# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1802727b-11e3-48e9-9257-eb454bb5678f/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 Al4CO4 / Cmc2_1 (36) / materials id 13703](https://mdr.nims.go.jp/datasets/851edbaf-43fa-4fd5-b49e-660536ec4efd) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.881074765000000, -4.275370170000000, 0.000000000000000 ] # a - [ 2.881074765000000, 4.275370170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.121700819999999 ] # c points: - symbol: C # 1 coordinates: [ 0.194887640000000, 0.805112360000000, 0.115101540000000 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.805112360000000, 0.194887640000000, 0.615101540000000 ] mass: 12.010700 - symbol: O # 3 coordinates: [ 0.179017670000000, 0.310032930000000, 0.323577410000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.820982330000000, 0.689967070000000, 0.823577410000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.689967070000000, 0.820982330000000, 0.323577410000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.310032930000000, 0.179017670000000, 0.823577410000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.558105670000000, 0.441894330000000, 0.089447260000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.441894330000000, 0.558105670000000, 0.589447260000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.804616170000000, 0.195383830000000, 0.944789020000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.195383830000000, 0.804616170000000, 0.444789020000000 ] mass: 15.999400 - symbol: Al # 11 coordinates: [ 0.106994330000000, 0.435011370000000, 0.499571360000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.893005670000000, 0.564988630000000, 0.999571360000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.564988630000000, 0.893005670000000, 0.499571360000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.435011370000000, 0.106994330000000, 0.999571360000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.397927820000000, 0.602072180000000, 0.210123470000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.602072180000000, 0.397927820000000, 0.710123470000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.061631180000000, 0.938368820000000, 0.289441190000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.938368820000000, 0.061631180000000, 0.789441190000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.173546346687744, -0.116948937780515, 0.000000000000000 ] # a* - [ 0.173546346687744, 0.116948937780515, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.109628677779853 ] # c*unit_cell: lattice: - [ 5.762149530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.550740340000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.121700819999999 ] # c points: - symbol: C # 1 coordinates: [ 0.500000000000000, 0.305112360000000, 0.115101540000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.500000000000000, 0.694887640000000, 0.615101540000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.000000000000000, 0.805112360000000, 0.115101540000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.000000000000000, 0.194887640000000, 0.615101540000000 ] mass: 12.010700 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.244525300000000, 0.065507630000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.755474700000000, 0.934492370000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.755474700000000, 0.065507630000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.244525300000000, 0.934492370000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.941894330000000, 0.089447260000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.058105670000000, 0.589447260000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.695383830000000, 0.944789020000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.304616170000000, 0.444789020000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.744525300000000, 0.565507630000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.255474700000000, 0.434492370000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.255474700000000, 0.565507630000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.744525300000000, 0.434492370000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.441894330000000, 0.089447260000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.558105670000000, 0.589447260000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.195383830000000, 0.944789020000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.804616170000000, 0.444789020000000 ] mass: 15.999400 reduced_to: 12 - symbol: Al # 21 coordinates: [ 0.271002850000000, 0.164008520000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.728997150000000, 0.835991480000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.728997150000000, 0.164008520000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.271002850000000, 0.835991480000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 24 - symbol: Al # 25 coordinates: [ 0.500000000000000, 0.102072180000000, 0.210123470000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.897927820000000, 0.710123470000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 27 coordinates: [ 0.500000000000000, 0.438368820000000, 0.289441190000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.561631180000000, 0.789441190000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.771002850000000, 0.664008520000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 30 coordinates: [ 0.228997150000000, 0.335991480000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 31 coordinates: [ 0.228997150000000, 0.664008520000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 32 coordinates: [ 0.771002850000000, 0.335991480000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 24 - symbol: Al # 33 coordinates: [ 0.000000000000000, 0.602072180000000, 0.210123470000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 34 coordinates: [ 0.000000000000000, 0.397927820000000, 0.710123470000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 35 coordinates: [ 0.000000000000000, 0.938368820000000, 0.289441190000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 36 coordinates: [ 0.000000000000000, 0.061631180000000, 0.789441190000000 ] mass: 26.981539 reduced_to: 28supercell: lattice: - [ 11.524299060000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.101480680000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.121700819999999 ] # c points: - symbol: C # 1 coordinates: [ 0.250000000000000, 0.152556180000000, 0.115101540000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.750000000000000, 0.152556180000000, 0.115101540000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.250000000000000, 0.652556180000000, 0.115101540000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.750000000000000, 0.652556180000000, 0.115101540000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.250000000000000, 0.347443820000000, 0.615101540000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.750000000000000, 0.347443820000000, 0.615101540000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 7 coordinates: [ 0.250000000000000, 0.847443820000000, 0.615101540000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 8 coordinates: [ 0.750000000000000, 0.847443820000000, 0.615101540000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 9 coordinates: [ 0.000000000000000, 0.402556180000000, 0.115101540000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 10 coordinates: [ 0.500000000000000, 0.402556180000000, 0.115101540000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 11 coordinates: [ 0.000000000000000, 0.902556180000000, 0.115101540000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 12 coordinates: [ 0.500000000000000, 0.902556180000000, 0.115101540000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 13 coordinates: [ 0.000000000000000, 0.097443820000000, 0.615101540000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 14 coordinates: [ 0.500000000000000, 0.097443820000000, 0.615101540000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 15 coordinates: [ 0.000000000000000, 0.597443820000000, 0.615101540000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 16 coordinates: [ 0.500000000000000, 0.597443820000000, 0.615101540000000 ] mass: 12.010700 reduced_to: 5 - symbol: O # 17 coordinates: [ 0.122262650000000, 0.032753815000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.622262650000000, 0.032753815000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.122262650000000, 0.532753815000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.622262650000000, 0.532753815000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.377737350000000, 0.467246185000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.877737350000000, 0.467246185000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.377737350000000, 0.967246185000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.877737350000000, 0.967246185000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.377737350000000, 0.032753815000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.877737350000000, 0.032753815000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.377737350000000, 0.532753815000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.877737350000000, 0.532753815000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.122262650000000, 0.467246185000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.622262650000000, 0.467246185000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.122262650000000, 0.967246185000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.622262650000000, 0.967246185000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.250000000000000, 0.470947165000000, 0.089447260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.750000000000000, 0.470947165000000, 0.089447260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.250000000000000, 0.970947165000000, 0.089447260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.970947165000000, 0.089447260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.250000000000000, 0.029052835000000, 0.589447260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.750000000000000, 0.029052835000000, 0.589447260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.250000000000000, 0.529052835000000, 0.589447260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.750000000000000, 0.529052835000000, 0.589447260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.347691915000000, 0.944789020000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.347691915000000, 0.944789020000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.847691915000000, 0.944789020000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.847691915000000, 0.944789020000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.152308085000000, 0.444789020000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.152308085000000, 0.444789020000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.250000000000000, 0.652308085000000, 0.444789020000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.652308085000000, 0.444789020000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.372262650000000, 0.282753815000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.872262650000000, 0.282753815000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 51 coordinates: [ 0.372262650000000, 0.782753815000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 52 coordinates: [ 0.872262650000000, 0.782753815000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 53 coordinates: [ 0.127737350000000, 0.217246185000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 54 coordinates: [ 0.627737350000000, 0.217246185000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 55 coordinates: [ 0.127737350000000, 0.717246185000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 56 coordinates: [ 0.627737350000000, 0.717246185000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 57 coordinates: [ 0.127737350000000, 0.282753815000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.627737350000000, 0.282753815000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.127737350000000, 0.782753815000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.627737350000000, 0.782753815000000, 0.323577410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.372262650000000, 0.217246185000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.872262650000000, 0.217246185000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.372262650000000, 0.717246185000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.872262650000000, 0.717246185000000, 0.823577410000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.220947165000000, 0.089447260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.220947165000000, 0.089447260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.720947165000000, 0.089447260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.720947165000000, 0.089447260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.279052835000000, 0.589447260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.279052835000000, 0.589447260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.779052835000000, 0.589447260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.779052835000000, 0.589447260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.097691915000000, 0.944789020000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.097691915000000, 0.944789020000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.597691915000000, 0.944789020000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.597691915000000, 0.944789020000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.402308085000000, 0.444789020000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.402308085000000, 0.444789020000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.902308085000000, 0.444789020000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.902308085000000, 0.444789020000000 ] mass: 15.999400 reduced_to: 45 - symbol: Al # 81 coordinates: [ 0.135501425000000, 0.082004260000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 82 coordinates: [ 0.635501425000000, 0.082004260000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 83 coordinates: [ 0.135501425000000, 0.582004260000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 84 coordinates: [ 0.635501425000000, 0.582004260000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 85 coordinates: [ 0.364498575000000, 0.417995740000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 86 coordinates: [ 0.864498575000000, 0.417995740000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 87 coordinates: [ 0.364498575000000, 0.917995740000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 88 coordinates: [ 0.864498575000000, 0.917995740000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 89 coordinates: [ 0.364498575000000, 0.082004260000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 90 coordinates: [ 0.864498575000000, 0.082004260000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 91 coordinates: [ 0.364498575000000, 0.582004260000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 92 coordinates: [ 0.864498575000000, 0.582004260000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 93 coordinates: [ 0.135501425000000, 0.417995740000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 93 - symbol: Al # 94 coordinates: [ 0.635501425000000, 0.417995740000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 93 - symbol: Al # 95 coordinates: [ 0.135501425000000, 0.917995740000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 93 - symbol: Al # 96 coordinates: [ 0.635501425000000, 0.917995740000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 93 - symbol: Al # 97 coordinates: [ 0.250000000000000, 0.051036090000000, 0.210123470000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 98 coordinates: [ 0.750000000000000, 0.051036090000000, 0.210123470000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 99 coordinates: [ 0.250000000000000, 0.551036090000000, 0.210123470000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 100 coordinates: [ 0.750000000000000, 0.551036090000000, 0.210123470000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 101 coordinates: [ 0.250000000000000, 0.448963910000000, 0.710123470000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 102 coordinates: [ 0.750000000000000, 0.448963910000000, 0.710123470000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 103 coordinates: [ 0.250000000000000, 0.948963910000000, 0.710123470000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 104 coordinates: [ 0.750000000000000, 0.948963910000000, 0.710123470000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 105 coordinates: [ 0.250000000000000, 0.219184410000000, 0.289441190000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 106 coordinates: [ 0.750000000000000, 0.219184410000000, 0.289441190000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 107 coordinates: [ 0.250000000000000, 0.719184410000000, 0.289441190000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 108 coordinates: [ 0.750000000000000, 0.719184410000000, 0.289441190000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 109 coordinates: [ 0.250000000000000, 0.280815590000000, 0.789441190000000 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 110 coordinates: [ 0.750000000000000, 0.280815590000000, 0.789441190000000 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 111 coordinates: [ 0.250000000000000, 0.780815590000000, 0.789441190000000 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 112 coordinates: [ 0.750000000000000, 0.780815590000000, 0.789441190000000 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 113 coordinates: [ 0.385501425000000, 0.332004260000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 114 coordinates: [ 0.885501425000000, 0.332004260000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 115 coordinates: [ 0.385501425000000, 0.832004260000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 116 coordinates: [ 0.885501425000000, 0.832004260000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 117 coordinates: [ 0.114498575000000, 0.167995740000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 118 coordinates: [ 0.614498575000000, 0.167995740000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 119 coordinates: [ 0.114498575000000, 0.667995740000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 120 coordinates: [ 0.614498575000000, 0.667995740000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 121 coordinates: [ 0.114498575000000, 0.332004260000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 122 coordinates: [ 0.614498575000000, 0.332004260000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 123 coordinates: [ 0.114498575000000, 0.832004260000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 124 coordinates: [ 0.614498575000000, 0.832004260000000, 0.499571360000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 125 coordinates: [ 0.385501425000000, 0.167995740000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 93 - symbol: Al # 126 coordinates: [ 0.885501425000000, 0.167995740000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 93 - symbol: Al # 127 coordinates: [ 0.385501425000000, 0.667995740000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 93 - symbol: Al # 128 coordinates: [ 0.885501425000000, 0.667995740000000, 0.999571360000000 ] mass: 26.981539 reduced_to: 93 - symbol: Al # 129 coordinates: [ 0.000000000000000, 0.301036090000000, 0.210123470000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 130 coordinates: [ 0.500000000000000, 0.301036090000000, 0.210123470000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 131 coordinates: [ 0.000000000000000, 0.801036090000000, 0.210123470000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 132 coordinates: [ 0.500000000000000, 0.801036090000000, 0.210123470000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 133 coordinates: [ 0.000000000000000, 0.198963910000000, 0.710123470000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 134 coordinates: [ 0.500000000000000, 0.198963910000000, 0.710123470000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 135 coordinates: [ 0.000000000000000, 0.698963910000000, 0.710123470000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 136 coordinates: [ 0.500000000000000, 0.698963910000000, 0.710123470000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 137 coordinates: [ 0.000000000000000, 0.469184410000000, 0.289441190000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 138 coordinates: [ 0.500000000000000, 0.469184410000000, 0.289441190000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 139 coordinates: [ 0.000000000000000, 0.969184410000000, 0.289441190000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 140 coordinates: [ 0.500000000000000, 0.969184410000000, 0.289441190000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 141 coordinates: [ 0.000000000000000, 0.030815590000000, 0.789441190000000 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 142 coordinates: [ 0.500000000000000, 0.030815590000000, 0.789441190000000 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 143 coordinates: [ 0.000000000000000, 0.530815590000000, 0.789441190000000 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 144 coordinates: [ 0.500000000000000, 0.530815590000000, 0.789441190000000 ] mass: 26.981539 reduced_to: 109displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2474329900000000, -0.0008033700000000, 0.0035130500000000 ] - [ 0.0042774300000000, 0.0001072000000000, 0.0000397800000000 ] - [ -0.0002565000000000, 0.0001093200000000, 0.0000370900000000 ] - [ 0.0002557400000000, 0.0001095100000000, 0.0000371000000000 ] - [ -0.0015802200000000, -0.0001111800000000, 0.0000346700000000 ] - [ 0.0010837300000000, -0.0001079900000000, 0.0000368800000000 ] - [ -0.0005404200000000, -0.0001083100000000, 0.0000368900000000 ] - [ 0.0005065300000000, -0.0001097200000000, 0.0000366500000000 ] - [ 0.0002108400000000, -0.0016992700000000, 0.0001291100000000 ] - [ 0.0002064900000000, 0.0019231400000000, -0.0000511900000000 ] - [ 0.0002111300000000, 0.0011166700000000, 0.0000919100000000 ] - [ 0.0002060900000000, -0.0009002600000000, -0.0000139900000000 ] - [ 0.0001773000000000, 0.0001551500000000, 0.0006796600000000 ] - [ 0.0001690200000000, -0.0003733900000000, -0.0006167900000000 ] - [ -0.0000019500000000, -0.0001886200000000, -0.0000057200000000 ] - [ -0.0000025300000000, -0.0000297000000000, 0.0000805000000000 ] - [ 0.0010697700000000, 0.0061137500000000, -0.0062794600000000 ] - [ 0.0016214300000000, -0.0000201600000000, -0.0001907900000000 ] - [ -0.0004688400000000, -0.0003506600000000, -0.0002513900000000 ] - [ 0.0003580600000000, 0.0004138300000000, 0.0000962200000000 ] - [ -0.0003524600000000, -0.0000001500000000, -0.0003406100000000 ] - [ 0.0004545700000000, -0.0001058100000000, 0.0001981100000000 ] - [ -0.0010863500000000, -0.0011280200000000, -0.0004327400000000 ] - [ 0.0012647600000000, 0.0010685400000000, 0.0002249900000000 ] - [ 0.0011524600000000, -0.0060459600000000, 0.0061481900000000 ] - [ 0.0017479400000000, 0.0000870100000000, 0.0000473400000000 ] - [ -0.0003489100000000, 0.0004223400000000, 0.0001058100000000 ] - [ 0.0004793800000000, -0.0003427400000000, -0.0002432300000000 ] - [ -0.0004718300000000, -0.0000717800000000, 0.0001917800000000 ] - [ 0.0003317400000000, 0.0000365400000000, -0.0003467300000000 ] - [ -0.0012021100000000, 0.0010506900000000, 0.0002841800000000 ] - [ 0.0011451700000000, -0.0011455300000000, -0.0003745100000000 ] - [ -0.0008676900000000, -0.0000073800000000, 0.0000853400000000 ] - [ 0.0008999900000000, -0.0000052600000000, 0.0000875200000000 ] - [ -0.0044456000000000, 0.0000164400000000, 0.0000971400000000 ] - [ 0.0009629100000000, -0.0000095000000000, 0.0000861000000000 ] - [ -0.0020167600000000, 0.0000146000000000, 0.0000790200000000 ] - [ 0.0012972800000000, 0.0000071100000000, 0.0000851200000000 ] - [ -0.0002281300000000, 0.0000054700000000, 0.0000867200000000 ] - [ 0.0002473200000000, 0.0000067600000000, 0.0000867800000000 ] - [ -0.0018569800000000, -0.0002451100000000, -0.0000119900000000 ] - [ 0.0012414900000000, -0.0002406100000000, -0.0000124500000000 ] - [ -0.0006235800000000, -0.0002398100000000, -0.0000085800000000 ] - [ 0.0007236300000000, -0.0002465200000000, -0.0000120000000000 ] - [ -0.0069930600000000, 0.0002486700000000, -0.0000625100000000 ] - [ 0.0013411100000000, 0.0002447600000000, -0.0000103300000000 ] - [ -0.0002541300000000, 0.0002440600000000, -0.0000116600000000 ] - [ 0.0002505800000000, 0.0002437600000000, -0.0000123800000000 ] - [ -0.0004570200000000, 0.0057141700000000, 0.0056531100000000 ] - [ 0.0019201400000000, -0.0003907700000000, -0.0011851600000000 ] - [ -0.0004252200000000, -0.0002606900000000, 0.0000194200000000 ] - [ 0.0003235900000000, 0.0003335000000000, -0.0001679800000000 ] - [ -0.0011803800000000, -0.0022488000000000, 0.0048375700000000 ] - [ 0.0026122800000000, 