500000000, -0.0003827900000000 ] - [ -0.0003480800000000, -0.0000947600000000, -0.0004031700000000 ] - [ -0.0001454100000000, 0.0002312000000000, -0.0003919500000000 ] - [ -0.0007655400000000, -0.0003702100000000, 0.0004730400000000 ] - [ -0.0008712500000000, 0.0006635700000000, 0.0003270200000000 ] - [ -0.0002224300000000, -0.0002278500000000, 0.0003443900000000 ] - [ -0.0004802700000000, 0.0001727700000000, 0.0003051900000000 ] - [ 0.0004770100000000, 0.0004936000000000, -0.0010764100000000 ] - [ 0.0005170100000000, 0.0001544000000000, -0.0002007400000000 ] - [ 0.0002285800000000, 0.0001544700000000, 0.0002262700000000 ] - [ 0.0008369300000000, 0.0004953600000000, -0.0006256600000000 ] - [ 0.0005321700000000, -0.0086754100000000, -0.0034344400000000 ] - [ 0.0012036800000000, 0.0021626400000000, 0.0011569700000000 ] - [ -0.0000830200000000, -0.0000588200000000, 0.0000718300000000 ] - [ 0.0001591900000000, 0.0004773800000000, 0.0003303100000000 ] - [ -0.0011048500000000, 0.0006348100000000, -0.0006180800000000 ] - [ -0.0006776500000000, 0.0007179200000000, -0.0003191900000000 ] - [ -0.0001390400000000, 0.0002357300000000, -0.0002596700000000 ] - [ -0.0001283300000000, 0.0003215500000000, -0.0003722600000000 ] - [ 0.0005478500000000, 0.0005718700000000, -0.0002130500000000 ] - [ -0.0001742000000000, -0.0009424600000000, 0.0004321900000000 ] - [ 0.0004048700000000, 0.0005563800000000, 0.0001855300000000 ] - [ 0.0011764400000000, -0.0010023900000000, -0.0020064900000000 ] - [ 0.0005519700000000, -0.0007645700000000, -0.0001778800000000 ] - [ -0.0009434500000000, 0.0008634100000000, -0.0002802100000000 ] - [ 0.0002450000000000, -0.0004323200000000, -0.0004206000000000 ] - [ -0.0000958800000000, 0.0000169900000000, -0.0000230700000000 ] - [ 0.0000264500000000, 0.0002803900000000, -0.0001154600000000 ] - [ -0.0012555800000000, -0.0012015700000000, -0.0005119800000000 ] - [ -0.0000551200000000, -0.0001199200000000, -0.0002350200000000 ] - [ -0.0002032400000000, -0.0004269000000000, -0.0003847000000000 ] - [ -0.0081957700000000, 0.0095344600000000, -0.0091648200000000 ] - [ 0.0003657700000000, 0.0003323200000000, 0.0003111100000000 ] - [ 0.0001395800000000, -0.0004145400000000, 0.0003412400000000 ] - [ -0.0000550300000000, -0.0000074600000000, 0.0000608900000000 ] - [ -0.0019363600000000, -0.0016416600000000, -0.0003696300000000 ] - [ 0.0003411600000000, 0.0007823000000000, -0.0003975900000000 ] - [ -0.0001159400000000, -0.0001012100000000, -0.0000085400000000 ] - [ 0.0002152000000000, 0.0004729700000000, -0.0003617800000000 ] - [ 0.0001434300000000, 0.0003541100000000, -0.0002423200000000 ] - [ -0.0000256100000000, 0.0002925900000000, 0.0004341700000000 ] - [ 0.0000169800000000, 0.0008746200000000, 0.0014876400000000 ] - [ 0.0004779400000000, 0.0004342600000000, -0.0007674500000000 ] - [ 0.0015634900000000, 0.0010363900000000, 0.0007445800000000 ] - [ 0.0001390000000000, -0.0005366200000000, -0.0005564700000000 ] - [ 0.0002738900000000, 0.0003407100000000, -0.0005065700000000 ] - [ 0.0001836700000000, -0.0003339300000000, -0.0002625700000000 ] - [ 0.0011189200000000, -0.0016546400000000, -0.0002865600000000 ] - [ -0.0001645600000000, 0.0008853900000000, 0.0001384900000000 ] - [ -0.0000154800000000, -0.0000635700000000, 0.0004479400000000 ] - [ -0.0001400500000000, 0.0000605900000000, 0.0004063300000000 ] - [ -0.0011113300000000, -0.0012536400000000, -0.0010848800000000 ] - [ -0.0021458800000000, 0.0041262600000000, -0.0028342600000000 ] - [ -0.0003099800000000, -0.0000838900000000, -0.0001566100000000 ] - [ -0.0001740000000000, 0.0000623200000000, -0.0004455900000000 ] - [ -0.0008482200000000, 0.0010540200000000, 0.0006352400000000 ] - [ 0.0001185800000000, -0.0006246800000000, -0.0000020600000000 ] - [ -0.0000200000000000, 0.0008100400000000, 0.0004036200000000 ] - [ 0.0001337700000000, -0.0005308300000000, 0.0006010100000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0611298800000000, -0.0785984600000000, -0.0200615900000000 ] - [ 0.0033701400000000, 0.0070466800000000, 0.0008604100000000 ] - [ 0.0000274500000000, -0.0008746500000000, -0.0004326000000000 ] - [ 0.0000009400000000, 0.0008532100000000, -0.0004095000000000 ] - [ -0.0003493300000000, 0.0015698800000000, -0.0001596500000000 ] - [ -0.0038746300000000, 0.0002323200000000, 0.0021570400000000 ] - [ -0.0000115600000000, 0.0002801100000000, 0.0001636400000000 ] - [ -0.0003945100000000, -0.0001706300000000, -0.0003893600000000 ] - [ 0.0005830100000000, 0.0027870300000000, -0.0022557100000000 ] - [ 0.0014040100000000, -0.0016613500000000, 0.0010944100000000 ] - [ -0.0000472000000000, 0.0022063800000000, 0.0020751100000000 ] - [ 0.0027049500000000, -0.0004445200000000, -0.0034049500000000 ] - [ -0.0029434600000000, -0.0035743600000000, 0.0006384500000000 ] - [ -0.0010943900000000, 0.0022974200000000, 0.0000800300000000 ] - [ -0.0002407500000000, -0.0008412300000000, 0.0000488500000000 ] - [ -0.0001635700000000, 0.0007773300000000, 0.0002626900000000 ] - [ 0.0048130900000000, -0.0034051900000000, 0.0093087500000000 ] - [ -0.0003815100000000, -0.0007616200000000, -0.0009559400000000 ] - [ -0.0001706200000000, 0.0002092500000000, -0.0002766600000000 ] - [ -0.0001667700000000, -0.0001894300000000, -0.0001915800000000 ] - [ 0.0000607700000000, -0.0002485800000000, 0.0002964000000000 ] - [ 0.0017849500000000, -0.0002502800000000, -0.0009366300000000 ] - [ 0.0001166700000000, -0.0000304200000000, 0.0003612800000000 ] - [ 0.0001236700000000, 0.0000238500000000, 0.0004841900000000 ] - [ -0.0000319800000000, -0.0009365400000000, -0.0017138000000000 ] - [ -0.0011996000000000, -0.0001031100000000, 0.0015956800000000 ] - [ 0.0002125500000000, -0.0001647100000000, 0.0002135600000000 ] - [ 0.0000152800000000, 0.0001205100000000, -0.0005577400000000 ] - [ 0.0000050700000000, 0.0002072600000000, 0.0004136200000000 ] - [ -0.0000980100000000, -0.0001863500000000, 0.0002520700000000 ] - [ 0.0001846600000000, 0.0003685600000000, 0.0003337400000000 ] - [ 0.0000301700000000, -0.0002412600000000, 0.0005158800000000 ] - [ -0.0782596800000000, 0.0955522100000000, -0.0069701400000000 ] - [ 0.0004377600000000, -0.0018006400000000, -0.0003888000000000 ] - [ -0.0004682200000000, 0.0001891600000000, -0.0002991900000000 ] - [ -0.0001694800000000, -0.0002758000000000, -0.0002995400000000 ] - [ -0.0002675800000000, -0.0002550100000000, 0.0005744000000000 ] - [ 0.0009098900000000, -0.0002473000000000, -0.0002372900000000 ] - [ 0.0001987700000000, -0.0000437600000000, 0.0003199600000000 ] - [ 0.0003971900000000, -0.0000409000000000, 0.0004705400000000 ] - [ 0.0007982200000000, -0.0006561400000000, -0.0002694800000000 ] - [ -0.0003757200000000, 0.0012008800000000, -0.0001272000000000 ] - [ 0.0007971100000000, -0.0006570800000000, -0.0005027200000000 ] - [ -0.0005232900000000, 0.0012001200000000, -0.0003659200000000 ] - [ 0.0012331700000000, 0.0009594300000000, 0.0002008700000000 ] - [ -0.0003851800000000, -0.0001741100000000, 0.0003807600000000 ] - [ -0.0000491000000000, 0.0002610900000000, 0.0004388300000000 ] - [ -0.0003433200000000, -0.0000604500000000, 0.0003103200000000 ] - [ 0.0005904800000000, -0.0005263700000000, 0.0003026000000000 ] - [ 0.0019331900000000, 0.0001908100000000, -0.0009798000000000 ] - [ 0.0003163500000000, -0.0000895400000000, 0.0003595100000000 ] - [ 0.0003593800000000, 0.0001157200000000, 0.0004860300000000 ] - [ 0.0004715100000000, -0.0054148900000000, -0.0009662200000000 ] - [ -0.0029528100000000, -0.0056289100000000, -0.0003101700000000 ] - [ -0.0002102800000000, 0.0002129200000000, -0.0002915900000000 ] - [ -0.0004126400000000, -0.0001117200000000, -0.0003028600000000 ] - [ 0.0002047000000000, 0.0002548700000000, 0.0002208400000000 ] - [ 0.0003160400000000, -0.0007867500000000, 0.0003684700000000 ] - [ -0.0003351600000000, 0.0001097100000000, 0.0003514300000000 ] - [ -0.0000752200000000, -0.0002948600000000, 0.0003899900000000 ] - [ 0.0000773500000000, -0.0006168500000000, 0.0003836700000000 ] - [ 0.0000398400000000, -0.0002729200000000, -0.0004943600000000 ] - [ 0.0003283000000000, -0.0002753600000000, -0.0009213000000000 ] - [ -0.0002764100000000, -0.0006114800000000, -0.0000658000000000 ] - [ -0.0003815600000000, 0.0091014900000000, 0.0039164200000000 ] - [ -0.0010946000000000, -0.0017186800000000, -0.0006600100000000 ] - [ 0.0002023200000000, 0.0005162300000000, 0.0004320300000000 ] - [ -0.0000410900000000, -0.0000228300000000, 0.0001727800000000 ] - [ 0.0009910000000000, -0.0001832200000000, 0.0001159500000000 ] - [ 0.0005580800000000, -0.0002589900000000, -0.0001888300000000 ] - [ 0.0000221400000000, 0.0002188400000000, -0.0002449300000000 ] - [ 0.0000095200000000, 0.0001355700000000, -0.0001336200000000 ] - [ -0.0006684000000000, -0.0010319300000000, 0.0007190800000000 ] - [ 0.0000587900000000, 0.0004903600000000, 0.0000719800000000 ] - [ -0.0005255500000000, -0.0010174900000000, 0.0003217700000000 ] - [ -0.0012810800000000, 0.0005705000000000, 0.0024851300000000 ] - [ -0.0004370700000000, 0.0003049900000000, -0.0003269700000000 ] - [ 0.0010676100000000, -0.0013251500000000, -0.0002211500000000 ] - [ -0.0001272700000000, -0.0000248400000000, -0.0000813000000000 ] - [ 0.0002144900000000, -0.0004734900000000, -0.0004802600000000 ] - [ -0.0001464600000000, -0.0007406500000000, -0.0003888300000000 ] - [ 0.0011432000000000, 0.0007513600000000, 0.0000108500000000 ] - [ -0.0000643200000000, -0.0003394000000000, -0.0002698200000000 ] - [ 0.0000860800000000, -0.0000282800000000, -0.0001183800000000 ] - [ 0.0083223800000000, -0.0099596700000000, 0.0096583900000000 ] - [ -0.0002540600000000, -0.0007887100000000, 0.0001920300000000 ] - [ -0.0000207000000000, -0.0000429800000000, 0.0001636800000000 ] - [ 0.0001747300000000, -0.0004497900000000, 0.0004447700000000 ] - [ 0.0020422300000000, 0.0021021500000000, -0.0001403600000000 ] - [ -0.0002234600000000, -0.0003293000000000, -0.0001056800000000 ] - [ 0.0002345700000000, 0.0005586800000000, -0.0004955100000000 ] - [ -0.0000976700000000, -0.0000189700000000, -0.0001421200000000 ] - [ -0.0002604200000000, 0.0000990400000000, 0.0007457600000000 ] - [ -0.0000943600000000, 0.0001654800000000, 0.0000689600000000 ] - [ -0.0001326500000000, -0.0004271800000000, -0.0009891800000000 ] - [ -0.0006028600000000, 0.0000258400000000, 0.0012802300000000 ] - [ -0.0012798300000000, -0.0010395200000000, -0.0014488500000000 ] - [ 0.0001514500000000, 0.0005371400000000, -0.0001397200000000 ] - [ 0.0000151400000000, -0.0003421700000000, -0.0001909100000000 ] - [ 0.0001042500000000, 0.0003334500000000, -0.0004367500000000 ] - [ -0.0014079800000000, 0.0016624800000000, 0.0009873900000000 ] - [ -0.0001214300000000, -0.0008924800000000, 0.0005613800000000 ] - [ -0.0002729800000000, 0.0000639500000000, 0.0002512000000000 ] - [ -0.0001479400000000, -0.0000606600000000, 0.0002934000000000 ] - [ 0.0008198100000000, 0.0012591900000000, 0.0003826900000000 ] - [ 0.0020847400000000, -0.0044013200000000, 0.0023909300000000 ] - [ 0.0000225900000000, 0.0000836100000000, -0.0005414500000000 ] - [ -0.0001145800000000, -0.0000639100000000, -0.0002514300000000 ] - [ 0.0011380700000000, -0.0010530400000000, 0.0000516300000000 ] - [ 0.0001678100000000, 0.0006277900000000, 0.0007040700000000 ] - [ 0.0003090100000000, -0.0008094200000000, 0.0003032800000000 ] - [ 0.0001537800000000, 0.0005327500000000, 0.0000943400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0143008500000000, 0.0146291400000000, 0.0222739600000000 ] - [ 0.0000051000000000, -0.0003060700000000, 0.0008562200000000 ] - [ -0.0002058000000000, -0.0000319000000000, -0.0013639100000000 ] - [ -0.0002009600000000, 0.0000406200000000, -0.0009882100000000 ] - [ 0.0008346600000000, 0.0003421200000000, 0.0007865900000000 ] - [ 0.0018445400000000, -0.0015577800000000, 0.0013332900000000 ] - [ -0.0000917300000000, -0.0001549000000000, -0.0003053000000000 ] - [ -0.0002995200000000, 0.0002514100000000, -0.0005717900000000 ] - [ -0.0006339900000000, 0.0012784900000000, -0.0003946400000000 ] - [ -0.0010443500000000, -0.0017107200000000, -0.0018855200000000 ] - [ 0.0001108900000000, -0.0005506900000000, -0.0005298300000000 ] - [ 0.0026377500000000, 0.0023818600000000, -0.0015987700000000 ] - [ -0.0013080400000000, -0.0007771300000000, 0.0009035000000000 ] - [ -0.0002389200000000, 0.0001990800000000, 0.0006220800000000 ] - [ 0.0002779300000000, 0.0002109500000000, -0.0004790300000000 ] - [ 0.0000759800000000, -0.0001748500000000, -0.0002964500000000 ] - [ 0.0117074800000000, -0.0150241900000000, 0.0093885600000000 ] - [ -0.0000498300000000, 0.0000897500000000, -0.0007354100000000 ] - [ -0.0002385600000000, 0.0000803700000000, 0.0002432400000000 ] - [ -0.0001651500000000, -0.0000607000000000, 0.0000130300000000 ] - [ 0.0000935000000000, -0.0000108000000000, 0.0000136700000000 ] - [ 0.0001435100000000, 0.0001106700000000, -0.0005008100000000 ] - [ 0.0000880700000000, 0.0000054000000000, 0.0005813900000000 ] - [ 0.0000771300000000, -0.0000110100000000, 0.0006906900000000 ] - [ 0.0001585200000000, 0.0001961100000000, -0.0002254800000000 ] - [ -0.0008303900000000, -0.0006732300000000, 0.0000228900000000 ] - [ 0.0002145500000000, -0.0000664000000000, -0.0000917300000000 ] - [ 0.0003114500000000, 0.0000791100000000, 0.0002861900000000 ] - [ -0.0001430100000000, -0.0000653700000000, 0.0005192300000000 ] - [ -0.0001004400000000, 0.0000569100000000, 0.0004754600000000 ] - [ 0.0000176700000000, 0.0001131000000000, 0.0004524300000000 ] - [ -0.0001248000000000, -0.0000402500000000, 0.0002927200000000 ] - [ 0.0005686600000000, 0.0066431100000000, -0.0332352400000000 ] - [ -0.0002807500000000, -0.0000207700000000, -0.0004740300000000 ] - [ -0.0002420300000000, -0.0001060600000000, -0.0000978200000000 ] - [ -0.0002414900000000, -0.0001083700000000, -0.0002289200000000 ] - [ -0.0002939900000000, -0.0006427200000000, 0.0002765200000000 ] - [ 0.0001738700000000, 0.0001649400000000, 0.0002752400000000 ] - [ 0.0003821600000000, 0.0000636600000000, 0.0004615200000000 ] - [ 0.0003436800000000, -0.0000866100000000, 0.0004616600000000 ] - [ 0.0004785800000000, -0.0000964300000000, -0.0003137700000000 ] - [ 0.0006052200000000, 0.0000432000000000, -0.0001742400000000 ] - [ 0.0001912000000000, 0.0001339200000000, -0.0003158500000000 ] - [ -0.0000994000000000, 0.0002828600000000, -0.0001765100000000 ] - [ -0.0002533900000000, 0.0002074500000000, 0.0003729100000000 ] - [ -0.0003264500000000, 0.0000252100000000, 0.0002070300000000 ] - [ -0.0003444700000000, -0.0000310700000000, 0.0004322700000000 ] - [ -0.0002398700000000, 0.0000965400000000, 0.0004681000000000 ] - [ 0.0001902400000000, 0.0001028100000000, 0.0002903400000000 ] - [ -0.0027216100000000, 0.0013847400000000, 0.0014952700000000 ] - [ 0.0003010500000000, 0.0000461700000000, 0.0004166300000000 ] - [ 0.0005099800000000, -0.0000800200000000, 0.0005572900000000 ] - [ 0.0014717900000000, -0.0005852200000000, -0.0023393200000000 ] - [ -0.0003175400000000, 0.0000918200000000, -0.0008981300000000 ] - [ -0.0002343100000000, 0.0001156000000000, -0.0001694000000000 ] - [ -0.0002428500000000, 0.0001036000000000, -0.0001618100000000 ] - [ -0.0001834300000000, -0.0001856000000000, 0.0001750700000000 ] - [ -0.0002976800000000, -0.0000406600000000, 0.0002986400000000 ] - [ -0.0002716300000000, -0.0000557500000000, 0.0004828700000000 ] - [ -0.0003044500000000, -0.0000189700000000, 0.0004197900000000 ] - [ 0.0004374600000000, -0.0003409200000000, -0.0003837200000000 ] - [ 0.0008437000000000, 0.0005119100000000, -0.0002179900000000 ] - [ 0.0003146100000000, 0.0000866600000000, -0.0002207600000000 ] - [ -0.0004657600000000, -0.0007929200000000, -0.0003874700000000 ] - [ 0.0021539900000000, -0.0034635800000000, -0.0025865400000000 ] - [ 0.0001012300000000, 0.0003758900000000, 0.0000895800000000 ] - [ 0.0001435000000000, 0.0003611900000000, 0.0005889200000000 ] - [ 0.0001055800000000, 0.0002667700000000, 0.0004320300000000 ] - [ -0.0003836900000000, 0.0003468900000000, -0.0005487200000000 ] - [ -0.0004059600000000, 0.0006355500000000, -0.0007365800000000 ] - [ -0.0000467200000000, 0.0002195800000000, -0.0001067100000000 ] - [ 0.0000039900000000, 0.0001177200000000, -0.0000478700000000 ] - [ -0.0001352700000000, -0.0003475800000000, 0.0003688100000000 ] - [ 0.0000534500000000, 0.0000443100000000, 0.0007708400000000 ] - [ 0.0000168400000000, -0.0001513200000000, 0.0002050000000000 ] - [ -0.0021224600000000, -0.0018686200000000, 0.0054445400000000 ] - [ 0.0002385500000000, -0.0000483600000000, -0.0003179700000000 ] - [ 0.0003859600000000, -0.0005676000000000, -0.0003925600000000 ] - [ -0.0000583900000000, -0.0002478000000000, -0.0000900700000000 ] - [ -0.0000702800000000, -0.0000924900000000, -0.0000674500000000 ] - [ -0.0002008500000000, -0.0002976600000000, -0.0004771100000000 ] - [ -0.0002046600000000, -0.0003817600000000, -0.0005474800000000 ] - [ -0.0000266500000000, -0.0001838300000000, -0.0001162100000000 ] - [ -0.0000187600000000, -0.0001637200000000, -0.0000481400000000 ] - [ -0.0034348300000000, 0.0038584100000000, -0.0043585300000000 ] - [ -0.0000405700000000, 0.0000384000000000, -0.0001145600000000 ] - [ 0.0001138800000000, -0.0002807300000000, 0.0004831500000000 ] - [ 0.0001340200000000, -0.0003571700000000, 0.0005535700000000 ] - [ 0.0017420800000000, 0.0007876400000000, -0.0000844500000000 ] - [ 0.0001002800000000, 0.0002322700000000, -0.0003244500000000 ] - [ -0.0001806700000000, 0.0000889600000000, 0.0000642200000000 ] - [ 0.0000204500000000, 0.0002245600000000, -0.0001732300000000 ] - [ 0.0001376300000000, -0.0003549700000000, 0.0005357900000000 ] - [ -0.0004215500000000, 0.0007278000000000, 0.0006571900000000 ] - [ -0.0002148200000000, 0.0005907400000000, 0.0003817900000000 ] - [ 0.0000287300000000, -0.0003041400000000, 0.0003142700000000 ] - [ -0.0002087200000000, 0.0004439400000000, -0.0000249600000000 ] - [ 0.0001202100000000, -0.0001712700000000, -0.0001914300000000 ] - [ 0.0002149900000000, -0.0001060700000000, -0.0006299700000000 ] - [ 0.0002271700000000, 0.0001151300000000, -0.0005409900000000 ] - [ 0.0001353400000000, -0.0003777100000000, 0.0004155600000000 ] - [ -0.0000779700000000, -0.0000673400000000, 0.0009827300000000 ] - [ -0.0001609000000000, 0.0000123400000000, 0.0001412700000000 ] - [ -0.0002037500000000, -0.0000147600000000, 0.0000005200000000 ] - [ -0.0001438800000000, -0.0001111600000000, -0.0000642400000000 ] - [ 0.0033921900000000, -0.0053462100000000, 0.0051757200000000 ] - [ -0.0000908700000000, 0.0000578300000000, -0.0005834000000000 ] - [ -0.0000184500000000, -0.0000664700000000, -0.0007653600000000 ] - [ 0.0011424000000000, 0.0005639900000000, -0.0009746700000000 ] - [ 0.0001993500000000, -0.0001867800000000, 0.0003494600000000 ] - [ -0.0001480200000000, -0.0004805000000000, -0.0003634300000000 ] - [ 0.0000334000000000, 0.0001684700000000, 0.0002376600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0146978600000000, -0.0150481100000000, -0.0229577000000000 ] - [ -0.0000571300000000, 0.0003270300000000, -0.0011684900000000 ] - [ 0.0001489800000000, 0.0000259900000000, 0.0010538000000000 ] - [ 0.0001416700000000, -0.0000346300000000, 0.0006779700000000 ] - [ -0.0007819400000000, -0.0003357500000000, -0.0004797300000000 ] - [ -0.0018023600000000, 0.0015620000000000, -0.0010230800000000 ] - [ 0.0001506100000000, 0.0001568500000000, 0.0006207200000000 ] - [ 0.0003559800000000, -0.0002522000000000, 0.0008836300000000 ] - [ 0.0007037200000000, -0.0012756700000000, 0.0000720500000000 ] - [ 0.0011194000000000, 0.0017142400000000, 0.0015817500000000 ] - [ -0.0000498000000000, 0.0005658800000000, 0.0002392400000000 ] - [ -0.0025398400000000, -0.0023653400000000, 0.0012871700000000 ] - [ 0.0012231900000000, 0.0007581500000000, -0.0005836900000000 ] - [ 0.0001744100000000, -0.0001891800000000, -0.0003076300000000 ] - [ -0.0003413600000000, -0.0002158100000000, 0.0007905100000000 ] - [ -0.0001370900000000, 0.0001791100000000, 0.0006087600000000 ] - [ -0.0121592900000000, 0.0153360300000000, -0.0103421000000000 ] - [ -0.0001969200000000, -0.0000940600000000, 0.0000576500000000 ] - [ -0.0000077200000000, -0.0000807300000000, -0.0009231700000000 ] - [ -0.0000800100000000, 0.0000568100000000, -0.0006951300000000 ] - [ 0.0001513300000000, 0.0000113800000000, 0.0006686100000000 ] - [ 0.0001056800000000, -0.0001093000000000, 0.0011793100000000 ] - [ 0.0001572000000000, -0.0000043300000000, 0.0000995300000000 ] - [ 0.0001678500000000, 0.0000135500000000, -0.0000075900000000 ] - [ 0.0000866900000000, -0.0002055300000000, -0.0004654400000000 ] - [ 0.0010626300000000, 0.0006654600000000, -0.0007038900000000 ] - [ 0.0000317000000000, 0.0000628400000000, -0.0005855200000000 ] - [ -0.0000661800000000, -0.0000803600000000, -0.0009673900000000 ] - [ -0.0001019300000000, 0.0000679300000000, 0.0001638900000000 ] - [ -0.0001453800000000, -0.0000557400000000, 0.0002074500000000 ] - [ -0.0002616800000000, -0.0001088800000000, 0.0002267500000000 ] - [ -0.0001212800000000, 0.0000406700000000, 0.0003869000000000 ] - [ -0.0015160100000000, -0.0063541900000000, 0.0328010000000000 ] - [ -0.0002758700000000, -0.0001045200000000, -0.0002191200000000 ] - [ -0.0003193400000000, -0.0000097400000000, -0.0005914400000000 ] - [ -0.0003170300000000, -0.0000116200000000, -0.0004656400000000 ] - [ 0.0008524300000000, 0.0005243900000000, 0.0004206400000000 ] - [ 0.0003855700000000, -0.0002849200000000, 0.0004194400000000 ] - [ 0.0001756000000000, -0.0001825100000000, 0.0002329000000000 ] - [ 0.0002156200000000, -0.0000324700000000, 0.0002330800000000 ] - [ 0.0000800700000000, 0.0002140100000000, -0.0003788100000000 ] - [ -0.0000511400000000, 0.0000798500000000, -0.0005179200000000 ] - [ 0.0003716400000000, -0.0000209700000000, -0.0003805800000000 ] - [ 0.0006513900000000, -0.0001552300000000, -0.0005200000000000 ] - [ -0.0002939700000000, -0.0000837100000000, 0.0003206400000000 ] - [ -0.0002318400000000, 0.0000921000000000, 0.0004872000000000 ] - [ -0.0002121200000000, 0.0001500400000000, 0.0002635600000000 ] - [ -0.0003185200000000, 0.0000213900000000, 0.0002272800000000 ] - [ 0.0003700500000000, 0.0000124000000000, 0.0004055800000000 ] - [ 0.0033213900000000, -0.0012777300000000, -0.0008197100000000 ] - [ 0.0002573300000000, 0.0000710400000000, 0.0002771900000000 ] - [ 0.0000492400000000, 0.0001987300000000, 0.0001384100000000 ] - [ -0.0020496000000000, 0.0006864100000000, 0.0016651700000000 ] - [ -0.0002485200000000, 0.0000196300000000, 0.0002045800000000 ] - [ -0.0003246700000000, 0.0000036300000000, -0.0005245900000000 ] - [ -0.0003171200000000, 0.0000145700000000, -0.0005318600000000 ] - [ -0.0003688300000000, 0.0000662900000000, 0.0005180700000000 ] - [ -0.0002572900000000, -0.0000820300000000, 0.0003960300000000 ] - [ -0.0002869000000000, -0.0000616800000000, 0.0002129800000000 ] - [ -0.0002518300000000, -0.0001026400000000, 0.0002756400000000 ] - [ 0.0001172400000000, 0.0002203400000000, -0.0003059100000000 ] - [ -0.0002892200000000, -0.0006338400000000, -0.0004757100000000 ] - [ 0.0002442500000000, -0.0002076800000000, -0.0004782200000000 ] - [ 0.0010162000000000, 0.0006669500000000, -0.0003093500000000 ] - [ -0.0020604400000000, 0.0039310800000000, 0.0031240300000000 ] - [ 0.0000137100000000, 0.0000731100000000, 0.0004129300000000 ] - [ -0.0000243100000000, 0.0000976600000000, -0.0000843700000000 ] - [ 0.0000122200000000, 0.0001876200000000, 0.0000700900000000 ] - [ 0.0002732800000000, 0.0001061500000000, 0.0000479400000000 ] - [ 0.0002917100000000, -0.0001813000000000, 0.0002350700000000 ] - [ -0.0000702100000000, 0.0002367400000000, -0.0003977900000000 ] - [ -0.0001219600000000, 0.0003387500000000, -0.0004566700000000 ] - [ 0.0000135400000000, -0.0001129200000000, 0.0001392600000000 ] - [ -0.0001738000000000, -0.0005019000000000, -0.0002680900000000 ] - [ -0.0001384800000000, -0.0003102600000000, 0.0002987700000000 ] - [ 0.0019674200000000, 0.0013835900000000, -0.0048167500000000 ] - [ -0.0001212500000000, -0.0004060800000000, -0.0001860800000000 ] - [ -0.0002641700000000, 0.0001058000000000, -0.0001109900000000 ] - [ 0.0001768400000000, -0.0002090600000000, -0.0004113700000000 ] - [ 0.0001894600000000, -0.0003654700000000, -0.0004351100000000 ] - [ 0.0000837300000000, -0.0001611900000000, -0.0000243300000000 ] - [ 0.0000937900000000, -0.0000701700000000, 0.0000473900000000 ] - [ -0.0000921700000000, -0.0002752200000000, -0.0003881000000000 ] - [ -0.0000982400000000, -0.0002919200000000, -0.0004541200000000 ] - [ 0.0036015100000000, -0.0043722100000000, 0.0049638000000000 ] - [ 0.0001594700000000, -0.0004967700000000, 0.0006214600000000 ] - [ 0.0000036600000000, -0.0001750700000000, 0.0000204600000000 ] - [ -0.0000133500000000, -0.0001023200000000, -0.0000465300000000 ] - [ -0.0016027400000000, -0.0003226400000000, -0.0004168700000000 ] - [ 0.0000159900000000, 0.0002218500000000, -0.0001792300000000 ] - [ 0.0003013300000000, 0.0003704600000000, -0.0005692600000000 ] - [ 0.0000966400000000, 0.0002301300000000, -0.0003295800000000 ] - [ -0.0002584800000000, 0.0008148400000000, -0.0000317500000000 ] - [ 0.0003031300000000, -0.0002717400000000, -0.0001539400000000 ] - [ 0.0000917000000000, -0.0001374000000000, 0.0001118000000000 ] - [ -0.0001486000000000, 0.0007573000000000, 0.0001894700000000 ] - [ 0.0004912800000000, -0.0004503400000000, -0.0006842800000000 ] - [ 0.0001668000000000, 0.0001733100000000, -0.0005083200000000 ] - [ 0.0000727800000000, 0.0001030100000000, -0.0000660200000000 ] - [ 0.0000609000000000, -0.0001134600000000, -0.0001575100000000 ] - [ -0.0004327600000000, 0.0003888700000000, 0.0002874700000000 ] - [ -0.0002133100000000, 0.0000613700000000, -0.0002815900000000 ] - [ -0.0001278100000000, -0.0000124300000000, 0.0005591400000000 ] - [ -0.0000837000000000, 0.0000154700000000, 0.0006995600000000 ] - [ -0.0001369400000000, 0.0001163700000000, -0.0006295500000000 ] - [ -0.0035568600000000, 0.0051671200000000, -0.0058200100000000 ] - [ -0.0001962800000000, -0.0000591000000000, -0.0001151500000000 ] - [ -0.0002698300000000, 0.0000664000000000, 0.0000682500000000 ] - [ -0.0008590600000000, -0.0005708100000000, 0.0016803500000000 ] - [ 0.0000884400000000, 0.0001901700000000, 0.0003496700000000 ] - [ 0.0004341300000000, 0.0004732500000000, 0.0010593700000000 ] - [ 0.0002541100000000, -0.0001652700000000, 0.0004614400000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0474127900000000, 0.0324006000000000, 0.0345965100000000 ] - [ 0.0022522300000000, -0.0024851400000000, 0.0006692000000000 ] - [ 0.0001211900000000, 0.0005119100000000, -0.0006388000000000 ] - [ -0.0000620600000000, -0.0004818200000000, -0.0005115200000000 ] - [ -0.0020588400000000, -0.0001984400000000, 0.0003018400000000 ] - [ -0.0066314000000000, -0.0029099300000000, -0.0008998800000000 ] - [ -0.0001976400000000, -0.0000488500000000, 0.0000024000000000 ] - [ -0.0002721100000000, 0.0000175200000000, 0.0001492900000000 ] - [ 0.0012681900000000, -0.0012378500000000, 0.0008282600000000 ] - [ 0.0043275500000000, -0.0009482900000000, -0.0018150500000000 ] - [ 0.0012228300000000, -0.0019923100000000, -0.0020249200000000 ] - [ 0.0017956900000000, 