0.0010115900000000, -0.0014711600000000 ] - [ -0.0001030500000000, -0.0000657200000000, -0.0000684300000000 ] - [ 0.0002246200000000, -0.0000058900000000, -0.0000773800000000 ] - [ -0.0003023700000000, -0.0056478300000000, -0.0058016300000000 ] - [ 0.0020383900000000, 0.0004670500000000, 0.0010466800000000 ] - [ -0.0003035800000000, 0.0003324500000000, -0.0001658100000000 ] - [ 0.0004441000000000, -0.0002618600000000, 0.0000214100000000 ] - [ -0.0013141800000000, 0.0021937600000000, -0.0050070100000000 ] - [ 0.0024901600000000, -0.0010781300000000, 0.0013124500000000 ] - [ -0.0002253500000000, -0.0000042900000000, -0.0000789200000000 ] - [ 0.0001032700000000, -0.0000648600000000, -0.0000703800000000 ] - [ 0.0140659700000000, -0.0062834900000000, 0.0019766600000000 ] - [ 0.0141995400000000, 0.0063594000000000, -0.0018192200000000 ] - [ -0.0000105400000000, 0.0003075100000000, 0.0001225400000000 ] - [ -0.0000111400000000, -0.0003215700000000, 0.0000494800000000 ] - [ 0.0005101900000000, -0.0006776100000000, 0.0000716200000000 ] - [ 0.0005040900000000, 0.0006918300000000, 0.0000958200000000 ] - [ -0.0000099100000000, 0.0002437400000000, -0.0001030300000000 ] - [ -0.0000104600000000, -0.0002293600000000, 0.0002746900000000 ] - [ 0.0061580000000000, 0.0023379300000000, 0.0051865500000000 ] - [ 0.0062166500000000, -0.0028491500000000, -0.0052663800000000 ] - [ -0.0000034000000000, -0.0003874600000000, 0.0000580100000000 ] - [ -0.0000040500000000, -0.0001009500000000, -0.0000832000000000 ] - [ 0.0005180700000000, -0.0006989700000000, -0.0005158200000000 ] - [ 0.0005130900000000, 0.0011846000000000, 0.0004907600000000 ] - [ 0.0005515200000000, 0.0013996800000000, -0.0004964900000000 ] - [ 0.0005486500000000, -0.0009074400000000, 0.0004718800000000 ] - [ 0.0028330900000000, 0.0010898100000000, 0.0035300600000000 ] - [ -0.0019920200000000, 0.0002269700000000, -0.0001157200000000 ] - [ 0.0003519800000000, 0.0002702600000000, 0.0002144500000000 ] - [ -0.0001921900000000, 0.0000107600000000, -0.0000703900000000 ] - [ 0.0012772500000000, -0.0008319900000000, 0.0006683600000000 ] - [ -0.0014254800000000, 0.0003227200000000, -0.0004193200000000 ] - [ 0.0012045600000000, 0.0010187900000000, -0.0000745700000000 ] - [ -0.0012934200000000, -0.0006362900000000, 0.0002584500000000 ] - [ 0.0027042900000000, -0.0008184100000000, -0.0033720400000000 ] - [ -0.0021564500000000, 0.0000634100000000, 0.0002495400000000 ] - [ 0.0001914700000000, 0.0000181300000000, -0.0000772600000000 ] - [ -0.0003534200000000, 0.0002767300000000, 0.0002073300000000 ] - [ 0.0014337900000000, 0.0005445600000000, -0.0005293500000000 ] - [ -0.0012633700000000, -0.0006163000000000, 0.0005564600000000 ] - [ 0.0013483200000000, -0.0013069000000000, 0.0002010300000000 ] - [ -0.0011309500000000, 0.0003541100000000, -0.0001228400000000 ] - [ 0.0197592800000000, 0.0004209900000000, -0.0000762400000000 ] - [ -0.0018729500000000, 0.0002417900000000, 0.0000399000000000 ] - [ 0.0006070400000000, 0.0002372600000000, 0.0000430700000000 ] - [ -0.0005964700000000, 0.0002370000000000, 0.0000431200000000 ] - [ 0.0003445700000000, -0.0002358000000000, 0.0000437100000000 ] - [ -0.0004392000000000, -0.0002389600000000, 0.0000439100000000 ] - [ 0.0016778600000000, -0.0002384300000000, 0.0000471400000000 ] - [ -0.0015219400000000, -0.0002368400000000, 0.0000446900000000 ] - [ 0.0217637400000000, 0.0000061900000000, -0.0003039700000000 ] - [ -0.0028324100000000, 0.0001066300000000, -0.0001493600000000 ] - [ 0.0004238600000000, 0.0001074900000000, -0.0001442200000000 ] - [ -0.0004177900000000, 0.0001079700000000, -0.0001444300000000 ] - [ 0.0053703800000000, -0.0001102200000000, -0.0001410700000000 ] - [ -0.0027844700000000, -0.0001108600000000, -0.0001419300000000 ] - [ 0.0002345800000000, -0.0001091000000000, -0.0001446400000000 ] - [ -0.0002401800000000, -0.0001074100000000, -0.0001443600000000 ] - [ 0.0010378800000000, -0.0013431400000000, -0.0023618500000000 ] - [ -0.0011687800000000, 0.0007988600000000, 0.0006838000000000 ] - [ 0.0006340700000000, 0.0007528600000000, -0.0002646000000000 ] - [ -0.0005109600000000, -0.0002897900000000, 0.0003262800000000 ] - [ 0.0906915400000000, -0.0136966700000000, 0.0478581500000000 ] - [ -0.0076247000000000, 0.0010810600000000, 0.0013609700000000 ] - [ 0.0001935500000000, -0.0001502300000000, 0.0000595700000000 ] - [ -0.0003541300000000, -0.0001349100000000, 0.0000756400000000 ] - [ 0.0008713100000000, 0.0016413700000000, 0.0025137100000000 ] - [ -0.0013236200000000, -0.0005129000000000, -0.0005485800000000 ] - [ 0.0004719400000000, -0.0004667500000000, 0.0004023600000000 ] - [ -0.0006695000000000, 0.0005773400000000, -0.0001880700000000 ] - [ 0.0942454800000000, 0.0141587700000000, -0.0508099300000000 ] - [ -0.0074431100000000, -0.0013724000000000, -0.0012142700000000 ] - [ 0.0003557300000000, -0.0001383700000000, 0.0000778400000000 ] - [ -0.0001933200000000, -0.0001531900000000, 0.0000615700000000 ] - [ -0.0025336800000000, 0.0063183400000000, 0.0032631700000000 ] - [ -0.0025152600000000, -0.0058650500000000, -0.0032056800000000 ] - [ 0.0000276700000000, -0.0004340400000000, 0.0002693600000000 ] - [ 0.0000286400000000, 0.0009083700000000, -0.0001838500000000 ] - [ -0.0012842100000000, 0.0003252600000000, -0.0021101300000000 ] - [ -0.0012743700000000, -0.0008054900000000, 0.0022098700000000 ] - [ -0.0000003300000000, -0.0002541500000000, 0.0000965500000000 ] - [ 0.0000004300000000, -0.0002216100000000, -0.0000099900000000 ] - [ -0.0000703800000000, 0.0010078400000000, 0.0003332200000000 ] - [ -0.0000692200000000, -0.0007909800000000, -0.0006254800000000 ] - [ -0.0026309500000000, -0.0024298500000000, -0.0003701400000000 ] - [ -0.0026129700000000, 0.0026427500000000, 0.0000719300000000 ] - [ 0.0001162000000000, -0.0033771600000000, -0.0027764000000000 ] - [ 0.0001178100000000, 0.0031754200000000, 0.0025083400000000 ] - [ 0.0000137600000000, 0.0000731400000000, -0.0002792900000000 ] - [ 0.0000156100000000, -0.0002896200000000, -0.0000089000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.1849136200000000, 0.0187674800000000 ] - [ 0.0000000000000000, -0.0022070800000000, -0.0001300400000000 ] - [ 0.0000000000000000, 0.0015146600000000, -0.0000929100000000 ] - [ 0.0000000000000000, 0.0011489000000000, -0.0000486000000000 ] - [ 0.0000000000000000, 0.0003846300000000, 0.0002803000000000 ] - [ 0.0000000000000000, -0.0002068400000000, 0.0002692100000000 ] - [ 0.0000000000000000, 0.0008453100000000, 0.0004024100000000 ] - [ 0.0000000000000000, 0.0003292100000000, 0.0000655600000000 ] - [ -0.0010107200000000, 0.0013822800000000, -0.0001097400000000 ] - [ 0.0010107200000000, 0.0013822800000000, -0.0001097400000000 ] - [ 0.0018070000000000, 0.0013822500000000, 0.0000551500000000 ] - [ -0.0018070000000000, 0.0013822500000000, 0.0000551500000000 ] - [ 0.0002653200000000, -0.0022375300000000, -0.0004292500000000 ] - [ -0.0002653200000000, -0.0022375300000000, -0.0004292500000000 ] - [ -0.0000799300000000, 0.0009890300000000, 0.0001456600000000 ] - [ 0.0000799300000000, 0.0009890300000000, 0.0001456600000000 ] - [ 0.0049291000000000, 0.0023310500000000, -0.0070623100000000 ] - [ -0.0013685300000000, -0.0009817400000000, -0.0002522200000000 ] - [ 0.0001483400000000, 0.0011365400000000, 0.0002115400000000 ] - [ 0.0003431200000000, 0.0010180600000000, 0.0001993900000000 ] - [ 0.0010179000000000, 0.0015516800000000, -0.0006612700000000 ] - [ -0.0000972200000000, 0.0005634600000000, -0.0004858500000000 ] - [ -0.0011617200000000, 0.0002333300000000, 0.0017147600000000 ] - [ 0.0005979000000000, -0.0001621300000000, 0.0004489400000000 ] - [ -0.0049291000000000, 0.0023310500000000, -0.0070623100000000 ] - [ 0.0013685300000000, -0.0009817400000000, -0.0002522200000000 ] - [ -0.0001483400000000, 0.0011365400000000, 0.0002115400000000 ] - [ -0.0003431200000000, 0.0010180600000000, 0.0001993900000000 ] - [ -0.0010179000000000, 0.0015516800000000, -0.0006612700000000 ] - [ 0.0000972200000000, 0.0005634600000000, -0.0004858500000000 ] - [ 0.0011617200000000, 0.0002333300000000, 0.0017147600000000 ] - [ -0.0005979000000000, -0.0001621300000000, 0.0004489400000000 ] - [ 0.0000000000000000, 0.0020883400000000, 0.0008647400000000 ] - [ 0.0000000000000000, 0.0008273600000000, 0.0001192700000000 ] - [ 0.0000000000000000, 0.0159713100000000, 0.0023131600000000 ] - [ 0.0000000000000000, -0.0009032000000000, 0.0000944400000000 ] - [ 0.0000000000000000, -0.0011205900000000, -0.0002807200000000 ] - [ 0.0000000000000000, -0.0005453600000000, 0.0002895700000000 ] - [ 0.0000000000000000, 0.0011939600000000, -0.0003013200000000 ] - [ 0.0000000000000000, 0.0006576900000000, -0.0001094500000000 ] - [ 0.0000000000000000, 0.0045872900000000, -0.0022288900000000 ] - [ 0.0000000000000000, -0.0004598900000000, -0.0002690800000000 ] - [ 0.0000000000000000, 0.0031098500000000, 0.0023346000000000 ] - [ 0.0000000000000000, 0.0003161500000000, 0.0004068100000000 ] - [ 0.0000000000000000, -0.0054473000000000, -0.0005518500000000 ] - [ 0.0000000000000000, -0.0012647900000000, 0.0004521000000000 ] - [ 0.0000000000000000, 0.0015549200000000, -0.0003040900000000 ] - [ 0.0000000000000000, 0.0012981600000000, -0.0002484700000000 ] - [ 0.0043601400000000, 0.0038009500000000, 0.0065986500000000 ] - [ -0.0013432300000000, -0.0005625600000000, 0.0002325400000000 ] - [ 0.0000637300000000, 0.0011384200000000, -0.0000191000000000 ] - [ 0.0004092900000000, 0.0009900700000000, -0.0001514700000000 ] - [ -0.0043089500000000, -0.0034305400000000, -0.0055022400000000 ] - [ 0.0001429000000000, -0.0016564300000000, -0.0002986000000000 ] - [ 0.0005620000000000, 0.0011818700000000, -0.0001379300000000 ] - [ 0.0002245000000000, 0.0007983800000000, -0.0001464500000000 ] - [ -0.0043601400000000, 0.0038009500000000, 0.0065986500000000 ] - [ 0.0013432300000000, -0.0005625600000000, 0.0002325400000000 ] - [ -0.0000637300000000, 0.0011384200000000, -0.0000191000000000 ] - [ -0.0004092900000000, 0.0009900700000000, -0.0001514700000000 ] - [ 0.0043089500000000, -0.0034305400000000, -0.0055022400000000 ] - [ -0.0001429000000000, -0.0016564300000000, -0.0002986000000000 ] - [ -0.0005620000000000, 0.0011818700000000, -0.0001379300000000 ] - [ -0.0002245000000000, 0.0007983800000000, -0.0001464500000000 ] - [ -0.0079235400000000, -0.0024685600000000, -0.0016427500000000 ] - [ 0.0079235400000000, -0.0024685600000000, -0.0016427500000000 ] - [ 0.0000537100000000, 0.0012740600000000, 0.0004228700000000 ] - [ -0.0000537100000000, 0.0012740600000000, 0.0004228700000000 ] - [ -0.0011994900000000, -0.0009664900000000, 0.0007427800000000 ] - [ 0.0011994900000000, -0.0009664900000000, 0.0007427800000000 ] - [ 0.0002253700000000, 0.0010596600000000, -0.0002332300000000 ] - [ -0.0002253700000000, 0.0010596600000000, -0.0002332300000000 ] - [ 0.0048508500000000, -0.0037378000000000, 0.0013984500000000 ] - [ -0.0048508500000000, -0.0037378000000000, 0.0013984500000000 ] - [ -0.0000425800000000, 0.0010162300000000, 0.0002714000000000 ] - [ 0.0000425800000000, 0.0010162300000000, 0.0002714000000000 ] - [ -0.0010110400000000, 0.0013778700000000, 0.0004207400000000 ] - [ 0.0010110400000000, 0.0013778700000000, 0.0004207400000000 ] - [ 0.0007967600000000, 0.0012869900000000, -0.0007076000000000 ] - [ -0.0007967600000000, 0.0012869900000000, -0.0007076000000000 ] - [ 0.0002673100000000, 0.0040157600000000, 0.0032567200000000 ] - [ 0.0006914200000000, 0.0012985300000000, 0.0003319800000000 ] - [ 0.0001343500000000, -0.0010962100000000, 0.0000076100000000 ] - [ -0.0000212400000000, -0.0007867900000000, -0.0000651100000000 ] - [ -0.0018170600000000, -0.0030324000000000, -0.0000868100000000 ] - [ 0.0007539500000000, -0.0005365400000000, 0.0006807700000000 ] - [ 0.0045832100000000, -0.0040861600000000, -0.0030712200000000 ] - [ -0.0011234300000000, 0.0000240900000000, -0.0004788300000000 ] - [ -0.0002673100000000, 0.0040157600000000, 0.0032567200000000 ] - [ -0.0006914200000000, 0.0012985300000000, 0.0003319800000000 ] - [ -0.0001343500000000, -0.0010962100000000, 0.0000076100000000 ] - [ 0.0000212400000000, -0.0007867900000000, -0.0000651100000000 ] - [ 0.0018170600000000, -0.0030324000000000, -0.0000868100000000 ] - [ -0.0007539500000000, -0.0005365400000000, 0.0006807700000000 ] - [ -0.0045832100000000, -0.0040861600000000, -0.0030712200000000 ] - [ 0.0011234300000000, 0.0000240900000000, -0.0004788300000000 ] - [ 0.0000000000000000, 0.0862011400000000, -0.0306922500000000 ] - [ 0.0000000000000000, 0.0023572100000000, -0.0006365200000000 ] - [ 0.0000000000000000, -0.0019240300000000, -0.0001061500000000 ] - [ 0.0000000000000000, -0.0012747800000000, 0.0001541200000000 ] - [ 0.0000000000000000, -0.0024502000000000, 0.0010472300000000 ] - [ 0.0000000000000000, -0.0008504200000000, 0.0002782200000000 ] - [ 0.0000000000000000, -0.0010214200000000, -0.0016305600000000 ] - [ 0.0000000000000000, -0.0001431800000000, -0.0005566300000000 ] - [ 0.0000000000000000, 0.0447083400000000, 0.0343596900000000 ] - [ 0.0000000000000000, 0.0022621200000000, -0.0003724200000000 ] - [ 0.0000000000000000, -0.0017481700000000, -0.0002593900000000 ] - [ 0.0000000000000000, -0.0013495900000000, -0.0002492400000000 ] - [ 0.0000000000000000, -0.0003307100000000, 0.0050219800000000 ] - [ 0.0000000000000000, 0.0007641500000000, -0.0002122400000000 ] - [ 0.0000000000000000, -0.0022788000000000, -0.0007200000000000 ] - [ 0.0000000000000000, -0.0012639400000000, -0.0001943000000000 ] - [ -0.0010436000000000, -0.0010405400000000, -0.0029262600000000 ] - [ 0.0009203600000000, 0.0002837500000000, -0.0003593700000000 ] - [ 0.0004922300000000, -0.0009846100000000, 0.0002864700000000 ] - [ -0.0002905800000000, -0.0006034400000000, 0.0002837000000000 ] - [ -0.0132869300000000, 0.0222357600000000, -0.0078902600000000 ] - [ -0.0005395100000000, 0.0042920200000000, 0.0022789100000000 ] - [ -0.0000937600000000, -0.0014948200000000, 0.0001343100000000 ] - [ 0.0000224500000000, -0.0012468500000000, -0.0000051100000000 ] - [ 0.0010436000000000, -0.0010405400000000, -0.0029262600000000 ] - [ -0.0009203600000000, 0.0002837500000000, -0.0003593700000000 ] - [ -0.0004922300000000, -0.0009846100000000, 0.0002864700000000 ] - [ 0.0002905800000000, -0.0006034400000000, 0.0002837000000000 ] - [ 0.0132869300000000, 0.0222357600000000, -0.0078902600000000 ] - [ 0.0005395100000000, 0.0042920200000000, 0.0022789100000000 ] - [ 0.0000937600000000, -0.0014948200000000, 0.0001343100000000 ] - [ -0.0000224500000000, -0.0012468500000000, -0.0000051100000000 ] - [ 0.0044906600000000, -0.0016720900000000, -0.0000282300000000 ] - [ -0.0044906600000000, -0.0016720900000000, -0.0000282300000000 ] - [ -0.0001634100000000, -0.0016517600000000, 0.0004257200000000 ] - [ 0.0001634100000000, -0.0016517600000000, 0.0004257200000000 ] - [ 0.0020871900000000, 0.0034216200000000, 0.0006930200000000 ] - [ -0.0020871900000000, 0.0034216200000000, 0.0006930200000000 ] - [ -0.0002126300000000, -0.0018086100000000, -0.0001226600000000 ] - [ 0.0002126300000000, -0.0018086100000000, -0.0001226600000000 ] - [ 0.0001876700000000, -0.0015498300000000, -0.0006005500000000 ] - [ -0.0001876700000000, -0.0015498300000000, -0.0006005500000000 ] - [ -0.0037285000000000, -0.0013931400000000, 0.0002781300000000 ] - [ 0.0037285000000000, -0.0013931400000000, 0.0002781300000000 ] - [ -0.0014043500000000, 0.0005780500000000, -0.0017864600000000 ] - [ 0.0014043500000000, 0.0005780500000000, -0.0017864600000000 ] - [ 0.0004868100000000, -0.0016825600000000, 0.0000777900000000 ] - [ -0.0004868100000000, -0.0016825600000000, 0.0000777900000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.1894203100000000, -0.0235272800000000 ] - [ 0.0000000000000000, 0.0024274800000000, 0.0001989000000000 ] - [ 0.0000000000000000, -0.0012970900000000, 0.0001647700000000 ] - [ 0.0000000000000000, -0.0009305200000000, 0.0001198200000000 ] - [ 0.0000000000000000, -0.0006107400000000, -0.0002038800000000 ] - [ 0.0000000000000000, -0.0000153000000000, -0.0001970200000000 ] - [ 0.0000000000000000, -0.0010631200000000, -0.0003321900000000 ] - [ 0.0000000000000000, -0.0005464200000000, 0.0000063100000000 ] - [ 0.0010063400000000, -0.0011649700000000, 0.0001795800000000 ] - [ -0.0010063400000000, -0.0011649700000000, 0.0001795800000000 ] - [ -0.0018157200000000, -0.0011647600000000, 0.0000164900000000 ] - [ 0.0018157200000000, -0.0011647600000000, 0.0000164900000000 ] - [ -0.0002630800000000, 0.0020242400000000, 0.0005055900000000 ] - [ 0.0002630800000000, 0.0020242400000000, 0.0005055900000000 ] - [ 0.0000795400000000, -0.0012089500000000, -0.0000740700000000 ] - [ -0.0000795400000000, -0.0012089500000000, -0.0000740700000000 ] - [ -0.0050799700000000, -0.0022671000000000, 0.0069601800000000 ] - [ 0.0012443000000000, 0.0010539300000000, 0.0001041300000000 ] - [ -0.0002751900000000, -0.0010690300000000, -0.0003599700000000 ] - [ -0.0004698300000000, -0.0009511800000000, -0.0003495900000000 ] - [ -0.0008892600000000, -0.0016188200000000, 0.0005095500000000 ] - [ 0.0002229800000000, -0.0006329100000000, 0.0003347700000000 ] - [ 0.0012944900000000, -0.0002970200000000, -0.0018731700000000 ] - [ -0.0004712600000000, 0.0000991300000000, -0.0005993200000000 ] - [ 0.0050799700000000, -0.0022671000000000, 0.0069601800000000 ] - [ -0.0012443000000000, 0.0010539300000000, 0.0001041300000000 ] - [ 0.0002751900000000, -0.0010690300000000, -0.0003599700000000 ] - [ 0.0004698300000000, -0.0009511800000000, -0.0003495900000000 ] - [ 0.0008892600000000, -0.0016188200000000, 0.0005095500000000 ] - [ -0.0002229800000000, -0.0006329100000000, 0.0003347700000000 ] - [ -0.0012944900000000, -0.0002970200000000, -0.0018731700000000 ] - [ 0.0004712600000000, 0.0000991300000000, -0.0005993200000000 ] - [ 0.0000000000000000, -0.0020971900000000, -0.0006869500000000 ] - [ 0.0000000000000000, -0.0008379300000000, 0.0000603400000000 ] - [ 0.0000000000000000, -0.0161735400000000, -0.0021450600000000 ] - [ 0.0000000000000000, 0.0008970600000000, 0.0000835700000000 ] - [ 0.0000000000000000, 0.0011432500000000, 0.0004558800000000 ] - [ 0.0000000000000000, 0.0005597800000000, -0.0001129800000000 ] - [ 0.0000000000000000, -0.0011866200000000, 0.0004802800000000 ] - [ 0.0000000000000000, -0.0006502400000000, 0.0002898800000000 ] - [ 0.0000000000000000, -0.0050651700000000, 0.0021793900000000 ] - [ 0.0000000000000000, -0.0000386600000000, 0.0002448500000000 ] - [ 0.0000000000000000, -0.0036178100000000, -0.0023697300000000 ] - [ 0.0000000000000000, -0.0008137400000000, -0.0004306800000000 ] - [ 0.0000000000000000, 0.0059487700000000, 0.0004873200000000 ] - [ 0.0000000000000000, 0.0017650700000000, -0.0004747100000000 ] - [ 0.0000000000000000, -0.0010594100000000, 0.0002831200000000 ] - [ 0.0000000000000000, -0.0008033300000000, 0.0002261200000000 ] - [ -0.0044449000000000, -0.0037108400000000, -0.0066914700000000 ] - [ 0.0012147800000000, 0.0006268500000000, -0.0003839800000000 ] - [ -0.0001890300000000, -0.0010714100000000, -0.0001292100000000 ] - [ -0.0005365400000000, -0.0009224300000000, 0.0000035600000000 ] - [ 0.0044544100000000, 0.0033264200000000, 0.0053718300000000 ] - [ -0.0000217200000000, 0.0015866400000000, 0.0001519000000000 ] - [ -0.0004365100000000, -0.0012513200000000, -0.0000126800000000 ] - [ -0.0000969200000000, -0.0008658100000000, -0.0000039800000000 ] - [ 0.0044449000000000, -0.0037108400000000, -0.0066914700000000 ] - [ -0.0012147800000000, 0.0006268500000000, -0.0003839800000000 ] - [ 0.0001890300000000, -0.0010714100000000, -0.0001292100000000 ] - [ 0.0005365400000000, -0.0009224300000000, 0.0000035600000000 ] - [ -0.0044544100000000, 0.0033264200000000, 0.0053718300000000 ] - [ 0.0000217200000000, 0.0015866400000000, 0.0001519000000000 ] - [ 0.0004365100000000, -0.0012513200000000, -0.0000126800000000 ] - [ 0.0000969200000000, -0.0008658100000000, -0.0000039800000000 ] - [ 0.0079185600000000, 0.0024283700000000, 0.0018139200000000 ] - [ -0.0079185600000000, 0.0024283700000000, 0.0018139200000000 ] - [ -0.0000541600000000, -0.0012861600000000, -0.0002451500000000 ] - [ 0.0000541600000000, -0.0012861600000000, -0.0002451500000000 ] - [ 0.0012004800000000, 0.0009716900000000, -0.0005538900000000 ] - [ -0.0012004800000000, 0.0009716900000000, -0.0005538900000000 ] - [ -0.0002265500000000, -0.0010495700000000, 0.0004122300000000 ] - [ 0.0002265500000000, -0.0010495700000000, 0.0004122300000000 ] - [ -0.0048502700000000, 0.0032568800000000, -0.0014193300000000 ] - [ 0.0048502700000000, 0.0032568800000000, -0.0014193300000000 ] - [ 0.0000420400000000, -0.0015151900000000, -0.0002946800000000 ] - [ -0.0000420400000000, -0.0015151900000000, -0.0002946800000000 ] - [ 0.0010085400000000, -0.0008807700000000, -0.0004405800000000 ] - [ -0.0010085400000000, -0.0008807700000000, -0.0004405800000000 ] - [ -0.0007985100000000, -0.0007886500000000, 0.0006873900000000 ] - [ 0.0007985100000000, -0.0007886500000000, 0.0006873900000000 ] - [ -0.0001224400000000, -0.0037498800000000, -0.0031214200000000 ] - [ -0.0005312600000000, -0.0010153600000000, -0.0001976400000000 ] - [ 0.0000244300000000, 0.0013826500000000, 0.0001298800000000 ] - [ 0.0001788800000000, 0.0010724700000000, 0.0002024500000000 ] - [ 0.0016516000000000, 0.0027405300000000, 0.0002280200000000 ] - [ -0.0009108700000000, 0.0002552200000000, -0.0005413500000000 ] - [ -0.0047630100000000, 0.0038155200000000, 0.0032250200000000 ] - [ 0.0009677400000000, -0.0003137900000000, 0.0006205300000000 ] - [ 0.0001224400000000, -0.0037498800000000, -0.0031214200000000 ] - [ 0.0005312600000000, -0.0010153600000000, -0.0001976400000000 ] - [ -0.0000244300000000, 0.0013826500000000, 0.0001298800000000 ] - [ -0.0001788800000000, 0.0010724700000000, 0.0002024500000000 ] - [ -0.0016516000000000, 0.0027405300000000, 0.0002280200000000 ] - [ 0.0009108700000000, 0.0002552200000000, -0.0005413500000000 ] - [ 0.0047630100000000, 0.0038155200000000, 0.0032250200000000 ] - [ -0.0009677400000000, -0.0003137900000000, 0.0006205300000000 ] - [ 0.0000000000000000, -0.0898666200000000, 0.0333086800000000 ] - [ 0.0000000000000000, -0.0018906300000000, 0.0007255900000000 ] - [ 0.0000000000000000, 0.0023979900000000, 0.0001908800000000 ] - [ 0.0000000000000000, 0.0017497300000000, -0.0000674800000000 ] - [ 0.0000000000000000, 0.0019776500000000, -0.0009545700000000 ] - [ 0.0000000000000000, 0.0003798800000000, -0.0001906000000000 ] - [ 0.0000000000000000, 0.0005428600000000, 0.0017260100000000 ] - [ 0.0000000000000000, -0.0003356500000000, 0.0006432700000000 ] - [ 0.0000000000000000, -0.0438651500000000, -0.0330124100000000 ] - [ 0.0000000000000000, -0.0020383200000000, 0.0000854900000000 ] - [ 0.0000000000000000, 0.0019711000000000, -0.0000319100000000 ] - [ 0.0000000000000000, 0.0015713800000000, -0.0000417000000000 ] - [ 0.0000000000000000, 0.0001462700000000, -0.0052959300000000 ] - [ 0.0000000000000000, -0.0009780700000000, -0.0000799000000000 ] - [ 0.0000000000000000, 0.0020609800000000, 0.0004334300000000 ] - [ 0.0000000000000000, 0.0010430500000000, -0.0000958100000000 ] - [ 0.0012013000000000, 0.0013255200000000, 0.0030529800000000 ] - [ -0.0007608200000000, 0.0000044200000000, 0.0004953600000000 ] - [ -0.0003351400000000, 0.0012695400000000, -0.0001500500000000 ] - [ 0.0004495900000000, 0.0008877800000000, -0.0001462800000000 ] - [ 0.0134234900000000, -0.0227887500000000, 0.0082766100000000 ] - [ 0.0003934800000000, -0.0045793000000000, -0.0021427100000000 ] - [ -0.0000640200000000, 0.0012111800000000, 0.0000035100000000 ] - [ -0.0001818300000000, 0.0009627800000000, 0.0001432100000000 ] - [ -0.0012013000000000, 0.0013255200000000, 0.0030529800000000 ] - [ 0.0007608200000000, 0.0000044200000000, 0.0004953600000000 ] - [ 0.0003351400000000, 0.0012695400000000, -0.0001500500000000 ] - [ -0.0004495900000000, 0.0008877800000000, -0.0001462800000000 ] - [ -0.0134234900000000, -0.0227887500000000, 0.0082766100000000 ] - [ -0.0003934800000000, -0.0045793000000000, -0.0021427100000000 ] - [ 0.0000640200000000, 0.0012111800000000, 0.0000035100000000 ] - [ 0.0001818300000000, 0.0009627800000000, 0.0001432100000000 ] - [ -0.0044665700000000, 0.0021566800000000, 0.0001240800000000 ] - [ 0.0044665700000000, 0.0021566800000000, 0.0001240800000000 ] - [ 0.0001644800000000, 0.0021278200000000, -0.0003407000000000 ] - [ -0.0001644800000000, 0.0021278200000000, -0.0003407000000000 ] - [ -0.0021055400000000, -0.0039001700000000, -0.0006221900000000 ] - [ 0.0021055400000000, -0.0039001700000000, -0.0006221900000000 ] - [ 0.0002136400000000, 0.0013354700000000, 0.0002102200000000 ] - [ -0.0002136400000000, 0.0013354700000000, 0.0002102200000000 ] - [ -0.0001873200000000, 0.0017712000000000, 0.0003091900000000 ] - [ 0.0001873200000000, 0.0017712000000000, 0.0003091900000000 ] - [ 0.0037332100000000, 0.0016111100000000, -0.0005754300000000 ] - [ -0.0037332100000000, 0.0016111100000000, -0.0005754300000000 ] - [ 0.0014112800000000, -0.0008137300000000, 0.0014932000000000 ] - [ -0.0014112800000000, -0.0008137300000000, 0.0014932000000000 ] - [ -0.0004862500000000, 0.0014631300000000, -0.0003681200000000 ] - [ 0.0004862500000000, 0.0014631300000000, -0.0003681200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0201016600000000, -0.2384406200000000 ] - [ 0.0000000000000000, -0.0000529200000000, -0.0008314400000000 ] - [ 0.0000000000000000, -0.0000186100000000, -0.0000199400000000 ] - [ 0.0000000000000000, 0.0000258800000000, 0.0000107200000000 ] - [ 0.0000000000000000, -0.0003465300000000, 0.0027000100000000 ] - [ 0.0000000000000000, -0.0003425400000000, 0.0003209200000000 ] - [ 0.0000000000000000, -0.0004784000000000, 0.0005995800000000 ] - [ 0.0000000000000000, -0.0001397300000000, 0.0002404900000000 ] - [ -0.0000533600000000, 0.0001271500000000, -0.0007011100000000 ] - [ 0.0000533600000000, 0.0001271500000000, -0.0007011100000000 ] - [ -0.0000870200000000, -0.0000336600000000, -0.0007012300000000 ] - [ 0.0000870200000000, -0.0000336600000000, -0.0007012300000000 ] - [ -0.0006544100000000, 0.0003535800000000, 0.0027013400000000 ] - [ 0.0006544100000000, 0.0003535800000000, 0.0027013400000000 ] - [ 0.0000426200000000, -0.0002190500000000, 0.0000996100000000 ] - [ -0.0000426200000000, -0.0002190500000000, 0.0000996100000000 ] - [ -0.0058885400000000, -0.0073507600000000, 0.0032013200000000 ] - [ 0.0009327400000000, 0.0002456400000000, -0.0002031200000000 ] - [ -0.0000178100000000, 0.0000284900000000, -0.0001491600000000 ] - [ -0.0000558200000000, 0.0000078400000000, -0.0001407600000000 ] - [ -0.0003305400000000, -0.0005544300000000, 0.0001914800000000 ] - [ 0.0000627800000000, -0.0001361500000000, -0.0000960700000000 ] - [ -0.0000534500000000, 0.0009987900000000, 0.0008364400000000 ] - [ 0.0003786400000000, 0.0004100700000000, 0.0002905200000000 ] - [ 0.0058885400000000, -0.0073507600000000, 0.0032013200000000 ] - [ -0.0009327400000000, 0.0002456400000000, -0.0002031200000000 ] - [ 0.0000178100000000, 0.0000284900000000, -0.0001491600000000 ] - [ 0.0000558200000000, 0.0000078400000000, -0.0001407600000000 ] - [ 0.0003305400000000, -0.0005544300000000, 0.0001914800000000 ] - [ -0.0000627800000000, -0.0001361500000000, -0.0000960700000000 ] - [ 0.0000534500000000, 0.0009987900000000, 0.0008364400000000 ] - [ -0.0003786400000000, 0.0004100700000000, 0.0002905200000000 ] - [ 0.0000000000000000, -0.0007073400000000, -0.0005824300000000 ] - [ 0.0000000000000000, -0.0001402700000000, 0.0000177100000000 ] - [ 0.0000000000000000, 0.0038116700000000, -0.0033558800000000 ] - [ 0.0000000000000000, 0.0001701500000000, -0.0001610200000000 ] - [ 0.0000000000000000, -0.0028663900000000, 0.0036422000000000 ] - [ 0.0000000000000000, -0.0000605800000000, 0.0002959100000000 ] - [ 0.0000000000000000, -0.0002057800000000, 0.0002036100000000 ] - [ 0.0000000000000000, -0.0000871900000000, 0.0001373900000000 ] - [ 0.0000000000000000, -0.0041043000000000, 0.0000356300000000 ] - [ 0.0000000000000000, -0.0005489800000000, -0.0001393000000000 ] - [ 0.0000000000000000, 0.0002186500000000, 0.0002811300000000 ] - [ 0.0000000000000000, -0.0001447700000000, -0.0000395100000000 ] - [ 0.0000000000000000, -0.0016048900000000, 0.0207011800000000 ] - [ 0.0000000000000000, 0.0004643300000000, -0.0001620800000000 ] - [ 0.0000000000000000, 0.0001053600000000, 0.0000248000000000 ] - [ 0.0000000000000000, 0.0001497100000000, 0.0000270900000000 ] - [ 0.0037854300000000, 0.0063624200000000, 0.0023485200000000 ] - [ -0.0005798300000000, -0.0000518600000000, -0.0002027500000000 ] - [ -0.0001325000000000, -0.0001520300000000, -0.0002016400000000 ] - [ -0.0001557200000000, -0.0001160200000000, -0.0001772300000000 ] - [ 0.0079593000000000, -0.0045395900000000, 0.0098172900000000 ] - [ -0.0009664300000000, -0.0003963800000000, 0.0002460200000000 ] - [ 0.0000602200000000, -0.0001025900000000, 0.0000374400000000 ] - [ 0.0000490000000000, -0.0001066000000000, -0.0000366600000000 ] - [ -0.0037854300000000, 0.0063624200000000, 0.0023485200000000 ] - [ 0.0005798300000000, -0.0000518600000000, -0.0002027500000000 ] - [ 0.0001325000000000, -0.0001520300000000, -0.0002016400000000 ] - [ 0.0001557200000000, -0.0001160200000000, -0.0001772300000000 ] - [ -0.0079593000000000, -0.0045395900000000, 0.0098172900000000 ] - [ 0.0009664300000000, -0.0003963800000000, 0.0002460200000000 ] - [ -0.0000602200000000, -0.0001025900000000, 0.0000374400000000 ] - [ -0.0000490000000000, -0.0001066000000000, -0.0000366600000000 ] - [ -0.0003425900000000, 0.0001188000000000, -0.0038672600000000 ] - [ 0.0003425900000000, 0.0001188000000000, -0.0038672600000000 ] - [ 0.0000209000000000, -0.0001206100000000, 0.0000413600000000 ] - [ -0.0000209000000000, -0.0001206100000000, 0.0000413600000000 ] - [ 0.0003660900000000, -0.0005375800000000, 0.0022595400000000 ] - [ -0.0003660900000000, -0.0005375800000000, 0.0022595400000000 ] - [ -0.0000248300000000, -0.0002722300000000, 0.0002655000000000 ] - [ 0.0000248300000000, -0.0002722300000000, 0.0002655000000000 ] - [ 0.0053038100000000, 0.0007277300000000, 0.0007301700000000 ] - [ -0.0053038100000000, 0.0007277300000000, 0.0007301700000000 ] - [ 0.0000461800000000, -0.0003802400000000, -0.0000627400000000 ] - [ -0.0000461800000000, -0.0003802400000000, -0.0000627400000000 ] - [ -0.0006057800000000, 0.0007642000000000, 0.0004822700000000 ] - [ 0.0006057800000000, 0.0007642000000000, 0.0004822700000000 ] - [ -0.0007220600000000, -0.0008203700000000, 0.0003578400000000 ] - [ 0.0007220600000000, -0.0008203700000000, 0.0003578400000000 ] - [ 0.0053108700000000, 0.0038087600000000, -0.0058686300000000 ] - [ -0.0003697900000000, -0.0000803200000000, -0.0002063900000000 ] - [ 0.0000267500000000, 0.0002457300000000, -0.0000113100000000 ] - [ 0.0000717200000000, 0.0001720700000000, 0.0000338100000000 ] - [ 0.0011307500000000, 0.0012851700000000, 0.0009863500000000 ] - [ -0.0000503400000000, 0.0000944900000000, 0.0001689000000000 ] - [ 0.0007129100000000, -0.0013814400000000, 0.0004779500000000 ] - [ -0.0000497400000000, -0.0006206300000000, 0.0003225400000000 ] - [ -0.0053108700000000, 0.0038087600000000, -0.0058686300000000 ] - [ 0.0003697900000000, -0.0000803200000000, -0.0002063900000000 ] - [ -0.0000267500000000, 0.0002457300000000, -0.0000113100000000 ] - [ -0.0000717200000000, 0.0001720700000000, 0.0000338100000000 ] - [ -0.0011307500000000, 0.0012851700000000, 0.0009863500000000 ] - [ 0.0000503400000000, 0.0000944900000000, 0.0001689000000000 ] - [ -0.0007129100000000, -0.0013814400000000, 0.0004779500000000 ] - [ 0.0000497400000000, -0.0006206300000000, 0.0003225400000000 ] - [ 0.0000000000000000, -0.0341303600000000, 0.0350619100000000 ] - [ 0.0000000000000000, -0.0003900500000000, 0.0011113400000000 ] - [ 0.0000000000000000, 0.0004569700000000, 0.0002604200000000 ] - [ 0.0000000000000000, 0.0003557800000000, 0.0000749500000000 ] - [ 0.0000000000000000, 0.0002741300000000, -0.0005722000000000 ] - [ 0.0000000000000000, -0.0000826500000000, -0.0000345600000000 ] - [ 0.0000000000000000, -0.0000375400000000, -0.0025112200000000 ] - [ 0.0000000000000000, -0.0003016700000000, -0.0004548400000000 ] - [ 0.0000000000000000, 0.0342422400000000, 0.0708883900000000 ] - [ 0.0000000000000000, 0.0004262200000000, 0.0004858100000000 ] - [ 0.0000000000000000, 0.0002914300000000, -0.0000441300000000 ] - [ 0.0000000000000000, 0.0002593600000000, -0.0001221100000000 ] - [ 0.0000000000000000, 0.0071118800000000, -0.0059410800000000 ] - [ 0.0000000000000000, 0.0006698600000000, -0.0004192500000000 ] - [ 0.0000000000000000, -0.0001983300000000, -0.0005552000000000 ] - [ 0.0000000000000000, -0.0000721600000000, -0.0002410200000000 ] - [ -0.0005561800000000, -0.0015192000000000, -0.0036236300000000 ] - [ 0.0002857000000000, 0.0003160300000000, -0.0004720200000000 ] - [ 0.0001730100000000, 0.0007775800000000, -0.0001372100000000 ] - [ 0.0003928100000000, 0.0004788300000000, -0.0000686400000000 ] - [ 0.0470989500000000, -0.0090688900000000, 0.0515683100000000 ] - [ 0.0011957200000000, 0.0012472200000000, 0.0012927900000000 ] - [ -0.0001256800000000, -0.0000465200000000, 0.0000825700000000 ] - [ -0.0000641800000000, -0.0000495400000000, 0.0000880900000000 ] - [ 0.0005561800000000, -0.0015192000000000, -0.0036236300000000 ] - [ -0.0002857000000000, 0.0003160300000000, -0.0004720200000000 ] - [ -0.0001730100000000, 0.0007775800000000, -0.0001372100000000 ] - [ -0.0003928100000000, 0.0004788300000000, -0.0000686400000000 ] - [ -0.0470989500000000, -0.0090688900000000, 0.0515683100000000 ] - [ -0.0011957200000000, 0.0012472200000000, 0.0012927900000000 ] - [ 0.0001256800000000, -0.0000465200000000, 0.0000825700000000 ] - [ 0.0000641800000000, -0.0000495400000000, 0.0000880900000000 ] - [ 0.0025438000000000, -0.0003358700000000, 0.0026704000000000 ] - [ -0.0025438000000000, -0.0003358700000000, 0.0026704000000000 ] - [ 0.0000001300000000, 0.0004058000000000, 0.0002149100000000 ] - [ -0.0000001300000000, 0.0004058000000000, 0.0002149100000000 ] - [ -0.0041898200000000, -0.0019576100000000, -0.0044222100000000 ] - [ 0.0041898200000000, -0.0019576100000000, -0.0044222100000000 ] - [ 0.0000017000000000, -0.0000534400000000, -0.0000186500000000 ] - [ -0.0000017000000000, -0.0000534400000000, -0.0000186500000000 ] - [ 0.0001201100000000, -0.0001270300000000, 0.0001729700000000 ] - [ -0.0001201100000000, -0.0001270300000000, 0.0001729700000000 ] - [ 0.0032688400000000, 0.0024717000000000, 0.0012345100000000 ] - [ -0.0032688400000000, 0.0024717000000000, 0.0012345100000000 ] - [ -0.0010559300000000, -0.0015090100000000, -0.0028982400000000 ] - [ 0.0010559300000000, -0.0015090100000000, -0.0028982400000000 ] - [ -0.0002114800000000, 0.0001549200000000, -0.0002007800000000 ] - [ 0.0002114800000000, 0.0001549200000000, -0.0002007800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0221414000000000, 0.2366021000000000 ] - [ 0.0000000000000000, 0.0002756100000000, 0.0009034200000000 ] - [ 0.0000000000000000, 0.0002390900000000, 0.0000916000000000 ] - [ 0.0000000000000000, 0.0001939800000000, 0.0000610600000000 ] - [ 0.0000000000000000, 0.0001385600000000, -0.0026344000000000 ] - [ 0.0000000000000000, 0.0001240900000000, -0.0002493000000000 ] - [ 0.0000000000000000, 0.0002565800000000, -0.0005257700000000 ] - [ 0.0000000000000000, -0.0000800700000000, -0.0001681200000000 ] - [ 0.0000521000000000, 0.0000884100000000, 0.0007730400000000 ] - [ -0.0000521000000000, 0.0000884100000000, 0.0007730400000000 ] - [ 0.0000927300000000, 0.0002551700000000, 0.0007730600000000 ] - [ -0.0000927300000000, 0.0002551700000000, 0.0007730600000000 ] - [ 0.0006418900000000, -0.0005811200000000, -0.0026302200000000 ] - [ -0.0006418900000000, -0.0005811200000000, -0.0026302200000000 ] - [ -0.0000431200000000, 0.0000008600000000, -0.0000273500000000 ] - [ 0.0000431200000000, 0.0000008600000000, -0.0000273500000000 ] - [ 0.0057404100000000, 0.0073695600000000, -0.0033647100000000 ] - [ -0.0010561400000000, -0.0001771200000000, 0.0000492600000000 ] - [ -0.0001067800000000, 0.0000415600000000, 0.0000001600000000 ] - [ -0.0000687000000000, 0.0000612500000000, -0.0000093000000000 ] - [ 0.0004577000000000, 0.0004883600000000, -0.0003387500000000 ] - [ 0.0000616200000000, 0.0000676100000000, -0.0000525300000000 ] - [ 0.0001791800000000, -0.0010773600000000, -0.0009752600000000 ] - [ -0.0002546700000000, -0.0004810900000000, -0.0004346300000000 ] - [ -0.0057404100000000, 0.0073695600000000, -0.0033647100000000 ] - [ 0.0010561400000000, -0.0001771200000000, 0.0000492600000000 ] - [ 0.0001067800000000, 0.0000415600000000, 0.0000001600000000 ] - [ 0.0000687000000000, 0.0000612500000000, -0.0000093000000000 ] - [ -0.0004577000000000, 0.0004883600000000, -0.0003387500000000 ] - [ -0.0000616200000000, 0.0000676100000000, -0.0000525300000000 ] - [ -0.0001791800000000, -0.0010773600000000, -0.0009752600000000 ] - [ 0.0002546700000000, -0.0004810900000000, -0.0004346300000000 ] - [ 0.0000000000000000, 0.0006983000000000, 0.0007598800000000 ] - [ 0.0000000000000000, 0.0001302100000000, 0.0001604100000000 ] - [ 0.0000000000000000, -0.0037335300000000, 0.0035526500000000 ] - [ 0.0000000000000000, -0.0001818500000000, 0.0003370800000000 ] - [ 0.0000000000000000, 0.0028586600000000, -0.0034678200000000 ] - [ 0.0000000000000000, 0.0000710500000000, -0.0001229600000000 ] - [ 0.0000000000000000, 0.0002202700000000, -0.0000280900000000 ] - [ 0.0000000000000000, 0.0000980800000000, 0.0000399600000000 ] - [ 0.0000000000000000, 0.0036271400000000, -0.0000502300000000 ] - [ 0.0000000000000000, 0.0000572500000000, 0.0001174400000000 ] - [ 0.0000000000000000, -0.0006976700000000, -0.0002895100000000 ] - [ 0.0000000000000000, -0.0003510100000000, 0.0000183500000000 ] - [ 0.0000000000000000, 0.0021025300000000, -0.0204582800000000 ] - [ 0.0000000000000000, 0.0000331400000000, 0.0001351800000000 ] - [ 0.0000000000000000, 0.0003894200000000, -0.0000484500000000 ] - [ 0.0000000000000000, 0.0003432400000000, -0.0000511900000000 ] - [ -0.0039008600000000, -0.0062702000000000, -0.0025199100000000 ] - [ 0.0004559500000000, 0.0001182300000000, 0.0000477300000000 ] - [ 0.0000081500000000, 0.0002223000000000, 0.0000518300000000 ] - [ 0.0000316900000000, 0.0001861900000000, 0.0000278200000000 ] - [ -0.0079319700000000, 0.0045348400000000, -0.0100578200000000 ] - [ 0.0010960100000000, 0.0003253000000000, -0.0003852200000000 ] - [ 0.0000653000000000, 0.0000349400000000, -0.0001850200000000 ] - [ 0.0000762200000000, 0.0000385300000000, -0.0001119000000000 ] - [ 0.0039008600000000, -0.0062702000000000, -0.0025199100000000 ] - [ -0.0004559500000000, 0.0001182300000000, 0.0000477300000000 ] - [ -0.0000081500000000, 0.0002223000000000, 0.0000518300000000 ] - [ -0.0000316900000000, 0.0001861900000000, 0.0000278200000000 ] - [ 0.0079319700000000, 0.0045348400000000, -0.0100578200000000 ] - [ -0.0010960100000000, 0.0003253000000000, -0.0003852200000000 ] - [ -0.0000653000000000, 0.0000349400000000, -0.0001850200000000 ] - [ -0.0000762200000000, 0.0000385300000000, -0.0001119000000000 ] - [ 0.0003936600000000, -0.0001520500000000, 0.0040566600000000 ] - [ -0.0003936600000000, -0.0001520500000000, 0.0040566600000000 ] - [ -0.0000207000000000, 0.0001108100000000, 0.0001347200000000 ] - [ 0.0000207000000000, 0.0001108100000000, 0.0001347200000000 ] - [ -0.0003742600000000, 0.0005546800000000, -0.0020957300000000 ] - [ 0.0003742600000000, 0.0005546800000000, -0.0020957300000000 ] - [ 0.0000244100000000, 0.0002833500000000, -0.0000893900000000 ] - [ -0.0000244100000000, 0.0002833500000000, -0.0000893900000000 ] - [ -0.0053146800000000, -0.0012225600000000, -0.0007221600000000 ] - [ 0.0053146800000000, -0.0012225600000000, -0.0007221600000000 ] - [ -0.0000464100000000, -0.0001129800000000, 0.0000397500000000 ] - [ 0.0000464100000000, -0.0001129800000000, 0.0000397500000000 ] - [ 0.0006035700000000, -0.0002682600000000, -0.0005090400000000 ] - [ -0.0006035700000000, -0.0002682600000000, -0.0005090400000000 ] - [ 0.0007206800000000, 0.0013125800000000, -0.0003814600000000 ] - [ -0.0007206800000000, 0.0013125800000000, -0.0003814600000000 ] - [ -0.0051295200000000, -0.0034932200000000, 0.0060113500000000 ] - [ 0.0005255500000000, 0.0003668900000000, 0.0003496400000000 ] - [ 0.0001340000000000, 0.0000379600000000, 0.0001502300000000 ] - [ 0.0000872200000000, 0.0001125500000000, 0.0001041400000000 ] - [ -0.0012946200000000, -0.0015742800000000, -0.0008544300000000 ] - [ -0.0001091600000000, -0.0003789100000000, -0.0000333700000000 ] - [ -0.0008487200000000, 0.0010852900000000, -0.0003641700000000 ] - [ -0.0001114600000000, 0.0003361200000000, -0.0001885900000000 ] - [ 0.0051295200000000, -0.0034932200000000, 0.0060113500000000 ] - [ -0.0005255500000000, 0.0003668900000000, 0.0003496400000000 ] - [ -0.0001340000000000, 0.0000379600000000, 0.0001502300000000 ] - [ -0.0000872200000000, 0.0001125500000000, 0.0001041400000000 ] - [ 0.0012946200000000, -0.0015742800000000, -0.0008544300000000 ] - [ 0.0001091600000000, -0.0003789100000000, -0.0000333700000000 ] - [ 0.0008487200000000, 0.0010852900000000, -0.0003641700000000 ] - [ 0.0001114600000000, 0.0003361200000000, -0.0001885900000000 ] - [ 0.0000000000000000, 0.0336581500000000, -0.0349086600000000 ] - [ 0.0000000000000000, 0.0008615900000000, -0.0010192400000000 ] - [ 0.0000000000000000, 0.0000150200000000, -0.0001732200000000 ] - [ 0.0000000000000000, 0.0001175400000000, 0.0000130600000000 ] - [ 0.0000000000000000, -0.0007544100000000, 0.0006563100000000 ] - [ 0.0000000000000000, -0.0003920600000000, 0.0001212600000000 ] - [ 0.0000000000000000, -0.0004203400000000, 0.0025938900000000 ] - [ 0.0000000000000000, -0.0001698600000000, 0.0005391000000000 ] - [ 0.0000000000000000, -0.0315827700000000, -0.0684591200000000 ] - [ 0.0000000000000000, -0.0002059500000000, -0.0007685000000000 ] - [ 0.0000000000000000, -0.0000738800000000, -0.0002445700000000 ] - [ 0.0000000000000000, -0.0000404700000000, -0.0001672500000000 ] - [ 0.0000000000000000, -0.0073916400000000, 0.0056776100000000 ] - [ 0.0000000000000000, -0.0008913000000000, 0.0001270500000000 ] - [ 0.0000000000000000, -0.0000250600000000, 0.0002604800000000 ] - [ 0.0000000000000000, -0.0001484300000000, -0.0000502900000000 ] - [ 0.0007116000000000, 0.0018020900000000, 0.0037742900000000 ] - [ -0.0001215100000000, -0.0000320800000000, 0.0006147800000000 ] - [ -0.0000129600000000, -0.0004911200000000, 0.0002763100000000 ] - [ -0.0002331500000000, -0.0001927700000000, 0.0002075800000000 ] - [ -0.0490004500000000, 0.0091028600000000, -0.0519427800000000 ] - [ -0.0013426600000000, -0.0015399500000000, -0.0011719000000000 ] - [ -0.0000340300000000, -0.0002405300000000, 0.0000545400000000 ] - [ -0.0000953400000000, -0.0002366400000000, 0.0000487700000000 ] - [ -0.0007116000000000, 0.0018020900000000, 0.0037742900000000 ] - [ 0.0001215100000000, -0.0000320800000000, 0.0006147800000000 ] - [ 0.0000129600000000, -0.0004911200000000, 0.0002763100000000 ] - [ 0.0002331500000000, -0.0001927700000000, 0.0002075800000000 ] - [ 0.0490004500000000, 0.0091028600000000, -0.0519427800000000 ] - [ 0.0013426600000000, -0.0015399500000000, -0.0011719000000000 ] - [ 0.0000340300000000, -0.0002405300000000, 0.0000545400000000 ] - [ 0.0000953400000000, -0.0002366400000000, 0.0000487700000000 ] - [ -0.0025457200000000, 0.0008280100000000, -0.0025667500000000 ] - [ 0.0025457200000000, 0.0008280100000000, -0.0025667500000000 ] - [ -0.0000003500000000, 0.0000651900000000, -0.0001254000000000 ] - [ 0.0000003500000000, 0.0000651900000000, -0.0001254000000000 ] - [ 0.0042189800000000, 0.0014904800000000, 0.0045140100000000 ] - [ -0.0042189800000000, 0.0014904800000000, 0.0045140100000000 ] - [ -0.0000019300000000, -0.0004217600000000, 0.0001048700000000 ] - [ 0.0000019300000000, -0.0004217600000000, 0.0001048700000000 ] - [ -0.0001198100000000, 0.0003460900000000, -0.0004603000000000 ] - [ 0.0001198100000000, 0.0003460900000000, -0.0004603000000000 ] - [ -0.0032742800000000, -0.0022537700000000, -0.0015168700000000 ] - [ 0.0032742800000000, -0.0022537700000000, -0.0015168700000000 ] - [ 0.0010664800000000, 0.0012930900000000, 0.0025987100000000 ] - [ -0.0010664800000000, 0.0012930900000000, 0.0025987100000000 ] - [ 0.0002128200000000, -0.0003772900000000, -0.0000897300000000 ] - [ -0.0002128200000000, -0.0003772900000000, -0.0000897300000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010913500000000, 0.0051281600000000, -0.0057848600000000 ] - [ 0.0016829400000000, -0.0011913300000000, 0.0010246600000000 ] - [ -0.0004093900000000, 0.0003207700000000, 0.0000801600000000 ] - [ 0.0004193500000000, 0.0005157400000000, 0.0000419500000000 ] - [ -0.0004128800000000, 0.0008441200000000, 0.0004300300000000 ] - [ 0.0003940700000000, -0.0002694700000000, 0.0000355600000000 ] - [ -0.0011458700000000, -0.0013351200000000, 0.0001518400000000 ] - [ 0.0012063300000000, 0.0004240700000000, -0.0002797500000000 ] - [ -0.0003639200000000, 0.0002361000000000, -0.0000342700000000 ] - [ 0.0003833500000000, 0.0005825300000000, -0.0000582900000000 ] - [ -0.0003677400000000, 0.0045012600000000, 0.0038721700000000 ] - [ 0.0019802400000000, -0.0011734400000000, -0.0004861100000000 ] - [ -0.0012362100000000, -0.0044873800000000, -0.0079065400000000 ] - [ 0.0025478900000000, -0.0000250500000000, 0.0010728100000000 ] - [ -0.0001639400000000, 0.0003896000000000, 0.0000381400000000 ] - [ 0.0001636000000000, 0.0000503100000000, 0.0000498400000000 ] - [ -0.2096905100000000, -0.0819694300000000, 0.0261969500000000 ] - [ 0.0056100600000000, 0.0003331700000000, -0.0002975200000000 ] - [ -0.0002110700000000, 0.0002433700000000, -0.0000092100000000 ] - [ 0.0002379800000000, 0.0003771900000000, -0.0000470500000000 ] - [ 0.0002848500000000, 0.0003849700000000, -0.0000829700000000 ] - [ 0.0000490200000000, 0.0001135000000000, -0.0001654500000000 ] - [ 0.0009321500000000, -0.0010782800000000, -0.0001777900000000 ] - [ 0.0007565700000000, 0.0001687100000000, 0.0001068700000000 ] - [ 0.0172624500000000, -0.0010823000000000, -0.0000845700000000 ] - [ 0.0227442700000000, -0.0013168400000000, 0.0002809500000000 ] - [ -0.0000162700000000, 0.0003206700000000, -0.0000339900000000 ] - [ -0.0000090200000000, 0.0002999600000000, -0.0000222200000000 ] - [ -0.0005122000000000, 0.0004596200000000, -0.0000489500000000 ] - [ 0.0001762300000000, 0.0000439700000000, -0.0001975500000000 ] - [ -0.0031509500000000, -0.0001373700000000, 0.0000297900000000 ] - [ 0.0017255500000000, -0.0006777100000000, -0.0000905400000000 ] - [ -0.0001271300000000, 0.0004324700000000, 0.0002529900000000 ] - [ 0.0001288800000000, 0.0002118300000000, 0.0000831400000000 ] - [ 0.0017703200000000, -0.0061725500000000, -0.0101416400000000 ] - [ 0.0024972000000000, 0.0005601600000000, 0.0013930800000000 ] - [ 0.0010886700000000, -0.0016629000000000, 0.0114342400000000 ] - [ 0.0028203500000000, -0.0001002200000000, -0.0013203800000000 ] - [ -0.0001216200000000, 0.0004890500000000, -0.0000213700000000 ] - [ 0.0001230600000000, 0.0001770000000000, 0.0000104100000000 ] - [ -0.0003186300000000, 0.0006474500000000, -0.0000725800000000 ] - [ 0.0003140500000000, -0.0004728800000000, -0.0000614600000000 ] - [ -0.0014911800000000, -0.0021543600000000, -0.0007684900000000 ] - [ 0.0016570500000000, 0.0001310500000000, 0.0002107800000000 ] - [ 0.0044291400000000, 0.0131541200000000, 0.0068453300000000 ] - [ 0.0026145000000000, -0.0014571800000000, -0.0004537700000000 ] - [ -0.0002960000000000, 0.0004493100000000, -0.0001401100000000 ] - [ 0.0003101600000000, 0.0006864500000000, -0.0001268800000000 ] - [ 0.0012294900000000, 0.0018624800000000, -0.0000677000000000 ] - [ -0.0003477600000000, -0.0006371500000000, -0.0000627500000000 ] - [ -0.0003512600000000, -0.0005660600000000, -0.0000565800000000 ] - [ 0.0012322500000000, 0.0016446300000000, 0.0000590900000000 ] - [ -0.0025741500000000, -0.0008318400000000, -0.0017096700000000 ] - [ 0.0014407600000000, 0.0003152600000000, 0.0003793400000000 ] - [ -0.0006273500000000, -0.0000930000000000, 0.0000041800000000 ] - [ 0.0005974900000000, 0.0003117600000000, -0.0001718700000000 ] - [ -0.0018461800000000, 0.0013610200000000, 0.0000585300000000 ] - [ 0.0010642100000000, -0.0003500300000000, -0.0000747300000000 ] - [ -0.0018464800000000, 0.0011902500000000, -0.0002464800000000 ] - [ 0.0010664300000000, -0.0003280400000000, 0.0002154600000000 ] - [ 0.0007480200000000, 0.0006995500000000, -0.0011666500000000 ] - [ 0.0007547300000000, -0.0014510200000000, -0.0007407600000000 ] - [ 0.0000145300000000, -0.0002442200000000, -0.0000193500000000 ] - [ 0.0000156400000000, 0.0004628900000000, -0.0001248300000000 ] - [ -0.0017899100000000, -0.0008100400000000, -0.0000597200000000 ] - [ 0.0021202500000000, 0.0004353600000000, 0.0000898400000000 ] - [ -0.0002553300000000, 0.0017978500000000, 0.0003836800000000 ] - [ 0.0001755000000000, -0.0004652100000000, 0.0000338700000000 ] - [ -0.0007302500000000, -0.0013051500000000, 0.0003938600000000 ] - [ 0.0007721800000000, 0.0006176900000000, 0.0000177400000000 ] - [ -0.0006075000000000, 0.0021940900000000, -0.0014828600000000 ] - [ 0.0005259800000000, -0.0002866700000000, 0.0004020100000000 ] - [ -0.0016492900000000, -0.0012668200000000, -0.0016841500000000 ] - [ 0.0016186300000000, -0.0003105900000000, -0.0000279700000000 ] - [ -0.0001764900000000, 0.0003065900000000, 0.0002331300000000 ] - [ 0.0001780500000000, -0.0000807300000000, 0.0000223800000000 ] - [ -0.0004770700000000, 0.0003258500000000, 0.0001084300000000 ] - [ 0.0004930900000000, 0.0007365400000000, -0.0000449300000000 ] - [ 0.0026867700000000, 0.0110376800000000, -0.0042894200000000 ] - [ 0.0014881700000000, -0.0014381900000000, 0.0007587800000000 ] - [ 0.0271967200000000, 0.0061462800000000, 0.0040245200000000 ] - [ -0.0042296000000000, 0.0004896400000000, 0.0006780400000000 ] - [ 0.0004792200000000, -0.0002022500000000, 0.0000521200000000 ] - [ -0.0002588400000000, -0.0001305700000000, 0.0000900900000000 ] - [ -0.0002510400000000, -0.0008126200000000, -0.0000016000000000 ] - [ 0.0000515900000000, -0.0001065900000000, 0.0002060400000000 ] - [ -0.0023569500000000, 0.0028754900000000, 0.0016243100000000 ] - [ -0.0028027600000000, 0.0000836600000000, -0.0014335200000000 ] - [ -0.0054038600000000, -0.0013481700000000, -0.0061200200000000 ] - [ -0.0050319200000000, 0.0038175200000000, 0.0062653700000000 ] - [ -0.0000854100000000, -0.0000931900000000, 0.0000650600000000 ] - [ -0.0001360300000000, -0.0002439100000000, 0.0000796900000000 ] - [ 0.0006580700000000, -0.0006827900000000, -0.0000417800000000 ] - [ -0.0004596400000000, -0.0002212600000000, 0.0002345700000000 ] - [ 0.0076948800000000, 0.0029424300000000, 0.0004252000000000 ] - [ -0.0026575500000000, -0.0005182600000000, 0.0001554900000000 ] - [ 0.0675073700000000, 0.0118270900000000, -0.0337296300000000 ] - [ -0.0075524200000000, 0.0021324600000000, -0.0042748000000000 ] - [ 0.0001315700000000, -0.0002157700000000, 0.0000301700000000 ] - [ -0.0001297400000000, -0.0002499400000000, 0.0001223700000000 ] - [ 0.0001205000000000, -0.0010684900000000, -0.0000661100000000 ] - [ -0.0001293100000000, -0.0003217500000000, 0.0001153900000000 ] - [ 0.0020679800000000, 0.0035918500000000, -0.0020117700000000 ] - [ -0.0018125300000000, -0.0005721300000000, 0.0006718400000000 ] - [ 0.0010475300000000, -0.0049452600000000, 0.0013951700000000 ] - [ -0.0008626700000000, 0.0017757500000000, -0.0003886700000000 ] - [ 0.0011372100000000, -0.0000430600000000, -0.0001033800000000 ] - [ -0.0012315500000000, -0.0005955900000000, -0.0002172400000000 ] - [ 0.0011373300000000, -0.0009711200000000, 0.0000790300000000 ] - [ -0.0011292200000000, 0.0003420800000000, -0.0002882300000000 ] - [ 0.0004464500000000, 0.0004805200000000, -0.0001607500000000 ] - [ -0.0004335700000000, -0.0007753300000000, 0.0000010300000000 ] - [ -0.0005835300000000, -0.0012756600000000, -0.0005136500000000 ] - [ 0.0001394000000000, 0.0007241300000000, 0.0000928900000000 ] - [ -0.0000738600000000, 0.0016050800000000, -0.0005257000000000 ] - [ -0.0027607800000000, -0.0027362900000000, 0.0015945800000000 ] - [ 0.0060005600000000, 0.0007276500000000, 0.0017491600000000 ] - [ -0.0026025700000000, -0.0002218200000000, -0.0003961600000000 ] - [ 0.0007272700000000, -0.0007318000000000, -0.0002844900000000 ] - [ -0.0006475300000000, -0.0001756300000000, 0.0001601500000000 ] - [ 0.0014421100000000, -0.0003347900000000, -0.0005524600000000 ] - [ -0.0010549700000000, -0.0000326200000000, 0.0002149900000000 ] - [ 0.0048096900000000, -0.0016829800000000, 0.0014179100000000 ] - [ -0.0018970800000000, 0.0006016200000000, -0.0005652200000000 ] - [ -0.0033740900000000, -0.0003904200000000, 0.0013308300000000 ] - [ 0.0000203300000000, 0.0012916200000000, 0.0000916900000000 ] - [ 0.0002154300000000, 0.0000162200000000, -0.0000110300000000 ] - [ -0.0002925000000000, -0.0009586000000000, -0.0001141500000000 ] - [ 0.0014478000000000, 0.0005638600000000, 0.0003432500000000 ] - [ -0.0015793200000000, -0.0006154800000000, 0.0001192000000000 ] - [ 0.0007194700000000, -0.0029096900000000, 0.0008028800000000 ] - [ -0.0004068900000000, 0.0013554900000000, -0.0003259400000000 ] - [ 0.0016992100000000, 0.0039918100000000, 0.0009159600000000 ] - [ -0.0013991400000000, -0.0010938100000000, -0.0002237400000000 ] - [ 0.0004008700000000, -0.0012034100000000, 0.0003793900000000 ] - [ -0.0004065700000000, -0.0002979700000000, -0.0000775400000000 ] - [ 0.0001708900000000, -0.0002482700000000, -0.0001922900000000 ] - [ -0.0001722500000000, -0.0004313800000000, -0.0002098000000000 ] - [ 0.0711623700000000, 0.0394991000000000, 0.0097052100000000 ] - [ -0.0068517100000000, 0.0044598300000000, 0.0007015300000000 ] - [ 0.0018221500000000, -0.0024169100000000, 0.0018499300000000 ] - [ -0.0016978600000000, 0.0008619000000000, -0.0006260800000000 ] - [ 0.0002440800000000, -0.0006128700000000, -0.0000818200000000 ] - [ -0.0002430100000000, -0.0004622500000000, -0.0001047400000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011314300000000, -0.0048811600000000, 0.0058463700000000 ] - [ -0.0016855900000000, 0.0014212700000000, -0.0009628400000000 ] - [ 0.0004077000000000, -0.0001033600000000, -0.0000073200000000 ] - [ -0.0004172300000000, -0.0002976100000000, 0.0000306300000000 ] - [ 0.0004116200000000, -0.0010625100000000, -0.0003566400000000 ] - [ -0.0003924800000000, 0.0000511000000000, 0.0000382100000000 ] - [ 0.0011423000000000, 0.0011213500000000, -0.0000791600000000 ] - [ -0.0012032700000000, -0.0006446200000000, 0.0003545600000000 ] - [ 0.0003650000000000, -0.0000177600000000, 0.0001074700000000 ] - [ -0.0003841800000000, -0.0003642900000000, 0.0001302900000000 ] - [ 0.0003907700000000, -0.0043047800000000, -0.0038131400000000 ] - [ -0.0019776200000000, 0.0013832700000000, 0.0005510900000000 ] - [ 0.0012580000000000, 0.0042770800000000, 0.0079855900000000 ] - [ -0.0025538200000000, -0.0001885300000000, -0.0009876900000000 ] - [ 0.0001640300000000, -0.0006082700000000, 0.0000344000000000 ] - [ -0.0001637600000000, -0.0002705200000000, 0.0000238900000000 ] - [ 0.2097375600000000, 0.0845909600000000, -0.0220631900000000 ] - [ -0.0057331600000000, -0.0002610400000000, 0.0001521800000000 ] - [ 0.0000869600000000, -0.0001740700000000, -0.0001390500000000 ] - [ -0.0003612900000000, -0.0003084000000000, -0.0001017100000000 ] - [ -0.0001613200000000, -0.0004557300000000, -0.0000665200000000 ] - [ 0.0000751300000000, -0.0001829300000000, 0.0000169300000000 ] - [ -0.0008125400000000, 0.0010109300000000, 0.0000227000000000 ] - [ -0.0006246200000000, -0.0002333700000000, -0.0002577900000000 ] - [ -0.0168603700000000, 0.0011576200000000, -0.0000652200000000 ] - [ -0.0230166600000000, 0.0013892100000000, -0.0004258800000000 ] - [ 0.0001387500000000, -0.0002513100000000, -0.0001133700000000 ] - [ 0.0001342400000000, -0.0002312700000000, -0.0001272600000000 ] - [ 0.0003894200000000, -0.0005300900000000, -0.0000976600000000 ] - [ -0.0003006700000000, -0.0001139500000000, 0.0000484000000000 ] - [ 0.0030221800000000, 0.0000734300000000, -0.0001855900000000 ] - [ -0.0018482500000000, 0.0006072600000000, -0.0000587900000000 ] - [ 0.0001265000000000, -0.0004470800000000, -0.0000806200000000 ] - [ -0.0001285200000000, -0.0002237800000000, 0.0000928900000000 ] - [ -0.0017797100000000, 0.0061429000000000, 0.0102528600000000 ] - [ -0.0024973300000000, -0.0005830500000000, -0.0012365700000000 ] - [ -0.0011422900000000, 0.0016679600000000, -0.0112189800000000 ] - [ -0.0028174400000000, 0.0001162300000000, 0.0015114900000000 ] - [ 0.0001220100000000, -0.0004778200000000, 0.0001962000000000 ] - [ -0.0001227300000000, -0.0001655500000000, 0.0001653800000000 ] - [ 0.0003184000000000, -0.0011434300000000, 0.0000492100000000 ] - [ -0.0003135900000000, -0.0000170300000000, 0.0000380100000000 ] - [ 0.0014876400000000, 0.0016600400000000, 0.0007414300000000 ] - [ -0.0016494000000000, -0.0006284000000000, -0.0002343000000000 ] - [ -0.0044573400000000, -0.0125296500000000, -0.0067929000000000 ] - [ -0.0026150500000000, 0.0019682600000000, 0.0004421600000000 ] - [ 0.0002946200000000, 0.0000419200000000, 0.0001182800000000 ] - [ -0.0003090200000000, -0.0001961900000000, 0.0001041400000000 ] - [ -0.0013558500000000, -0.0017945900000000, -0.0000828700000000 ] - [ 0.0002285600000000, 0.0007091800000000, -0.0000838100000000 ] - [ 0.0002252500000000, 0.0006320800000000, -0.0000908300000000 ] - [ -0.0013535500000000, -0.0015737500000000, -0.0002091700000000 ] - [ 0.0026950000000000, 0.0007593500000000, 0.0015588900000000 ] - [ -0.0013170100000000, -0.0003824200000000, -0.0005289100000000 ] - [ 0.0007506600000000, 0.0000229900000000, -0.0001529400000000 ] - [ -0.0004730600000000, -0.0003816400000000, 0.0000234000000000 ] - [ 0.0019695400000000, -0.0012958200000000, -0.0002080600000000 ] - [ -0.0009427200000000, 0.0004229900000000, -0.0000729500000000 ] - [ 0.0019692600000000, -0.0011198100000000, 0.0000986300000000 ] - [ -0.0009404400000000, 0.0003944800000000, -0.0003620900000000 ] - [ -0.0008765900000000, -0.0007686900000000, 0.0010241800000000 ] - [ -0.0008699200000000, 0.0013750400000000, 0.0005843100000000 ] - [ -0.0001390500000000, 0.0001747100000000, -0.0001298300000000 ] - [ -0.0001382900000000, -0.0005330200000000, -0.0000230800000000 ] - [ 0.0017951800000000, 0.0007969300000000, 0.0002333800000000 ] - [ -0.0021313000000000, -0.0004476100000000, 0.0000832400000000 ] - [ 0.0002537200000000, -0.0018094700000000, -0.0002117300000000 ] - [ -0.0001761600000000, 0.0004503100000000, 0.0001410500000000 ] - [ 0.0007310700000000, 0.0013098400000000, -0.0002181700000000 ] - [ -0.0007733400000000, -0.0006023800000000, 0.0001550000000000 ] - [ 0.0006081700000000, -0.0021828300000000, 0.0016584900000000 ] - [ -0.0005268700000000, 0.0002958800000000, -0.0002250300000000 ] - [ 0.0016507500000000, 0.0007749100000000, 0.0016459700000000 ] - [ -0.0016244600000000, -0.0001800100000000, 0.0000067700000000 ] - [ 0.0001760900000000, -0.0008019500000000, -0.0002559400000000 ] - [ -0.0001788000000000, -0.0004110300000000, -0.0000459300000000 ] - [ 0.0004780000000000, 0.0001640900000000, -0.0001300900000000 ] - [ -0.0004942300000000, -0.0002428700000000, 0.0000211100000000 ] - [ -0.0026506100000000, -0.0105913200000000, 0.0042823200000000 ] - [ -0.0014846300000000, 0.0019179500000000, -0.0007720500000000 ] - [ -0.0271188100000000, -0.0060786900000000, -0.0043327100000000 ] - [ 0.0043913800000000, -0.0002121800000000, -0.0005597900000000 ] - [ -0.0003184900000000, 0.0004890300000000, 0.0000854100000000 ] - [ 0.0004185800000000, 0.0004176400000000, 0.0000472700000000 ] - [ 0.0000920100000000, 0.0005282500000000, 0.0001387800000000 ] - [ -0.0002127400000000, -0.0001791600000000, -0.0000685400000000 ] - [ 0.0022012900000000, -0.0031616400000000, -0.0014772600000000 ] - [ 0.0026252100000000, -0.0003565400000000, 0.0015763800000000 ] - [ 0.0052576800000000, 0.0016024400000000, 0.0061839200000000 ] - [ 0.0048577200000000, -0.0035721200000000, -0.0062060700000000 ] - [ -0.0000745300000000, 0.0003805200000000, 0.0000730200000000 ] - [ -0.0000244300000000, 0.0005307700000000, 0.0000577300000000 ] - [ -0.0004977700000000, 0.0003979400000000, 0.0001805900000000 ] - [ 0.0006200700000000, -0.0000647300000000, -0.0000975300000000 ] - [ -0.0075193000000000, -0.0032245100000000, -0.0002821800000000 ] - [ 0.0028149700000000, 0.0002356000000000, -0.0000104900000000 ] - [ -0.0641319500000000, -0.0105232500000000, 0.0309192500000000 ] - [ 0.0075786000000000, -0.0016715900000000, 0.0043997200000000 ] - [ -0.0001317100000000, 0.0006905400000000, 0.0000558700000000 ] - [ 0.0001296400000000, 0.0007252300000000, -0.0000356800000000 ] - [ -0.0001185000000000, 0.0005968200000000, 0.0001519400000000 ] - [ 0.0001287900000000, -0.0001517600000000, -0.0000284800000000 ] - [ -0.0020611800000000, -0.0040812300000000, 0.0021150500000000 ] - [ 0.0018056600000000, 0.0001001900000000, -0.0005908700000000 ] - [ -0.0010383700000000, 0.0051748800000000, -0.0016783100000000 ] - [ 0.0008619200000000, -0.0015677000000000, 0.0000988700000000 ] - [ -0.0011336400000000, 0.0002637700000000, -0.0001862500000000 ] - [ 0.0012299100000000, 0.0008163700000000, -0.0000722200000000 ] - [ -0.0011343100000000, 0.0007547500000000, -0.0003706000000000 ] - [ 0.0011228600000000, -0.0005599700000000, -0.0000011600000000 ] - [ -0.0004466300000000, -0.0006991100000000, -0.0001250500000000 ] - [ 0.0004331100000000, 0.0005580200000000, -0.0002920900000000 ] - [ 0.0007454100000000, 0.0015603600000000, 0.0006520900000000 ] - [ 0.0000167800000000, -0.0004366900000000, 0.0000423000000000 ] - [ 0.0002421300000000, -0.0013110600000000, 0.0006552300000000 ] - [ 0.0029130700000000, 0.0030200500000000, -0.0014561500000000 ] - [ -0.0061688000000000, -0.0010100500000000, -0.0016170000000000 ] - [ 0.0024473100000000, -0.0000681800000000, 0.0005361300000000 ] - [ -0.0008861500000000, 0.0004454300000000, 0.0004206400000000 ] - [ 0.0004861300000000, -0.0001082000000000, -0.0000214400000000 ] - [ -0.0016000700000000, 0.0006238100000000, 0.0006912200000000 ] - [ 0.0008949300000000, 0.0003165300000000, -0.0000788700000000 ] - [ -0.0049716700000000, 0.0019566400000000, -0.0012778400000000 ] - [ 0.0017326100000000, -0.0003080000000000, 0.0007000900000000 ] - [ 0.0035499100000000, 0.0000947400000000, -0.0011980400000000 ] - [ 0.0001303400000000, -0.0015821000000000, 0.0000582200000000 ] - [ -0.0000533200000000, -0.0003002500000000, 0.0001498500000000 ] - [ 0.0004510700000000, 0.0006720400000000, 0.0002503400000000 ] - [ -0.0014523000000000, -0.0000870100000000, -0.0002579300000000 ] - [ 0.0015836100000000, 0.0010893200000000, -0.0000319400000000 ] - [ -0.0007172000000000, 0.0033762700000000, -0.0007080000000000 ] - [ 0.0004060800000000, -0.0008735000000000, 0.0004103900000000 ] - [ -0.0016929200000000, -0.0044398100000000, -0.0008186700000000 ] - [ 0.0014026100000000, 0.0006149900000000, 0.0003083300000000 ] - [ -0.0004012600000000, 0.0007292800000000, -0.0002918000000000 ] - [ 0.0004072400000000, -0.0001741500000000, 0.0001629200000000 ] - [ -0.0001710600000000, 0.0004687400000000, -0.0000978300000000 ] - [ 0.0001729400000000, 0.0006508100000000, -0.0000796000000000 ] - [ -0.0744790900000000, -0.0424789000000000, -0.0109073900000000 ] - [ 0.0068270600000000, -0.0042047200000000, -0.0009827100000000 ] - [ -0.0018183900000000, 0.0021802700000000, -0.0021192400000000 ] - [ 0.0017016800000000, -0.0010797200000000, 0.0003359100000000 ] - [ -0.0002452500000000, 0.0003956000000000, -0.0002083500000000 ] - [ 0.0002430900000000, 0.0002441400000000, -0.0001851900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0060962700000000, 0.0024140400000000, -0.0073504300000000 ] - [ -0.0000535700000000, -0.0009098800000000, 0.0002475900000000 ] - [ -0.0003858700000000, 0.0012112400000000, 0.0000289800000000 ] - [ 0.0003779500000000, 0.0010932700000000, 0.0000092500000000 ] - [ 0.0000359700000000, 0.0014764300000000, 0.0005587500000000 ] - [ -0.0000713200000000, 0.0004872400000000, 0.0001380800000000 ] - [ -0.0010854900000000, 0.0001569600000000, -0.0009963300000000 ] - [ 0.0011025300000000, -0.0002398100000000, -0.0004073000000000 ] - [ -0.0002967600000000, 0.0012140200000000, -0.0001512900000000 ] - [ 0.0002978500000000, 0.0010645200000000, -0.0001154100000000 ] - [ 0.0056600200000000, 0.0038495400000000, 0.0063179000000000 ] - [ -0.0004308100000000, -0.0004817400000000, -0.0000485000000000 ] - [ -0.0022260400000000, -0.0035001700000000, 0.0045784800000000 ] - [ 0.0010449800000000, -0.0017353600000000, 0.0003965100000000 ] - [ -0.0000306400000000, 0.0011058100000000, 0.0001049200000000 ] - [ 0.0000293500000000, 0.0007219300000000, 0.0001091200000000 ] - [ -0.0821589400000000, -0.1240621000000000, -0.0503950500000000 ] - [ 0.0002335400000000, -0.0010403400000000, -0.0006196400000000 ] - [ 0.0001468100000000, 0.0010204700000000, 0.0001017300000000 ] - [ 0.0002809400000000, 0.0008900200000000, 0.0000537900000000 ] - [ 0.0004826300000000, 0.0009617400000000, -0.0001465700000000 ] - [ 0.0002092900000000, 0.0007805700000000, -0.0003104800000000 ] - [ -0.0009847600000000, -0.0016085600000000, 0.0011287600000000 ] - [ 0.0002622600000000, -0.0027195100000000, 0.0019492600000000 ] - [ 0.0011505100000000, -0.0050220300000000, -0.0011121700000000 ] - [ 0.0014374300000000, -0.0049240100000000, -0.0010131900000000 ] - [ -0.0002240900000000, 0.0009528300000000, 0.0000392700000000 ] - [ -0.0002036000000000, 0.0009539800000000, 0.0001165000000000 ] - [ -0.0005560300000000, 0.0010687200000000, -0.0001931200000000 ] - [ -0.0001408900000000, 0.0006773700000000, -0.0002606000000000 ] - [ 0.0000469400000000, -0.0024869800000000, 0.0019932200000000 ] - [ 0.0005793500000000, -0.0014795600000000, 0.0004619700000000 ] - [ 0.0000086900000000, 0.0011839700000000, 0.0004236700000000 ] - [ -0.0000069800000000, 0.0009049400000000, 0.0002781600000000 ] - [ -0.0065800800000000, -0.0008899300000000, 0.0077431800000000 ] - [ 0.0014238100000000, -0.0016877100000000, -0.0000769600000000 ] - [ -0.0007331600000000, -0.0062247800000000, 0.0010641800000000 ] - [ -0.0001661800000000, -0.0016212400000000, 0.0001519100000000 ] - [ -0.0000796400000000, 0.0012519300000000, -0.0002492400000000 ] - [ 0.0000825900000000, 0.0008751100000000, -0.0001561300000000 ] - [ -0.0000151900000000, 0.0011709700000000, 0.0001806600000000 ] - [ -0.0000539900000000, 0.0003384200000000, 0.0001472000000000 ] - [ -0.0010298800000000, 0.0002974800000000, 0.0006781700000000 ] - [ 0.0017445000000000, -0.0004778100000000, 0.0006649800000000 ] - [ 0.0137093300000000, 0.0104823200000000, 0.0088053500000000 ] - [ -0.0001962200000000, -0.0006103800000000, -0.0002376100000000 ] - [ -0.0002891500000000, 0.0014498400000000, -0.0003774100000000 ] - [ 0.0002714800000000, 0.0012501800000000, -0.0003169800000000 ] - [ 0.0015491100000000, 0.0020935600000000, -0.0002557800000000 ] - [ -0.0006622400000000, 0.0003421500000000, -0.0000285600000000 ] - [ -0.0007319200000000, 0.0003439600000000, 0.0001223000000000 ] - [ 0.0017626700000000, 0.0020885800000000, -0.0000377000000000 ] - [ -0.0007356500000000, 0.0004233400000000, -0.0007640000000000 ] - [ 0.0004107100000000, -0.0000295200000000, -0.0001061600000000 ] - [ 0.0000048800000000, 0.0008699900000000, -0.0001789300000000 ] - [ 0.0004081300000000, 0.0005803400000000, -0.0001383500000000 ] - [ -0.0010928000000000, 0.0023787200000000, -0.0000577900000000 ] - [ 0.0004234100000000, 0.0001736600000000, -0.0000354400000000 ] - [ -0.0012640800000000, 0.0023679600000000, -0.0000027300000000 ] - [ 0.0004462400000000, 0.0001764800000000, 0.0000412700000000 ] - [ 0.0013524900000000, 0.0003764900000000, -0.0015440900000000 ] - [ -0.0007938200000000, 0.0003736300000000, 0.0001463100000000 ] - [ -0.0005593300000000, 0.0007410600000000, -0.0002331500000000 ] - [ 0.0001468300000000, 0.0007401900000000, -0.0000753000000000 ] - [ -0.0014842200000000, 0.0007629400000000, -0.0005804100000000 ] - [ 0.0019769100000000, 0.0003681700000000, -0.0000681800000000 ] - [ -0.0001082300000000, 0.0023400400000000, 0.0006348200000000 ] - [ -0.0000485500000000, 0.0002860400000000, 0.0002586700000000 ] - [ -0.0006362700000000, 0.0006763100000000, 0.0000750500000000 ] - [ 0.0007030600000000, 0.0003054900000000, 0.0000230500000000 ] - [ 0.0000352400000000, 0.0027677700000000, -0.0017105100000000 ] - [ -0.0001669700000000, 0.0003786700000000, 0.0001566700000000 ] - [ -0.0008257600000000, -0.0021980300000000, 0.0005750800000000 ] - [ 0.0010968400000000, -0.0016921800000000, -0.0005644700000000 ] - [ -0.0000045900000000, 0.0010771500000000, 0.0003924900000000 ] - [ 0.0000017100000000, 0.0006560100000000, 0.0002085700000000 ] - [ -0.0004275300000000, 0.0014120400000000, -0.0001562900000000 ] - [ 0.0004003700000000, 0.0012396800000000, -0.0001555000000000 ] - [ 0.0100618500000000, 0.0109025500000000, -0.0062706500000000 ] - [ -0.0000752400000000, -0.0007563400000000, 0.0002167500000000 ] - [ 0.0052877600000000, 0.0384843900000000, 0.0318051900000000 ] - [ -0.0006087700000000, 0.0011249400000000, 0.0006741700000000 ] - [ 0.0003094000000000, -0.0010795000000000, 0.0000768000000000 ] - [ -0.0000604500000000, -0.0007198000000000, 0.0000618600000000 ] - [ -0.0002961000000000, -0.0013520400000000, 0.0000069400000000 ] - [ 0.0002440400000000, -0.0009328200000000, 0.0002584600000000 ] - [ 0.0025529900000000, -0.0003759100000000, -0.0010820300000000 ] - [ -0.0042832800000000, 0.0029769200000000, -0.0023166800000000 ] - [ -0.0046453000000000, 0.0068828200000000, -0.0019496300000000 ] - [ 0.0022948200000000, 0.0028270300000000, 0.0020897600000000 ] - [ -0.0000110700000000, -0.0009027900000000, 0.0001295300000000 ] - [ -0.0002361800000000, -0.0008893200000000, 0.0000043700000000 ] - [ 0.0002638100000000, -0.0014018000000000, 0.0000688300000000 ] - [ -0.0002084600000000, -0.0008533400000000, 0.0001999700000000 ] - [ 0.0021987900000000, 0.0004051800000000, -0.0043136600000000 ] - [ -0.0006821200000000, 0.0009076300000000, -0.0002902800000000 ] - [ 0.0134304100000000, 0.0258486100000000, -0.0065373900000000 ] - [ -0.0008867600000000, 0.0025705500000000, 0.0000928200000000 ] - [ 0.0000263900000000, -0.0013928300000000, 0.0001372700000000 ] - [ -0.0000247200000000, -0.0011806300000000, 0.0001709900000000 ] - [ 0.0000440700000000, -0.0020699800000000, -0.0001403500000000 ] - [ -0.0000536200000000, -0.0013872200000000, 0.0000230900000000 ] - [ 0.0007246600000000, 0.0026500800000000, -0.0002090600000000 ] - [ -0.0005699900000000, 0.0018944700000000, -0.0002444900000000 ] - [ -0.0013625900000000, -0.0061763100000000, 0.0024757500000000 ] - [ 0.0002543900000000, 0.0005401700000000, -0.0001291800000000 ] - [ 0.0012969800000000, -0.0017004300000000, -0.0003044800000000 ] - [ -0.0011973500000000, -0.0013249900000000, -0.0001945700000000 ] - [ 0.0000182300000000, -0.0016466700000000, -0.0000300400000000 ] - [ 0.0002495600000000, -0.0006973200000000, -0.0001713100000000 ] - [ 0.0002783400000000, -0.0012185400000000, 0.0000351200000000 ] - [ -0.0003571600000000, -0.0009006700000000, -0.0002162800000000 ] - [ -0.0009461400000000, -0.0015450700000000, -0.0005092800000000 ] - [ 0.0006515400000000, -0.0006055400000000, 0.0000652000000000 ] - [ 0.0014928400000000, 0.0001695100000000, -0.0001291100000000 ] - [ -0.0038614900000000, -0.0028196200000000, 0.0018219600000000 ] - [ 0.0030483500000000, -0.0001849300000000, 0.0027131900000000 ] - [ -0.0009154500000000, 0.0004779400000000, 0.0002259600000000 ] - [ 0.0004283900000000, -0.0015607000000000, -0.0002048600000000 ] - [ -0.0003495100000000, -0.0007452100000000, 0.0000432300000000 ] - [ 0.0007445600000000, -0.0016507100000000, -0.0006924700000000 ] - [ -0.0004820800000000, -0.0003679200000000, 0.0001217400000000 ] - [ 0.0024493400000000, -0.0048534200000000, 0.0031900000000000 ] - [ -0.0007401700000000, 0.0004142700000000, -0.0002396500000000 ] - [ -0.0035896000000000, 0.0010715400000000, 0.0013038800000000 ] - [ 0.0014286800000000, 0.0005555300000000, 0.0002299200000000 ] - [ 0.0004082500000000, -0.0008182500000000, 0.0000926700000000 ] - [ -0.0004795000000000, -0.0015655100000000, -0.0002243000000000 ] - [ 0.0013949300000000, -0.0016633600000000, 0.0004733400000000 ] - [ -0.0013286900000000, -0.0010259900000000, 0.0003358900000000 ] - [ 0.0000269100000000, -0.0042029000000000, 0.0005385000000000 ] - [ 0.0001942400000000, 0.0002638700000000, -0.0002509300000000 ] - [ 0.0009162600000000, -0.0016210200000000, -0.0004191800000000 ] - [ -0.0013092500000000, 0.0002107100000000, 0.0002119100000000 ] - [ -0.0000972800000000, -0.0021516900000000, 0.0002944900000000 ] - [ 0.0001068800000000, -0.0012580300000000, -0.0001693000000000 ] - [ 0.0000873800000000, -0.0014347400000000, -0.0003118500000000 ] - [ -0.0000825300000000, -0.0012711500000000, -0.0002852500000000 ] - [ 0.0375711000000000, 0.0501119000000000, 0.0100372400000000 ] - [ -0.0002425400000000, 0.0022520900000000, 0.0004794100000000 ] - [ -0.0006704500000000, 0.0053484600000000, -0.0021030100000000 ] - [ 0.0002728200000000, 0.0024594400000000, -0.0006543000000000 ] - [ 0.0001683100000000, -0.0016437200000000, 0.0000342600000000 ] - [ -0.0001658300000000, -0.0014065100000000, -0.0000249500000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0060638100000000, -0.0021848000000000, 0.0073719400000000 ] - [ 0.0000533000000000, 0.0011254900000000, -0.0001739300000000 ] - [ 0.0003870600000000, -0.0009943600000000, 0.0000429000000000 ] - [ -0.0003785500000000, -0.0008759700000000, 0.0000631300000000 ] - [ -0.0000358300000000, -0.0016936000000000, -0.0004830200000000 ] - [ 0.0000712100000000, -0.0007085000000000, -0.0000646200000000 ] - [ 0.0010929600000000, -0.0003734200000000, 0.0010796300000000 ] - [ -0.0011112800000000, 0.0000215500000000, 0.0004838900000000 ] - [ 0.0002961700000000, -0.0009958600000000, 0.0002234900000000 ] - [ -0.0002973700000000, -0.0008481200000000, 0.0001872500000000 ] - [ -0.0057020800000000, -0.0036625500000000, -0.0063148300000000 ] - [ 0.0004266900000000, 0.0007074200000000, 0.0001220700000000 ] - [ 0.0022163100000000, 0.0032569600000000, -0.0044949100000000 ] - [ -0.0010446200000000, 0.0015080400000000, -0.0003243200000000 ] - [ 0.0000303900000000, -0.0013268600000000, -0.0000317800000000 ] - [ -0.0000291800000000, -0.0009419100000000, -0.0000351800000000 ] - [ 0.0843583600000000, 0.1252133800000000, 0.0493160500000000 ] - [ -0.0003611800000000, 0.0011109700000000, 0.0004723300000000 ] - [ -0.0002706400000000, -0.0009523000000000, -0.0002507000000000 ] - [ -0.0004049800000000, -0.0008222300000000, -0.0002028500000000 ] - [ -0.0003578800000000, -0.0010323700000000, -0.0000025000000000 ] - [ -0.0000866000000000, -0.0008516100000000, 0.0001617000000000 ] - [ 0.0011044100000000, 0.0015454100000000, -0.0012793200000000 ] - [ -0.0001396700000000, 0.0026575500000000, -0.0021005000000000 ] - [ -0.0010882500000000, 0.0050834000000000, 0.0009611400000000 ] - [ -0.0012678400000000, 0.0050094000000000, 0.0008597200000000 ] - [ 0.0003478500000000, -0.0008845300000000, -0.0001870200000000 ] - [ 0.0003279300000000, -0.0008859600000000, -0.0002665700000000 ] - [ 0.0004332400000000, -0.0011395100000000, 0.0000470700000000 ] - [ 0.0000167400000000, -0.0007484400000000, 0.0001111700000000 ] - [ -0.0001637600000000, 0.0024262800000000, -0.0021441900000000 ] - [ -0.0007058400000000, 0.0014126400000000, -0.0006088800000000 ] - [ -0.0000085800000000, -0.0011992100000000, -0.0002509400000000 ] - [ 0.0000065500000000, -0.0009185800000000, -0.0001022200000000 ] - [ 0.0065893500000000, 0.0009169800000000, -0.0075698700000000 ] - [ -0.0014270100000000, 0.0016799000000000, 0.0002560400000000 ] - [ 0.0006989700000000, 0.0062345200000000, -0.0009543800000000 ] - [ 0.0001683500000000, 0.0016409100000000, 0.0000154100000000 ] - [ 0.0000808700000000, -0.0012410600000000, 