0.0013217300000000, 0.0002020300000000 ] - [ -0.0051939500000000, 0.0034543200000000, 0.0020685800000000 ] - [ -0.0010552100000000, -0.0015043500000000, 0.0008066900000000 ] - [ -0.0005958400000000, 0.0006852900000000, -0.0006304900000000 ] - [ -0.0000627700000000, -0.0006237300000000, -0.0002623200000000 ] - [ 0.0094168600000000, 0.0101718000000000, -0.0078935600000000 ] - [ -0.0003489600000000, 0.0003060100000000, -0.0004300400000000 ] - [ -0.0002064700000000, -0.0000856400000000, 0.0000325800000000 ] - [ -0.0001421800000000, 0.0000771800000000, -0.0001661900000000 ] - [ 0.0006137200000000, 0.0000825100000000, 0.0000814200000000 ] - [ 0.0012291500000000, 0.0002888400000000, -0.0004055200000000 ] - [ 0.0001368200000000, 0.0000075200000000, 0.0004471900000000 ] - [ 0.0001404800000000, -0.0000032200000000, 0.0004367200000000 ] - [ -0.0000936200000000, 0.0007279800000000, 0.0004289200000000 ] - [ -0.0009032500000000, -0.0003328300000000, -0.0010450800000000 ] - [ -0.0000451900000000, 0.0000339000000000, -0.0005178500000000 ] - [ -0.0001163900000000, 0.0001512700000000, 0.0000775200000000 ] - [ 0.0002420200000000, -0.0002191200000000, 0.0010256700000000 ] - [ -0.0000753500000000, 0.0001759400000000, 0.0005752200000000 ] - [ 0.0001458700000000, -0.0003594000000000, -0.0001852500000000 ] - [ -0.0000774600000000, 0.0001536500000000, 0.0001285200000000 ] - [ 0.0038379700000000, 0.0004537300000000, 0.0018159200000000 ] - [ -0.0009853900000000, 0.0010889500000000, -0.0003026700000000 ] - [ -0.0001696600000000, -0.0002011600000000, -0.0002635000000000 ] - [ -0.0003107200000000, 0.0000406500000000, -0.0003010900000000 ] - [ 0.0014587900000000, 0.0005593500000000, -0.0000008500000000 ] - [ 0.0016008800000000, 0.0009811300000000, 0.0000203900000000 ] - [ 0.0004770600000000, 0.0000098800000000, 0.0004102400000000 ] - [ 0.0003999400000000, 0.0000202900000000, 0.0003587500000000 ] - [ -0.0002021900000000, 0.0005247300000000, -0.0004245600000000 ] - [ -0.0018254400000000, 0.0012914500000000, 0.0017047100000000 ] - [ -0.0002989500000000, 0.0006661100000000, -0.0002733900000000 ] - [ -0.0000893200000000, -0.0000579700000000, -0.0004617400000000 ] - [ -0.0003180700000000, -0.0004322500000000, 0.0001680800000000 ] - [ 0.0004906900000000, 0.0010622900000000, 0.0000236300000000 ] - [ -0.0003969800000000, -0.0001261000000000, 0.0004641800000000 ] - [ -0.0001928000000000, 0.0002149100000000, 0.0004766300000000 ] - [ 0.0005278300000000, 0.0001454600000000, 0.0002057000000000 ] - [ 0.0020866000000000, -0.0011377700000000, 0.0001966800000000 ] - [ 0.0003764900000000, 0.0000633900000000, 0.0003796300000000 ] - [ 0.0004848300000000, -0.0000849400000000, 0.0003870500000000 ] - [ 0.0096719700000000, 0.0083028600000000, -0.0038633200000000 ] - [ -0.0004443400000000, -0.0002502500000000, -0.0004468800000000 ] - [ -0.0003093600000000, -0.0000211700000000, -0.0002923400000000 ] - [ -0.0001787900000000, 0.0001744300000000, -0.0002738900000000 ] - [ 0.0031676500000000, -0.0020450700000000, -0.0013146600000000 ] - [ -0.0004912000000000, 0.0002216400000000, 0.0003052800000000 ] - [ -0.0000969500000000, -0.0002347600000000, 0.0005876200000000 ] - [ -0.0004200900000000, 0.0000954900000000, 0.0003847300000000 ] - [ -0.0004359300000000, -0.0005997900000000, -0.0004352900000000 ] - [ -0.0003331800000000, -0.0001324700000000, -0.0001938300000000 ] - [ -0.0000983700000000, -0.0000922200000000, 0.0000150900000000 ] - [ -0.0000839600000000, -0.0002601200000000, -0.0005466100000000 ] - [ -0.0706515100000000, -0.0544414100000000, -0.0202674900000000 ] - [ 0.0000263400000000, 0.0007735600000000, 0.0002072900000000 ] - [ -0.0000890600000000, 0.0000815500000000, 0.0003057300000000 ] - [ 0.0001007500000000, 0.0003884800000000, 0.0004131900000000 ] - [ 0.0006453900000000, -0.0008908600000000, -0.0000281500000000 ] - [ 0.0006481300000000, 0.0007898900000000, 0.0000891900000000 ] - [ -0.0000837200000000, 0.0001599400000000, -0.0001897000000000 ] - [ -0.0000836500000000, 0.0002513300000000, -0.0002227800000000 ] - [ 0.0001654600000000, 0.0001149900000000, 0.0000904700000000 ] - [ -0.0006260000000000, -0.0010391800000000, 0.0002966700000000 ] - [ 0.0001656000000000, 0.0002511100000000, 0.0003097800000000 ] - [ -0.0006249800000000, -0.0015697600000000, 0.0013338200000000 ] - [ 0.0015085500000000, -0.0011994800000000, -0.0007533500000000 ] - [ 0.0002779900000000, -0.0002345500000000, -0.0003582300000000 ] - [ 0.0004197300000000, -0.0004913600000000, -0.0003728100000000 ] - [ 0.0000112800000000, -0.0000128000000000, -0.0000057600000000 ] - [ 0.0001472200000000, 0.0000613600000000, -0.0001340300000000 ] - [ 0.0077994800000000, 0.0028678100000000, 0.0026645100000000 ] - [ -0.0000770800000000, -0.0001720900000000, -0.0001832700000000 ] - [ -0.0000739900000000, -0.0002293200000000, -0.0002266400000000 ] - [ -0.0072928700000000, -0.0017327200000000, -0.0041126700000000 ] - [ -0.0016271100000000, 0.0018892000000000, -0.0003999200000000 ] - [ 0.0000490800000000, -0.0003389700000000, 0.0004240900000000 ] - [ -0.0000209300000000, -0.0001429200000000, 0.0003091400000000 ] - [ 0.0011742100000000, 0.0005195400000000, -0.0004494000000000 ] - [ 0.0005256000000000, 0.0006861000000000, -0.0004860700000000 ] - [ 0.0001996900000000, 0.0000984100000000, -0.0000981800000000 ] - [ 0.0002095700000000, 0.0004000800000000, -0.0002829200000000 ] - [ -0.0002134700000000, 0.0006662100000000, -0.0001567400000000 ] - [ -0.0003122000000000, 0.0005251000000000, 0.0005566900000000 ] - [ -0.0003088600000000, 0.0014746500000000, 0.0018005400000000 ] - [ -0.0002145200000000, 0.0002038300000000, 0.0002227500000000 ] - [ 0.0001042800000000, 0.0031395500000000, -0.0030991500000000 ] - [ 0.0002926900000000, -0.0006740600000000, -0.0005264000000000 ] - [ 0.0004298600000000, 0.0002007900000000, -0.0003858000000000 ] - [ 0.0002934900000000, -0.0001600400000000, -0.0004005300000000 ] - [ 0.0006142500000000, -0.0001324100000000, 0.0004210800000000 ] - [ 0.0021244200000000, 0.0006319400000000, 0.0002215100000000 ] - [ -0.0000083500000000, 0.0000053900000000, 0.0002544600000000 ] - [ -0.0000992800000000, -0.0000244700000000, 0.0001152700000000 ] - [ -0.0012847800000000, -0.0013271600000000, -0.0011685400000000 ] - [ -0.0011136600000000, 0.0011194400000000, -0.0008119200000000 ] - [ -0.0003127000000000, -0.0000596100000000, -0.0003026900000000 ] - [ -0.0002225200000000, 0.0000515900000000, -0.0005091200000000 ] - [ -0.0011851900000000, 0.0004547700000000, 0.0015400800000000 ] - [ -0.0000142800000000, -0.0003485100000000, 0.0002962200000000 ] - [ -0.0004366800000000, 0.0001866300000000, -0.0001840500000000 ] - [ -0.0000414100000000, -0.0001493900000000, 0.0003020300000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0461036600000000, -0.0306386400000000, -0.0339318100000000 ] - [ -0.0023088700000000, 0.0024767700000000, -0.0009809800000000 ] - [ -0.0001817300000000, -0.0005092200000000, 0.0003282200000000 ] - [ 0.0000005800000000, 0.0004802300000000, 0.0002009800000000 ] - [ 0.0021246500000000, 0.0001939700000000, 0.0000091400000000 ] - [ 0.0067344600000000, 0.0029505400000000, 0.0012200900000000 ] - [ 0.0002572200000000, 0.0000489100000000, 0.0003091600000000 ] - [ 0.0003317300000000, -0.0000164900000000, 0.0001609100000000 ] - [ -0.0012039900000000, 0.0012373300000000, -0.0011451900000000 ] - [ -0.0042617700000000, 0.0009263800000000, 0.0014660600000000 ] - [ -0.0011682600000000, 0.0019947800000000, 0.0017193300000000 ] - [ -0.0017360400000000, -0.0013233700000000, -0.0004924400000000 ] - [ 0.0051576100000000, -0.0034777700000000, -0.0017757600000000 ] - [ 0.0009954600000000, 0.0015124400000000, -0.0004990600000000 ] - [ 0.0005315700000000, -0.0006865100000000, 0.0009486900000000 ] - [ -0.0000015100000000, 0.0006260900000000, 0.0005775700000000 ] - [ -0.0094947700000000, -0.0099328800000000, 0.0070409600000000 ] - [ 0.0001014400000000, -0.0003064900000000, -0.0002500300000000 ] - [ -0.0000399000000000, 0.0000836400000000, -0.0007160100000000 ] - [ -0.0001037900000000, -0.0000786500000000, -0.0005188500000000 ] - [ -0.0003728900000000, -0.0000796200000000, 0.0006027500000000 ] - [ -0.0009933200000000, -0.0002921300000000, 0.0010939400000000 ] - [ 0.0001062200000000, -0.0000057200000000, 0.0002354200000000 ] - [ 0.0001022100000000, 0.0000061700000000, 0.0002471100000000 ] - [ 0.0003385400000000, -0.0007304300000000, -0.0011135500000000 ] - [ 0.0011410000000000, 0.0003378600000000, 0.0003386700000000 ] - [ 0.0002893500000000, -0.0000364300000000, -0.0001638900000000 ] - [ 0.0003618200000000, -0.0001516900000000, -0.0007541800000000 ] - [ -0.0004900600000000, 0.0002223400000000, -0.0003479600000000 ] - [ -0.0001714700000000, -0.0001743000000000, 0.0001065800000000 ] - [ -0.0003935600000000, 0.0003643700000000, 0.0008733100000000 ] - [ -0.0001697400000000, -0.0001520400000000, 0.0005544100000000 ] - [ -0.0042610100000000, -0.0004625900000000, -0.0024010300000000 ] - [ 0.0004241800000000, -0.0012085600000000, -0.0003909500000000 ] - [ -0.0003917400000000, 0.0000839000000000, -0.0004308400000000 ] - [ -0.0002500600000000, -0.0001587100000000, -0.0003941900000000 ] - [ -0.0009054200000000, -0.0006784800000000, 0.0006971000000000 ] - [ -0.0010595800000000, -0.0011120500000000, 0.0006776600000000 ] - [ 0.0000779100000000, -0.0001289000000000, 0.0002844800000000 ] - [ 0.0001551900000000, -0.0001396800000000, 0.0003353900000000 ] - [ 0.0007589600000000, -0.0004048900000000, -0.0002692000000000 ] - [ 0.0023944800000000, -0.0011672900000000, -0.0023843500000000 ] - [ 0.0008580400000000, -0.0005487700000000, -0.0004222800000000 ] - [ 0.0006502800000000, 0.0001748200000000, -0.0002351200000000 ] - [ -0.0002391100000000, 0.0005563900000000, 0.0005278200000000 ] - [ -0.0010507600000000, -0.0009478600000000, 0.0006727700000000 ] - [ -0.0001599800000000, 0.0002458800000000, 0.0002299200000000 ] - [ -0.0003642500000000, -0.0000949300000000, 0.0002177300000000 ] - [ 0.0000262500000000, -0.0000260600000000, 0.0004902700000000 ] - [ -0.0015402600000000, 0.0012604900000000, 0.0004954800000000 ] - [ 0.0001787900000000, 0.0000557200000000, 0.0003142600000000 ] - [ 0.0000694200000000, 0.0002049100000000, 0.0003077900000000 ] - [ -0.0102337900000000, -0.0082146300000000, 0.0031725900000000 ] - [ -0.0001191900000000, 0.0003712000000000, -0.0002475300000000 ] - [ -0.0002519200000000, 0.0001393200000000, -0.0004025300000000 ] - [ -0.0003815400000000, -0.0000539800000000, -0.0004207400000000 ] - [ -0.0037482000000000, 0.0019334500000000, 0.0020289300000000 ] - [ -0.0000658000000000, -0.0003417600000000, 0.0003893800000000 ] - [ -0.0004599600000000, 0.0001159000000000, 0.0001066700000000 ] - [ -0.0001363400000000, -0.0002164000000000, 0.0003093400000000 ] - [ 0.0009928000000000, 0.0004799800000000, -0.0002580000000000 ] - [ 0.0008980000000000, 0.0000198500000000, -0.0005001100000000 ] - [ 0.0006574600000000, -0.0000246300000000, -0.0007098700000000 ] - [ 0.0006445700000000, 0.0001455200000000, -0.0001511400000000 ] - [ 0.0695534200000000, 0.0530038300000000, 0.0198423000000000 ] - [ 0.0000920600000000, -0.0003172600000000, 0.0002972300000000 ] - [ 0.0002068900000000, 0.0003753700000000, 0.0001968800000000 ] - [ 0.0000170500000000, 0.0000681900000000, 0.0000896200000000 ] - [ -0.0007675300000000, 0.0013547200000000, -0.0004787200000000 ] - [ -0.0007656400000000, -0.0003411800000000, -0.0005937800000000 ] - [ -0.0000343900000000, 0.0002964800000000, -0.0003148600000000 ] - [ -0.0000347200000000, 0.0002051000000000, -0.0002827000000000 ] - [ -0.0002871700000000, -0.0005719200000000, 0.0004156100000000 ] - [ 0.0004990300000000, 0.0005769600000000, 0.0002120700000000 ] - [ -0.0002859900000000, -0.0007074600000000, 0.0001931700000000 ] - [ 0.0005005500000000, 0.0011151200000000, -0.0008330700000000 ] - [ -0.0014008500000000, 0.0007506800000000, 0.0002543100000000 ] - [ -0.0001631000000000, -0.0002224700000000, -0.0001439200000000 ] - [ -0.0003039000000000, 0.0000355200000000, -0.0001308700000000 ] - [ 0.0001043800000000, -0.0004440500000000, -0.0004988500000000 ] - [ -0.0002650700000000, -0.0005170800000000, -0.0003682400000000 ] - [ -0.0080486400000000, -0.0033644800000000, -0.0032167800000000 ] - [ -0.0000421600000000, -0.0002847700000000, -0.0003211200000000 ] - [ -0.0000437900000000, -0.0002263900000000, -0.0002767400000000 ] - [ 0.0074047900000000, 0.0012183600000000, 0.0045923300000000 ] - [ 0.0017475900000000, -0.0023320200000000, 0.0009042200000000 ] - [ 0.0000690300000000, -0.0001181900000000, 0.0000806700000000 ] - [ 0.0001394500000000, -0.0003130100000000, 0.0001956900000000 ] - [ -0.0010629000000000, -0.0000649500000000, -0.0000511700000000 ] - [ -0.0004119100000000, -0.0002315200000000, -0.0000173900000000 ] - [ -0.0000835900000000, 0.0003598700000000, -0.0004085500000000 ] - [ -0.0000942300000000, 0.0000551500000000, -0.0002214200000000 ] - [ 0.0000917000000000, -0.0002073800000000, 0.0006587000000000 ] - [ 0.0001836000000000, -0.0000598800000000, -0.0000468600000000 ] - [ 0.0001883000000000, -0.0010205900000000, -0.0013020800000000 ] - [ 0.0000903800000000, 0.0002555200000000, 0.0002783200000000 ] - [ 0.0001269100000000, -0.0031170600000000, 0.0023680400000000 ] - [ -0.0000112400000000, 0.0006756100000000, -0.0001723700000000 ] - [ -0.0001460400000000, -0.0002006300000000, -0.0003136300000000 ] - [ -0.0000087000000000, 0.0001594000000000, -0.0002979200000000 ] - [ -0.0009115300000000, 0.0001332700000000, 0.0002806500000000 ] - [ -0.0025435600000000, -0.0008082700000000, 0.0005744900000000 ] - [ -0.0002828600000000, -0.0000049200000000, 0.0004447500000000 ] - [ -0.0001928000000000, 0.0000257300000000, 0.0005838100000000 ] - [ 0.0010032700000000, 0.0013312800000000, 0.0004757500000000 ] - [ 0.0008326900000000, -0.0011146100000000, 0.0001102400000000 ] - [ 0.0000251900000000, 0.0000586400000000, -0.0003956100000000 ] - [ -0.0000640800000000, -0.0000510500000000, -0.0001891300000000 ] - [ 0.0014722800000000, -0.0004544500000000, -0.0008384400000000 ] - [ 0.0003048800000000, 0.0003503800000000, 0.0004034000000000 ] - [ 0.0007266700000000, -0.0001860400000000, 0.0008823600000000 ] - [ 0.0003303300000000, 0.0001498400000000, 0.0003963300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0301893600000000, 0.0582875100000000, 0.0361697700000000 ] - [ 0.0030825700000000, -0.0063981000000000, 0.0009366900000000 ] - [ 0.0000431500000000, 0.0010708100000000, -0.0007232200000000 ] - [ -0.0000779400000000, -0.0010549800000000, -0.0006094400000000 ] - [ -0.0005727500000000, -0.0016221300000000, 0.0007138000000000 ] - [ -0.0037681400000000, -0.0002363200000000, -0.0005084300000000 ] - [ -0.0001461300000000, -0.0003418600000000, -0.0001598200000000 ] - [ -0.0001866100000000, 0.0003108800000000, 0.0000328300000000 ] - [ 0.0001322800000000, -0.0023185200000000, 0.0016172800000000 ] - [ 0.0032272800000000, -0.0005178800000000, -0.0058333100000000 ] - [ 0.0010015600000000, -0.0025113900000000, -0.0024315900000000 ] - [ 0.0018889100000000, 0.0019778300000000, 0.0025923100000000 ] - [ -0.0019466100000000, 0.0031587500000000, 0.0004693000000000 ] - [ -0.0009688300000000, -0.0020241200000000, 0.0006557000000000 ] - [ -0.0003037500000000, 0.0009934600000000, 0.0000474100000000 ] - [ -0.0001039000000000, -0.0009364100000000, -0.0001220200000000 ] - [ 0.0092822500000000, 0.0028746900000000, -0.0064276300000000 ] - [ -0.0005119100000000, 0.0007474600000000, -0.0002591300000000 ] - [ -0.0002112200000000, -0.0001690800000000, 0.0000392400000000 ] - [ -0.0001482400000000, 0.0001618100000000, -0.0001856100000000 ] - [ 0.0003993700000000, 0.0002818400000000, 0.0001659200000000 ] - [ 0.0007044500000000, -0.0000339600000000, -0.0000859300000000 ] - [ 0.0001203800000000, 0.0000386100000000, 0.0004642100000000 ] - [ 0.0001167200000000, -0.0000329600000000, 0.0004462100000000 ] - [ 0.0000836700000000, 0.0008806200000000, 0.0008013400000000 ] - [ -0.0014647300000000, 0.0003039500000000, -0.0047086100000000 ] - [ 0.0000134900000000, 0.0001386800000000, -0.0007507900000000 ] - [ 0.0002817200000000, -0.0000267300000000, 0.0008772700000000 ] - [ -0.0000449200000000, -0.0002514000000000, 0.0004039800000000 ] - [ -0.0000534700000000, 0.0002228500000000, 0.0004771700000000 ] - [ 0.0000408700000000, -0.0003380700000000, 0.0003255000000000 ] - [ -0.0000669000000000, 0.0002210200000000, 0.0001577200000000 ] - [ 0.0003879100000000, -0.0089601900000000, -0.0040641300000000 ] - [ -0.0015877100000000, 0.0018758200000000, -0.0001961600000000 ] - [ -0.0001232600000000, -0.0003448400000000, -0.0002160600000000 ] - [ -0.0004335000000000, 0.0001909000000000, -0.0003083000000000 ] - [ 0.0011916700000000, 0.0004295100000000, -0.0000601500000000 ] - [ 0.0006977400000000, 0.0003505800000000, 0.0002266200000000 ] - [ 0.0004622200000000, 0.0000346700000000, 0.0004572000000000 ] - [ 0.0002746000000000, -0.0000503700000000, 0.0003555300000000 ] - [ -0.0002836100000000, 0.0008452300000000, -0.0004271900000000 ] - [ 0.0000733500000000, -0.0007120400000000, 0.0012858100000000 ] - [ -0.0003659100000000, 0.0008600600000000, -0.0002302800000000 ] - [ 0.0004363700000000, -0.0006528600000000, -0.0006204900000000 ] - [ -0.0010157500000000, -0.0004767600000000, 0.0005252800000000 ] - [ 0.0007622700000000, 0.0011520200000000, 0.0000124100000000 ] - [ -0.0004340900000000, -0.0001439100000000, 0.0003279500000000 ] - [ -0.0000384300000000, 0.0003057400000000, 0.0004834600000000 ] - [ 0.0000866300000000, 0.0005682000000000, 0.0002793800000000 ] - [ 0.0013362500000000, -0.0009137300000000, 0.0001924600000000 ] - [ 0.0002825400000000, 0.0001687500000000, 0.0003926100000000 ] - [ 0.0004354700000000, -0.0001384700000000, 0.0004110100000000 ] - [ 0.0094412700000000, 0.0098141800000000, -0.0044688800000000 ] - [ -0.0004568800000000, 0.0006212100000000, -0.0006141100000000 ] - [ -0.0004060300000000, -0.0001256400000000, -0.0002947700000000 ] - [ -0.0001515800000000, 0.0002815300000000, -0.0002209300000000 ] - [ 0.0014948000000000, -0.0019297200000000, -0.0002109700000000 ] - [ -0.0006026900000000, 0.0004964000000000, 0.0003422500000000 ] - [ 0.0000368200000000, -0.0003878600000000, 0.0004880400000000 ] - [ -0.0004471400000000, 0.0001860800000000, 0.0003496700000000 ] - [ 0.0002742500000000, 0.0001430100000000, -0.0008771400000000 ] - [ 0.0007124400000000, 0.0005918000000000, 0.0000153500000000 ] - [ 0.0000607400000000, 0.0000052200000000, 0.0001519200000000 ] - [ 0.0002385300000000, 0.0000680900000000, -0.0009310500000000 ] - [ -0.0545662600000000, -0.0779995600000000, -0.0196831300000000 ] - [ 0.0006043000000000, 0.0019096500000000, 0.0005192900000000 ] - [ -0.0000878600000000, -0.0000588800000000, 0.0002713600000000 ] - [ 0.0002192400000000, 0.0005495000000000, 0.0004775000000000 ] - [ -0.0006239400000000, 0.0003738500000000, -0.0005629100000000 ] - [ 0.0010578400000000, 0.0003787200000000, 0.0002169100000000 ] - [ -0.0000826000000000, 0.0001989600000000, -0.0001701400000000 ] - [ 0.0000086100000000, 0.0001995500000000, -0.0001973600000000 ] - [ 0.0004198700000000, 0.0005110700000000, -0.0001341100000000 ] - [ -0.0013975800000000, -0.0020388200000000, 0.0009707700000000 ] - [ 0.0002835000000000, 0.0005107000000000, 0.0002271400000000 ] - [ -0.0008658000000000, -0.0020433800000000, 0.0011806800000000 ] - [ 0.0010343400000000, -0.0008385100000000, -0.0003875600000000 ] - [ 0.0000639100000000, -0.0001285800000000, -0.0002968000000000 ] - [ 0.0003225300000000, -0.0004924700000000, -0.0004721300000000 ] - [ -0.0001568500000000, 0.0000302200000000, -0.0000236400000000 ] - [ 0.0002282800000000, 0.0003906500000000, -0.0001169800000000 ] - [ 0.0030643600000000, -0.0001648300000000, 0.0008362300000000 ] - [ -0.0000032700000000, -0.0000777100000000, -0.0001388700000000 ] - [ -0.0000603700000000, -0.0003110100000000, -0.0002240500000000 ] - [ 0.0015848000000000, 0.0089214900000000, 0.0016432600000000 ] - [ -0.0020437700000000, 0.0047960400000000, -0.0008796100000000 ] - [ 0.0001692800000000, -0.0004649900000000, 0.0004872000000000 ] - [ -0.0000260100000000, -0.0000323000000000, 0.0002691700000000 ] - [ 0.0003515200000000, -0.0000550900000000, -0.0001495700000000 ] - [ 0.0005171000000000, 0.0008164500000000, -0.0004962800000000 ] - [ -0.0000710300000000, -0.0000607800000000, -0.0001118500000000 ] - [ 0.0002313600000000, 0.0005186000000000, -0.0003757100000000 ] - [ -0.0000335900000000, 0.0003904500000000, -0.0002044100000000 ] - [ -0.0013032800000000, 0.0015404900000000, 0.0013635900000000 ] - [ -0.0003526900000000, 0.0015429600000000, 0.0019496100000000 ] - [ -0.0004954000000000, 0.0003915800000000, -0.0001021100000000 ] - [ -0.0001201900000000, 0.0039450300000000, -0.0010178200000000 ] - [ -0.0001367400000000, -0.0010879400000000, -0.0005956900000000 ] - [ 0.0002564000000000, 0.0003279800000000, -0.0005324700000000 ] - [ 0.0001816100000000, -0.0003027100000000, -0.0003642600000000 ] - [ 0.0009678300000000, -0.0013219400000000, -0.0000227300000000 ] - [ 0.0008850900000000, 0.0027689900000000, -0.0001433000000000 ] - [ -0.0000524600000000, -0.0000553200000000, 0.0003230300000000 ] - [ -0.0003123600000000, 0.0000395700000000, 0.0000584600000000 ] - [ -0.0011769100000000, -0.0015658900000000, -0.0011997000000000 ] - [ -0.0001357700000000, 0.0008386500000000, -0.0003192200000000 ] - [ -0.0002597100000000, -0.0000942600000000, -0.0002346900000000 ] - [ 0.0000713800000000, 0.0001020800000000, -0.0006656000000000 ] - [ -0.0007098200000000, 0.0007541400000000, 0.0014429600000000 ] - [ 0.0003227700000000, -0.0006211800000000, 0.0003328500000000 ] - [ -0.0002397300000000, 0.0003596800000000, -0.0002527400000000 ] - [ 0.0000967800000000, -0.0003003400000000, 0.0003609300000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0283503800000000, -0.0568039900000000, -0.0354234400000000 ] - [ -0.0031804400000000, 0.0064392300000000, -0.0012577500000000 ] - [ -0.0001031700000000, -0.0010728300000000, 0.0004128300000000 ] - [ 0.0000166700000000, 0.0010597800000000, 0.0003002000000000 ] - [ 0.0006338900000000, 0.0016402700000000, -0.0004052700000000 ] - [ 0.0038337300000000, 0.0002109500000000, 0.0008201200000000 ] - [ 0.0002070400000000, 0.0003486600000000, 0.0004736600000000 ] - [ 0.0002475200000000, -0.0003154400000000, 0.0002805600000000 ] - [ -0.0000695800000000, 0.0023371400000000, -0.0019278900000000 ] - [ -0.0031713700000000, 0.0004869600000000, 0.0055613600000000 ] - [ -0.0009413100000000, 0.0025246000000000, 0.0021227800000000 ] - [ -0.0018274200000000, -0.0019887400000000, -0.0029109400000000 ] - [ 0.0018701700000000, -0.0031520700000000, -0.0001473600000000 ] - [ 0.0009139800000000, 0.0020325600000000, -0.0003470900000000 ] - [ 0.0002395600000000, -0.0009943200000000, 0.0002596400000000 ] - [ 0.0000420700000000, 0.0009400100000000, 0.0004344400000000 ] - [ -0.0094069100000000, -0.0028831800000000, 0.0056838800000000 ] - [ 0.0002722000000000, -0.0007522900000000, -0.0004272400000000 ] - [ -0.0000339900000000, 0.0001685600000000, -0.0007226200000000 ] - [ -0.0000966900000000, -0.0001632300000000, -0.0004988600000000 ] - [ -0.0001556800000000, -0.0002813200000000, 0.0005176500000000 ] - [ -0.0004605600000000, 0.0000409300000000, 0.0007688400000000 ] - [ 0.0001240800000000, -0.0000365100000000, 0.0002183000000000 ] - [ 0.0001275400000000, 0.0000371900000000, 0.0002373700000000 ] - [ 0.0001632000000000, -0.0008852700000000, -0.0014828700000000 ] - [ 0.0017159900000000, -0.0003013500000000, 0.0040490500000000 ] - [ 0.0002318900000000, -0.0001414100000000, 0.0000690700000000 ] - [ -0.0000399400000000, 0.0000296500000000, -0.0015669100000000 ] - [ -0.0001991700000000, 0.0002543700000000, 0.0002826300000000 ] - [ -0.0001929300000000, -0.0002198000000000, 0.0002059900000000 ] - [ -0.0002869700000000, 0.0003407300000000, 0.0003521300000000 ] - [ -0.0001798400000000, -0.0002187200000000, 0.0005253000000000 ] - [ -0.0009598400000000, 0.0088152000000000, 0.0033296400000000 ] - [ 0.0010407800000000, -0.0020063200000000, -0.0004999300000000 ] - [ -0.0004364500000000, 0.0002297000000000, -0.0004791100000000 ] - [ -0.0001238400000000, -0.0003098700000000, -0.0003874200000000 ] - [ -0.0006386300000000, -0.0005518300000000, 0.0007575600000000 ] - [ -0.0001371900000000, -0.0004647500000000, 0.0004677800000000 ] - [ 0.0000938500000000, -0.0001539200000000, 0.0002368600000000 ] - [ 0.0002838000000000, -0.0000664200000000, 0.0003389000000000 ] - [ 0.0008428600000000, -0.0007287500000000, -0.0002681000000000 ] - [ 0.0004734400000000, 0.0008598100000000, -0.0019655600000000 ] - [ 0.0009258600000000, -0.0007436100000000, -0.0004649000000000 ] - [ 0.0001162300000000, 0.0007800600000000, -0.0000749200000000 ] - [ 0.0004606400000000, 0.0005935600000000, 0.0001676100000000 ] - [ -0.0013258100000000, -0.0010369800000000, 0.0006846900000000 ] - [ -0.0001226700000000, 0.0002631300000000, 0.0003678600000000 ] - [ -0.0005191500000000, -0.0001856000000000, 0.0002113100000000 ] - [ 0.0004737400000000, -0.0004526800000000, 0.0004157300000000 ] - [ -0.0007829900000000, 0.0010383800000000, 0.0005045700000000 ] - [ 0.0002755300000000, -0.0000505900000000, 0.0003014500000000 ] - [ 0.0001203000000000, 0.0002603200000000, 0.0002831900000000 ] - [ -0.0100244700000000, -0.0096791300000000, 0.0037616000000000 ] - [ -0.0000950800000000, -0.0005004300000000, -0.0000792100000000 ] - [ -0.0001522100000000, 0.0002457100000000, -0.0004003200000000 ] - [ -0.0004067500000000, -0.0001610600000000, -0.0004747800000000 ] - [ -0.0020378400000000, 0.0018127400000000, 0.0008983400000000 ] - [ 0.0000449300000000, -0.0006163000000000, 0.0003529000000000 ] - [ -0.0005944100000000, 0.0002714400000000, 0.0002080200000000 ] - [ -0.0001087800000000, -0.0003064700000000, 0.0003452100000000 ] - [ 0.0002779500000000, -0.0002691000000000, 0.0001838000000000 ] - [ -0.0001548200000000, -0.0007076400000000, -0.0007127600000000 ] - [ 0.0004950600000000, -0.0001255400000000, -0.0008484400000000 ] - [ 0.0003185300000000, -0.0001856300000000, 0.0002381500000000 ] - [ 0.0528861900000000, 0.0767508400000000, 0.0190384500000000 ] - [ -0.0004877800000000, -0.0014602100000000, -0.0000161800000000 ] - [ 0.0002065700000000, 0.0005182000000000, 0.0002317900000000 ] - [ -0.0001017200000000, -0.0000936100000000, 0.0000249200000000 ] - [ 0.0005106800000000, 0.0000754200000000, 0.0000602600000000 ] - [ -0.0011882600000000, 0.0000835400000000, -0.0007274700000000 ] - [ -0.0000345000000000, 0.0002572300000000, -0.0003351700000000 ] - [ -0.0001279000000000, 0.0002592400000000, -0.0003092000000000 ] - [ -0.0005404100000000, -0.0009698000000000, 0.0006401900000000 ] - [ 0.0012869300000000, 0.0015966100000000, -0.0004709800000000 ] - [ -0.0004034300000000, -0.0009696300000000, 0.0002788600000000 ] - [ 0.0007513100000000, 0.0015930700000000, -0.0006773900000000 ] - [ -0.0009158300000000, 0.0003808300000000, -0.0001195000000000 ] - [ 0.0000532200000000, -0.0003255500000000, -0.0002060900000000 ] - [ -0.0002043400000000, 0.0000366900000000, -0.0000303600000000 ] - [ 0.0002753600000000, -0.0004849700000000, -0.0004796400000000 ] - [ -0.0003503400000000, -0.0008504000000000, -0.0003880500000000 ] - [ -0.0031659700000000, -0.0002654400000000, -0.0013324400000000 ] - [ -0.0001163900000000, -0.0003799500000000, -0.0003665900000000 ] - [ -0.0000568600000000, -0.0001428900000000, -0.0002801900000000 ] - [ -0.0013680000000000, -0.0090440900000000, -0.0010521200000000 ] - [ 0.0021791600000000, -0.0053140300000000, 0.0013950200000000 ] - [ -0.0000512100000000, 0.0000094400000000, 0.0000171900000000 ] - [ 0.0001454100000000, -0.0004238900000000, 0.0002362900000000 ] - [ -0.0002323200000000, 0.0005152300000000, -0.0003583200000000 ] - [ -0.0004013500000000, -0.0003622900000000, -0.0000072900000000 ] - [ 0.0001907300000000, 0.0005203400000000, -0.0003929800000000 ] - [ -0.0001143800000000, -0.0000632700000000, -0.0001283500000000 ] - [ -0.0000838000000000, 0.0000637600000000, 0.0007076400000000 ] - [ 0.0011906800000000, -0.0010885400000000, -0.0008644300000000 ] - [ 0.0002350800000000, -0.0010888800000000, -0.0014512700000000 ] - [ 0.0003776300000000, 0.0000667600000000, 0.0006077300000000 ] - [ 0.0003483100000000, -0.0039086400000000, 0.0002445300000000 ] - [ 0.0004289200000000, 0.0010942000000000, -0.0000990200000000 ] - [ 0.0000325600000000, -0.0003281700000000, -0.0001645200000000 ] - [ 0.0001066800000000, 0.0003041500000000, -0.0003355200000000 ] - [ -0.0012498500000000, 0.0013289000000000, 0.0007170200000000 ] - [ -0.0013905600000000, -0.0029946800000000, 0.0009812100000000 ] - [ -0.0002359800000000, 0.0000575800000000, 0.0003756800000000 ] - [ 0.0000252100000000, -0.0000386400000000, 0.0006409600000000 ] - [ 0.0008913600000000, 0.0015766000000000, 0.0005056400000000 ] - [ -0.0001539600000000, -0.0008465500000000, -0.0003775400000000 ] - [ -0.0000282000000000, 0.0000955200000000, -0.0004642600000000 ] - [ -0.0003610100000000, -0.0001021700000000, -0.0000314600000000 ] - [ 0.0009980700000000, -0.0007549800000000, -0.0007493200000000 ] - [ -0.0000376900000000, 0.0006250000000000, 0.0003661400000000 ] - [ 0.0005259300000000, -0.0003595500000000, 0.0009530400000000 ] - [ 0.0001902500000000, 0.0003031300000000, 0.0003358400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0262806300000000, 0.0294658400000000, 0.0480764100000000 ] - [ 0.0011727100000000, -0.0015808300000000, 0.0016196900000000 ] - [ -0.0001494300000000, 0.0005853100000000, -0.0019027600000000 ] - [ -0.0002562900000000, -0.0005749100000000, -0.0014951200000000 ] - [ -0.0008874600000000, -0.0000805700000000, 0.0012022900000000 ] - [ -0.0021922600000000, -0.0013017200000000, 0.0008924500000000 ] - [ -0.0001921300000000, -0.0002259800000000, -0.0006617800000000 ] - [ -0.0001443300000000, 0.0002077300000000, -0.0007311500000000 ] - [ 0.0005730900000000, 0.0010422000000000, 0.0000816300000000 ] - [ 0.0041154300000000, -0.0051883400000000, -0.0052703400000000 ] - [ 0.0008731300000000, -0.0018498900000000, -0.0018832400000000 ] - [ 0.0000297700000000, 0.0013626800000000, -0.0024947700000000 ] - [ -0.0001510600000000, 0.0000705900000000, 0.0005091600000000 ] - [ -0.0001840300000000, -0.0003634900000000, 0.0005627600000000 ] - [ -0.0004375300000000, 0.0007015300000000, -0.0007076600000000 ] - [ -0.0000759600000000, -0.0006081400000000, -0.0003045700000000 ] - [ -0.0123473000000000, -0.0104683700000000, -0.0013375000000000 ] - [ -0.0001360300000000, 0.0002999600000000, -0.0010638800000000 ] - [ -0.0002542600000000, -0.0000375200000000, 0.0004517600000000 ] - [ -0.0001953300000000, 0.0000319700000000, 0.0002093300000000 ] - [ 0.0005148100000000, 0.0001076400000000, -0.0003016500000000 ] - [ 0.0005862900000000, 0.0000962300000000, -0.0005664900000000 ] - [ 0.0000719600000000, 0.0000076300000000, 0.0007179000000000 ] - [ 0.0000513900000000, -0.0000038100000000, 0.0007855600000000 ] - [ -0.0000362400000000, 0.0006339100000000, 0.0002251900000000 ] - [ 0.0008859900000000, -0.0015301800000000, 0.0024175400000000 ] - [ 0.0000981200000000, -0.0000940700000000, -0.0001355400000000 ] - [ 0.0001802400000000, 0.0003461700000000, 0.0012733800000000 ] - [ 0.0001957100000000, -0.0001702600000000, 0.0007562800000000 ] - [ -0.0000565700000000, 0.0001344600000000, 0.0004312900000000 ] - [ -0.0001147800000000, 0.0000153100000000, 0.0005999100000000 ] - [ -0.0001320800000000, 0.0000276200000000, 0.0003523100000000 ] - [ 0.0011866200000000, -0.0037398000000000, -0.0032018800000000 ] - [ -0.0008209500000000, 0.0008481400000000, -0.0005077800000000 ] - [ -0.0001935800000000, -0.0002387000000000, -0.0000118700000000 ] - [ -0.0003360200000000, 0.0000177000000000, -0.0001672600000000 ] - [ 0.0006545800000000, 0.0000047500000000, -0.0001378100000000 ] - [ 0.0005851800000000, 0.0003061300000000, 0.0000499900000000 ] - [ 0.0004388600000000, 0.0000594600000000, 0.0005506200000000 ] - [ 0.0003257800000000, -0.0000528700000000, 0.0004917000000000 ] - [ 0.0002540600000000, 0.0001268000000000, -0.0003932000000000 ] - [ -0.0007969800000000, 0.0022904500000000, 0.0047219400000000 ] - [ -0.0001487400000000, 0.0005235200000000, -0.0002335200000000 ] - [ 0.0002562300000000, -0.0001203000000000, 0.0001714900000000 ] - [ -0.0004916800000000, 0.0001339500000000, 0.0002806200000000 ] - [ -0.0003241100000000, 0.0000299900000000, 0.0002063900000000 ] - [ -0.0003063100000000, -0.0001094100000000, 0.0005071300000000 ] - [ -0.0000373100000000, 0.0002876300000000, 0.0005304100000000 ] - [ 0.0003146700000000, 0.0001953500000000, 0.0001215900000000 ] - [ 0.0005769000000000, -0.0001998700000000, 0.0000510200000000 ] - [ 0.0003214400000000, 0.0000760300000000, 0.0004820400000000 ] - [ 0.0004267900000000, -0.0000732100000000, 0.0005490500000000 ] - [ 0.0104638400000000, 0.0094880000000000, -0.0049965600000000 ] - [ -0.0003440900000000, 0.0000011100000000, -0.0007141500000000 ] - [ -0.0003525600000000, -0.0000285500000000, -0.0001166500000000 ] - [ -0.0001770800000000, 0.0002510300000000, -0.0000486600000000 ] - [ -0.0014117800000000, 0.0000551000000000, 0.0005142500000000 ] - [ -0.0003933400000000, 0.0000854000000000, 0.0002746500000000 ] - [ 0.0001003400000000, -0.0003023300000000, 0.0006628000000000 ] - [ -0.0003281200000000, 0.0000485200000000, 0.0004247600000000 ] - [ -0.0002462800000000, -0.0010809200000000, -0.0002839200000000 ] - [ 0.0012306100000000, 0.0011721800000000, -0.0002114100000000 ] - [ 0.0001741500000000, 0.0001234800000000, 0.0000568700000000 ] - [ -0.0001468500000000, -0.0005529600000000, -0.0000633100000000 ] - [ -0.0202273100000000, -0.0193616100000000, -0.0428966500000000 ] - [ 0.0000132500000000, 0.0004935100000000, -0.0000514900000000 ] - [ 0.0001134900000000, 0.0002482900000000, 0.0007206200000000 ] - [ 0.0002196200000000, 0.0004522200000000, 0.0006249800000000 ] - [ 0.0002837800000000, -0.0002447600000000, -0.0005450800000000 ] - [ 0.0001665300000000, 0.0005379100000000, -0.0005455800000000 ] - [ -0.0000283900000000, 0.0001715100000000, 0.0000060400000000 ] - [ 0.0000042400000000, 0.0001444200000000, 0.0000059000000000 ] - [ -0.0001172600000000, -0.0002029200000000, 0.0003097700000000 ] - [ -0.0011356400000000, -0.0011494700000000, 0.0010602800000000 ] - [ 0.0001025600000000, 0.0001577100000000, 0.0003085800000000 ] - [ -0.0001007600000000, -0.0009449500000000, 0.0010579100000000 ] - [ 0.0005619400000000, -0.0003620300000000, -0.0001252300000000 ] - [ 0.0001653400000000, -0.0002732200000000, -0.0003266000000000 ] - [ 0.0001781700000000, -0.0004472800000000, -0.0002670300000000 ] - [ -0.0001879300000000, 0.0000005800000000, -0.0000335400000000 ] - [ 0.0000589400000000, -0.0000926300000000, -0.0004123900000000 ] - [ 0.0028785000000000, 0.0008575200000000, -0.0002399000000000 ] - [ 0.0000103800000000, -0.0001142800000000, -0.0000156000000000 ] - [ -0.0000328900000000, -0.0001990400000000, 0.0000360900000000 ] - [ -0.0043121900000000, -0.0015945700000000, -0.0056894800000000 ] - [ -0.0005932300000000, 0.0009116200000000, -0.0008434100000000 ] - [ 0.0002298200000000, -0.0004619100000000, 0.0006945900000000 ] - [ 0.0001152700000000, -0.0002443600000000, 0.0006419100000000 ] - [ 0.0002568100000000, 0.0001238100000000, -0.0002153200000000 ] - [ 0.0002924500000000, 0.0004714100000000, -0.0003222400000000 ] - [ -0.0000971000000000, 0.0000867000000000, -0.0000323800000000 ] - [ 0.0000883400000000, 0.0003494700000000, -0.0002584900000000 ] - [ -0.0000305300000000, -0.0001280000000000, 0.0003072500000000 ] - [ -0.0016012000000000, 0.0019184900000000, 0.0016059100000000 ] - [ -0.0003612500000000, 0.0013396100000000, 0.0016096100000000 ] - [ 0.0003496100000000, -0.0002286000000000, 0.0003057600000000 ] - [ -0.0017392800000000, 0.0022331800000000, -0.0003611100000000 ] - [ -0.0000234200000000, -0.0005459400000000, -0.0000110200000000 ] - [ 0.0002727300000000, 0.0000031200000000, -0.0009004600000000 ] - [ 0.0002425400000000, -0.0000105600000000, -0.0006751500000000 ] - [ 0.0002027800000000, -0.0003278600000000, 0.0007650700000000 ] - [ -0.0032340600000000, -0.0037055800000000, 0.0047480600000000 ] - [ -0.0001571100000000, 0.0000312400000000, 0.0000308500000000 ] - [ -0.0003687600000000, -0.0000619900000000, -0.0003133000000000 ] - [ -0.0009508500000000, -0.0012035600000000, -0.0009013700000000 ] - [ -0.0006472400000000, 0.0005882400000000, -0.0001512000000000 ] - [ -0.0000983600000000, 0.0000292100000000, -0.0005501200000000 ] - [ 0.0001904100000000, -0.0000160100000000, -0.0009097600000000 ] - [ 0.0007352200000000, 0.0004551800000000, 0.0005144900000000 ] - [ 0.0003603200000000, -0.0004274500000000, 0.0005704700000000 ] - [ -0.0001938200000000, 0.0000849600000000, -0.0003387700000000 ] - [ 0.0000050800000000, -0.0000258100000000, 0.0001407600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0257815500000000, -0.0289344600000000, -0.0485272900000000 ] - [ -0.0012259900000000, 0.0015789200000000, -0.0019360100000000 ] - [ 0.0000958000000000, -0.0005911200000000, 0.0016010900000000 ] - [ 0.0002048600000000, 0.0005797500000000, 0.0011926100000000 ] - [ 0.0009406700000000, 0.0000849300000000, -0.0008979900000000 ] - [ 0.0022545500000000, 0.0012998000000000, -0.0005905600000000 ] - [ 0.0002455800000000, 0.0002277500000000, 0.0009759200000000 ] - [ 0.0001982500000000, -0.0002098400000000, 0.0010459000000000 ] - [ -0.0005233200000000, -0.0010387200000000, -0.0003999700000000 ] - [ -0.0041073300000000, 0.0052348700000000, 0.0050002800000000 ] - [ -0.0008210500000000, 0.0018586700000000, 0.0015832800000000 ] - [ 0.0000161000000000, -0.0013768400000000, 0.0021889400000000 ] - [ 0.0000915700000000, -0.0000703600000000, -0.0001951400000000 ] - [ 0.0001277100000000, 0.0003635100000000, -0.0002519300000000 ] - [ 0.0003884200000000, -0.0007056700000000, 0.0010183500000000 ] - [ 0.0000224700000000, 0.0006104900000000, 0.0006136200000000 ] - [ 0.0121891700000000, 0.0105174800000000, 0.0006439400000000 ] - [ -0.0001115500000000, -0.0003018400000000, 0.0003842000000000 ] - [ 0.0000085900000000, 0.0000354600000000, -0.0011395300000000 ] - [ -0.0000503200000000, -0.0000345500000000, -0.0008980100000000 ] - [ -0.0002692900000000, -0.0001062600000000, 0.0009870800000000 ] - [ -0.0003425300000000, -0.0000943900000000, 0.0012524800000000 ] - [ 0.0001741700000000, -0.0000066700000000, -0.0000342200000000 ] - [ 0.0001945600000000, 0.0000065700000000, -0.0001009200000000 ] - [ 0.0002827000000000, -0.0006384500000000, -0.0009148600000000 ] - [ -0.0006253900000000, 0.0014977600000000, -0.0030649100000000 ] - [ 0.0001499700000000, 0.0000910400000000, -0.0005457000000000 ] - [ 0.0000673300000000, -0.0003507600000000, -0.0019699200000000 ] - [ -0.0004448000000000, 0.0001715800000000, -0.0000751100000000 ] - [ -0.0001905000000000, -0.0001319000000000, 0.0002533200000000 ] - [ -0.0001320900000000, -0.0000134300000000, 0.0000828800000000 ] - [ -0.0001150700000000, -0.0000259000000000, 0.0003305300000000 ] - [ -0.0017639800000000, 0.0036067000000000, 0.0025080000000000 ] - [ 0.0002605400000000, -0.0009696700000000, -0.0001837200000000 ] - [ -0.0003677100000000, 0.0001195700000000, -0.0006806600000000 ] - [ -0.0002225600000000, -0.0001410800000000, -0.0005257100000000 ] - [ -0.0000973900000000, -0.0001293800000000, 0.0008304800000000 ] - [ -0.0000259800000000, -0.0004264900000000, 0.0006434900000000 ] - [ 0.0001190100000000, -0.0001821400000000, 0.0001406400000000 ] - [ 0.0002333800000000, -0.0000689700000000, 0.0001991400000000 ] - [ 0.0003069600000000, -0.0000070900000000, -0.0002979200000000 ] - [ 0.0013544300000000, -0.0022025900000000, -0.0055376900000000 ] - [ 0.0007096200000000, -0.0004044100000000, -0.0004602700000000 ] - [ 0.0003030900000000, 0.0002437600000000, -0.0008648100000000 ] - [ -0.0000634900000000, -0.0000121100000000, 0.0004091900000000 ] - [ -0.0002326400000000, 0.0000929800000000, 0.0004839100000000 ] - [ -0.0002523100000000, 0.0002296800000000, 0.0001847700000000 ] - [ -0.0005226600000000, -0.0001672900000000, 0.0001622600000000 ] - [ 0.0002454200000000, -0.0000755400000000, 0.0005712400000000 ] - [ -0.0000212300000000, 0.0003223300000000, 0.0006421800000000 ] - [ 0.0002380000000000, 0.0000440000000000, 0.0002085500000000 ] - [ 0.0001302800000000, 0.0001959000000000, 0.0001422400000000 ] - [ -0.0109866500000000, -0.0093338000000000, 0.0043263300000000 ] - [ -0.0002153900000000, 0.0001236700000000, 0.0000217900000000 ] - [ -0.0002069200000000, 0.0001499900000000, -0.0005759000000000 ] - [ -0.0003831800000000, -0.0001293000000000, -0.0006443900000000 ] - [ 0.0008495300000000, -0.0001798700000000, 0.0001776700000000 ] - [ -0.0001644000000000, -0.0002081000000000, 0.0004166600000000 ] - [ -0.0006625100000000, 0.0001837400000000, 0.0000290100000000 ] - [ -0.0002291700000000, -0.0001718100000000, 0.0002670400000000 ] - [ 0.0008082800000000, 0.0009630200000000, -0.0004078000000000 ] - [ -0.0006808100000000, -0.0013026600000000, -0.0004796200000000 ] - [ 0.0003848600000000, -0.0002466500000000, -0.0007511100000000 ] - [ 0.0007067300000000, 0.0004326000000000, -0.0006286900000000 ] - [ 0.0198691100000000, 0.0193501700000000, 0.0437084500000000 ] - [ 0.0001007200000000, -0.0000412800000000, 0.0005517600000000 ] - [ 0.0000013100000000, 0.0002072200000000, -0.0002268600000000 ] - [ -0.0001070000000000, -0.0000007400000000, -0.0001280700000000 ] - [ -0.0003955500000000, 0.0006972500000000, 0.0000465600000000 ] - [ -0.0002821900000000, -0.0000826600000000, 0.0000452600000000 ] - [ -0.0000846800000000, 0.0002818400000000, -0.0005076400000000 ] - [ -0.0001184400000000, 0.0003098800000000, -0.0005086100000000 ] - [ 0.0000000400000000, -0.0002546600000000, 0.0001927700000000 ] - [ 0.0010320300000000, 0.0007064400000000, -0.0005636000000000 ] - [ -0.0002183300000000, -0.0006136500000000, 0.0001904000000000 ] - [ -0.0000122900000000, 0.0004986000000000, -0.0005669800000000 ] - [ -0.0004483800000000, -0.0000930300000000, -0.0003753700000000 ] - [ -0.0000518500000000, -0.0001805300000000, -0.0001742500000000 ] - [ -0.0000649900000000, -0.0000073300000000, -0.0002314900000000 ] - [ 0.0003031800000000, -0.0004547000000000, -0.0004649600000000 ] - [ -0.0001723600000000, -0.0003620700000000, -0.0000862400000000 ] - [ -0.0029995500000000, -0.0013122900000000, -0.0002522600000000 ] - [ -0.0001249400000000, -0.0003415700000000, -0.0004860100000000 ] - [ -0.0000799600000000, -0.0002544700000000, -0.0005363700000000 ] - [ 0.0043905400000000, 0.0010987400000000, 0.0061868900000000 ] - [ 0.0007079300000000, -0.0013611000000000, 0.0013476300000000 ] - [ -0.0001164200000000, 0.0000079300000000, -0.0001954800000000 ] - [ -0.0000008300000000, -0.0002098800000000, -0.0001424400000000 ] - [ -0.0001450600000000, 0.0003293900000000, -0.0002878200000000 ] - [ -0.0001787800000000, -0.0000177400000000, -0.0001791400000000 ] - [ 0.0002119100000000, 0.0003685400000000, -0.0004678300000000 ] - [ 0.0000251900000000, 0.0001031300000000, -0.0002415400000000 ] - [ -0.0000843700000000, 0.0005804400000000, 0.0001934400000000 ] - [ 0.0015013600000000, -0.0014784400000000, -0.0011181800000000 ] - [ 0.0002465000000000, -0.0008906800000000, -0.0011160400000000 ] - [ -0.0004631300000000, 0.0006829900000000, 0.0001918300000000 ] - [ 0.0019817900000000, -0.0022022500000000, -0.0004019400000000 ] - [ 0.0003106200000000, 0.0005492300000000, -0.0006911400000000 ] - [ 0.0000135500000000, -0.0000045400000000, 0.0002062500000000 ] - [ 0.0000441900000000, 0.0000101800000000, -0.0000213200000000 ] - [ -0.0004955600000000, 0.0003344300000000, -0.0000664300000000 ] - [ 0.0028810000000000, 0.0036289100000000, -0.0040709400000000 ] - [ -0.0001302000000000, -0.0000309400000000, 0.0006680000000000 ] - [ 0.0000841200000000, 0.0000625600000000, 0.0010155000000000 ] - [ 0.0006667000000000, 0.0012060300000000, 0.0002042600000000 ] - [ 0.0003650800000000, -0.0005954200000000, -0.0005437400000000 ] - [ -0.0001879100000000, -0.0000296600000000, -0.0001473700000000 ] - [ -0.0004795500000000, 0.0000145800000000, 0.0002161100000000 ] - [ -0.0004459500000000, -0.0004581900000000, 0.0001750500000000 ] - [ -0.0000757900000000, 0.0004313600000000, 0.0001229500000000 ] - [ 0.0004819700000000, -0.0000848000000000, 0.0010399700000000 ] - [ 0.0002824000000000, 0.0000263600000000, 0.0005583300000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0086263100000000, 0.0000000000000000, 0.0084184400000000 ] - [ 0.0004027800000000, 0.0000000000000000, 0.0002690600000000 ] - [ 0.0001430200000000, 0.0000000000000000, -0.0009907100000000 ] - [ 0.0000009800000000, 0.0000000000000000, -0.0006357700000000 ] - [ 0.0052995200000000, -0.0066355600000000, 0.0000142700000000 ] - [ 0.0052995200000000, 0.0066355600000000, 0.0000142700000000 ] - [ 0.0001841600000000, -0.0003528900000000, 0.0004576800000000 ] - [ 0.0001841600000000, 0.0003528900000000, 0.0004576800000000 ] - [ 0.0038315400000000, 0.0059339900000000, -0.0026626500000000 ] - [ 0.0038315400000000, -0.0059339900000000, -0.0026626500000000 ] - [ -0.0001368300000000, 0.0004007900000000, 0.0005142400000000 ] - [ -0.0001368300000000, -0.0004007900000000, 0.0005142400000000 ] - [ 0.0006308800000000, 0.0000000000000000, -0.0021544300000000 ] - [ -0.0000135300000000, 0.0000000000000000, -0.0004742800000000 ] - [ 0.0015005400000000, 0.0000000000000000, 0.0079218000000000 ] - [ -0.0003504000000000, 0.0000000000000000, 0.0007420100000000 ] - [ -0.0022773900000000, 0.0000000000000000, -0.0021937500000000 ] - [ -0.0002367100000000, 0.0000000000000000, -0.0005517500000000 ] - [ -0.0001733900000000, 0.0000000000000000, -0.0002713700000000 ] - [ -0.0001649300000000, 0.0000000000000000, -0.0002639200000000 ] - [ -0.0007116800000000, 0.0005037400000000, 0.0012932700000000 ] - [ -0.0007116800000000, -0.0005037400000000, 0.0012932700000000 ] - [ 0.0001047500000000, 0.0001162300000000, 0.0000941000000000 ] - [ 0.0001047500000000, -0.0001162300000000, 0.0000941000000000 ] - [ 0.0000941200000000, -0.0002038600000000, -0.0008549500000000 ] - [ 0.0000941200000000, 0.0002038600000000, -0.0008549500000000 ] - [ 0.0000424800000000, -0.0004443500000000, 0.0007580200000000 ] - [ 0.0000424800000000, 0.0004443500000000, 0.0007580200000000 ] - [ 0.0011303500000000, 0.0000000000000000, -0.0030119800000000 ] - [ -0.0000498200000000, 0.0000000000000000, 0.0000044700000000 ] - [ -0.0000315800000000, 0.0000000000000000, 0.0006748500000000 ] - [ -0.0000725400000000, 0.0000000000000000, 0.0004780500000000 ] - [ -0.0020759600000000, 0.0013641300000000, -0.0006991700000000 ] - [ -0.0005735600000000, -0.0000653700000000, -0.0003690700000000 ] - [ -0.0006297300000000, 0.0000713000000000, -0.0002749400000000 ] - [ -0.0004446900000000, -0.0000194100000000, -0.0002635700000000 ] - [ -0.0009235300000000, -0.0000418300000000, 0.0004135000000000 ] - [ -0.0012468500000000, -0.0013209700000000, 0.0006310500000000 ] - [ 0.0001487500000000, -0.0000623000000000, 0.0002863700000000 ] - [ 0.0001001200000000, -0.0001863500000000, 0.0003290900000000 ] - [ 0.0011039300000000, -0.0009072100000000, -0.0003415700000000 ] - [ 0.0020768400000000, -0.0021272900000000, -0.0038691800000000 ] - [ 0.0004976400000000, -0.0001079400000000, -0.0003993200000000 ] - [ 0.0004569800000000, 0.0000292600000000, -0.0004716600000000 ] - [ 0.0002116000000000, 0.0002219000000000, 0.0006375500000000 ] - [ -0.0001022800000000, 0.0000676000000000, 0.0004561500000000 ] - [ 0.0007745400000000, 0.0010471300000000, -0.0006531700000000 ] - [ -0.0000213000000000, 0.0000828400000000, 0.0002909100000000 ] - [ -0.0012468500000000, 0.0013209700000000, 0.0006310500000000 ] - [ -0.0009235300000000, 0.0000418300000000, 0.0004135000000000 ] - [ 0.0001001200000000, 0.0001863500000000, 0.0003290900000000 ] - [ 0.0001487500000000, 0.0000623000000000, 0.0002863700000000 ] - [ -0.0020759600000000, -0.0013641300000000, -0.0006991700000000 ] - [ -0.0005735600000000, 0.0000653700000000, -0.0003690700000000 ] - [ -0.0006297300000000, -0.0000713000000000, -0.0002749400000000 ] - [ -0.0004446900000000, 0.0000194100000000, -0.0002635700000000 ] - [ 0.0002116000000000, -0.0002219000000000, 0.0006375500000000 ] - [ -0.0001022800000000, -0.0000676000000000, 0.0004561500000000 ] - [ 0.0007745400000000, -0.0010471300000000, -0.0006531700000000 ] - [ -0.0000213000000000, -0.0000828400000000, 0.0002909100000000 ] - [ 0.0020768400000000, 0.0021272900000000, -0.0038691800000000 ] - [ 0.0011039300000000, 0.0009072100000000, -0.0003415700000000 ] - [ 0.0004569800000000, -0.0000292600000000, -0.0004716600000000 ] - [ 0.0004976400000000, 0.0001079400000000, -0.0003993200000000 ] - [ 0.0000722300000000, -0.0000179200000000, -0.0015879400000000 ] - [ 0.0002085100000000, -0.0000537200000000, 0.0000858700000000 ] - [ 0.0003448900000000, 0.0003411500000000, 0.0003816700000000 ] - [ 0.0002082700000000, 0.0002654900000000, 0.0003505300000000 ] - [ 0.0022088800000000, -0.0008140700000000, -0.0032622000000000 ] - [ 0.0006991300000000, -0.0008794700000000, 0.0000965300000000 ] - [ -0.0000143700000000, 0.0003966000000000, -0.0004775600000000 ] - [ 0.0000759000000000, 0.0001374700000000, -0.0002657100000000 ] - [ -0.0011982800000000, -0.0012618400000000, 0.0010596000000000 ] - [ -0.0010262200000000, -0.0002150000000000, 0.0007578600000000 ] - [ -0.0002248300000000, -0.0003439800000000, 0.0002069200000000 ] - [ -0.0001350600000000, -0.0000117300000000, -0.0000834800000000 ] - [ -0.0005191700000000, 0.0001539200000000, 0.0000857500000000 ] - [ -0.0001238400000000, -0.0001822500000000, -0.0001135700000000 ] - [ -0.0012652800000000, 0.0006241500000000, -0.0008400700000000 ] - [ -0.0000970700000000, -0.0004079400000000, -0.0004690100000000 ] - [ 0.0006991300000000, 0.0008794700000000, 0.0000965300000000 ] - [ 0.0022088800000000, 0.0008140700000000, -0.0032622000000000 ] - [ 0.0000759000000000, -0.0001374700000000, -0.0002657100000000 ] - [ -0.0000143700000000, -0.0003966000000000, -0.0004775600000000 ] - [ 0.0000722300000000, 0.0000179200000000, -0.0015879400000000 ] - [ 0.0002085100000000, 0.0000537200000000, 0.0000858700000000 ] - [ 0.0003448900000000, -0.0003411500000000, 0.0003816700000000 ] - [ 0.0002082700000000, -0.0002654900000000, 0.0003505300000000 ] - [ -0.0005191700000000, -0.0001539200000000, 0.0000857500000000 ] - [ -0.0001238400000000, 0.0001822500000000, -0.0001135700000000 ] - [ -0.0012652800000000, -0.0006241500000000, -0.0008400700000000 ] - [ -0.0000970700000000, 0.0004079400000000, -0.0004690100000000 ] - [ -0.0010262200000000, 0.0002150000000000, 0.0007578600000000 ] - [ -0.0011982800000000, 0.0012618400000000, 0.0010596000000000 ] - [ -0.0001350600000000, 0.0000117300000000, -0.0000834800000000 ] - [ -0.0002248300000000, 0.0003439800000000, 0.0002069200000000 ] - [ -0.0244772100000000, 0.0000000000000000, 0.0087541100000000 ] - [ -0.0007082300000000, 0.0000000000000000, -0.0000167000000000 ] - [ -0.0002016900000000, 0.0000000000000000, -0.0002632900000000 ] - [ -0.0000844600000000, 0.0000000000000000, -0.0003429400000000 ] - [ -0.0016715500000000, 0.0002590200000000, 0.0002467500000000 ] - [ -0.0016715500000000, -0.0002590200000000, 0.0002467500000000 ] - [ -0.0007411400000000, -0.0001918600000000, 0.0003357800000000 ] - [ -0.0007411400000000, 0.0001918600000000, 0.0003357800000000 ] - [ 0.0005925500000000, 0.0002474500000000, -0.0002894400000000 ] - [ 0.0005925500000000, -0.0002474500000000, -0.0002894400000000 ] - [ 0.0005922000000000, -0.0001930700000000, -0.0003680800000000 ] - [ 0.0005922000000000, 0.0001930700000000, -0.0003680800000000 ] - [ 0.0024543600000000, 0.0000000000000000, 0.0000695600000000 ] - [ 0.0009491900000000, 0.0000000000000000, 0.0007087900000000 ] - [ 0.0005295900000000, 0.0000000000000000, 0.0004465000000000 ] - [ 0.0003812300000000, 0.0000000000000000, 0.0003489900000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0086883900000000, 0.0000000000000000, -0.0086419400000000 ] - [ -0.0004646000000000, 0.0000000000000000, -0.0005857700000000 ] - [ -0.0002042400000000, 0.0000000000000000, 0.0006772000000000 ] - [ -0.0000600600000000, 0.0000000000000000, 0.0003243400000000 ] - [ -0.0052219000000000, 0.0066604200000000, 0.0003111900000000 ] - [ -0.0052219000000000, -0.0066604200000000, 0.0003111900000000 ] - [ -0.0001231500000000, 0.0003553200000000, -0.0001437300000000 ] - [ -0.0001231500000000, -0.0003553200000000, -0.0001437300000000 ] - [ -0.0038002300000000, -0.0059276300000000, 0.0023436800000000 ] - [ -0.0038002300000000, 0.0059276300000000, 0.0023436800000000 ] - [ 0.0001961200000000, -0.0003985000000000, -0.0008267500000000 ] - [ 0.0001961200000000, 0.0003985000000000, -0.0008267500000000 ] - [ -0.0006812300000000, 0.0000000000000000, 0.0024724400000000 ] - [ -0.0000454100000000, 0.0000000000000000, 0.0007881300000000 ] - [ -0.0015542500000000, 0.0000000000000000, -0.0076395800000000 ] - [ 0.0002922700000000, 0.0000000000000000, -0.0004285700000000 ] - [ 0.0020187600000000, 0.0000000000000000, 0.0014780600000000 ] - [ -0.0000084100000000, 0.0000000000000000, -0.0001283200000000 ] - [ -0.0000720600000000, 0.0000000000000000, -0.0004112300000000 ] - [ -0.0000801500000000, 0.0000000000000000, -0.0004201600000000 ] - [ 0.0009520500000000, -0.0005026700000000, -0.0006074700000000 ] - [ 0.0009520500000000, 0.0005026700000000, -0.0006074700000000 ] - [ 0.0001408700000000, -0.0001174600000000, 0.0005901200000000 ] - [ 0.0001408700000000, 0.0001174600000000, 0.0005901200000000 ] - [ 0.0001541500000000, 0.0002031600000000, 0.0001734500000000 ] - [ 0.0001541500000000, -0.0002031600000000, 0.0001734500000000 ] - [ 0.0002091400000000, 0.0004466500000000, -0.0014443500000000 ] - [ 0.0002091400000000, -0.0004466500000000, -0.0014443500000000 ] - [ -0.0015220500000000, 0.0000000000000000, 0.0035830800000000 ] - [ -0.0001958500000000, 0.0000000000000000, 0.0006799400000000 ] - [ -0.0002147900000000, 0.0000000000000000, 0.0000066300000000 ] - [ -0.0001731300000000, 0.0000000000000000, 0.0002041200000000 ] - [ 0.0015152700000000, -0.0014782500000000, 0.0000000200000000 ] - [ 0.0000132700000000, -0.0000538900000000, -0.0003230900000000 ] - [ 0.0000686200000000, -0.0001886900000000, -0.0004173900000000 ] - [ -0.0001165200000000, -0.0000993200000000, -0.0004294400000000 ] - [ 0.0014796300000000, -0.0000889100000000, 0.0002792800000000 ] - [ 0.0018069200000000, 0.0012029300000000, 0.0000628900000000 ] - [ 0.0004109100000000, -0.0000575000000000, 0.0004060700000000 ] - [ 0.0004603400000000, 0.0000680900000000, 0.0003630000000000 ] - [ -0.0005390300000000, 0.0010246600000000, -0.0003493300000000 ] - [ -0.0014588900000000, 0.0021025500000000, 0.0030799700000000 ] - [ 0.0000652400000000, 0.0002249300000000, -0.0002940600000000 ] - [ 0.0001054500000000, 0.0000892600000000, -0.0002211500000000 ] - [ -0.0007739900000000, -0.0001047300000000, 0.0000558600000000 ] - [ -0.0004565700000000, 0.0000513300000000, 0.0002362700000000 ] - [ -0.0013417000000000, -0.0009346700000000, 0.0013484800000000 ] - [ -0.0005377300000000, 0.0000367800000000, 0.0004018200000000 ] - [ 0.0018069200000000, -0.0012029300000000, 0.0000628900000000 ] - [ 0.0014796300000000, 0.0000889100000000, 0.0002792800000000 ] - [ 0.0004603400000000, -0.0000680900000000, 0.0003630000000000 ] - [ 0.0004109100000000, 0.0000575000000000, 0.0004060700000000 ] - [ 0.0015152700000000, 0.0014782500000000, 0.0000000200000000 ] - [ 0.0000132700000000, 0.0000538900000000, -0.0003230900000000 ] - [ 0.0000686200000000, 0.0001886900000000, -0.0004173900000000 ] - [ -0.0001165200000000, 0.0000993200000000, -0.0004294400000000 ] - [ -0.0007739900000000, 0.0001047300000000, 0.0000558600000000 ] - [ -0.0004565700000000, -0.0000513300000000, 0.0002362700000000 ] - [ -0.0013417000000000, 0.0009346700000000, 0.0013484800000000 ] - [ -0.0005377300000000, -0.0000367800000000, 0.0004018200000000 ] - [ -0.0014588900000000, -0.0021025500000000, 0.0030799700000000 ] - [ -0.0005390300000000, -0.0010246600000000, -0.0003493300000000 ] - [ 0.0001054500000000, -0.0000892600000000, -0.0002211500000000 ] - [ 0.0000652400000000, -0.0002249300000000, -0.0002940600000000 ] - [ 0.0001011200000000, 0.0004520300000000, 0.0021322800000000 ] - [ -0.0000886100000000, 0.0005114600000000, 0.0004186700000000 ] - [ -0.0002252100000000, 0.0001172300000000, 0.0001212800000000 ] - [ -0.0000889100000000, 0.0001913200000000, 0.0001517900000000 ] - [ -0.0024509700000000, 0.0014588100000000, 0.0028550700000000 ] - [ -0.0008187400000000, 0.0013377600000000, -0.0006016700000000 ] - [ -0.0001010000000000, 0.0000586500000000, -0.0000248100000000 ] - [ -0.0001924700000000, 0.0003199200000000, -0.0002382800000000 ] - [ 0.0010826800000000, 0.0008056800000000, -0.0005585600000000 ] - [ 0.0009132300000000, -0.0002336600000000, -0.0002547000000000 ] - [ 0.0001067100000000, -0.0001137300000000, 0.0002951100000000 ] - [ 0.0000172400000000, -0.0004444900000000, 0.0005847100000000 ] - [ 0.0006359400000000, -0.0006107300000000, -0.0005895000000000 ] - [ 0.0002406300000000, -0.0002735300000000, -0.0003891000000000 ] - [ 0.0013836800000000, -0.0010815800000000, 0.0003416500000000 ] - [ 0.0002142100000000, -0.0000467000000000, -0.0000324100000000 ] - [ -0.0008187400000000, -0.0013377600000000, -0.0006016700000000 ] - [ -0.0024509700000000, -0.0014588100000000, 0.0028550700000000 ] - [ -0.0001924700000000, -0.0003199200000000, -0.0002382800000000 ] - [ -0.0001010000000000, -0.0000586500000000, -0.0000248100000000 ] - [ 0.0001011200000000, -0.0004520300000000, 0.0021322800000000 ] - [ -0.0000886100000000, -0.0005114600000000, 0.0004186700000000 ] - [ -0.0002252100000000, -0.0001172300000000, 0.0001212800000000 ] - [ -0.0000889100000000, -0.0001913200000000, 0.0001517900000000 ] - [ 0.0006359400000000, 0.0006107300000000, -0.0005895000000000 ] - [ 0.0002406300000000, 0.0002735300000000, -0.0003891000000000 ] - [ 0.0013836800000000, 0.0010815800000000, 0.0003416500000000 ] - [ 0.0002142100000000, 0.0000467000000000, -0.0000324100000000 ] - [ 0.0009132300000000, 0.0002336600000000, -0.0002547000000000 ] - [ 0.0010826800000000, -0.0008056800000000, -0.0005585600000000 ] - [ 0.0000172400000000, 0.0004444900000000, 0.0005847100000000 ] - [ 0.0001067100000000, 0.0001137300000000, 0.0002951100000000 ] - [ 0.0249208600000000, 0.0000000000000000, -0.0094563200000000 ] - [ 0.0009974800000000, 0.0000000000000000, -0.0006831100000000 ] - [ 0.0004912800000000, 0.0000000000000000, -0.0004359500000000 ] - [ 0.0003732800000000, 0.0000000000000000, -0.0003558300000000 ] - [ 0.0013839900000000, -0.0002635400000000, 0.0004471700000000 ] - [ 0.0013839900000000, 0.0002635400000000, 0.0004471700000000 ] - [ 0.0004552900000000, 0.0001919300000000, 0.0003643100000000 ] - [ 0.0004552900000000, -0.0001919300000000, 0.0003643100000000 ] - [ -0.0008793100000000, -0.0002458600000000, -0.0004080000000000 ] - [ -0.0008793100000000, 0.0002458600000000, -0.0004080000000000 ] - [ -0.0008810700000000, 0.0001941400000000, -0.0003309300000000 ] - [ -0.0008810700000000, -0.0001941400000000, -0.0003309300000000 ] - [ -0.0021660500000000, 0.0000000000000000, 0.0006237000000000 ] - [ -0.0006619900000000, 0.0000000000000000, -0.0000110300000000 ] - [ -0.0002414600000000, 0.0000000000000000, 0.0002522400000000 ] - [ -0.0000931800000000, 0.0000000000000000, 0.0003490500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000336000000000, -0.0095210300000000, -0.0001684600000000 ] - [ -0.0000200400000000, 0.0026521800000000, -0.0001512500000000 ] - [ -0.0000231500000000, -0.0015848400000000, -0.0001506800000000 ] - [ -0.0000216600000000, 0.0014599900000000, -0.0001510800000000 ] - [ -0.0075159000000000, 0.0060377000000000, -0.0001536900000000 ] - [ 0.0075314200000000, 0.0060357100000000, 0.0004656300000000 ] - [ -0.0000479000000000, 0.0000221200000000, 0.0000403100000000 ] - [ 0.0000933900000000, 0.0000237000000000, 0.0002668600000000 ] - [ 0.0070151800000000, 0.0064467500000000, -0.0031786700000000 ] - [ -0.0069472000000000, 0.0064466400000000, 0.0028536100000000 ] - [ 0.0001739900000000, 0.0000138800000000, 0.0002118800000000 ] - [ -0.0001281300000000, 0.0000143700000000, -0.0005131000000000 ] - [ -0.0000218500000000, -0.0029129400000000, 0.0001497700000000 ] - [ -0.0000251300000000, 0.0017607200000000, 0.0001539600000000 ] - [ -0.0000183900000000, -0.0035506900000000, 0.0001676600000000 ] - [ -0.0000243200000000, 0.0021622900000000, 0.0001495900000000 ] - [ -0.0001213200000000, 0.0014069900000000, -0.0003366400000000 ] - [ -0.0001245100000000, -0.0005599100000000, -0.0003389200000000 ] - [ -0.0001242100000000, 0.0001165100000000, -0.0003403500000000 ] - [ -0.0001239500000000, -0.0001131900000000, -0.0003419400000000 ] - [ 0.0011282300000000, -0.0005921100000000, -0.0008459500000000 ] - [ -0.0008833300000000, -0.0005945400000000, 0.0015260700000000 ] - [ 0.0001151400000000, -0.0000043400000000, 0.0004502600000000 ] - [ 0.0001316600000000, -0.0000040100000000, 0.0002302800000000 ] - [ -0.0000293600000000, -0.0000406400000000, -0.0007206500000000 ] - [ 0.0002777000000000, -0.0000408100000000, 0.0000404400000000 ] - [ -0.0002004300000000, -0.0006451400000000, 0.0011693600000000 ] - [ 0.0004505500000000, -0.0006472800000000, -0.0018513700000000 ] - [ -0.0001211100000000, 0.0013590700000000, 0.0003363900000000 ] - [ -0.0001237600000000, -0.0005310000000000, 0.0003425300000000 ] - [ -0.0001244500000000, 0.0002181100000000, 0.0003388700000000 ] - [ -0.0001244500000000, -0.0001395000000000, 0.0003383100000000 ] - [ -0.0009768700000000, 0.0009728900000000, 0.0001011200000000 ] - [ 0.0001018300000000, -0.0005942100000000, -0.0005164500000000 ] - [ -0.0004858500000000, 0.0002780300000000, -0.0004491200000000 ] - [ -0.0000836100000000, -0.0003937000000000, -0.0002320900000000 ] - [ 0.0013570700000000, 0.0008257100000000, 0.0004104300000000 ] - [ -0.0012574800000000, -0.0017162700000000, 0.0007292600000000 ] - [ 0.0003103400000000, -0.0000015400000000, 0.0003598200000000 ] - [ 0.0002445100000000, -0.0001248300000000, 0.0003325300000000 ] - [ 0.0005048100000000, -0.0011883800000000, -0.0002303300000000 ] - [ -0.0004986700000000, 0.0041901200000000, 0.0047848600000000 ] - [ 0.0003073400000000, -0.0000201300000000, -0.0004046200000000 ] - [ 0.0002763000000000, 0.0001250900000000, -0.0002798800000000 ] - [ 0.0004140400000000, 0.0008706700000000, -0.0001302500000000 ] - [ -0.0006239200000000, -0.0004663900000000, 0.0005111500000000 ] - [ 0.0007444800000000, 0.0011163700000000, 0.0009110300000000 ] - [ -0.0007382200000000, -0.0005593500000000, 0.0001594500000000 ] - [ 0.0018161600000000, -0.0015930400000000, -0.0000372200000000 ] - [ -0.0007960100000000, 0.0009449600000000, 0.0002815800000000 ] - [ 0.0003119200000000, -0.0000002200000000, 0.0003572900000000 ] - [ 0.0002466400000000, 0.0001222300000000, 0.0003304200000000 ] - [ 0.0004200700000000, 0.0010980800000000, -0.0007910300000000 ] - [ -0.0006607100000000, -0.0004705300000000, -0.0001747400000000 ] - [ -0.0000723200000000, 0.0004027200000000, -0.0002421300000000 ] - [ -0.0004739300000000, -0.0002673700000000, -0.0004590500000000 ] - [ -0.0009705000000000, 0.0007436800000000, 0.0008213500000000 ] - [ 0.0000675000000000, -0.0005911300000000, 0.0001793100000000 ] - [ -0.0012982500000000, 0.0009856100000000, -0.0002211200000000 ] - [ 0.0001830000000000, -0.0006861900000000, 0.0005331800000000 ] - [ 0.0012878600000000, 0.0043317000000000, -0.0057292000000000 ] - [ 0.0000453700000000, -0.0013150700000000, -0.0004574100000000 ] - [ 0.0002814900000000, 0.0000010500000000, -0.0004120700000000 ] - [ 0.0002498300000000, -0.0001442200000000, -0.0002880600000000 ] - [ 0.0031969000000000, 0.0041302300000000, 0.0024828800000000 ] - [ -0.0006180500000000, -0.0008611400000000, -0.0002984200000000 ] - [ 0.0002557800000000, 0.0005528100000000, 0.0002520200000000 ] - [ -0.0001037900000000, -0.0000750400000000, 0.0002372600000000 ] - [ -0.0008875200000000, 0.0032163500000000, 0.0034909200000000 ] - [ 0.0000779700000000, -0.0010944600000000, 0.0000803700000000 ] - [ -0.0000302900000000, 0.0002654900000000, -0.0001875900000000 ] - [ -0.0000603900000000, 0.0001707200000000, -0.0002806300000000 ] - [ -0.0013845900000000, -0.0017945300000000, 0.0014538000000000 ] - [ 0.0010587000000000, 0.0006115200000000, -0.0003404600000000 ] - [ -0.0001144100000000, -0.0003200000000000, 0.0002185900000000 ] - [ -0.0000051500000000, -0.0001248700000000, 0.0002637500000000 ] - [ -0.0001311500000000, 0.0001325500000000, -0.0001629200000000 ] - [ 0.0002044900000000, -0.0005266300000000, -0.0002753700000000 ] - [ -0.0004000100000000, 0.0005274600000000, 0.0002065400000000 ] - [ 0.0004023300000000, -0.0008446600000000, -0.0006751900000000 ] - [ -0.0001845400000000, -0.0015472700000000, -0.0005782400000000 ] - [ 0.0005534500000000, 0.0025419300000000, -0.0038466900000000 ] - [ -0.0000500000000000, -0.0002820700000000, -0.0002180600000000 ] - [ -0.0000800300000000, -0.0001876600000000, -0.0003109600000000 ] - [ -0.0030563000000000, 0.0037170400000000, -0.0019493500000000 ] - [ 0.0007263400000000, -0.0013116200000000, 0.0007945900000000 ] - [ -0.0001446800000000, 0.0000998200000000, 0.0002447200000000 ] - [ 0.0002147400000000, -0.0005275900000000, 0.0002595300000000 ] - [ 0.0002399900000000, 0.0005838100000000, -0.0003343100000000 ] - [ -0.0000932400000000, -0.0000728600000000, -0.0002233300000000 ] - [ 0.0005056800000000, 0.0009756900000000, -0.0007048300000000 ] - [ -0.0002920300000000, -0.0003930000000000, 0.0001797200000000 ] - [ -0.0011731300000000, 0.0010672500000000, 0.0008399700000000 ] - [ 0.0012706800000000, -0.0013396500000000, -0.0009539800000000 ] - [ -0.0001082400000000, 0.0003292800000000, 0.0002331400000000 ] - [ 0.0000022800000000, 0.0001331500000000, 0.0002769900000000 ] - [ 0.0001296000000000, -0.0334047900000000, -0.0002741400000000 ] - [ 0.0001434000000000, 0.0015261100000000, -0.0003483300000000 ] - [ 0.0001435300000000, -0.0001561700000000, -0.0003488500000000 ] - [ 0.0001435100000000, 0.0001387300000000, -0.0003488100000000 ] - [ 0.0001172900000000, 0.0011879400000000, 0.0021511500000000 ] - [ -0.0004047600000000, 0.0011850800000000, -0.0014399700000000 ] - [ -0.0003360500000000, 0.0001107200000000, -0.0001936900000000 ] - [ 0.0000475400000000, 0.0001120700000000, 0.0008911600000000 ] - [ -0.0003371400000000, 0.0000000300000000, -0.0000365600000000 ] - [ 0.0000498200000000, 0.0000010500000000, -0.0006602200000000 ] - [ 0.0001032100000000, -0.0000002300000000, -0.0007701200000000 ] - [ -0.0003901500000000, 0.0000013700000000, 0.0000717900000000 ] - [ 0.0001441700000000, -0.0011775100000000, 0.0003482900000000 ] - [ 0.0001435400000000, 0.0011467000000000, 0.0003482400000000 ] - [ 0.0001436100000000, -0.0001174000000000, 0.0003492000000000 ] - [ 0.0001437100000000, 0.0001231200000000, 0.0003493900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0112836800000000, 0.0000000000000000, 0.0019319100000000 ] - [ 0.0001099200000000, 0.0000000000000000, -0.0011821600000000 ] - [ -0.0005510600000000, 0.0000000000000000, 0.0018150100000000 ] - [ 0.0000380100000000, 0.0000000000000000, 0.0009266700000000 ] - [ -0.0031085500000000, 0.0024628500000000, -0.0029460400000000 ] - [ -0.0031085500000000, -0.0024628500000000, -0.0029460400000000 ] - [ 0.0003890700000000, -0.0001886200000000, 0.0017399400000000 ] - [ 0.0003890700000000, 0.0001886200000000, 0.0017399400000000 ] - [ -0.0042668500000000, -0.0047360000000000, -0.0007283000000000 ] - [ -0.0042668500000000, 0.0047360000000000, -0.0007283000000000 ] - [ -0.0000458700000000, 0.0005966400000000, 0.0014663300000000 ] - [ -0.0000458700000000, -0.0005966400000000, 0.0014663300000000 ] - [ -0.0029741600000000, 0.0000000000000000, 0.0033403100000000 ] - [ -0.0003429400000000, 0.0000000000000000, 0.0007631000000000 ] - [ 0.0054487500000000, 0.0000000000000000, 0.0055863100000000 ] - [ 0.0004677400000000, 0.0000000000000000, -0.0003555200000000 ] - [ -0.0014216300000000, 0.0000000000000000, 0.0020279500000000 ] - [ -0.0002363600000000, 0.0000000000000000, 0.0004470400000000 ] - [ 0.0000595200000000, 0.0000000000000000, -0.0011888100000000 ] - [ -0.0000360100000000, 0.0000000000000000, -0.0008568400000000 ] - [ 