0.0004249700000000 ] - [ -0.0000831600000000, -0.0008653200000000, 0.0003328500000000 ] - [ 0.0000153200000000, -0.0016688800000000, -0.0002033800000000 ] - [ 0.0000532100000000, -0.0008327200000000, -0.0001708600000000 ] - [ 0.0010329900000000, -0.0007773600000000, -0.0006936000000000 ] - [ -0.0017520200000000, -0.0000145300000000, -0.0006867200000000 ] - [ -0.0135023900000000, -0.0098543400000000, -0.0086833100000000 ] - [ 0.0001981000000000, 0.0011014600000000, 0.0002161300000000 ] - [ 0.0002905900000000, -0.0009597600000000, 0.0003558700000000 ] - [ -0.0002726900000000, -0.0007601400000000, 0.0002944500000000 ] - [ -0.0016691500000000, -0.0020222800000000, 0.0001008100000000 ] - [ 0.0005354200000000, -0.0002742800000000, -0.0001192200000000 ] - [ 0.0006140100000000, -0.0002727100000000, -0.0002723400000000 ] - [ -0.0018948300000000, -0.0020273100000000, -0.0001166200000000 ] - [ 0.0008557600000000, -0.0004979500000000, 0.0006155500000000 ] - [ -0.0002868900000000, -0.0000428500000000, -0.0000417400000000 ] - [ 0.0001212000000000, -0.0009400600000000, 0.0000320200000000 ] - [ -0.0002850800000000, -0.0006499100000000, -0.0000096400000000 ] - [ 0.0012175700000000, -0.0023015500000000, -0.0000940400000000 ] - [ -0.0002989200000000, -0.0001069500000000, -0.0001134700000000 ] - [ 0.0013929500000000, -0.0023123500000000, -0.0001489000000000 ] - [ -0.0003263900000000, -0.0001042900000000, -0.0001898800000000 ] - [ -0.0014736400000000, -0.0004476400000000, 0.0013961000000000 ] - [ 0.0006740700000000, -0.0004505400000000, -0.0002979800000000 ] - [ 0.0004362800000000, -0.0008102500000000, 0.0000860000000000 ] - [ -0.0002723700000000, -0.0008111200000000, -0.0000723600000000 ] - [ 0.0014833600000000, -0.0007769300000000, 0.0007472800000000 ] - [ -0.0019780000000000, -0.0003844300000000, 0.0002422300000000 ] - [ 0.0001080600000000, -0.0023560700000000, -0.0004646300000000 ] - [ 0.0000483200000000, -0.0002946400000000, -0.0000821300000000 ] - [ 0.0006341300000000, -0.0006693400000000, 0.0001035600000000 ] - [ -0.0007003400000000, -0.0002943800000000, 0.0001514200000000 ] - [ -0.0000338200000000, -0.0027701400000000, 0.0018958500000000 ] - [ 0.0001673700000000, -0.0003645500000000, 0.0000164200000000 ] - [ 0.0008269900000000, 0.0017036500000000, -0.0006026000000000 ] - [ -0.0010969200000000, 0.0011957800000000, 0.0005421200000000 ] - [ 0.0000040700000000, -0.0015752100000000, -0.0004153100000000 ] - [ -0.0000022400000000, -0.0011480900000000, -0.0002312400000000 ] - [ 0.0004257900000000, -0.0009208400000000, 0.0001348600000000 ] - [ -0.0003997800000000, -0.0007469400000000, 0.0001321100000000 ] - [ -0.0102074100000000, -0.0105362400000000, 0.0063364400000000 ] - [ 0.0000732700000000, 0.0012598800000000, -0.0002414300000000 ] - [ -0.0050118800000000, -0.0379889600000000, -0.0303943100000000 ] - [ 0.0007690900000000, -0.0008387400000000, -0.0005313500000000 ] - [ -0.0001503300000000, 0.0013671000000000, 0.0000609300000000 ] - [ 0.0002200500000000, 0.0010065600000000, 0.0000760200000000 ] - [ 0.0001365100000000, 0.0010683800000000, 0.0001303500000000 ] - [ -0.0004020400000000, 0.0006491000000000, -0.0001200000000000 ] - [ -0.0027001900000000, 0.0000763300000000, 0.0012133100000000 ] - [ 0.0041274300000000, -0.0032694100000000, 0.0024515600000000 ] - [ 0.0044855400000000, -0.0065450600000000, 0.0020913100000000 ] - [ -0.0024546100000000, -0.0025422200000000, -0.0019498200000000 ] - [ -0.0001497400000000, 0.0011898600000000, 0.0000090400000000 ] - [ 0.0000783000000000, 0.0011767400000000, 0.0001334400000000 ] - [ -0.0001049300000000, 0.0011174200000000, 0.0000705600000000 ] - [ 0.0003677400000000, 0.0005697700000000, -0.0000621500000000 ] - [ -0.0020600100000000, -0.0007048400000000, 0.0044572800000000 ] - [ 0.0008460100000000, -0.0011969500000000, 0.0004256800000000 ] - [ -0.0135635900000000, -0.0255583700000000, 0.0067177000000000 ] - [ 0.0008790200000000, -0.0020930500000000, -0.0000229300000000 ] - [ -0.0000274300000000, 0.0018685800000000, -0.0000511100000000 ] - [ 0.0000254700000000, 0.0016569000000000, -0.0000844600000000 ] - [ -0.0000428700000000, 0.0015970100000000, 0.0002250000000000 ] - [ 0.0000538600000000, 0.0009153700000000, 0.0000634500000000 ] - [ -0.0007308400000000, -0.0031590000000000, 0.0003022000000000 ] - [ 0.0005735100000000, -0.0023798100000000, 0.0003291000000000 ] - [ 0.0013375900000000, 0.0063790700000000, -0.0027386800000000 ] - [ -0.0002520800000000, -0.0003153700000000, -0.0001622700000000 ] - [ -0.0013053800000000, 0.0019245600000000, 0.0000157700000000 ] - [ 0.0012048500000000, 0.0015461100000000, -0.0000957700000000 ] - [ -0.0000159200000000, 0.0014307600000000, -0.0002653900000000 ] - [ -0.0002521300000000, 0.0004836200000000, -0.0001208100000000 ] - [ -0.0002796200000000, 0.0009975400000000, -0.0003306600000000 ] - [ 0.0003593400000000, 0.0006825300000000, -0.0000773400000000 ] - [ 0.0011015600000000, 0.0018268800000000, 0.0006468100000000 ] - [ -0.0004907400000000, 0.0008932000000000, 0.0000712700000000 ] - [ -0.0013396200000000, 0.0001123000000000, 0.0002676800000000 ] - [ 0.0040368600000000, 0.0031203800000000, -0.0016876600000000 ] - [ -0.0032130600000000, -0.0000928700000000, -0.0025718700000000 ] - [ 0.0007560400000000, -0.0007628900000000, -0.0000891900000000 ] - [ -0.0005887100000000, 0.0012757700000000, 0.0003424000000000 ] - [ 0.0001917100000000, 0.0004591700000000, 0.0000950200000000 ] - [ -0.0009002500000000, 0.0019332300000000, 0.0008252400000000 ] - [ 0.0003217100000000, 0.0006555000000000, 0.0000166700000000 ] - [ -0.0026216300000000, 0.0051794800000000, -0.0030825300000000 ] - [ 0.0005856300000000, -0.0001314300000000, 0.0003827600000000 ] - [ 0.0037586800000000, -0.0013570700000000, -0.0011781800000000 ] - [ -0.0012676400000000, -0.0008370200000000, -0.0000863200000000 ] - [ -0.0002500300000000, 0.0005315700000000, 0.0000458000000000 ] - [ 0.0006396400000000, 0.0012818700000000, 0.0003612400000000 ] - [ -0.0013897600000000, 0.0021346200000000, -0.0003828100000000 ] - [ 0.0013270000000000, 0.0015046100000000, -0.0002473200000000 ] - [ -0.0000214400000000, 0.0046880700000000, -0.0004328100000000 ] - [ -0.0001963100000000, 0.0002039200000000, 0.0003402200000000 ] - [ -0.0009086100000000, 0.0011652800000000, 0.0005031200000000 ] - [ 0.0013051800000000, -0.0006799500000000, -0.0001276500000000 ] - [ 0.0000969300000000, 0.0016822800000000, -0.0002112100000000 ] - [ -0.0001066100000000, 0.0007835600000000, 0.0002547800000000 ] - [ -0.0000868300000000, 0.0016551700000000, 0.0000213300000000 ] - [ 0.0000826600000000, 0.0014915900000000, -0.0000051000000000 ] - [ -0.0398720300000000, -0.0510058800000000, -0.0107946400000000 ] - [ 0.0002587700000000, -0.0020578000000000, -0.0007734300000000 ] - [ 0.0006661000000000, -0.0055879600000000, 0.0018204500000000 ] - [ -0.0002667800000000, -0.0026796000000000, 0.0003648000000000 ] - [ -0.0001688500000000, 0.0014273300000000, -0.0003260200000000 ] - [ 0.0001651800000000, 0.0011882300000000, -0.0002665200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0062001200000000, -0.0068755600000000, 0.0033241800000000 ] - [ -0.0001190900000000, -0.0000712700000000, -0.0000874600000000 ] - [ -0.0001791700000000, 0.0003951200000000, -0.0000378900000000 ] - [ 0.0001704100000000, 0.0003841300000000, -0.0000292300000000 ] - [ 0.0002662500000000, 0.0004767200000000, 0.0003015200000000 ] - [ -0.0002729600000000, 0.0003016000000000, 0.0000143400000000 ] - [ 0.0003572000000000, -0.0019064500000000, 0.0009392900000000 ] - [ -0.0002981900000000, -0.0006328900000000, 0.0003976700000000 ] - [ 0.0000930100000000, 0.0001651000000000, -0.0000900900000000 ] - [ -0.0000942700000000, 0.0000317900000000, -0.0000663000000000 ] - [ 0.0057158200000000, 0.0067288900000000, 0.0024737300000000 ] - [ -0.0011121700000000, 0.0004172300000000, -0.0000862800000000 ] - [ -0.0049656800000000, 0.0053593400000000, 0.0100208300000000 ] - [ 0.0013966000000000, 0.0001178900000000, 0.0003490500000000 ] - [ -0.0000055600000000, -0.0000455400000000, 0.0001473700000000 ] - [ 0.0000036300000000, -0.0000380700000000, 0.0000743500000000 ] - [ 0.0225619000000000, -0.0516643300000000, -0.1825906000000000 ] - [ -0.0002859700000000, -0.0005115900000000, -0.0008930000000000 ] - [ 0.0000032900000000, 0.0002120700000000, -0.0001758700000000 ] - [ -0.0000337900000000, 0.0001634300000000, -0.0001652600000000 ] - [ 0.0000704800000000, 0.0000372400000000, 0.0000954400000000 ] - [ 0.0001528700000000, 0.0002019200000000, 0.0000131700000000 ] - [ 0.0001678000000000, -0.0012423600000000, 0.0036596700000000 ] - [ -0.0001227700000000, -0.0020644300000000, 0.0026239600000000 ] - [ 0.0000426400000000, -0.0010052400000000, -0.0048379000000000 ] - [ -0.0002511100000000, -0.0009060500000000, -0.0053505700000000 ] - [ 0.0000212900000000, 0.0001485700000000, -0.0001832100000000 ] - [ 0.0000093400000000, 0.0002268800000000, -0.0001569200000000 ] - [ -0.0000372100000000, 0.0000858000000000, 0.0000926200000000 ] - [ -0.0001851700000000, 0.0001511800000000, 0.0000196900000000 ] - [ 0.0000424900000000, -0.0021087900000000, 0.0046201100000000 ] - [ -0.0000757400000000, -0.0005713100000000, 0.0008160000000000 ] - [ 0.0000321600000000, 0.0000603400000000, 0.0000691400000000 ] - [ -0.0000330700000000, 0.0002306300000000, 0.0001913500000000 ] - [ -0.0109884000000000, 0.0074878900000000, 0.0125122800000000 ] - [ 0.0008924400000000, -0.0009519500000000, 0.0000335700000000 ] - [ 0.0116904400000000, -0.0010608100000000, 0.0139980700000000 ] - [ -0.0014342900000000, -0.0010925600000000, -0.0001726800000000 ] - [ 0.0000015800000000, 0.0002362800000000, 0.0000380800000000 ] - [ -0.0000009400000000, 0.0002586700000000, 0.0000167300000000 ] - [ 0.0002080100000000, -0.0006990400000000, 0.0005124000000000 ] - [ -0.0002090400000000, 0.0001417900000000, 0.0002616300000000 ] - [ -0.0005849300000000, 0.0018737700000000, 0.0026515200000000 ] - [ 0.0012813100000000, -0.0003041300000000, 0.0011610200000000 ] - [ 0.0071336200000000, 0.0088075800000000, -0.0020153000000000 ] - [ -0.0010538600000000, 0.0004319500000000, -0.0011923300000000 ] - [ -0.0000334100000000, 0.0003071600000000, -0.0002323000000000 ] - [ 0.0000320100000000, 0.0003934700000000, -0.0001724300000000 ] - [ 0.0000733300000000, 0.0000753000000000, -0.0018044600000000 ] - [ -0.0000446800000000, 0.0002318500000000, -0.0006040700000000 ] - [ -0.0000509300000000, 0.0000805700000000, -0.0006040100000000 ] - [ -0.0000526600000000, -0.0001413600000000, -0.0018039900000000 ] - [ 0.0016989700000000, 0.0006572000000000, 0.0025127000000000 ] - [ -0.0003928500000000, -0.0000028000000000, 0.0004945800000000 ] - [ -0.0000180000000000, 0.0000701600000000, 0.0006498700000000 ] - [ 0.0001602000000000, 0.0000303200000000, 0.0001972800000000 ] - [ 0.0002341500000000, 0.0001080600000000, -0.0016002000000000 ] - [ -0.0002273200000000, 0.0001501500000000, -0.0004619700000000 ] - [ -0.0000736500000000, 0.0000567700000000, -0.0015989000000000 ] - [ 0.0000628900000000, 0.0000741100000000, -0.0004607300000000 ] - [ -0.0007245500000000, -0.0002573300000000, 0.0020840300000000 ] - [ -0.0011607100000000, 0.0014393400000000, 0.0020857500000000 ] - [ -0.0001120700000000, -0.0000337000000000, 0.0004371200000000 ] - [ -0.0000065100000000, 0.0001252800000000, 0.0004364400000000 ] - [ 0.0012417000000000, -0.0006798000000000, 0.0005302800000000 ] - [ -0.0019830700000000, -0.0005225900000000, 0.0001501300000000 ] - [ -0.0002060500000000, 0.0020935200000000, 0.0001912000000000 ] - [ 0.0000109400000000, 0.0002140200000000, 0.0001483500000000 ] - [ 0.0001554700000000, 0.0020662800000000, -0.0003386600000000 ] - [ -0.0000869200000000, 0.0003085700000000, 0.0001056400000000 ] - [ -0.0001417200000000, -0.0011840700000000, 0.0007935500000000 ] - [ 0.0002127800000000, -0.0001650600000000, 0.0000290200000000 ] - [ 0.0015498000000000, -0.0009293000000000, 0.0050053700000000 ] - [ -0.0009895300000000, -0.0001005900000000, 0.0010278900000000 ] - [ 0.0000044300000000, 0.0002361200000000, 0.0003682000000000 ] - [ -0.0000019600000000, -0.0000937300000000, 0.0001378200000000 ] - [ 0.0000509700000000, 0.0007594400000000, -0.0004404900000000 ] - [ -0.0000589500000000, 0.0004087800000000, -0.0002383600000000 ] - [ -0.0049066100000000, -0.0077441400000000, -0.0009567200000000 ] - [ 0.0001386300000000, 0.0000250100000000, -0.0005178100000000 ] - [ 0.0036166200000000, 0.0327891100000000, 0.0820424100000000 ] - [ 0.0004931100000000, 0.0005707400000000, 0.0010930700000000 ] - [ 0.0001271600000000, 0.0000236300000000, 0.0001563000000000 ] - [ 0.0000957400000000, 0.0000058000000000, 0.0001636300000000 ] - [ 0.0000957100000000, 0.0000722600000000, 0.0000016700000000 ] - [ -0.0001389800000000, -0.0004155500000000, -0.0001046400000000 ] - [ 0.0044775200000000, -0.0026143300000000, -0.0033235200000000 ] - [ -0.0036174900000000, 0.0023534000000000, -0.0030764300000000 ] - [ -0.0072000000000000, -0.0005569700000000, 0.0035834700000000 ] - [ 0.0054425500000000, 0.0014261400000000, 0.0040822900000000 ] - [ -0.0001265300000000, 0.0000609600000000, 0.0001603300000000 ] - [ -0.0000961800000000, -0.0000314300000000, 0.0001605800000000 ] - [ -0.0002205900000000, -0.0000526400000000, 0.0000199200000000 ] - [ 0.0002657900000000, -0.0003028600000000, -0.0001101000000000 ] - [ -0.0008303500000000, -0.0027342600000000, -0.0068234300000000 ] - [ -0.0001242100000000, 0.0004264800000000, -0.0006638400000000 ] - [ -0.0296214400000000, -0.0043141600000000, 0.0441748400000000 ] - [ -0.0002347600000000, 0.0010998100000000, 0.0011270300000000 ] - [ -0.0000203700000000, -0.0000109800000000, 0.0002465000000000 ] - [ 0.0000238600000000, -0.0000783800000000, 0.0001691700000000 ] - [ -0.0000127200000000, -0.0005390800000000, -0.0003160600000000 ] - [ 0.0000094800000000, -0.0006655900000000, -0.0001228900000000 ] - [ -0.0003748700000000, 0.0057149700000000, -0.0062283700000000 ] - [ 0.0004719700000000, 0.0009973300000000, -0.0011318400000000 ] - [ -0.0002721600000000, -0.0004213000000000, 0.0077969600000000 ] - [ 0.0002147400000000, -0.0003436800000000, 0.0007930800000000 ] - [ 0.0002049700000000, -0.0002007700000000, 0.0002685200000000 ] - [ -0.0001984400000000, -0.0001568500000000, 0.0001059900000000 ] - [ -0.0008154500000000, -0.0002586900000000, -0.0015666700000000 ] - [ 0.0009022100000000, -0.0008358200000000, -0.0002756700000000 ] - [ 0.0002508800000000, -0.0003989600000000, -0.0021719800000000 ] - [ -0.0002112000000000, -0.0003290900000000, -0.0011467000000000 ] - [ -0.0001883600000000, -0.0003316000000000, 0.0004270600000000 ] - [ 0.0005841900000000, -0.0006535900000000, 0.0006214500000000 ] - [ -0.0005253400000000, 0.0006242100000000, 0.0009356500000000 ] - [ 0.0019282700000000, 0.0018854000000000, 0.0000656300000000 ] - [ -0.0033074200000000, 0.0020393000000000, -0.0045779500000000 ] - [ 0.0008792200000000, -0.0001261200000000, -0.0005592000000000 ] - [ 0.0004347400000000, -0.0008059600000000, -0.0004265600000000 ] - [ -0.0001409000000000, -0.0003115100000000, -0.0000915800000000 ] - [ -0.0005158500000000, -0.0008489700000000, 0.0007116200000000 ] - [ 0.0000881400000000, -0.0000484400000000, 0.0003292500000000 ] - [ -0.0010891000000000, 0.0030196800000000, 0.0005928600000000 ] - [ -0.0001122300000000, 0.0003683600000000, 0.0004745700000000 ] - [ 0.0032805300000000, -0.0006829600000000, -0.0026475700000000 ] - [ -0.0008062700000000, 0.0004515600000000, -0.0017303000000000 ] - [ 0.0001745500000000, -0.0003209500000000, -0.0001418700000000 ] - [ -0.0004600800000000, -0.0008756900000000, -0.0003657700000000 ] - [ -0.0003257900000000, 0.0006276100000000, 0.0009046400000000 ] - [ 0.0003968300000000, 0.0008696100000000, 0.0008836300000000 ] - [ 0.0005817700000000, -0.0023842700000000, 0.0045131600000000 ] - [ -0.0000228300000000, -0.0002079100000000, 0.0005904700000000 ] - [ -0.0013505700000000, -0.0056431700000000, -0.0029883800000000 ] - [ 0.0004152100000000, -0.0009991100000000, -0.0011272200000000 ] - [ 0.0000891900000000, -0.0000457600000000, -0.0006686300000000 ] - [ -0.0000781600000000, -0.0001444300000000, -0.0002379900000000 ] - [ -0.0000068200000000, -0.0002596000000000, 0.0000745000000000 ] - [ 0.0000041000000000, -0.0000937500000000, 0.0000248900000000 ] - [ 0.0094312400000000, 0.0108422100000000, 0.0250526000000000 ] - [ 0.0005451000000000, 0.0006605600000000, 0.0010640600000000 ] - [ -0.0002772300000000, 0.0041551500000000, -0.0071207700000000 ] - [ -0.0003280000000000, 0.0003229000000000, -0.0019531500000000 ] - [ -0.0000499400000000, -0.0004741200000000, -0.0003300300000000 ] - [ 0.0000500500000000, -0.0003263100000000, -0.0002307100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0062277400000000, 0.0071478000000000, -0.0032424000000000 ] - [ 0.0001193700000000, 0.0002859100000000, 0.0001645600000000 ] - [ 0.0001778800000000, -0.0001760300000000, 0.0001112000000000 ] - [ -0.0001688200000000, -0.0001642400000000, 0.0001017300000000 ] - [ -0.0002648900000000, -0.0006943700000000, -0.0002290200000000 ] - [ 0.0002716500000000, -0.0005191900000000, 0.0000578700000000 ] - [ -0.0003593500000000, 0.0016808300000000, -0.0008727100000000 ] - [ 0.0003012300000000, 0.0004151700000000, -0.0003276400000000 ] - [ -0.0000928200000000, 0.0000554000000000, 0.0001629500000000 ] - [ 0.0000944400000000, 0.0001872700000000, 0.0001381400000000 ] - [ -0.0057387400000000, -0.0065605900000000, -0.0023943000000000 ] - [ 0.0011199300000000, -0.0001993000000000, 0.0001637800000000 ] - [ 0.0048794900000000, -0.0055150300000000, -0.0098543100000000 ] - [ -0.0013866200000000, -0.0003326800000000, -0.0002819500000000 ] - [ 0.0000052400000000, -0.0001711400000000, -0.0000753400000000 ] - [ -0.0000034200000000, -0.0001808000000000, -0.0000010300000000 ] - [ -0.0256706400000000, 0.0480788700000000, 0.1779335700000000 ] - [ 0.0001619600000000, 0.0005793900000000, 0.0007437900000000 ] - [ -0.0001281000000000, -0.0001419200000000, 0.0000273200000000 ] - [ -0.0000901800000000, -0.0000941600000000, 0.0000161300000000 ] - [ 0.0000555500000000, -0.0001056000000000, -0.0002460100000000 ] - [ -0.0000278900000000, -0.0002692400000000, -0.0001629000000000 ] - [ -0.0000305700000000, 0.0011667900000000, -0.0038044400000000 ] - [ 0.0002428400000000, 0.0019863000000000, -0.0027662900000000 ] - [ 0.0000260300000000, 0.0010669800000000, 0.0046856600000000 ] - [ 0.0004565100000000, 0.0009661400000000, 0.0051877800000000 ] - [ 0.0001024000000000, -0.0000788400000000, 0.0000355900000000 ] - [ 0.0001159800000000, -0.0001572200000000, 0.0000071000000000 ] - [ -0.0000873300000000, -0.0001535600000000, -0.0002402900000000 ] - [ 0.0000591200000000, -0.0002193100000000, -0.0001699100000000 ] - [ -0.0001743500000000, 0.0020297600000000, -0.0047615700000000 ] - [ -0.0000453000000000, 0.0005003600000000, -0.0009637700000000 ] - [ -0.0000323700000000, -0.0000717400000000, 0.0001060700000000 ] - [ 0.0000330200000000, -0.0002400600000000, -0.0000128500000000 ] - [ 0.0111519300000000, -0.0076033000000000, -0.0124513700000000 ] - [ -0.0008878700000000, 0.0009412000000000, 0.0001478800000000 ] - [ -0.0115070400000000, 0.0010837700000000, -0.0136358700000000 ] - [ 0.0014309300000000, 0.0011010700000000, 0.0003390800000000 ] - [ -0.0000010200000000, -0.0002247000000000, 0.0001384400000000 ] - [ 0.0000011400000000, -0.0002471200000000, 0.0001610000000000 ] - [ -0.0002070900000000, 0.0002036300000000, -0.0005346200000000 ] - [ 0.0002071600000000, -0.0006331200000000, -0.0002828900000000 ] - [ 0.0005803200000000, -0.0023802900000000, -0.0026784400000000 ] - [ -0.0012802200000000, -0.0001934800000000, -0.0011827800000000 ] - [ -0.0071105500000000, -0.0082695000000000, 0.0019681800000000 ] - [ 0.0010529500000000, 0.0000597300000000, 0.0011639200000000 ] - [ 0.0000320800000000, 0.0001882100000000, 0.0002099800000000 ] - [ -0.0000310700000000, 0.0001013200000000, 0.0001499000000000 ] - [ -0.0001963800000000, -0.0000041400000000, 0.0016571600000000 ] - [ -0.0000805200000000, -0.0001636600000000, 0.0004546700000000 ] - [ -0.0000735400000000, -0.0000111200000000, 0.0004546400000000 ] - [ -0.0000700400000000, 0.0002136100000000, 0.0016571600000000 ] - [ -0.0015682300000000, -0.0007211000000000, -0.0026573200000000 ] - [ 0.0005166900000000, -0.0000664800000000, -0.0006418000000000 ] - [ 0.0001406600000000, -0.0001402100000000, -0.0007993100000000 ] - [ -0.0000336100000000, -0.0000973800000000, -0.0003470500000000 ] - [ -0.0001094300000000, -0.0000392000000000, 0.0014502600000000 ] - [ 0.0003519100000000, -0.0000817400000000, 0.0003129800000000 ] - [ 0.0001950400000000, 0.0000186200000000, 0.0014512000000000 ] - [ 0.0000626500000000, -0.0000048100000000, 0.0003145600000000 ] - [ 0.0005991500000000, 0.0001879000000000, -0.0022294400000000 ] - [ 0.0010288400000000, -0.0014999100000000, -0.0022273600000000 ] - [ -0.0000117500000000, -0.0000359800000000, -0.0005859900000000 ] - [ -0.0001184900000000, -0.0001930200000000, -0.0005864000000000 ] - [ -0.0012414200000000, 0.0006712800000000, -0.0003500200000000 ] - [ 0.0019853000000000, 0.0005099400000000, 0.0000251100000000 ] - [ 0.0002063500000000, -0.0021049600000000, -0.0000163200000000 ] - [ -0.0000110600000000, -0.0002239500000000, 0.0000301200000000 ] - [ -0.0001542600000000, -0.0020480500000000, 0.0005127300000000 ] - [ 0.0000868400000000, -0.0002960700000000, 0.0000691200000000 ] - [ 0.0001395000000000, 0.0012045000000000, -0.0006228500000000 ] - [ -0.0002103100000000, 0.0001776100000000, 0.0001463300000000 ] - [ -0.0015559900000000, 0.0004400000000000, -0.0050340400000000 ] - [ 0.0009899300000000, -0.0003946100000000, -0.0010473700000000 ] - [ -0.0000053900000000, -0.0007330800000000, -0.0003900900000000 ] - [ 0.0000016300000000, -0.0003988900000000, -0.0001595100000000 ] - [ -0.0000512300000000, -0.0002630700000000, 0.0004174600000000 ] - [ 0.0000588800000000, 0.0000884800000000, 0.0002150600000000 ] - [ 0.0049218300000000, 0.0082400000000000, 0.0008923800000000 ] - [ -0.0001389400000000, 0.0004745200000000, 0.0004964100000000 ] - [ -0.0028760200000000, -0.0294981300000000, -0.0770677800000000 ] - [ -0.0003351800000000, -0.0002797000000000, -0.0009470000000000 ] - [ 0.0000332700000000, 0.0002601000000000, -0.0000189000000000 ] - [ 0.0000631100000000, 0.0002780600000000, -0.0000260100000000 ] - [ -0.0002557000000000, -0.0003579900000000, 0.0001349000000000 ] - [ -0.0000202000000000, 0.0001290800000000, 0.0002417300000000 ] - [ -0.0046449000000000, 0.0023370100000000, 0.0034606700000000 ] - [ 0.0034500000000000, -0.0026324000000000, 0.0032067900000000 ] - [ 0.0070109000000000, 0.0008276400000000, -0.0034016700000000 ] - [ -0.0055818100000000, -0.0011250200000000, -0.0039097300000000 ] - [ -0.0000331800000000, 0.0002237100000000, -0.0000219200000000 ] - [ -0.0000633800000000, 0.0003147500000000, -0.0000233900000000 ] - [ 0.0003803300000000, -0.0002343100000000, 0.0001186000000000 ] - [ -0.0001058200000000, 0.0000172000000000, 0.0002468400000000 ] - [ 0.0010152000000000, 0.0024877800000000, 0.0069677600000000 ] - [ 0.0002791100000000, -0.0007121700000000, 0.0008003500000000 ] - [ 0.0314555300000000, 0.0051895200000000, -0.0448487200000000 ] - [ 0.0002186900000000, -0.0006163900000000, -0.0010608100000000 ] - [ 0.0000197300000000, 0.0004832500000000, -0.0001596900000000 ] - [ -0.0000235400000000, 0.0005504500000000, -0.0000816800000000 ] - [ 0.0000146800000000, 0.0000640100000000, 0.0004022400000000 ] - [ -0.0000097900000000, 0.0001902000000000, 0.0002100600000000 ] - [ 0.0003745700000000, -0.0061510800000000, 0.0062985700000000 ] - [ -0.0004708600000000, -0.0014674800000000, 0.0012215500000000 ] - [ 0.0002756000000000, 0.0006487700000000, -0.0080905200000000 ] - [ -0.0002151200000000, 0.0005666200000000, -0.0010826600000000 ] - [ -0.0002010300000000, 0.0004181400000000, -0.0005589300000000 ] - [ 0.0001980500000000, 0.0003751100000000, -0.0003968700000000 ] - [ 0.0008126000000000, 0.0000365600000000, 0.0012758500000000 ] - [ -0.0008993200000000, 0.0006127500000000, -0.0000149300000000 ] - [ -0.0002508900000000, 0.0001814700000000, 0.0018836300000000 ] - [ 0.0002117300000000, 0.0001076600000000, 0.0008577200000000 ] - [ 0.0003475700000000, 0.0006161500000000, -0.0002896600000000 ] - [ -0.0004223100000000, 0.0009360900000000, -0.0004814700000000 ] - [ 0.0006847900000000, -0.0003398200000000, -0.0007945600000000 ] - [ -0.0017841100000000, -0.0016163400000000, 0.0000752400000000 ] - [ 0.0031347900000000, -0.0023479400000000, 0.0047191900000000 ] - [ -0.0010398400000000, -0.0001584800000000, 0.0006940000000000 ] - [ -0.0005927700000000, 0.0005195400000000, 0.0005616100000000 ] - [ -0.0000197500000000, 0.0000263800000000, 0.0002299700000000 ] - [ 0.0003542300000000, 0.0011316000000000, -0.0005720100000000 ] - [ -0.0002475600000000, 0.0003337100000000, -0.0001911500000000 ] - [ 0.0009434100000000, -0.0027478500000000, -0.0004390400000000 ] - [ -0.0000502900000000, -0.0000833200000000, -0.0003362500000000 ] - [ -0.0031130800000000, 0.0003954600000000, 0.0027832000000000 ] - [ 0.0009744600000000, -0.0007415600000000, 0.0018595600000000 ] - [ -0.0000146100000000, 0.0000367900000000, 0.0002792000000000 ] - [ 0.0006190400000000, 0.0005890700000000, 0.0005017300000000 ] - [ 0.0003263200000000, -0.0001544200000000, -0.0008182300000000 ] - [ -0.0003980200000000, -0.0003959400000000, -0.0007962100000000 ] - [ -0.0005862400000000, 0.0028459000000000, -0.0044256100000000 ] - [ 0.0000217300000000, 0.0006833100000000, -0.0005063400000000 ] - [ 0.0013480500000000, 0.0051608200000000, 0.0030714200000000 ] - [ -0.0004140300000000, 0.0005237800000000, 0.0012130000000000 ] - [ -0.0000879600000000, -0.0004313100000000, 0.0007587500000000 ] - [ 0.0000767100000000, -0.0003302200000000, 0.0003244200000000 ] - [ 0.0000068400000000, 0.0004786600000000, -0.0003649100000000 ] - [ -0.0000036400000000, 0.0003127900000000, -0.0003149200000000 ] - [ -0.0091938600000000, -0.0103859000000000, -0.0250675600000000 ] - [ -0.0005328200000000, -0.0004609300000000, -0.0013617100000000 ] - [ 0.0002875600000000, -0.0043658200000000, 0.0068205300000000 ] - [ 0.0003153100000000, -0.0005466300000000, 0.0016601500000000 ] - [ 0.0000488400000000, 0.0002527500000000, 0.0000400700000000 ] - [ -0.0000504100000000, 0.0001041300000000, -0.0000597900000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008673400000000, 0.0001096500000000, 0.0000368700000000 ] - [ 0.0008997400000000, 0.0001056000000000, 0.0000378500000000 ] - [ -0.0044450500000000, 0.0000729700000000, 0.0000272900000000 ] - [ 0.0009628500000000, 0.0001125000000000, 0.0000383400000000 ] - [ -0.0020162500000000, -0.0001104900000000, 0.0000422100000000 ] - [ 0.0012967400000000, -0.0001094800000000, 0.0000372400000000 ] - [ -0.0002282400000000, -0.0001103000000000, 0.0000379000000000 ] - [ 0.0002471000000000, -0.0001092400000000, 0.0000378500000000 ] - [ 0.0140518500000000, 0.0079738100000000, 0.0004194400000000 ] - [ 0.0142142300000000, -0.0078693000000000, -0.0003176100000000 ] - [ -0.0000095500000000, 0.0000537000000000, 0.0000173900000000 ] - [ -0.0000116600000000, 0.0001615400000000, 0.0000588200000000 ] - [ -0.0000091700000000, 0.0001157000000000, 0.0000629900000000 ] - [ -0.0000111900000000, -0.0003361000000000, 0.0000136400000000 ] - [ 0.0005083900000000, -0.0013063100000000, -0.0003331200000000 ] - [ 0.0005057100000000, 0.0010930900000000, 0.0004073800000000 ] - [ -0.0001853500000000, 0.0000439200000000, -0.0000413100000000 ] - [ 0.0000685700000000, 0.0000275900000000, -0.0001057700000000 ] - [ 0.0017297800000000, -0.0065325600000000, -0.0111013900000000 ] - [ 0.0024373600000000, 0.0014651100000000, 0.0008204500000000 ] - [ 0.0011644000000000, -0.0007600800000000, -0.0117083100000000 ] - [ 0.0028778700000000, -0.0002001500000000, 0.0013545200000000 ] - [ -0.0000634800000000, -0.0001180300000000, -0.0000739200000000 ] - [ 0.0001822200000000, 0.0000457200000000, -0.0000712700000000 ] - [ -0.0000680500000000, 0.0000264900000000, -0.0001056300000000 ] - [ 0.0001889300000000, 0.0000414300000000, -0.0000399400000000 ] - [ 0.0018199500000000, 0.0066366400000000, 0.0110378500000000 ] - [ 0.0025575300000000, -0.0013855500000000, -0.0009600700000000 ] - [ 0.0010674700000000, 0.0006717800000000, 0.0114888600000000 ] - [ 0.0027594200000000, 0.0001344800000000, -0.0015110400000000 ] - [ -0.0001795700000000, 0.0000425100000000, -0.0000709900000000 ] - [ 0.0000634800000000, -0.0001200900000000, -0.0000733200000000 ] - [ -0.1813254700000000, 0.0028606700000000, 0.0025442400000000 ] - [ 0.0057814000000000, 0.0000000100000000, 0.0000861600000000 ] - [ -0.0000903100000000, -0.0000083400000000, 0.0000846300000000 ] - [ 0.0000832500000000, -0.0000095400000000, 0.0000841500000000 ] - [ -0.0001572400000000, 0.0000062200000000, 0.0000849200000000 ] - [ 0.0001526500000000, 0.0000066700000000, 0.0000843200000000 ] - [ -0.0031851900000000, 0.0000091600000000, 0.0000822800000000 ] - [ 0.0016130500000000, 0.0000091400000000, 0.0000844300000000 ] - [ -0.0088391800000000, -0.0001645900000000, 0.0000587600000000 ] - [ 0.0053430300000000, -0.0002422300000000, -0.0000214000000000 ] - [ -0.0001657000000000, -0.0002436900000000, -0.0000117400000000 ] - [ 0.0002103700000000, -0.0002420300000000, -0.0000127900000000 ] - [ -0.0005223900000000, 0.0002396800000000, -0.0000136600000000 ] - [ 0.0006274000000000, 0.0002389900000000, -0.0000119800000000 ] - [ -0.0021181600000000, 0.0002432800000000, -0.0000193300000000 ] - [ 0.0012510400000000, 0.0002421800000000, -0.0000133500000000 ] - [ -0.0018568200000000, -0.0014477600000000, 0.0011704200000000 ] - [ 0.0020660700000000, 0.0020090400000000, -0.0020510000000000 ] - [ -0.0003178400000000, -0.0000764100000000, -0.0002845100000000 ] - [ 0.0001182500000000, -0.0000115700000000, -0.0000620800000000 ] - [ -0.0005435500000000, 0.0000025300000000, 0.0000691000000000 ] - [ 0.0005837400000000, -0.0002062700000000, -0.0002856300000000 ] - [ -0.0006668500000000, -0.0006711300000000, -0.0002237500000000 ] - [ 0.0008318700000000, 0.0006674900000000, 0.0000131500000000 ] - [ -0.0017280400000000, 0.0015195800000000, -0.0013125800000000 ] - [ 0.0021856000000000, -0.0019457400000000, 0.0019169300000000 ] - [ -0.0001907900000000, 0.0001396400000000, 0.0001285100000000 ] - [ 0.0002333500000000, 0.0000853600000000, -0.0000834600000000 ] - [ -0.0006721700000000, -0.0000668600000000, -0.0002119500000000 ] - [ 0.0004694500000000, 0.0001282900000000, 0.0001378400000000 ] - [ -0.0007941600000000, 0.0005994100000000, 0.0000860600000000 ] - [ 0.0007137700000000, -0.0007360700000000, -0.0001605100000000 ] - [ -0.0002852100000000, 0.0027516700000000, 0.0006260100000000 ] - [ -0.0002928200000000, -0.0027801300000000, -0.0004606100000000 ] - [ -0.0002826900000000, -0.0007340100000000, -0.0003629100000000 ] - [ -0.0002957500000000, 0.0007209700000000, 0.0005354200000000 ] - [ -0.0000850900000000, 0.0006707400000000, -0.0004967200000000 ] - [ -0.0000904300000000, -0.0006584400000000, 0.0006672200000000 ] - [ -0.0000291800000000, -0.0005467500000000, 0.0002224700000000 ] - [ -0.0000319800000000, 0.0005624000000000, -0.0000537000000000 ] - [ 0.0000020200000000, 0.0002730000000000, 0.0002883100000000 ] - [ -0.0000012600000000, -0.0007595500000000, -0.0003175200000000 ] - [ 0.0008735400000000, -0.0024253500000000, -0.0000624900000000 ] - [ 0.0008749300000000, 0.0019619600000000, 0.0000313800000000 ] - [ 0.0003436800000000, 0.0013082200000000, -0.0023956700000000 ] - [ 0.0003360700000000, -0.0008239300000000, 0.0023759000000000 ] - [ -0.0000157000000000, 0.0001814500000000, 0.0000429900000000 ] - [ -0.0000177300000000, 0.0002982500000000, -0.0000693100000000 ] - [ 0.0003512300000000, 0.0000245200000000, 0.0000671200000000 ] - [ -0.0001916700000000, 0.0002867400000000, 0.0000673300000000 ] - [ 0.0030525700000000, 0.0021592200000000, 0.0030017400000000 ] - [ -0.0019054600000000, -0.0002802900000000, -0.0004548000000000 ] - [ 0.0714258800000000, -0.0339159600000000, -0.0283201900000000 ] - [ -0.0073943400000000, 0.0021415700000000, -0.0039940500000000 ] - [ 0.0000609200000000, -0.0001323100000000, 0.0000402100000000 ] - [ -0.0002221800000000, -0.0001353500000000, 0.0000918900000000 ] - [ 0.0001907500000000, 0.0002646900000000, 0.0000705400000000 ] - [ -0.0003556700000000, 0.0000046600000000, 0.0000688600000000 ] - [ 0.0028944200000000, -0.0018730300000000, -0.0028476200000000 ] - [ -0.0020701800000000, 0.0005633500000000, 0.0005900900000000 ] - [ 0.0689330800000000, 0.0312217200000000, 0.0262330900000000 ] - [ -0.0072426700000000, -0.0024423700000000, 0.0041435500000000 ] - [ 0.0002194300000000, -0.0001503900000000, 0.0000973800000000 ] - [ -0.0000580800000000, -0.0001511600000000, 0.0000446900000000 ] - [ 0.0001315000000000, 0.0002388400000000, 0.0000441000000000 ] - [ -0.0001157700000000, 0.0002406700000000, 0.0000430500000000 ] - [ 0.0200180900000000, -0.0001310200000000, -0.0002524400000000 ] - [ -0.0031732600000000, 0.0002313100000000, 0.0000409600000000 ] - [ 0.0087670300000000, -0.0002329800000000, 0.0000400000000000 ] - [ -0.0028561500000000, -0.0002399100000000, 0.0000473800000000 ] - [ 0.0001517700000000, -0.0002351100000000, 0.0000430400000000 ] - [ -0.0001468400000000, -0.0002369000000000, 0.0000433100000000 ] - [ 0.0022926300000000, 0.0001074100000000, -0.0001429400000000 ] - [ -0.0027038100000000, 0.0001134000000000, -0.0001452300000000 ] - [ -0.0002307900000000, 0.0001103900000000, -0.0001248600000000 ] - [ -0.0003170300000000, 0.0001055800000000, -0.0001448700000000 ] - [ 0.0005589800000000, -0.0001222700000000, -0.0001647100000000 ] - [ -0.0008966000000000, -0.0001032000000000, -0.0001406800000000 ] - [ 0.0006854300000000, -0.0001066000000000, -0.0001477000000000 ] - [ -0.0007778200000000, -0.0001086600000000, -0.0001443000000000 ] - [ 0.0016241400000000, 0.0012931600000000, -0.0012066600000000 ] - [ -0.0014624600000000, -0.0005119900000000, 0.0015344700000000 ] - [ 0.0003378600000000, -0.0000175400000000, 0.0001830800000000 ] - [ -0.0001677400000000, 0.0003421900000000, 0.0000074900000000 ] - [ 0.0010086300000000, -0.0010402200000000, -0.0003813300000000 ] - [ -0.0011516100000000, 0.0008983200000000, 0.0004926900000000 ] - [ 0.0012031200000000, 0.0026207000000000, 0.0006723600000000 ] - [ -0.0014739000000000, -0.0014006600000000, -0.0005726700000000 ] - [ 0.0014507400000000, -0.0010072200000000, 0.0013447200000000 ] - [ -0.0016191500000000, 0.0007993600000000, -0.0014028400000000 ] - [ 0.0001724400000000, 0.0003085000000000, -0.0000411000000000 ] - [ -0.0003270800000000, -0.0000543100000000, 0.0001303100000000 ] - [ 0.0011796000000000, 0.0007513100000000, 0.0005248700000000 ] - [ -0.0009911500000000, -0.0011787300000000, -0.0003530700000000 ] - [ 0.0014063100000000, -0.0029284100000000, -0.0005543000000000 ] - [ -0.0013133000000000, 0.0011029400000000, 0.0007062000000000 ] - [ 0.0014959000000000, -0.0060756100000000, 0.0038366800000000 ] - [ 0.0015144900000000, 0.0065700800000000, -0.0037659700000000 ] - [ 0.0000959900000000, 0.0004666000000000, 0.0001593200000000 ] - [ 0.0001053300000000, 0.0000126500000000, -0.0000728600000000 ] - [ 0.0000481800000000, -0.0008196800000000, 0.0000644800000000 ] - [ 0.0000564300000000, 0.0003475200000000, 0.0000217700000000 ] - [ 0.0001115300000000, 0.0011615000000000, 0.0000638200000000 ] - [ 0.0001173600000000, -0.0016430600000000, 0.0000238200000000 ] - [ -0.0041285200000000, 0.0018759000000000, 0.0055897000000000 ] - [ -0.0041246400000000, -0.0016765000000000, -0.0059170500000000 ] - [ -0.0000010500000000, 0.0000808700000000, -0.0001365600000000 ] - [ 0.0000006200000000, 0.0001386000000000, -0.0001519600000000 ] - [ 0.0000002600000000, -0.0003096500000000, -0.0001882600000000 ] - [ 0.0000019200000000, 0.0000969200000000, -0.0001007000000000 ] - [ -0.0029251200000000, 0.0023136900000000, -0.0016561600000000 ] - [ -0.0029220600000000, -0.0025359600000000, 0.0013816400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0022019700000000, -0.0006641000000000 ] - [ 0.0000000000000000, 0.0009453400000000, -0.0000985900000000 ] - [ 0.0000000000000000, 0.0163066300000000, 0.0038210900000000 ] - [ 0.0000000000000000, -0.0007942700000000, 0.0002129200000000 ] - [ 0.0000000000000000, -0.0012351000000000, 0.0028929400000000 ] - [ 0.0000000000000000, -0.0006611000000000, 0.0001040800000000 ] - [ 0.0000000000000000, 0.0010822300000000, 0.0002505200000000 ] - [ 0.0000000000000000, 0.0005444900000000, 0.0001296600000000 ] - [ 0.0063306600000000, -0.0023174600000000, 0.0001719800000000 ] - [ -0.0063306600000000, -0.0023174600000000, 0.0001719800000000 ] - [ -0.0003172400000000, 0.0013921500000000, -0.0000790400000000 ] - [ 0.0003172400000000, 0.0013921500000000, -0.0000790400000000 ] - [ 0.0002355400000000, 0.0009464400000000, 0.0003143500000000 ] - [ -0.0002355400000000, 0.0009464400000000, 0.0003143500000000 ] - [ -0.0006846200000000, -0.0010848500000000, 0.0005843400000000 ] - [ 0.0006846200000000, -0.0010848500000000, 0.0005843400000000 ] - [ 0.0003780600000000, 0.0012275200000000, -0.0000065800000000 ] - [ 0.0001573100000000, 0.0009485200000000, 0.0001623300000000 ] - [ -0.0062345000000000, -0.0008880600000000, 0.0074961700000000 ] - [ 0.0005102900000000, -0.0016531300000000, -0.0010219800000000 ] - [ -0.0016345800000000, -0.0062618400000000, 0.0010520900000000 ] - [ -0.0000426500000000, -0.0016696500000000, 0.0010258600000000 ] - [ 0.0005463900000000, 0.0012139200000000, -0.0003044000000000 ] - [ 0.0002324000000000, 0.0008364200000000, -0.0003264500000000 ] - [ -0.0003780600000000, 0.0012275200000000, -0.0000065800000000 ] - [ -0.0001573100000000, 0.0009485200000000, 0.0001623300000000 ] - [ 0.0062345000000000, -0.0008880600000000, 0.0074961700000000 ] - [ -0.0005102900000000, -0.0016531300000000, -0.0010219800000000 ] - [ 0.0016345800000000, -0.0062618400000000, 0.0010520900000000 ] - [ 0.0000426500000000, -0.0016696500000000, 0.0010258600000000 ] - [ -0.0005463900000000, 0.0012139200000000, -0.0003044000000000 ] - [ -0.0002324000000000, 0.0008364200000000, -0.0003264500000000 ] - [ 0.0000000000000000, -0.2344448400000000, -0.1619222400000000 ] - [ 0.0000000000000000, -0.0023491700000000, -0.0000018600000000 ] - [ 0.0000000000000000, 0.0017259000000000, 0.0005766800000000 ] - [ 0.0000000000000000, 0.0009523200000000, 0.0002841500000000 ] - [ 0.0000000000000000, 0.0013129900000000, -0.0002724800000000 ] - [ 0.0000000000000000, 0.0008811200000000, -0.0001210800000000 ] - [ 0.0000000000000000, -0.0024692900000000, 0.0021981600000000 ] - [ 0.0000000000000000, -0.0011764100000000, 0.0004685300000000 ] - [ 0.0000000000000000, 0.0347143200000000, 0.0321486800000000 ] - [ 0.0000000000000000, -0.0003565600000000, 0.0008894400000000 ] - [ 0.0000000000000000, 0.0020010700000000, -0.0002841400000000 ] - [ 0.0000000000000000, 0.0004455700000000, 0.0001151200000000 ] - [ 0.0000000000000000, 0.0014813800000000, -0.0005427200000000 ] - [ 0.0000000000000000, 0.0009925800000000, -0.0002444400000000 ] - [ 0.0000000000000000, -0.0001451800000000, 0.0029242200000000 ] - [ 0.0000000000000000, -0.0003382300000000, 0.0001180100000000 ] - [ -0.0008600500000000, 0.0008065500000000, -0.0007484000000000 ] - [ 0.0003813600000000, 0.0004159700000000, -0.0005933800000000 ] - [ 0.0017486100000000, 0.0023891300000000, 0.0020340000000000 ] - [ -0.0005212100000000, 0.0003247100000000, 0.0001466000000000 ] - [ 0.0022427600000000, 0.0027286700000000, 0.0011177600000000 ] - [ -0.0002281500000000, 0.0003399400000000, 0.0000985400000000 ] - [ -0.0012507800000000, 0.0006381500000000, -0.0021379900000000 ] - [ 0.0006728500000000, 0.0002643800000000, -0.0003772100000000 ] - [ 0.0008600500000000, 0.0008065500000000, -0.0007484000000000 ] - [ -0.0003813600000000, 0.0004159700000000, -0.0005933800000000 ] - [ -0.0017486100000000, 0.0023891300000000, 0.0020340000000000 ] - [ 0.0005212100000000, 0.0003247100000000, 0.0001466000000000 ] - [ -0.0022427600000000, 0.0027286700000000, 0.0011177600000000 ] - [ 0.0002281500000000, 0.0003399400000000, 0.0000985400000000 ] - [ 0.0012507800000000, 0.0006381500000000, -0.0021379900000000 ] - [ -0.0006728500000000, 0.0002643800000000, -0.0003772100000000 ] - [ 0.0007235300000000, 0.0008600700000000, 0.0001966200000000 ] - [ -0.0007235300000000, 0.0008600700000000, 0.0001966200000000 ] - [ -0.0027755700000000, 0.0008547500000000, -0.0001826800000000 ] - [ 0.0027755700000000, 0.0008547500000000, -0.0001826800000000 ] - [ 0.0006635200000000, 0.0000633800000000, 0.0002284600000000 ] - [ -0.0006635200000000, 0.0000633800000000, 0.0002284600000000 ] - [ -0.0005567200000000, 0.0003115200000000, 0.0000135100000000 ] - [ 0.0005567200000000, 0.0003115200000000, 0.0000135100000000 ] - [ 0.0004030600000000, 0.0010867600000000, 0.0002446500000000 ] - [ -0.0004030600000000, 0.0010867600000000, 0.0002446500000000 ] - [ -0.0020647900000000, -0.0017414100000000, -0.0012423300000000 ] - [ 0.0020647900000000, -0.0017414100000000, -0.0012423300000000 ] - [ 0.0000074300000000, -0.0015292100000000, -0.0003353900000000 ] - [ -0.0000074300000000, -0.0015292100000000, -0.0003353900000000 ] - [ -0.0003989100000000, 0.0014555800000000, -0.0000562500000000 ] - [ 0.0003989100000000, 0.0014555800000000, -0.0000562500000000 ] - [ 0.0000240500000000, -0.0010988800000000, 0.0001046200000000 ] - [ 0.0002722400000000, -0.0006780900000000, -0.0000644900000000 ] - [ 0.0003407200000000, 0.0005748000000000, -0.0032448100000000 ] - [ -0.0007863900000000, 0.0010368200000000, 0.0002877800000000 ] - [ -0.0299129000000000, 0.0466197700000000, 0.0228926900000000 ] - [ -0.0011017100000000, 0.0013079900000000, -0.0021510900000000 ] - [ -0.0004407200000000, -0.0019433200000000, 0.0000369100000000 ] - [ 0.0002257000000000, -0.0010165900000000, 0.0003101100000000 ] - [ -0.0000240500000000, -0.0010988800000000, 0.0001046200000000 ] - [ -0.0002722400000000, -0.0006780900000000, -0.0000644900000000 ] - [ -0.0003407200000000, 0.0005748000000000, -0.0032448100000000 ] - [ 0.0007863900000000, 0.0010368200000000, 0.0002877800000000 ] - [ 0.0299129000000000, 0.0466197700000000, 0.0228926900000000 ] - [ 0.0011017100000000, 0.0013079900000000, -0.0021510900000000 ] - [ 0.0004407200000000, -0.0019433200000000, 0.0000369100000000 ] - [ -0.0002257000000000, -0.0010165900000000, 0.0003101100000000 ] - [ 0.0000000000000000, -0.0020459100000000, 0.0003666900000000 ] - [ 0.0000000000000000, -0.0011687000000000, 0.0001372600000000 ] - [ 0.0000000000000000, 0.1009606400000000, 0.0659717100000000 ] - [ 0.0000000000000000, 0.0028536400000000, 0.0008456700000000 ] - [ 0.0000000000000000, 0.0055480700000000, -0.0035482800000000 ] - [ 0.0000000000000000, 0.0012941500000000, -0.0005923400000000 ] - [ 0.0000000000000000, -0.0022500300000000, 0.0001551700000000 ] - [ 0.0000000000000000, -0.0014791600000000, 0.0000372800000000 ] - [ 0.0000000000000000, -0.0020976500000000, 0.0007895500000000 ] - [ 0.0000000000000000, -0.0008156100000000, -0.0000078300000000 ] - [ 0.0000000000000000, -0.0023808500000000, -0.0073076900000000 ] - [ 0.0000000000000000, 0.0003594700000000, -0.0004099800000000 ] - [ 0.0000000000000000, -0.0062590000000000, -0.0083565900000000 ] - [ 0.0000000000000000, -0.0003005400000000, -0.0006738500000000 ] - [ 0.0000000000000000, -0.0018166000000000, 0.0012422800000000 ] - [ 0.0000000000000000, -0.0008371900000000, -0.0000495800000000 ] - [ 0.0017064300000000, 0.0008552600000000, 0.0005755800000000 ] - [ -0.0001373300000000, 0.0006753200000000, 0.0003419200000000 ] - [ -0.0005098800000000, -0.0011443000000000, -0.0009121400000000 ] - [ 0.0004616000000000, -0.0004702900000000, -0.0000305600000000 ] - [ -0.0011495700000000, -0.0024177700000000, 0.0006550200000000 ] - [ 0.0004427700000000, -0.0010466800000000, -0.0000951100000000 ] - [ 0.0067468200000000, -0.0012825200000000, 0.0044986200000000 ] - [ -0.0015838700000000, 0.0002691700000000, 0.0003461700000000 ] - [ -0.0017064300000000, 0.0008552600000000, 0.0005755800000000 ] - [ 0.0001373300000000, 0.0006753200000000, 0.0003419200000000 ] - [ 0.0005098800000000, -0.0011443000000000, -0.0009121400000000 ] - [ -0.0004616000000000, -0.0004702900000000, -0.0000305600000000 ] - [ 0.0011495700000000, -0.0024177700000000, 0.0006550200000000 ] - [ -0.0004427700000000, -0.0010466800000000, -0.0000951100000000 ] - [ -0.0067468200000000, -0.0012825200000000, 0.0044986200000000 ] - [ 0.0015838700000000, 0.0002691700000000, 0.0003461700000000 ] - [ -0.0014823400000000, -0.0013025700000000, 0.0011599600000000 ] - [ 0.0014823400000000, -0.0013025700000000, 0.0011599600000000 ] - [ 0.0017337900000000, -0.0017884800000000, -0.0000688400000000 ] - [ -0.0017337900000000, -0.0017884800000000, -0.0000688400000000 ] - [ -0.0012782300000000, -0.0013464000000000, -0.0009268600000000 ] - [ 0.0012782300000000, -0.0013464000000000, -0.0009268600000000 ] - [ 0.0010401800000000, -0.0000216100000000, 0.0009739700000000 ] - [ -0.0010401800000000, -0.0000216100000000, 0.0009739700000000 ] - [ 0.0035159700000000, 0.0063690900000000, 0.0024796000000000 ] - [ -0.0035159700000000, 0.0063690900000000, 0.0024796000000000 ] - [ -0.0000667400000000, -0.0015583800000000, -0.0004191700000000 ] - [ 0.0000667400000000, -0.0015583800000000, -0.0004191700000000 ] - [ 0.0000761100000000, -0.0017958600000000, -0.0000586900000000 ] - [ -0.0000761100000000, -0.0017958600000000, -0.0000586900000000 ] - [ -0.0001543900000000, 0.0036533500000000, 0.0000426400000000 ] - [ 0.0001543900000000, 0.0036533500000000, 0.0000426400000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0019836000000000, 0.0007399500000000 ] - [ 0.0000000000000000, -0.0007198300000000, 0.0001706300000000 ] - [ 0.0000000000000000, -0.0158397100000000, -0.0037247600000000 ] - [ 0.0000000000000000, 0.0010056400000000, -0.0001397200000000 ] - [ 0.0000000000000000, 0.0010291800000000, -0.0028345000000000 ] - [ 0.0000000000000000, 0.0004439900000000, -0.0000296100000000 ] - [ 0.0000000000000000, -0.0012982400000000, -0.0001766900000000 ] - [ 0.0000000000000000, -0.0007631300000000, -0.0000568500000000 ] - [ -0.0063122400000000, 0.0025794200000000, -0.0001009100000000 ] - [ 0.0063122400000000, 0.0025794200000000, -0.0001009100000000 ] - [ 0.0003137500000000, -0.0011684700000000, 0.0001510300000000 ] - [ -0.0003137500000000, -0.0011684700000000, 0.0001510300000000 ] - [ -0.0002380600000000, -0.0011621800000000, -0.0002425500000000 ] - [ 0.0002380600000000, -0.0011621800000000, -0.0002425500000000 ] - [ 0.0006843900000000, 0.0008536000000000, -0.0005090100000000 ] - [ -0.0006843900000000, 0.0008536000000000, -0.0005090100000000 ] - [ -0.0005020700000000, -0.0011554700000000, -0.0001404700000000 ] - [ -0.0002788200000000, -0.0008746300000000, -0.0003104100000000 ] - [ 0.0060798400000000, 0.0009195300000000, -0.0075963200000000 ] - [ -0.0006335300000000, 0.0017147900000000, 0.0008693300000000 ] - [ 0.0016960200000000, 0.0061979000000000, -0.0010938500000000 ] - [ 0.0001747300000000, 0.0015929900000000, -0.0011698800000000 ] - [ -0.0004195100000000, -0.0012788000000000, 0.0001545200000000 ] - [ -0.0001093200000000, -0.0009039700000000, 0.0001772100000000 ] - [ 0.0005020700000000, -0.0011554700000000, -0.0001404700000000 ] - [ 0.0002788200000000, -0.0008746300000000, -0.0003104100000000 ] - [ -0.0060798400000000, 0.0009195300000000, -0.0075963200000000 ] - [ 0.0006335300000000, 0.0017147900000000, 0.0008693300000000 ] - [ -0.0016960200000000, 0.0061979000000000, -0.0010938500000000 ] - [ -0.0001747300000000, 0.0015929900000000, -0.0011698800000000 ] - [ 0.0004195100000000, -0.0012788000000000, 0.0001545200000000 ] - [ 0.0001093200000000, -0.0009039700000000, 0.0001772100000000 ] - [ 0.0000000000000000, 0.2315408600000000, 0.1599176100000000 ] - [ 0.0000000000000000, 0.0023252100000000, 0.0001758300000000 ] - [ 0.0000000000000000, -0.0017318600000000, -0.0003985500000000 ] - [ 0.0000000000000000, -0.0009605300000000, -0.0001090000000000 ] - [ 0.0000000000000000, -0.0012974000000000, 0.0004463500000000 ] - [ 0.0000000000000000, -0.0008650100000000, 0.0002931600000000 ] - [ 0.0000000000000000, 0.0024682200000000, -0.0020036300000000 ] - [ 0.0000000000000000, 0.0011822500000000, -0.0002882400000000 ] - [ 0.0000000000000000, -0.0357843900000000, -0.0327377400000000 ] - [ 0.0000000000000000, -0.0001297700000000, -0.0009023800000000 ] - [ 0.0000000000000000, -0.0024811500000000, 0.0002566600000000 ] - [ 0.0000000000000000, -0.0009396400000000, -0.0001379000000000 ] - [ 0.0000000000000000, -0.0009853800000000, 0.0005188900000000 ] - [ 0.0000000000000000, -0.0004907600000000, 0.0002195400000000 ] - [ 0.0000000000000000, 0.0006265100000000, -0.0029279700000000 ] - [ 0.0000000000000000, 0.0008233100000000, -0.0001385100000000 ] - [ 0.0007458800000000, -0.0007335300000000, 0.0006005100000000 ] - [ -0.0005026200000000, -0.0003369700000000, 0.0004371600000000 ] - [ -0.0018594200000000, -0.0023079300000000, -0.0021660700000000 ] - [ 0.0003935000000000, -0.0002564200000000, -0.0002933600000000 ] - [ -0.0021333400000000, -0.0028094400000000, -0.0012732300000000 ] - [ 0.0003555800000000, -0.0004034500000000, -0.0002457500000000 ] - [ 0.0013648300000000, -0.0007082400000000, 0.0019753100000000 ] - [ -0.0005466800000000, -0.0003356800000000, 0.0002257900000000 ] - [ -0.0007458800000000, -0.0007335300000000, 0.0006005100000000 ] - [ 0.0005026200000000, -0.0003369700000000, 0.0004371600000000 ] - [ 0.0018594200000000, -0.0023079300000000, -0.0021660700000000 ] - [ -0.0003935000000000, -0.0002564200000000, -0.0002933600000000 ] - [ 0.0021333400000000, -0.0028094400000000, -0.0012732300000000 ] - [ -0.0003555800000000, -0.0004034500000000, -0.0002457500000000 ] - [ -0.0013648300000000, -0.0007082400000000, 0.0019753100000000 ] - [ 0.0005466800000000, -0.0003356800000000, 0.0002257900000000 ] - [ -0.0007299600000000, -0.0008605600000000, -0.0000181400000000 ] - [ 0.0007299600000000, -0.0008605600000000, -0.0000181400000000 ] - [ 0.0027562600000000, -0.0008663100000000, 0.0003541500000000 ] - [ -0.0027562600000000, -0.0008663100000000, 0.0003541500000000 ] - [ -0.0006664100000000, -0.0000461900000000, -0.0000557400000000 ] - [ 0.0006664100000000, -0.0000461900000000, -0.0000557400000000 ] - [ 0.0005525300000000, -0.0003032900000000, 0.0001631000000000 ] - [ -0.0005525300000000, -0.0003032900000000, 0.0001631000000000 ] - [ -0.0004061400000000, -0.0015761700000000, -0.0002650000000000 ] - [ 0.0004061400000000, -0.0015761700000000, -0.0002650000000000 ] - [ 0.0020540600000000, 0.0012331500000000, 0.0012060300000000 ] - [ -0.0020540600000000, 0.0012331500000000, 0.0012060300000000 ] - [ -0.0000119100000000, 