0.0005020700000000, -0.0004376100000000, 0.0005518600000000 ] - [ 0.0005020700000000, 0.0004376100000000, 0.0005518600000000 ] - [ 0.0001764500000000, 0.0001430000000000, -0.0003019400000000 ] - [ 0.0001764500000000, -0.0001430000000000, -0.0003019400000000 ] - [ -0.0000770700000000, -0.0002614400000000, -0.0011246400000000 ] - [ -0.0000770700000000, 0.0002614400000000, -0.0011246400000000 ] - [ 0.0005300600000000, 0.0005743400000000, -0.0008379100000000 ] - [ 0.0005300600000000, -0.0005743400000000, -0.0008379100000000 ] - [ -0.0003848500000000, 0.0000000000000000, -0.0003900500000000 ] - [ -0.0001436300000000, 0.0000000000000000, 0.0008316400000000 ] - [ -0.0001709500000000, 0.0000000000000000, -0.0007421000000000 ] - [ -0.0001592300000000, 0.0000000000000000, -0.0000601300000000 ] - [ -0.0017127500000000, 0.0010341900000000, -0.0000152000000000 ] - [ -0.0001646700000000, -0.0002697800000000, -0.0001870300000000 ] - [ -0.0001509100000000, -0.0002166000000000, -0.0006256300000000 ] - [ -0.0002845400000000, 0.0000242200000000, -0.0005360400000000 ] - [ 0.0006092200000000, 0.0001482800000000, 0.0009727800000000 ] - [ 0.0010082900000000, 0.0005723200000000, 0.0004074500000000 ] - [ 0.0002175500000000, -0.0001188200000000, -0.0000009300000000 ] - [ 0.0001950900000000, -0.0001588400000000, 0.0001378900000000 ] - [ -0.0000112800000000, 0.0007951400000000, -0.0000648600000000 ] - [ -0.0004420700000000, 0.0025727100000000, 0.0051061200000000 ] - [ 0.0004101500000000, -0.0001293100000000, -0.0005770700000000 ] - [ 0.0001968000000000, 0.0001604200000000, -0.0007581500000000 ] - [ 0.0004869200000000, 0.0001148200000000, -0.0003682900000000 ] - [ -0.0001268800000000, 0.0003157200000000, 0.0002338600000000 ] - [ -0.0011274100000000, 0.0003522900000000, -0.0009784800000000 ] - [ -0.0005675000000000, -0.0002885400000000, 0.0003440700000000 ] - [ 0.0010082900000000, -0.0005723200000000, 0.0004074500000000 ] - [ 0.0006092200000000, -0.0001482800000000, 0.0009727800000000 ] - [ 0.0001950900000000, 0.0001588400000000, 0.0001378900000000 ] - [ 0.0002175500000000, 0.0001188200000000, -0.0000009300000000 ] - [ -0.0017127500000000, -0.0010341900000000, -0.0000152000000000 ] - [ -0.0001646700000000, 0.0002697800000000, -0.0001870300000000 ] - [ -0.0001509100000000, 0.0002166000000000, -0.0006256300000000 ] - [ -0.0002845400000000, -0.0000242200000000, -0.0005360400000000 ] - [ 0.0004869200000000, -0.0001148200000000, -0.0003682900000000 ] - [ -0.0001268800000000, -0.0003157200000000, 0.0002338600000000 ] - [ -0.0011274100000000, -0.0003522900000000, -0.0009784800000000 ] - [ -0.0005675000000000, 0.0002885400000000, 0.0003440700000000 ] - [ -0.0004420700000000, -0.0025727100000000, 0.0051061200000000 ] - [ -0.0000112800000000, -0.0007951400000000, -0.0000648600000000 ] - [ 0.0001968000000000, -0.0001604200000000, -0.0007581500000000 ] - [ 0.0004101500000000, 0.0001293100000000, -0.0005770700000000 ] - [ -0.0026568100000000, -0.0004276600000000, 0.0002985200000000 ] - [ -0.0001202000000000, -0.0000215400000000, 0.0005873200000000 ] - [ 0.0000203700000000, 0.0000450400000000, -0.0003028800000000 ] - [ 0.0000050200000000, 0.0002117300000000, -0.0000779300000000 ] - [ -0.0002658400000000, 0.0008282100000000, 0.0041605600000000 ] - [ 0.0000163000000000, 0.0005936900000000, 0.0001667400000000 ] - [ -0.0002870400000000, 0.0005156200000000, -0.0009091800000000 ] - [ -0.0001497800000000, 0.0002536800000000, -0.0005661000000000 ] - [ 0.0007645600000000, 0.0006249300000000, -0.0003068300000000 ] - [ 0.0004052900000000, -0.0002543800000000, 0.0004400000000000 ] - [ -0.0001033500000000, -0.0003412000000000, 0.0000474800000000 ] - [ 0.0001023900000000, 0.0000901900000000, -0.0003133500000000 ] - [ 0.0005884900000000, -0.0008283300000000, -0.0009364700000000 ] - [ 0.0001014000000000, -0.0002132000000000, -0.0004553000000000 ] - [ -0.0011305700000000, 0.0008655200000000, -0.0000832800000000 ] - [ 0.0001091800000000, -0.0002428200000000, -0.0000261800000000 ] - [ 0.0000163000000000, -0.0005936900000000, 0.0001667400000000 ] - [ -0.0002658400000000, -0.0008282100000000, 0.0041605600000000 ] - [ -0.0001497800000000, -0.0002536800000000, -0.0005661000000000 ] - [ -0.0002870400000000, -0.0005156200000000, -0.0009091800000000 ] - [ -0.0026568100000000, 0.0004276600000000, 0.0002985200000000 ] - [ -0.0001202000000000, 0.0000215400000000, 0.0005873200000000 ] - [ 0.0000203700000000, -0.0000450400000000, -0.0003028800000000 ] - [ 0.0000050200000000, -0.0002117300000000, -0.0000779300000000 ] - [ 0.0005884900000000, 0.0008283300000000, -0.0009364700000000 ] - [ 0.0001014000000000, 0.0002132000000000, -0.0004553000000000 ] - [ -0.0011305700000000, -0.0008655200000000, -0.0000832800000000 ] - [ 0.0001091800000000, 0.0002428200000000, -0.0000261800000000 ] - [ 0.0004052900000000, 0.0002543800000000, 0.0004400000000000 ] - [ 0.0007645600000000, -0.0006249300000000, -0.0003068300000000 ] - [ 0.0001023900000000, -0.0000901900000000, -0.0003133500000000 ] - [ -0.0001033500000000, 0.0003412000000000, 0.0000474800000000 ] - [ 0.0091499500000000, 0.0000000000000000, -0.0218236100000000 ] - [ 0.0004751500000000, 0.0000000000000000, -0.0010639600000000 ] - [ 0.0002289000000000, 0.0000000000000000, 0.0004788000000000 ] - [ 0.0001490500000000, 0.0000000000000000, 0.0000644800000000 ] - [ -0.0002442600000000, 0.0018008200000000, 0.0009641800000000 ] - [ -0.0002442600000000, -0.0018008200000000, 0.0009641800000000 ] - [ -0.0001568200000000, -0.0005401800000000, 0.0010752700000000 ] - [ -0.0001568200000000, 0.0005401800000000, 0.0010752700000000 ] - [ -0.0001235300000000, 0.0004215900000000, -0.0001398600000000 ] - [ -0.0001235300000000, -0.0004215900000000, -0.0001398600000000 ] - [ -0.0002017900000000, -0.0003109600000000, -0.0001375200000000 ] - [ -0.0002017900000000, 0.0003109600000000, -0.0001375200000000 ] - [ 0.0004200200000000, 0.0000000000000000, -0.0008997700000000 ] - [ -0.0002162900000000, 0.0000000000000000, -0.0002074000000000 ] - [ 0.0000461600000000, 0.0000000000000000, 0.0010610100000000 ] - [ 0.0001436500000000, 0.0000000000000000, 0.0007061500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0112814200000000, 0.0000000000000000, -0.0022503500000000 ] - [ -0.0001622500000000, 0.0000000000000000, 0.0008684200000000 ] - [ 0.0005064800000000, 0.0000000000000000, -0.0021257000000000 ] - [ -0.0000878800000000, 0.0000000000000000, -0.0012310800000000 ] - [ 0.0031872400000000, -0.0024857100000000, 0.0032589200000000 ] - [ 0.0031872400000000, 0.0024857100000000, 0.0032589200000000 ] - [ -0.0003388200000000, 0.0001947000000000, -0.0014331600000000 ] - [ -0.0003388200000000, -0.0001947000000000, -0.0014331600000000 ] - [ 0.0043036500000000, 0.0047256600000000, 0.0004322000000000 ] - [ 0.0043036500000000, -0.0047256600000000, 0.0004322000000000 ] - [ 0.0001009400000000, -0.0005918700000000, -0.0017772700000000 ] - [ 0.0001009400000000, 0.0005918700000000, -0.0017772700000000 ] - [ 0.0028922700000000, 0.0000000000000000, -0.0030207500000000 ] - [ 0.0002893000000000, 0.0000000000000000, -0.0004603700000000 ] - [ -0.0055593800000000, 0.0000000000000000, -0.0052806400000000 ] - [ -0.0005235200000000, 0.0000000000000000, 0.0006694500000000 ] - [ 0.0011772000000000, 0.0000000000000000, -0.0026993300000000 ] - [ -0.0000111800000000, 0.0000000000000000, -0.0011283600000000 ] - [ -0.0003077200000000, 0.0000000000000000, 0.0005085500000000 ] - [ -0.0002108200000000, 0.0000000000000000, 0.0001717000000000 ] - [ -0.0002609900000000, 0.0004403400000000, 0.0001364100000000 ] - [ -0.0002609900000000, -0.0004403400000000, 0.0001364100000000 ] - [ 0.0000701900000000, -0.0001452200000000, 0.0009853800000000 ] - [ 0.0000701900000000, 0.0001452200000000, 0.0009853800000000 ] - [ 0.0003247900000000, 0.0002607200000000, 0.0004436700000000 ] - [ 0.0003247900000000, -0.0002607200000000, 0.0004436700000000 ] - [ -0.0002818900000000, -0.0005739200000000, 0.0001454600000000 ] - [ -0.0002818900000000, 0.0005739200000000, 0.0001454600000000 ] - [ 0.0000498200000000, 0.0000000000000000, 0.0009918900000000 ] - [ -0.0001038600000000, 0.0000000000000000, -0.0001530500000000 ] - [ -0.0000750200000000, 0.0000000000000000, 0.0014226800000000 ] - [ -0.0000876400000000, 0.0000000000000000, 0.0007433700000000 ] - [ 0.0011495800000000, -0.0011538100000000, -0.0006748700000000 ] - [ -0.0003957700000000, 0.0001481000000000, -0.0005045100000000 ] - [ -0.0004119700000000, 0.0000987400000000, -0.0000666600000000 ] - [ -0.0002756600000000, -0.0001469900000000, -0.0001572100000000 ] - [ -0.0000536200000000, -0.0002711600000000, -0.0002831600000000 ] - [ -0.0004531900000000, -0.0006969000000000, 0.0002848500000000 ] - [ 0.0003402200000000, -0.0000038000000000, 0.0006935200000000 ] - [ 0.0003647700000000, 0.0000393700000000, 0.0005536200000000 ] - [ 0.0005711200000000, -0.0006731200000000, -0.0006288200000000 ] - [ 0.0011455700000000, -0.0026531900000000, -0.0058850100000000 ] - [ 0.0001498900000000, 0.0002498800000000, -0.0001154300000000 ] - [ 0.0003614000000000, -0.0000367800000000, 0.0000664700000000 ] - [ -0.0010365000000000, 0.0000071400000000, 0.0010552600000000 ] - [ -0.0004305500000000, -0.0001934600000000, 0.0004584400000000 ] - [ 0.0005843200000000, -0.0002314100000000, 0.0016787900000000 ] - [ 0.0000113400000000, 0.0004134600000000, 0.0003464000000000 ] - [ -0.0004531900000000, 0.0006969000000000, 0.0002848500000000 ] - [ -0.0000536200000000, 0.0002711600000000, -0.0002831600000000 ] - [ 0.0003647700000000, -0.0000393700000000, 0.0005536200000000 ] - [ 0.0003402200000000, 0.0000038000000000, 0.0006935200000000 ] - [ 0.0011495800000000, 0.0011538100000000, -0.0006748700000000 ] - [ -0.0003957700000000, -0.0001481000000000, -0.0005045100000000 ] - [ -0.0004119700000000, -0.0000987400000000, -0.0000666600000000 ] - [ -0.0002756600000000, 0.0001469900000000, -0.0001572100000000 ] - [ -0.0010365000000000, -0.0000071400000000, 0.0010552600000000 ] - [ -0.0004305500000000, 0.0001934600000000, 0.0004584400000000 ] - [ 0.0005843200000000, 0.0002314100000000, 0.0016787900000000 ] - [ 0.0000113400000000, -0.0004134600000000, 0.0003464000000000 ] - [ 0.0011455700000000, 0.0026531900000000, -0.0058850100000000 ] - [ 0.0005711200000000, 0.0006731200000000, -0.0006288200000000 ] - [ 0.0003614000000000, 0.0000367800000000, 0.0000664700000000 ] - [ 0.0001498900000000, -0.0002498800000000, -0.0001154300000000 ] - [ 0.0028138200000000, 0.0008398000000000, 0.0002650100000000 ] - [ 0.0002360500000000, 0.0004765400000000, -0.0000867000000000 ] - [ 0.0000938900000000, 0.0004115800000000, 0.0008034700000000 ] - [ 0.0001095400000000, 0.0002418300000000, 0.0005763600000000 ] - [ 0.0000820300000000, -0.0002922700000000, -0.0046577900000000 ] - [ -0.0001295100000000, -0.0001423000000000, -0.0006665500000000 ] - [ 0.0001758700000000, -0.0000636400000000, 0.0004116700000000 ] - [ 0.0000356600000000, 0.0002029300000000, 0.0000646700000000 ] - [ -0.0008796500000000, -0.0010800900000000, 0.0008032700000000 ] - [ -0.0005183800000000, -0.0001974000000000, 0.0000545600000000 ] - [ -0.0000132300000000, -0.0001150300000000, 0.0004524600000000 ] - [ -0.0002184300000000, -0.0005447700000000, 0.0008133000000000 ] - [ -0.0004717900000000, 0.0003712500000000, 0.0004347700000000 ] - [ 0.0000118000000000, -0.0002406400000000, -0.0000435100000000 ] - [ 0.0012496800000000, -0.0013251100000000, -0.0004235000000000 ] - [ 0.0000054900000000, -0.0002113500000000, -0.0004760200000000 ] - [ -0.0001295100000000, 0.0001423000000000, -0.0006665500000000 ] - [ 0.0000820300000000, 0.0002922700000000, -0.0046577900000000 ] - [ 0.0000356600000000, -0.0002029300000000, 0.0000646700000000 ] - [ 0.0001758700000000, 0.0000636400000000, 0.0004116700000000 ] - [ 0.0028138200000000, -0.0008398000000000, 0.0002650100000000 ] - [ 0.0002360500000000, -0.0004765400000000, -0.0000867000000000 ] - [ 0.0000938900000000, -0.0004115800000000, 0.0008034700000000 ] - [ 0.0001095400000000, -0.0002418300000000, 0.0005763600000000 ] - [ -0.0004717900000000, -0.0003712500000000, 0.0004347700000000 ] - [ 0.0000118000000000, 0.0002406400000000, -0.0000435100000000 ] - [ 0.0012496800000000, 0.0013251100000000, -0.0004235000000000 ] - [ 0.0000054900000000, 0.0002113500000000, -0.0004760200000000 ] - [ -0.0005183800000000, 0.0001974000000000, 0.0000545600000000 ] - [ -0.0008796500000000, 0.0010800900000000, 0.0008032700000000 ] - [ -0.0002184300000000, 0.0005447700000000, 0.0008133000000000 ] - [ -0.0000132300000000, 0.0001150300000000, 0.0004524600000000 ] - [ -0.0090415900000000, 0.0000000000000000, 0.0212826800000000 ] - [ -0.0001889900000000, 0.0000000000000000, 0.0003659200000000 ] - [ 0.0000589600000000, 0.0000000000000000, -0.0011841500000000 ] - [ 0.0001383500000000, 0.0000000000000000, -0.0007644200000000 ] - [ -0.0000442700000000, -0.0017904100000000, -0.0002699200000000 ] - [ -0.0000442700000000, 0.0017904100000000, -0.0002699200000000 ] - [ -0.0001290800000000, 0.0005445300000000, -0.0003790400000000 ] - [ -0.0001290800000000, -0.0005445300000000, -0.0003790400000000 ] - [ -0.0001627300000000, -0.0004202100000000, -0.0005607400000000 ] - [ -0.0001627300000000, 0.0004202100000000, -0.0005607400000000 ] - [ -0.0000859200000000, 0.0003127800000000, -0.0005588500000000 ] - [ -0.0000859200000000, -0.0003127800000000, -0.0005588500000000 ] - [ -0.0001333000000000, 0.0000000000000000, 0.0016014700000000 ] - [ 0.0005042200000000, 0.0000000000000000, 0.0009064500000000 ] - [ 0.0002404100000000, 0.0000000000000000, -0.0003645900000000 ] - [ 0.0001437600000000, 0.0000000000000000, -0.0000102700000000 ]