0.0020205400000000, 0.0003067000000000 ] - [ 0.0000119100000000, 0.0020205400000000, 0.0003067000000000 ] - [ 0.0003952200000000, -0.0009588200000000, 0.0000352700000000 ] - [ -0.0003952200000000, -0.0009588200000000, 0.0000352700000000 ] - [ 0.0001363600000000, 0.0013802900000000, 0.0000331100000000 ] - [ -0.0001147500000000, 0.0009580700000000, 0.0002028500000000 ] - [ -0.0001757400000000, -0.0002794700000000, 0.0033744000000000 ] - [ 0.0009447100000000, -0.0007477600000000, -0.0001513400000000 ] - [ 0.0312205700000000, -0.0473632100000000, -0.0236988300000000 ] - [ 0.0009270300000000, -0.0015770300000000, 0.0022750600000000 ] - [ 0.0002773600000000, 0.0016517700000000, 0.0001018100000000 ] - [ -0.0003821500000000, 0.0007297000000000, -0.0001704700000000 ] - [ -0.0001363600000000, 0.0013802900000000, 0.0000331100000000 ] - [ 0.0001147500000000, 0.0009580700000000, 0.0002028500000000 ] - [ 0.0001757400000000, -0.0002794700000000, 0.0033744000000000 ] - [ -0.0009447100000000, -0.0007477600000000, -0.0001513400000000 ] - [ -0.0312205700000000, -0.0473632100000000, -0.0236988300000000 ] - [ -0.0009270300000000, -0.0015770300000000, 0.0022750600000000 ] - [ -0.0002773600000000, 0.0016517700000000, 0.0001018100000000 ] - [ 0.0003821500000000, 0.0007297000000000, -0.0001704700000000 ] - [ 0.0000000000000000, 0.0025153700000000, -0.0002813000000000 ] - [ 0.0000000000000000, 0.0016353800000000, -0.0000487000000000 ] - [ 0.0000000000000000, -0.0964330600000000, -0.0615662300000000 ] - [ 0.0000000000000000, -0.0023639600000000, -0.0007558600000000 ] - [ 0.0000000000000000, -0.0060515000000000, 0.0035982400000000 ] - [ 0.0000000000000000, -0.0017653800000000, 0.0006699400000000 ] - [ 0.0000000000000000, 0.0017703700000000, -0.0000664300000000 ] - [ 0.0000000000000000, 0.0010019300000000, 0.0000501700000000 ] - [ 0.0000000000000000, 0.0023186600000000, -0.0010872400000000 ] - [ 0.0000000000000000, 0.0010245600000000, -0.0002836400000000 ] - [ 0.0000000000000000, 0.0025980600000000, 0.0069756000000000 ] - [ 0.0000000000000000, -0.0001325300000000, 0.0001170700000000 ] - [ 0.0000000000000000, 0.0060371200000000, 0.0080755300000000 ] - [ 0.0000000000000000, 0.0000684500000000, 0.0003776800000000 ] - [ 0.0000000000000000, 0.0015920200000000, -0.0015228000000000 ] - [ 0.0000000000000000, 0.0006183800000000, -0.0002413400000000 ] - [ -0.0015538100000000, -0.0005746800000000, -0.0004413700000000 ] - [ 0.0002996800000000, -0.0003925300000000, -0.0002000400000000 ] - [ 0.0006651400000000, 0.0014258600000000, 0.0010435000000000 ] - [ -0.0003003000000000, 0.0007555800000000, 0.0001677200000000 ] - [ 0.0009995200000000, 0.0021353300000000, -0.0005227700000000 ] - [ -0.0006045600000000, 0.0007547000000000, 0.0002316800000000 ] - [ -0.0068657000000000, 0.0009968900000000, -0.0043306600000000 ] - [ 0.0014167700000000, -0.0005468700000000, -0.0002047800000000 ] - [ 0.0015538100000000, -0.0005746800000000, -0.0004413700000000 ] - [ -0.0002996800000000, -0.0003925300000000, -0.0002000400000000 ] - [ -0.0006651400000000, 0.0014258600000000, 0.0010435000000000 ] - [ 0.0003003000000000, 0.0007555800000000, 0.0001677200000000 ] - [ -0.0009995200000000, 0.0021353300000000, -0.0005227700000000 ] - [ 0.0006045600000000, 0.0007547000000000, 0.0002316800000000 ] - [ 0.0068657000000000, 0.0009968900000000, -0.0043306600000000 ] - [ -0.0014167700000000, -0.0005468700000000, -0.0002047800000000 ] - [ 0.0015033300000000, 0.0017503800000000, -0.0010597100000000 ] - [ -0.0015033300000000, 0.0017503800000000, -0.0010597100000000 ] - [ -0.0017212900000000, 0.0022553300000000, 0.0001540000000000 ] - [ 0.0017212900000000, 0.0022553300000000, 0.0001540000000000 ] - [ 0.0012857400000000, 0.0008659100000000, 0.0010166000000000 ] - [ -0.0012857400000000, 0.0008659100000000, 0.0010166000000000 ] - [ -0.0010333400000000, -0.0004423300000000, -0.0008791200000000 ] - [ 0.0010333400000000, -0.0004423300000000, -0.0008791200000000 ] - [ -0.0035102400000000, -0.0061202500000000, -0.0027522300000000 ] - [ 0.0035102400000000, -0.0061202500000000, -0.0027522300000000 ] - [ 0.0000684300000000, 0.0017736700000000, 0.0001265800000000 ] - [ -0.0000684300000000, 0.0017736700000000, 0.0001265800000000 ] - [ -0.0000738400000000, 0.0015708700000000, -0.0002316400000000 ] - [ 0.0000738400000000, 0.0015708700000000, -0.0002316400000000 ] - [ 0.0001276500000000, -0.0038299500000000, -0.0003313700000000 ] - [ -0.0001276500000000, -0.0038299500000000, -0.0003313700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0008846500000000, -0.0006319800000000 ] - [ 0.0000000000000000, 0.0001393400000000, -0.0000329900000000 ] - [ 0.0000000000000000, 0.0023228000000000, -0.0034329500000000 ] - [ 0.0000000000000000, 0.0001138200000000, -0.0002115700000000 ] - [ 0.0000000000000000, 0.0002528500000000, 0.0035961600000000 ] - [ 0.0000000000000000, -0.0003114300000000, 0.0002487100000000 ] - [ 0.0000000000000000, 0.0002834800000000, 0.0001551400000000 ] - [ 0.0000000000000000, 0.0000921300000000, 0.0000878600000000 ] - [ -0.0018752200000000, -0.0016121000000000, -0.0039224400000000 ] - [ 0.0018752200000000, -0.0016121000000000, -0.0039224400000000 ] - [ -0.0000375100000000, 0.0004430600000000, -0.0000083500000000 ] - [ 0.0000375100000000, 0.0004430600000000, -0.0000083500000000 ] - [ 0.0001887500000000, 0.0002139500000000, 0.0002161600000000 ] - [ -0.0001887500000000, 0.0002139500000000, 0.0002161600000000 ] - [ 0.0000073300000000, -0.0007523500000000, 0.0022210400000000 ] - [ -0.0000073300000000, -0.0007523500000000, 0.0022210400000000 ] - [ 0.0001084000000000, 0.0003734900000000, -0.0000899300000000 ] - [ -0.0000631800000000, 0.0002270100000000, 0.0000306900000000 ] - [ -0.0103350300000000, 0.0077521500000000, 0.0124821000000000 ] - [ 0.0012613500000000, -0.0001341300000000, -0.0001338500000000 ] - [ -0.0111847800000000, -0.0010519600000000, 0.0136611500000000 ] - [ 0.0014694700000000, -0.0001083000000000, -0.0003209100000000 ] - [ 0.0001671400000000, 0.0003011900000000, -0.0001209800000000 ] - [ 0.0001362000000000, 0.0002086700000000, -0.0001426900000000 ] - [ -0.0001084000000000, 0.0003734900000000, -0.0000899300000000 ] - [ 0.0000631800000000, 0.0002270100000000, 0.0000306900000000 ] - [ 0.0103350300000000, 0.0077521500000000, 0.0124821000000000 ] - [ -0.0012613500000000, -0.0001341300000000, -0.0001338500000000 ] - [ 0.0111847800000000, -0.0010519600000000, 0.0136611500000000 ] - [ -0.0014694700000000, -0.0001083000000000, -0.0003209100000000 ] - [ -0.0001671400000000, 0.0003011900000000, -0.0001209800000000 ] - [ -0.0001362000000000, 0.0002086700000000, -0.0001426900000000 ] - [ 0.0000000000000000, -0.1617432900000000, -0.1858042800000000 ] - [ 0.0000000000000000, -0.0001032600000000, -0.0004163000000000 ] - [ 0.0000000000000000, 0.0004803500000000, 0.0002138700000000 ] - [ 0.0000000000000000, 0.0001890700000000, 0.0001296100000000 ] - [ 0.0000000000000000, 0.0003677900000000, 0.0000206500000000 ] - [ 0.0000000000000000, 0.0002165100000000, 0.0000587800000000 ] - [ 0.0000000000000000, -0.0020919100000000, 0.0045918800000000 ] - [ 0.0000000000000000, -0.0003728700000000, 0.0005978800000000 ] - [ 0.0000000000000000, 0.0267543900000000, 0.0128299000000000 ] - [ 0.0000000000000000, -0.0003563500000000, -0.0006539900000000 ] - [ 0.0000000000000000, 0.0002914600000000, -0.0000329400000000 ] - [ 0.0000000000000000, -0.0000289700000000, 0.0000109000000000 ] - [ 0.0000000000000000, 0.0004162000000000, -0.0000200800000000 ] - [ 0.0000000000000000, 0.0002823300000000, 0.0000182700000000 ] - [ 0.0000000000000000, 0.0016196700000000, 0.0012779000000000 ] - [ 0.0000000000000000, 0.0003971200000000, 0.0001741500000000 ] - [ -0.0002024700000000, -0.0006287200000000, 0.0003648800000000 ] - [ -0.0000544900000000, -0.0001168900000000, -0.0000135900000000 ] - [ 0.0002380300000000, 0.0005859300000000, 0.0000290600000000 ] - [ -0.0001117500000000, 0.0002078400000000, -0.0000125800000000 ] - [ 0.0016267000000000, 0.0017653200000000, 0.0006379100000000 ] - [ -0.0002545800000000, -0.0001057300000000, -0.0001283700000000 ] - [ -0.0002460600000000, -0.0000205100000000, -0.0004944700000000 ] - [ 0.0001279400000000, 0.0000296200000000, -0.0000518500000000 ] - [ 0.0002024700000000, -0.0006287200000000, 0.0003648800000000 ] - [ 0.0000544900000000, -0.0001168900000000, -0.0000135900000000 ] - [ -0.0002380300000000, 0.0005859300000000, 0.0000290600000000 ] - [ 0.0001117500000000, 0.0002078400000000, -0.0000125800000000 ] - [ -0.0016267000000000, 0.0017653200000000, 0.0006379100000000 ] - [ 0.0002545800000000, -0.0001057300000000, -0.0001283700000000 ] - [ 0.0002460600000000, -0.0000205100000000, -0.0004944700000000 ] - [ -0.0001279400000000, 0.0000296200000000, -0.0000518500000000 ] - [ 0.0004472900000000, -0.0002727400000000, -0.0001952000000000 ] - [ -0.0004472900000000, -0.0002727400000000, -0.0001952000000000 ] - [ -0.0005407700000000, 0.0001001900000000, -0.0001954500000000 ] - [ 0.0005407700000000, 0.0001001900000000, -0.0001954500000000 ] - [ 0.0005808300000000, -0.0001356200000000, 0.0006747700000000 ] - [ -0.0005808300000000, -0.0001356200000000, 0.0006747700000000 ] - [ -0.0001378200000000, 0.0000853500000000, 0.0000655300000000 ] - [ 0.0001378200000000, 0.0000853500000000, 0.0000655300000000 ] - [ 0.0002941400000000, 0.0001204200000000, -0.0000789400000000 ] - [ -0.0002941400000000, 0.0001204200000000, -0.0000789400000000 ] - [ 0.0004903800000000, -0.0016587800000000, -0.0006599100000000 ] - [ -0.0004903800000000, -0.0016587800000000, -0.0006599100000000 ] - [ -0.0004863600000000, -0.0012682400000000, 0.0009261600000000 ] - [ 0.0004863600000000, -0.0012682400000000, 0.0009261600000000 ] - [ -0.0000599700000000, 0.0005634400000000, -0.0000318100000000 ] - [ 0.0000599700000000, 0.0005634400000000, -0.0000318100000000 ] - [ 0.0000617300000000, -0.0001542100000000, 0.0000003800000000 ] - [ 0.0002264700000000, 0.0000174300000000, -0.0000422000000000 ] - [ -0.0008785000000000, -0.0014357100000000, -0.0063819100000000 ] - [ -0.0004508100000000, -0.0001441500000000, -0.0006940000000000 ] - [ -0.0265154500000000, 0.0248356600000000, 0.0392186500000000 ] - [ -0.0005922200000000, -0.0008586400000000, 0.0010447200000000 ] - [ -0.0001162400000000, -0.0005882200000000, 0.0000649000000000 ] - [ -0.0000525400000000, -0.0003792500000000, 0.0001354300000000 ] - [ -0.0000617300000000, -0.0001542100000000, 0.0000003800000000 ] - [ -0.0002264700000000, 0.0000174300000000, -0.0000422000000000 ] - [ 0.0008785000000000, -0.0014357100000000, -0.0063819100000000 ] - [ 0.0004508100000000, -0.0001441500000000, -0.0006940000000000 ] - [ 0.0265154500000000, 0.0248356600000000, 0.0392186500000000 ] - [ 0.0005922200000000, -0.0008586400000000, 0.0010447200000000 ] - [ 0.0001162400000000, -0.0005882200000000, 0.0000649000000000 ] - [ 0.0000525400000000, -0.0003792500000000, 0.0001354300000000 ] - [ 0.0000000000000000, -0.0004429200000000, 0.0001796800000000 ] - [ 0.0000000000000000, -0.0000049800000000, 0.0000128800000000 ] - [ 0.0000000000000000, 0.0665071900000000, 0.0678796800000000 ] - [ 0.0000000000000000, 0.0002183700000000, 0.0008132000000000 ] - [ 0.0000000000000000, 0.0002968200000000, -0.0094950500000000 ] - [ 0.0000000000000000, -0.0000362100000000, -0.0006986000000000 ] - [ 0.0000000000000000, -0.0008002300000000, 0.0000367400000000 ] - [ 0.0000000000000000, -0.0005845000000000, 0.0000345900000000 ] - [ 0.0000000000000000, 0.0006780200000000, 0.0003090000000000 ] - [ 0.0000000000000000, 0.0002608800000000, -0.0001606900000000 ] - [ 0.0000000000000000, -0.0017311100000000, -0.0003907500000000 ] - [ 0.0000000000000000, -0.0000679000000000, -0.0001764700000000 ] - [ 0.0000000000000000, -0.0040305700000000, -0.0057866800000000 ] - [ 0.0000000000000000, 0.0002627400000000, 0.0000441100000000 ] - [ 0.0000000000000000, -0.0004895200000000, 0.0000886400000000 ] - [ 0.0000000000000000, -0.0003233700000000, -0.0000940900000000 ] - [ 0.0009661900000000, 0.0009188700000000, -0.0020383400000000 ] - [ 0.0000637500000000, 0.0006697300000000, -0.0004047500000000 ] - [ -0.0001074000000000, -0.0002944100000000, -0.0001476700000000 ] - [ 0.0001349900000000, -0.0000725500000000, 0.0000069100000000 ] - [ -0.0009435100000000, -0.0012554300000000, 0.0008849300000000 ] - [ 0.0001639900000000, -0.0001658800000000, 0.0001800800000000 ] - [ 0.0010362300000000, 0.0007680100000000, 0.0015727400000000 ] - [ -0.0000105300000000, 0.0002034100000000, 0.0004381600000000 ] - [ -0.0009661900000000, 0.0009188700000000, -0.0020383400000000 ] - [ -0.0000637500000000, 0.0006697300000000, -0.0004047500000000 ] - [ 0.0001074000000000, -0.0002944100000000, -0.0001476700000000 ] - [ -0.0001349900000000, -0.0000725500000000, 0.0000069100000000 ] - [ 0.0009435100000000, -0.0012554300000000, 0.0008849300000000 ] - [ -0.0001639900000000, -0.0001658800000000, 0.0001800800000000 ] - [ -0.0010362300000000, 0.0007680100000000, 0.0015727400000000 ] - [ 0.0000105300000000, 0.0002034100000000, 0.0004381600000000 ] - [ -0.0000973900000000, 0.0009818200000000, 0.0001062300000000 ] - [ 0.0000973900000000, 0.0009818200000000, 0.0001062300000000 ] - [ 0.0003050900000000, -0.0003251500000000, 0.0000784200000000 ] - [ -0.0003050900000000, -0.0003251500000000, 0.0000784200000000 ] - [ -0.0010115400000000, -0.0006268000000000, -0.0004863200000000 ] - [ 0.0010115400000000, -0.0006268000000000, -0.0004863200000000 ] - [ 0.0001656500000000, -0.0003529000000000, 0.0001032500000000 ] - [ -0.0001656500000000, -0.0003529000000000, 0.0001032500000000 ] - [ 0.0065478500000000, 0.0041877300000000, 0.0002792400000000 ] - [ -0.0065478500000000, 0.0041877300000000, 0.0002792400000000 ] - [ -0.0000699900000000, -0.0003247500000000, -0.0002153400000000 ] - [ 0.0000699900000000, -0.0003247500000000, -0.0002153400000000 ] - [ -0.0000380100000000, -0.0005999700000000, -0.0001114800000000 ] - [ 0.0000380100000000, -0.0005999700000000, -0.0001114800000000 ] - [ -0.0052016800000000, 0.0049795500000000, -0.0009855100000000 ] - [ 0.0052016800000000, 0.0049795500000000, -0.0009855100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0006664800000000, 0.0007070700000000 ] - [ 0.0000000000000000, 0.0000815800000000, 0.0001068000000000 ] - [ 0.0000000000000000, -0.0021337500000000, 0.0034729300000000 ] - [ 0.0000000000000000, 0.0001035400000000, 0.0002839700000000 ] - [ 0.0000000000000000, -0.0004840000000000, -0.0035171800000000 ] - [ 0.0000000000000000, 0.0000898700000000, -0.0001735800000000 ] - [ 0.0000000000000000, -0.0004997200000000, -0.0000802500000000 ] - [ 0.0000000000000000, -0.0003085500000000, -0.0000135100000000 ] - [ 0.0019200900000000, 0.0018459000000000, 0.0039977600000000 ] - [ -0.0019200900000000, 0.0018459000000000, 0.0039977600000000 ] - [ 0.0000376500000000, -0.0002239700000000, 0.0000820500000000 ] - [ -0.0000376500000000, -0.0002239700000000, 0.0000820500000000 ] - [ -0.0001896700000000, -0.0004323000000000, -0.0001419400000000 ] - [ 0.0001896700000000, -0.0004323000000000, -0.0001419400000000 ] - [ -0.0000172300000000, 0.0005433400000000, -0.0021374300000000 ] - [ 0.0000172300000000, 0.0005433400000000, -0.0021374300000000 ] - [ -0.0002298300000000, -0.0003025300000000, -0.0000574100000000 ] - [ -0.0000575900000000, -0.0001548600000000, -0.0001780400000000 ] - [ 0.0100570600000000, -0.0075631200000000, -0.0124867100000000 ] - [ -0.0013726300000000, 0.0001974200000000, -0.0000234400000000 ] - [ 0.0114746100000000, 0.0009692200000000, -0.0139772500000000 ] - [ -0.0013574500000000, 0.0000303500000000, 0.0001860800000000 ] - [ -0.0000456600000000, -0.0003713500000000, -0.0000252700000000 ] - [ -0.0000144800000000, -0.0002786600000000, -0.0000033300000000 ] - [ 0.0002298300000000, -0.0003025300000000, -0.0000574100000000 ] - [ 0.0000575900000000, -0.0001548600000000, -0.0001780400000000 ] - [ -0.0100570600000000, -0.0075631200000000, -0.0124867100000000 ] - [ 0.0013726300000000, 0.0001974200000000, -0.0000234400000000 ] - [ -0.0114746100000000, 0.0009692200000000, -0.0139772500000000 ] - [ 0.0013574500000000, 0.0000303500000000, 0.0001860800000000 ] - [ 0.0000456600000000, -0.0003713500000000, -0.0000252700000000 ] - [ 0.0000144800000000, -0.0002786600000000, -0.0000033300000000 ] - [ 0.0000000000000000, 0.1600613800000000, 0.1847859800000000 ] - [ 0.0000000000000000, 0.0000767800000000, 0.0005908800000000 ] - [ 0.0000000000000000, -0.0004928400000000, -0.0000412800000000 ] - [ 0.0000000000000000, -0.0002013700000000, 0.0000420200000000 ] - [ 0.0000000000000000, -0.0003534000000000, 0.0001507400000000 ] - [ 0.0000000000000000, -0.0002000300000000, 0.0001102400000000 ] - [ 0.0000000000000000, 0.0021082500000000, -0.0044145900000000 ] - [ 0.0000000000000000, 0.0003819900000000, -0.0004240900000000 ] - [ 0.0000000000000000, -0.0275223500000000, -0.0128186800000000 ] - [ 0.0000000000000000, -0.0001304300000000, 0.0006416600000000 ] - [ 0.0000000000000000, -0.0007801200000000, 0.0000114500000000 ] - [ 0.0000000000000000, -0.0004605400000000, -0.0000335600000000 ] - [ 0.0000000000000000, 0.0000722400000000, -0.0000059700000000 ] - [ 0.0000000000000000, 0.0002115900000000, -0.0000441300000000 ] - [ 0.0000000000000000, -0.0011139100000000, -0.0013073600000000 ] - [ 0.0000000000000000, 0.0000922700000000, -0.0002017900000000 ] - [ 0.0000862400000000, 0.0006975400000000, -0.0005196800000000 ] - [ -0.0000656400000000, 0.0001917300000000, -0.0001429200000000 ] - [ -0.0003620800000000, -0.0005163300000000, -0.0001830500000000 ] - [ -0.0000089100000000, -0.0001353200000000, -0.0001351200000000 ] - [ -0.0015104000000000, -0.0018395500000000, -0.0007837700000000 ] - [ 0.0003769800000000, 0.0000359700000000, -0.0000154900000000 ] - [ 0.0003703200000000, -0.0000483700000000, 0.0003530500000000 ] - [ -0.0000051900000000, -0.0000976100000000, -0.0000926100000000 ] - [ -0.0000862400000000, 0.0006975400000000, -0.0005196800000000 ] - [ 0.0000656400000000, 0.0001917300000000, -0.0001429200000000 ] - [ 0.0003620800000000, -0.0005163300000000, -0.0001830500000000 ] - [ 0.0000089100000000, -0.0001353200000000, -0.0001351200000000 ] - [ 0.0015104000000000, -0.0018395500000000, -0.0007837700000000 ] - [ -0.0003769800000000, 0.0000359700000000, -0.0000154900000000 ] - [ -0.0003703200000000, -0.0000483700000000, 0.0003530500000000 ] - [ 0.0000051900000000, -0.0000976100000000, -0.0000926100000000 ] - [ -0.0004496000000000, 0.0002665800000000, 0.0003679200000000 ] - [ 0.0004496000000000, 0.0002665800000000, 0.0003679200000000 ] - [ 0.0005460500000000, -0.0001131200000000, 0.0003674800000000 ] - [ -0.0005460500000000, -0.0001131200000000, 0.0003674800000000 ] - [ -0.0005841500000000, 0.0001459100000000, -0.0005042700000000 ] - [ 0.0005841500000000, 0.0001459100000000, -0.0005042700000000 ] - [ 0.0001381600000000, -0.0000674200000000, 0.0001052800000000 ] - [ -0.0001381600000000, -0.0000674200000000, 0.0001052800000000 ] - [ -0.0002948900000000, -0.0006092800000000, 0.0000566000000000 ] - [ 0.0002948900000000, -0.0006092800000000, 0.0000566000000000 ] - [ -0.0004900100000000, 0.0011703400000000, 0.0006431900000000 ] - [ 0.0004900100000000, 0.0011703400000000, 0.0006431900000000 ] - [ 0.0004776200000000, 0.0017480600000000, -0.0009584800000000 ] - [ -0.0004776200000000, 0.0017480600000000, -0.0009584800000000 ] - [ 0.0000598700000000, -0.0000721900000000, 0.0000071100000000 ] - [ -0.0000598700000000, -0.0000721900000000, 0.0000071100000000 ] - [ 0.0001012700000000, 0.0004422900000000, 0.0001366600000000 ] - [ -0.0000646900000000, 0.0002691800000000, 0.0001798600000000 ] - [ 0.0010385000000000, 0.0017067000000000, 0.0064996300000000 ] - [ 0.0006033400000000, 0.0004336300000000, 0.0008327500000000 ] - [ 0.0274305700000000, -0.0258881500000000, -0.0392581700000000 ] - [ 0.0004202800000000, 0.0005845300000000, -0.0009361300000000 ] - [ -0.0000452500000000, 0.0003008500000000, 0.0000716900000000 ] - [ -0.0001099400000000, 0.0000898400000000, 0.0000007800000000 ] - [ -0.0001012700000000, 0.0004422900000000, 0.0001366600000000 ] - [ 0.0000646900000000, 0.0002691800000000, 0.0001798600000000 ] - [ -0.0010385000000000, 0.0017067000000000, 0.0064996300000000 ] - [ -0.0006033400000000, 0.0004336300000000, 0.0008327500000000 ] - [ -0.0274305700000000, -0.0258881500000000, -0.0392581700000000 ] - [ -0.0004202800000000, 0.0005845300000000, -0.0009361300000000 ] - [ 0.0000452500000000, 0.0003008500000000, 0.0000716900000000 ] - [ 0.0001099400000000, 0.0000898400000000, 0.0000007800000000 ] - [ 0.0000000000000000, 0.0009164100000000, -0.0000928500000000 ] - [ 0.0000000000000000, 0.0004762300000000, 0.0000743100000000 ] - [ 0.0000000000000000, -0.0627757900000000, -0.0661916700000000 ] - [ 0.0000000000000000, 0.0002648600000000, -0.0007148300000000 ] - [ 0.0000000000000000, -0.0007480600000000, 0.0096014200000000 ] - [ 0.0000000000000000, -0.0004308300000000, 0.0007814600000000 ] - [ 0.0000000000000000, 0.0003258100000000, 0.0000477000000000 ] - [ 0.0000000000000000, 0.0001080600000000, 0.0000504900000000 ] - [ 0.0000000000000000, -0.0004615400000000, -0.0005942000000000 ] - [ 0.0000000000000000, -0.0000494000000000, -0.0001259700000000 ] - [ 0.0000000000000000, 0.0019388000000000, 0.0001339400000000 ] - [ 0.0000000000000000, 0.0002815200000000, -0.0001082700000000 ] - [ 0.0000000000000000, 0.0038013800000000, 0.0054829400000000 ] - [ 0.0000000000000000, -0.0004825600000000, -0.0003390300000000 ] - [ 0.0000000000000000, 0.0002704400000000, -0.0003801300000000 ] - [ 0.0000000000000000, 0.0001045200000000, -0.0001944800000000 ] - [ -0.0008109800000000, -0.0006183800000000, 0.0021771800000000 ] - [ 0.0001042200000000, -0.0003764100000000, 0.0005475700000000 ] - [ 0.0002705100000000, 0.0005803600000000, 0.0002867600000000 ] - [ 0.0000272200000000, 0.0003584200000000, 0.0001311100000000 ] - [ 0.0007854300000000, 0.0009672600000000, -0.0007513400000000 ] - [ -0.0003264100000000, -0.0001253800000000, -0.0000457300000000 ] - [ -0.0012135100000000, -0.0010604400000000, -0.0014487600000000 ] - [ -0.0001513500000000, -0.0004919200000000, -0.0003036200000000 ] - [ 0.0008109800000000, -0.0006183800000000, 0.0021771800000000 ] - [ -0.0001042200000000, -0.0003764100000000, 0.0005475700000000 ] - [ -0.0002705100000000, 0.0005803600000000, 0.0002867600000000 ] - [ -0.0000272200000000, 0.0003584200000000, 0.0001311100000000 ] - [ -0.0007854300000000, 0.0009672600000000, -0.0007513400000000 ] - [ 0.0003264100000000, -0.0001253800000000, -0.0000457300000000 ] - [ 0.0012135100000000, -0.0010604400000000, -0.0014487600000000 ] - [ 0.0001513500000000, -0.0004919200000000, -0.0003036200000000 ] - [ 0.0001080800000000, -0.0005277300000000, -0.0000018700000000 ] - [ -0.0001080800000000, -0.0005277300000000, -0.0000018700000000 ] - [ -0.0003080000000000, 0.0007987100000000, 0.0000092600000000 ] - [ 0.0003080000000000, 0.0007987100000000, 0.0000092600000000 ] - [ 0.0010138300000000, 0.0001541100000000, 0.0005700200000000 ] - [ -0.0010138300000000, 0.0001541100000000, 0.0005700200000000 ] - [ -0.0001668300000000, -0.0001299300000000, -0.0000227700000000 ] - [ 0.0001668300000000, -0.0001299300000000, -0.0000227700000000 ] - [ -0.0065026600000000, -0.0039337800000000, -0.0005367500000000 ] - [ 0.0065026600000000, -0.0039337800000000, -0.0005367500000000 ] - [ 0.0000705000000000, 0.0005398200000000, -0.0000721800000000 ] - [ -0.0000705000000000, 0.0005398200000000, -0.0000721800000000 ] - [ 0.0000381000000000, 0.0003821900000000, -0.0001772100000000 ] - [ -0.0000381000000000, 0.0003821900000000, -0.0001772100000000 ] - [ 0.0052220500000000, -0.0052081100000000, 0.0006816600000000 ] - [ -0.0052220500000000, -0.0052081100000000, 0.0006816600000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018568000000000, 0.0001161500000000, 0.0000353000000000 ] - [ 0.0012416800000000, 0.0001072100000000, 0.0000382300000000 ] - [ -0.0006231200000000, 0.0001045000000000, 0.0000378400000000 ] - [ 0.0007237600000000, 0.0001108500000000, 0.0000381300000000 ] - [ -0.0069921400000000, -0.0001055500000000, 0.0000903100000000 ] - [ 0.0013408500000000, -0.0001100200000000, 0.0000372000000000 ] - [ -0.0002536200000000, -0.0001084700000000, 0.0000383300000000 ] - [ 0.0002501700000000, -0.0001084300000000, 0.0000382900000000 ] - [ 0.0061549000000000, -0.0047172800000000, -0.0052355200000000 ] - [ 0.0062200800000000, 0.0049840300000000, 0.0053829600000000 ] - [ -0.0000030200000000, 0.0001517200000000, -0.0000081300000000 ] - [ -0.0000037900000000, 0.0000671600000000, 0.0000843400000000 ] - [ 0.0005514100000000, 0.0006886100000000, 0.0007592400000000 ] - [ 0.0005494400000000, -0.0009063800000000, -0.0006834100000000 ] - [ 0.0005163200000000, -0.0011174600000000, 0.0006415200000000 ] - [ 0.0005150000000000, 0.0009015300000000, -0.0005673400000000 ] - [ -0.0003751400000000, 0.0000227400000000, 0.0001341900000000 ] - [ 0.0002545900000000, -0.0000176300000000, -0.0002799000000000 ] - [ -0.0015421800000000, -0.0009951700000000, -0.0006565600000000 ] - [ 0.0015953200000000, 0.0017882700000000, 0.0012117300000000 ] - [ 0.0044882500000000, 0.0136259300000000, -0.0072236000000000 ] - [ 0.0026725700000000, -0.0002317900000000, 0.0009778700000000 ] - [ -0.0002369200000000, -0.0003260700000000, -0.0000399000000000 ] - [ 0.0003683000000000, 0.0002356900000000, -0.0001039000000000 ] - [ -0.0002618500000000, 0.0000531600000000, -0.0002808200000000 ] - [ 0.0003731500000000, 0.0000899400000000, 0.0001359400000000 ] - [ -0.0014368900000000, 0.0010674500000000, 0.0005087300000000 ] - [ 0.0017115200000000, -0.0017079400000000, -0.0013498700000000 ] - [ 0.0043991400000000, -0.0135851800000000, 0.0070220900000000 ] - [ 0.0025565000000000, 0.0001625800000000, -0.0011293000000000 ] - [ -0.0003532900000000, 0.0002536700000000, -0.0001050200000000 ] - [ 0.0002507400000000, -0.0003084300000000, -0.0000407200000000 ] - [ -0.0088393900000000, -0.0000826400000000, 0.0000338700000000 ] - [ 0.0053434000000000, -0.0000049600000000, 0.0000845100000000 ] - [ -0.0001655400000000, -0.0000051900000000, 0.0000855400000000 ] - [ 0.0002105000000000, -0.0000089100000000, 0.0000837000000000 ] - [ -0.0005221300000000, 0.0000090900000000, 0.0000834300000000 ] - [ 0.0006276000000000, 0.0000087400000000, 0.0000835000000000 ] - [ -0.0021176900000000, 0.0000021300000000, 0.0000811100000000 ] - [ 0.0012510200000000, 0.0000085200000000, 0.0000845800000000 ] - [ -0.1329598600000000, -0.0026401300000000, -0.0011387100000000 ] - [ 0.0030099200000000, -0.0002393100000000, -0.0000163100000000 ] - [ -0.0002473100000000, -0.0002372100000000, -0.0000134100000000 ] - [ 0.0002345200000000, -0.0002395300000000, -0.0000138600000000 ] - [ -0.0007396100000000, 0.0002410600000000, -0.0000152800000000 ] - [ 0.0007559500000000, 0.0002387100000000, -0.0000132300000000 ] - [ -0.0007947500000000, 0.0002382400000000, -0.0000142200000000 ] - [ 0.0011076800000000, 0.0002395600000000, -0.0000139900000000 ] - [ -0.0017184800000000, -0.0007874600000000, 0.0014909400000000 ] - [ 0.0015636500000000, 0.0011314100000000, -0.0010594900000000 ] - [ -0.0002350600000000, 0.0000320100000000, -0.0000682800000000 ] - [ 0.0001206500000000, 0.0000393200000000, -0.0000743800000000 ] - [ 0.0027444300000000, 0.0100630700000000, 0.0048294500000000 ] - [ 0.0015434400000000, -0.0001129400000000, -0.0002126400000000 ] - [ -0.0004183300000000, -0.0004626400000000, -0.0001232000000000 ] - [ 0.0005522400000000, 0.0003646600000000, -0.0000140700000000 ] - [ -0.0015813500000000, 0.0008651000000000, -0.0016147600000000 ] - [ 0.0016793500000000, -0.0010621800000000, 0.0009196600000000 ] - [ -0.0001172200000000, 0.0000405300000000, -0.0000774900000000 ] - [ 0.0002361100000000, 0.0000354400000000, -0.0000700000000000 ] - [ 0.0025928400000000, -0.0102054600000000, -0.0049993100000000 ] - [ 0.0014296500000000, 0.0000356100000000, 0.0000653100000000 ] - [ -0.0005367800000000, 0.0003911300000000, -0.0000210000000000 ] - [ 0.0004354500000000, -0.0004358400000000, -0.0001320600000000 ] - [ 0.0008731900000000, 0.0020446900000000, -0.0004042900000000 ] - [ 0.0008757700000000, -0.0020743300000000, 0.0005759300000000 ] - [ 0.0000016800000000, -0.0004127200000000, -0.0002106200000000 ] - [ -0.0000010500000000, 0.0003981700000000, 0.0003799100000000 ] - [ 0.0003467300000000, 0.0000174300000000, 0.0005653100000000 ] - [ 0.0003333300000000, -0.0000015700000000, -0.0003991900000000 ] - [ -0.0000160800000000, -0.0003887700000000, 0.0001444600000000 ] - [ -0.0000165700000000, 0.0004058700000000, 0.0000240400000000 ] - [ 0.0006252500000000, 0.0009298900000000, -0.0002085300000000 ] - [ 0.0006216300000000, -0.0014105900000000, 0.0001788300000000 ] - [ 0.0006238900000000, -0.0019849700000000, -0.0004898800000000 ] - [ 0.0006228200000000, 0.0015112800000000, 0.0004629000000000 ] - [ -0.0004682300000000, 0.0005773800000000, -0.0020030100000000 ] - [ -0.0004830900000000, -0.0001035400000000, 0.0019872000000000 ] - [ -0.0000112200000000, 0.0002858500000000, 0.0000322700000000 ] - [ -0.0000117500000000, 0.0001940400000000, -0.0000597900000000 ] - [ 0.0008806400000000, -0.0001667900000000, -0.0003278100000000 ] - [ -0.0007291300000000, 0.0002432000000000, 0.0002649800000000 ] - [ 0.0013468800000000, 0.0005075800000000, 0.0000296300000000 ] - [ -0.0012450500000000, -0.0001114200000000, -0.0003581500000000 ] - [ 0.0490112900000000, 0.0216646200000000, 0.0084510100000000 ] - [ -0.0062293700000000, 0.0002227300000000, -0.0028489300000000 ] - [ 0.0001726300000000, -0.0000491200000000, -0.0000317400000000 ] - [ -0.0003327900000000, -0.0002471000000000, 0.0001557200000000 ] - [ 0.0007226500000000, 0.0004502700000000, 0.0004685300000000 ] - [ -0.0008927500000000, 0.0000447400000000, -0.0001283600000000 ] - [ 0.0011895600000000, -0.0002175500000000, 0.0001118600000000 ] - [ -0.0014076500000000, 0.0003959000000000, 0.0004939100000000 ] - [ 0.0473136100000000, -0.0198193800000000, -0.0074276800000000 ] - [ -0.0060824100000000, -0.0005132100000000, 0.0029923000000000 ] - [ 0.0003314600000000, -0.0002386300000000, 0.0001696000000000 ] - [ -0.0001712200000000, -0.0000398000000000, -0.0000171200000000 ] - [ 0.0000698500000000, 0.0002347900000000, 0.0000449000000000 ] - [ -0.0003615100000000, 0.0002395100000000, 0.0000432200000000 ] - [ 0.0016528100000000, 0.0002529900000000, 0.0000578000000000 ] - [ -0.0027079200000000, 0.0002340500000000, 0.0000430500000000 ] - [ 0.0115937700000000, -0.0001946000000000, 0.0000311300000000 ] - [ -0.0024700200000000, -0.0002374900000000, 0.0000468300000000 ] - [ 0.0004329000000000, -0.0002385600000000, 0.0000438400000000 ] - [ -0.0004204800000000, -0.0002385400000000, 0.0000436800000000 ] - [ 0.0022649200000000, 0.0001053100000000, -0.0001463200000000 ] - [ -0.0020364300000000, 0.0001101600000000, -0.0001460100000000 ] - [ 0.0002554200000000, 0.0001085000000000, -0.0001434200000000 ] - [ -0.0002782700000000, 0.0001067300000000, -0.0001454900000000 ] - [ 0.0239547700000000, 0.0000702300000000, 0.0001010000000000 ] - [ -0.0017209300000000, -0.0001057300000000, -0.0001428000000000 ] - [ 0.0005569000000000, -0.0001088300000000, -0.0001455000000000 ] - [ -0.0005251300000000, -0.0001088900000000, -0.0001451400000000 ] - [ 0.0017219600000000, 0.0001675600000000, 0.0002058600000000 ] - [ -0.0015037000000000, -0.0000673300000000, 0.0007944000000000 ] - [ 0.0003433000000000, 0.0000602300000000, 0.0000957400000000 ] - [ -0.0001818900000000, 0.0002283300000000, 0.0000470800000000 ] - [ 0.0007089200000000, -0.0045336300000000, 0.0030172800000000 ] - [ -0.0019642700000000, 0.0008403900000000, 0.0001446500000000 ] - [ 0.0007715500000000, 0.0007856200000000, 0.0005582600000000 ] - [ -0.0009907000000000, -0.0009067300000000, -0.0002739100000000 ] - [ 0.0015020100000000, 0.0001121900000000, -0.0000731300000000 ] - [ -0.0016589400000000, 0.0003554900000000, -0.0006589300000000 ] - [ 0.0001816000000000, 0.0002260500000000, 0.0000433000000000 ] - [ -0.0003418800000000, 0.0000574800000000, 0.0000912400000000 ] - [ 0.0008892800000000, 0.0042573300000000, -0.0028731700000000 ] - [ -0.0018018000000000, -0.0011205500000000, -0.0000026700000000 ] - [ 0.0009382500000000, -0.0010740000000000, -0.0004239400000000 ] - [ -0.0008311000000000, 0.0006169700000000, 0.0004125300000000 ] - [ -0.0009634200000000, -0.0038395900000000, 0.0037498700000000 ] - [ -0.0009618400000000, 0.0043320700000000, -0.0036901100000000 ] - [ -0.0000009600000000, 0.0003493600000000, 0.0001453200000000 ] - [ 0.0000008300000000, 0.0001260400000000, -0.0000577100000000 ] - [ -0.0031437800000000, -0.0010197900000000, -0.0019906700000000 ] - [ -0.0031328800000000, 0.0005481200000000, 0.0020806000000000 ] - [ 0.0000182100000000, 0.0006717000000000, 0.0002014100000000 ] - [ 0.0000189700000000, -0.0011503000000000, -0.0001129100000000 ] - [ 0.0016955000000000, 0.0032579500000000, 0.0042382400000000 ] - [ 0.0017102100000000, -0.0030483100000000, -0.0045435500000000 ] - [ 0.0000402500000000, -0.0000163000000000, -0.0001879700000000 ] - [ 0.0000429300000000, 0.0002312800000000, -0.0001032000000000 ] - [ -0.0001313400000000, -0.0009985900000000, -0.0001959100000000 ] - [ -0.0001309000000000, 0.0007821300000000, -0.0000933200000000 ] - [ -0.0040704700000000, 0.0028204600000000, -0.0011446000000000 ] - [ -0.0040690600000000, -0.0030407200000000, 0.0008577200000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0049184100000000, -0.0038144800000000 ] - [ 0.0000000000000000, -0.0000984400000000, -0.0002692400000000 ] - [ 0.0000000000000000, 0.0034799500000000, 0.0004909000000000 ] - [ 0.0000000000000000, 0.0006728400000000, 0.0001369700000000 ] - [ 0.0000000000000000, -0.0057965200000000, 0.0019249000000000 ] - [ 0.0000000000000000, -0.0016237600000000, -0.0001832800000000 ] - [ 0.0000000000000000, 0.0011960000000000, 0.0001757800000000 ] - [ 0.0000000000000000, 0.0009390100000000, 0.0001299700000000 ] - [ -0.0025833000000000, -0.0034024300000000, 0.0010036700000000 ] - [ 0.0025833000000000, -0.0034024300000000, 0.0010036700000000 ] - [ 0.0001411000000000, 0.0013751000000000, -0.0001003300000000 ] - [ -0.0001411000000000, 0.0013751000000000, -0.0001003300000000 ] - [ 0.0011509600000000, 0.0009255500000000, 0.0010965600000000 ] - [ -0.0011509600000000, 0.0009255500000000, 0.0010965600000000 ] - [ -0.0009429400000000, 0.0010186500000000, -0.0004844800000000 ] - [ 0.0009429400000000, 0.0010186500000000, -0.0004844800000000 ] - [ 0.0008270800000000, 0.0014495900000000, -0.0005278100000000 ] - [ -0.0002941400000000, 0.0006167600000000, 0.0003087700000000 ] - [ -0.0019830200000000, 0.0005676700000000, 0.0020547600000000 ] - [ 0.0003117300000000, -0.0002058500000000, -0.0001384200000000 ] - [ 0.0129864400000000, 0.0101811500000000, -0.0086639000000000 ] - [ -0.0016472900000000, -0.0008896800000000, -0.0002610100000000 ] - [ 0.0002707600000000, 0.0011721400000000, -0.0001376200000000 ] - [ 0.0005076300000000, 0.0009728800000000, -0.0002242000000000 ] - [ -0.0008270800000000, 0.0014495900000000, -0.0005278100000000 ] - [ 0.0002941400000000, 0.0006167600000000, 0.0003087700000000 ] - [ 0.0019830200000000, 0.0005676700000000, 0.0020547600000000 ] - [ -0.0003117300000000, -0.0002058500000000, -0.0001384200000000 ] - [ -0.0129864400000000, 0.0101811500000000, -0.0086639000000000 ] - [ 0.0016472900000000, -0.0008896800000000, -0.0002610100000000 ] - [ -0.0002707600000000, 0.0011721400000000, -0.0001376200000000 ] - [ -0.0005076300000000, 0.0009728800000000, -0.0002242000000000 ] - [ 0.0000000000000000, 0.0355186100000000, 0.0274841600000000 ] - [ 0.0000000000000000, -0.0001211500000000, -0.0000215800000000 ] - [ 0.0000000000000000, 0.0022336800000000, 0.0006227600000000 ] - [ 0.0000000000000000, 0.0006874600000000, 0.0003027000000000 ] - [ 0.0000000000000000, 0.0012376200000000, -0.0000847800000000 ] - [ 0.0000000000000000, 0.0007467800000000, 0.0000513700000000 ] - [ 0.0000000000000000, -0.0003858000000000, -0.0012784300000000 ] - [ 0.0000000000000000, -0.0005776700000000, -0.0000640700000000 ] - [ 0.0000000000000000, -0.2054747900000000, -0.1002155600000000 ] - [ 0.0000000000000000, -0.0020906100000000, -0.0008194100000000 ] - [ 0.0000000000000000, 0.0014296700000000, 0.0003352000000000 ] - [ 0.0000000000000000, 0.0008500800000000, 0.0002425500000000 ] - [ 0.0000000000000000, 0.0001352700000000, -0.0008088100000000 ] - [ 0.0000000000000000, -0.0001937900000000, 0.0001566900000000 ] - [ 0.0000000000000000, 0.0012901200000000, 0.0002377900000000 ] - [ 0.0000000000000000, 0.0007939800000000, -0.0002590900000000 ] - [ -0.0010922100000000, -0.0019108700000000, -0.0007586500000000 ] - [ -0.0001303100000000, -0.0014089300000000, 0.0000685400000000 ] - [ 0.0004877200000000, 0.0013575600000000, 0.0004068600000000 ] - [ 0.0000968200000000, 0.0009321600000000, 0.0000740900000000 ] - [ 0.0108149100000000, 0.0106243800000000, 0.0078575500000000 ] - [ -0.0016071800000000, -0.0010365900000000, 0.0001464400000000 ] - [ 0.0001473900000000, 0.0011350900000000, -0.0005904500000000 ] - [ 0.0005576500000000, 0.0009617500000000, -0.0002385100000000 ] - [ 0.0010922100000000, -0.0019108700000000, -0.0007586500000000 ] - [ 0.0001303100000000, -0.0014089300000000, 0.0000685400000000 ] - [ -0.0004877200000000, 0.0013575600000000, 0.0004068600000000 ] - [ -0.0000968200000000, 0.0009321600000000, 0.0000740900000000 ] - [ -0.0108149100000000, 0.0106243800000000, 0.0078575500000000 ] - [ 0.0016071800000000, -0.0010365900000000, 0.0001464400000000 ] - [ -0.0001473900000000, 0.0011350900000000, -0.0005904500000000 ] - [ -0.0005576500000000, 0.0009617500000000, -0.0002385100000000 ] - [ 0.0021878600000000, -0.0014870300000000, -0.0013217100000000 ] - [ -0.0021878600000000, -0.0014870300000000, -0.0013217100000000 ] - [ -0.0005177000000000, 0.0013261500000000, 0.0004525900000000 ] - [ 0.0005177000000000, 0.0013261500000000, 0.0004525900000000 ] - [ 0.0010689500000000, -0.0017636800000000, 0.0015899200000000 ] - [ -0.0010689500000000, -0.0017636800000000, 0.0015899200000000 ] - [ -0.0000587200000000, 0.0012110900000000, -0.0002293100000000 ] - [ 0.0000587200000000, 0.0012110900000000, -0.0002293100000000 ] - [ 0.0017426300000000, 0.0012049000000000, -0.0002804200000000 ] - [ -0.0017426300000000, 0.0012049000000000, -0.0002804200000000 ] - [ -0.0011722200000000, 0.0012058100000000, 0.0004656200000000 ] - [ 0.0011722200000000, 0.0012058100000000, 0.0004656200000000 ] - [ 0.0003434100000000, -0.0016679500000000, 0.0010529000000000 ] - [ -0.0003434100000000, -0.0016679500000000, 0.0010529000000000 ] - [ 0.0000457100000000, 0.0015766900000000, -0.0002975100000000 ] - [ -0.0000457100000000, 0.0015766900000000, -0.0002975100000000 ] - [ 0.0000534600000000, -0.0006913700000000, -0.0000815100000000 ] - [ 0.0009384100000000, 0.0000323200000000, -0.0003727600000000 ] - [ 0.0000905000000000, -0.0005864000000000, -0.0002289100000000 ] - [ -0.0007370700000000, 0.0003527700000000, 0.0003450600000000 ] - [ 0.0206010000000000, 0.0500792600000000, 0.0128895300000000 ] - [ 0.0009012400000000, 0.0009212600000000, 0.0003581000000000 ] - [ 0.0001832000000000, -0.0017793100000000, -0.0000380100000000 ] - [ -0.0002152900000000, -0.0011634500000000, 0.0001770200000000 ] - [ -0.0000534600000000, -0.0006913700000000, -0.0000815100000000 ] - [ -0.0009384100000000, 0.0000323200000000, -0.0003727600000000 ] - [ -0.0000905000000000, -0.0005864000000000, -0.0002289100000000 ] - [ 0.0007370700000000, 0.0003527700000000, 0.0003450600000000 ] - [ -0.0206010000000000, 0.0500792600000000, 0.0128895300000000 ] - [ -0.0009012400000000, 0.0009212600000000, 0.0003581000000000 ] - [ -0.0001832000000000, -0.0017793100000000, -0.0000380100000000 ] - [ 0.0002152900000000, -0.0011634500000000, 0.0001770200000000 ] - [ 0.0000000000000000, -0.0029849700000000, 0.0013118200000000 ] - [ 0.0000000000000000, -0.0004047800000000, -0.0000657200000000 ] - [ 0.0000000000000000, -0.0069118300000000, -0.0062896000000000 ] - [ 0.0000000000000000, 0.0000144900000000, 0.0001095500000000 ] - [ 0.0000000000000000, 0.0013716200000000, 0.0148257100000000 ] - [ 0.0000000000000000, 0.0015574900000000, 0.0012234400000000 ] - [ 0.0000000000000000, -0.0022672700000000, -0.0001445600000000 ] - [ 0.0000000000000000, -0.0017225900000000, -0.0001341200000000 ] - [ 0.0000000000000000, 0.0023008800000000, 0.0037832400000000 ] - [ 0.0000000000000000, 0.0014915600000000, 0.0003126900000000 ] - [ 0.0000000000000000, -0.0018563000000000, -0.0013726900000000 ] - [ 0.0000000000000000, -0.0010663500000000, -0.0003067000000000 ] - [ 0.0000000000000000, 0.0456006100000000, 0.0338003200000000 ] - [ 0.0000000000000000, 0.0026208000000000, -0.0001175700000000 ] - [ 0.0000000000000000, -0.0020169900000000, 0.0002100000000000 ] - [ 0.0000000000000000, -0.0016174700000000, -0.0000093900000000 ] - [ 0.0009046400000000, 0.0019799800000000, -0.0005388500000000 ] - [ -0.0004357900000000, 0.0017478300000000, -0.0003880800000000 ] - [ 0.0000771400000000, -0.0011595800000000, -0.0000773700000000 ] - [ 0.0001548000000000, -0.0009605500000000, 0.0000961100000000 ] - [ -0.0050566800000000, -0.0052167100000000, 0.0038657200000000 ] - [ 0.0014191300000000, 0.0001145900000000, 0.0002880600000000 ] - [ 0.0010318700000000, -0.0019819300000000, 0.0005138100000000 ] - [ -0.0007028500000000, -0.0011674900000000, -0.0000582600000000 ] - [ -0.0009046400000000, 0.0019799800000000, -0.0005388500000000 ] - [ 0.0004357900000000, 0.0017478300000000, -0.0003880800000000 ] - [ -0.0000771400000000, -0.0011595800000000, -0.0000773700000000 ] - [ -0.0001548000000000, -0.0009605500000000, 0.0000961100000000 ] - [ 0.0050566800000000, -0.0052167100000000, 0.0038657200000000 ] - [ -0.0014191300000000, 0.0001145900000000, 0.0002880600000000 ] - [ -0.0010318700000000, -0.0019819300000000, 0.0005138100000000 ] - [ 0.0007028500000000, -0.0011674900000000, -0.0000582600000000 ] - [ -0.0017076900000000, 0.0046533000000000, 0.0003853000000000 ] - [ 0.0017076900000000, 0.0046533000000000, 0.0003853000000000 ] - [ 0.0003079400000000, -0.0016294400000000, 0.0000995500000000 ] - [ -0.0003079400000000, -0.0016294400000000, 0.0000995500000000 ] - [ -0.0055188200000000, 0.0001961800000000, -0.0037321000000000 ] - [ 0.0055188200000000, 0.0001961800000000, -0.0037321000000000 ] - [ 0.0001720500000000, -0.0018972000000000, 0.0000712400000000 ] - [ -0.0001720500000000, -0.0018972000000000, 0.0000712400000000 ] - [ 0.0016579300000000, 0.0013961600000000, -0.0014376100000000 ] - [ -0.0016579300000000, 0.0013961600000000, -0.0014376100000000 ] - [ -0.0005470200000000, -0.0015697000000000, -0.0003294600000000 ] - [ 0.0005470200000000, -0.0015697000000000, -0.0003294600000000 ] - [ -0.0004125500000000, -0.0021089800000000, -0.0002466900000000 ] - [ 0.0004125500000000, -0.0021089800000000, -0.0002466900000000 ] - [ 0.0046581500000000, -0.0025415000000000, 0.0003114500000000 ] - [ -0.0046581500000000, -0.0025415000000000, 0.0003114500000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0047371800000000, 0.0039222000000000 ] - [ 0.0000000000000000, 0.0003209100000000, 0.0003425000000000 ] - [ 0.0000000000000000, -0.0032509900000000, -0.0004189800000000 ] - [ 0.0000000000000000, -0.0004598100000000, -0.0000642900000000 ] - [ 0.0000000000000000, 0.0056023800000000, -0.0017774900000000 ] - [ 0.0000000000000000, 0.0014088400000000, 0.0002537100000000 ] - [ 0.0000000000000000, -0.0014165000000000, -0.0001037700000000 ] - [ 0.0000000000000000, -0.0011596900000000, -0.0000584100000000 ] - [ 0.0026028000000000, 0.0035905700000000, -0.0009408900000000 ] - [ -0.0026028000000000, 0.0035905700000000, -0.0009408900000000 ] - [ -0.0001428100000000, -0.0011586500000000, 0.0001724000000000 ] - [ 0.0001428100000000, -0.0011586500000000, 0.0001724000000000 ] - [ -0.0011567000000000, -0.0011471700000000, -0.0010316500000000 ] - [ 0.0011567000000000, -0.0011471700000000, -0.0010316500000000 ] - [ 0.0009402900000000, -0.0012376500000000, 0.0005539600000000 ] - [ -0.0009402900000000, -0.0012376500000000, 0.0005539600000000 ] - [ -0.0009560600000000, -0.0013845700000000, 0.0003823800000000 ] - [ 0.0001701200000000, -0.0005479600000000, -0.0004590600000000 ] - [ 0.0018409600000000, -0.0005012000000000, -0.0021917700000000 ] - [ -0.0004391500000000, 0.0002631500000000, -0.0000202100000000 ] - [ -0.0127073200000000, -0.0101592500000000, 0.0084216400000000 ] - [ 0.0017691500000000, 0.0008171500000000, 0.0001191800000000 ] - [ -0.0001443900000000, -0.0012419900000000, -0.0000119800000000 ] - [ -0.0003834700000000, -0.0010430900000000, 0.0000755100000000 ] - [ 0.0009560600000000, -0.0013845700000000, 0.0003823800000000 ] - [ -0.0001701200000000, -0.0005479600000000, -0.0004590600000000 ] - [ -0.0018409600000000, -0.0005012000000000, -0.0021917700000000 ] - [ 0.0004391500000000, 0.0002631500000000, -0.0000202100000000 ] - [ 0.0127073200000000, -0.0101592500000000, 0.0084216400000000 ] - [ -0.0017691500000000, 0.0008171500000000, 0.0001191800000000 ] - [ 0.0001443900000000, -0.0012419900000000, -0.0000119800000000 ] - [ 0.0003834700000000, -0.0010430900000000, 0.0000755100000000 ] - [ 0.0000000000000000, -0.0349805300000000, -0.0267962700000000 ] - [ 0.0000000000000000, 0.0001032100000000, 0.0002063300000000 ] - [ 0.0000000000000000, -0.0022499400000000, -0.0004455200000000 ] - [ 0.0000000000000000, -0.0006994400000000, -0.0001268900000000 ] - [ 0.0000000000000000, -0.0012267200000000, 0.0002609600000000 ] - [ 0.0000000000000000, -0.0007345100000000, 0.0001236100000000 ] - [ 0.0000000000000000, 0.0003887900000000, 0.0014560600000000 ] - [ 0.0000000000000000, 0.0005861100000000, 0.0002422300000000 ] - [ 0.0000000000000000, 0.2031774400000000, 0.1008985100000000 ] - [ 0.0000000000000000, 0.0016022200000000, 0.0008042200000000 ] - [ 0.0000000000000000, -0.0019264700000000, -0.0003584700000000 ] - [ 0.0000000000000000, -0.0013515300000000, -0.0002649900000000 ] - [ 0.0000000000000000, 0.0003715200000000, 0.0007887100000000 ] - [ 0.0000000000000000, 0.0006980100000000, -0.0001807200000000 ] - [ 0.0000000000000000, -0.0007968900000000, -0.0002567800000000 ] - [ 0.0000000000000000, -0.0003031800000000, 0.0002354000000000 ] - [ 0.0009578100000000, 0.0019974400000000, 0.0006181300000000 ] - [ 0.0000087400000000, 0.0014854100000000, -0.0002182500000000 ] - [ -0.0006121900000000, -0.0012902000000000, -0.0005548400000000 ] - [ -0.0002240100000000, -0.0008664800000000, -0.0002232300000000 ] - [ -0.0108234400000000, -0.0108205200000000, -0.0081217200000000 ] - [ 0.0017414200000000, 0.0009747400000000, -0.0002960700000000 ] - [ -0.0000233600000000, -0.0012052500000000, 0.0004401700000000 ] - [ -0.0004309800000000, -0.0010315800000000, 0.0000897700000000 ] - [ -0.0009578100000000, 0.0019974400000000, 0.0006181300000000 ] - [ -0.0000087400000000, 0.0014854100000000, -0.0002182500000000 ] - [ 0.0006121900000000, -0.0012902000000000, -0.0005548400000000 ] - [ 0.0002240100000000, -0.0008664800000000, -0.0002232300000000 ] - [ 0.0108234400000000, -0.0108205200000000, -0.0081217200000000 ] - [ -0.0017414200000000, 0.0009747400000000, -0.0002960700000000 ] - [ 0.0000233600000000, -0.0012052500000000, 0.0004401700000000 ] - [ 0.0004309800000000, -0.0010315800000000, 0.0000897700000000 ] - [ -0.0021976300000000, 0.0014863100000000, 0.0015096300000000 ] - [ 0.0021976300000000, 0.0014863100000000, 0.0015096300000000 ] - [ 0.0005149300000000, -0.0013399400000000, -0.0002762300000000 ] - [ -0.0005149300000000, -0.0013399400000000, -0.0002762300000000 ] - [ -0.0010645600000000, 0.0017881700000000, -0.0014242500000000 ] - [ 0.0010645600000000, 0.0017881700000000, -0.0014242500000000 ] - [ 0.0000576900000000, -0.0012022600000000, 0.0004075300000000 ] - [ -0.0000576900000000, -0.0012022600000000, 0.0004075300000000 ] - [ -0.0017510200000000, -0.0017068700000000, 0.0002618700000000 ] - [ 0.0017510200000000, -0.0017068700000000, 0.0002618700000000 ] - [ 0.0011688500000000, -0.0017064900000000, -0.0004873300000000 ] - [ -0.0011688500000000, -0.0017064900000000, -0.0004873300000000 ] - [ -0.0003383700000000, 0.0021649600000000, -0.0010817300000000 ] - [ 0.0003383700000000, 0.0021649600000000, -0.0010817300000000 ] - [ -0.0000472800000000, -0.0010814600000000, 0.0002769500000000 ] - [ 0.0000472800000000, -0.0010814600000000, 0.0002769500000000 ] - [ 0.0001042900000000, 0.0009746400000000, 0.0002211900000000 ] - [ -0.0007823800000000, 0.0002504300000000, 0.0005119400000000 ] - [ 0.0000680000000000, 0.0008751000000000, 0.0003645200000000 ] - [ 0.0008938200000000, -0.0000622900000000, -0.0002026000000000 ] - [ -0.0188982200000000, -0.0490283500000000, -0.0120210400000000 ] - [ -0.0010718400000000, -0.0012102400000000, -0.0002441800000000 ] - [ -0.0003442900000000, 0.0014970200000000, 0.0001761800000000 ] - [ 0.0000574300000000, 0.0008795900000000, -0.0000392100000000 ] - [ -0.0001042900000000, 0.0009746400000000, 0.0002211900000000 ] - [ 0.0007823800000000, 0.0002504300000000, 0.0005119400000000 ] - [ -0.0000680000000000, 0.0008751000000000, 0.0003645200000000 ] - [ -0.0008938200000000, -0.0000622900000000, -0.0002026000000000 ] - [ 0.0188982200000000, -0.0490283500000000, -0.0120210400000000 ] - [ 0.0010718400000000, -0.0012102400000000, -0.0002441800000000 ] - [ 0.0003442900000000, 0.0014970200000000, 0.0001761800000000 ] - [ -0.0000574300000000, 0.0008795900000000, -0.0000392100000000 ] - [ 0.0000000000000000, 0.0034638100000000, -0.0012292800000000 ] - [ 0.0000000000000000, 0.0008765200000000, 0.0001531100000000 ] - [ 0.0000000000000000, 0.0073852200000000, 0.0063748400000000 ] - [ 0.0000000000000000, 0.0004728900000000, -0.0000203800000000 ] - [ 0.0000000000000000, -0.0017881900000000, -0.0146907300000000 ] - [ 0.0000000000000000, -0.0020304300000000, -0.0011384500000000 ] - [ 0.0000000000000000, 0.0017974900000000, 0.0002319000000000 ] - [ 0.0000000000000000, 0.0012509800000000, 0.0002206300000000 ] - [ 0.0000000000000000, -0.0021188800000000, -0.0040929400000000 ] - [ 0.0000000000000000, -0.0012827600000000, -0.0006050000000000 ] - [ 0.0000000000000000, 0.0020780000000000, 0.0010793800000000 ] - [ 0.0000000000000000, 0.0012918300000000, 0.0000176900000000 ] - [ 0.0000000000000000, -0.0471951700000000, -0.0364976400000000 ] - [ 0.0000000000000000, -0.0028538800000000, -0.0001721400000000 ] - [ 0.0000000000000000, 0.0017993900000000, -0.0004989800000000 ] - [ 0.0000000000000000, 0.0014007100000000, -0.0002813300000000 ] - [ -0.0007087600000000, -0.0017042600000000, 0.0006791500000000 ] - [ 0.0005927000000000, -0.0014682000000000, 0.0005306100000000 ] - [ 0.0000815400000000, 0.0014473000000000, 0.0002144300000000 ] - [ 0.0000051400000000, 0.0012487500000000, 0.0000421200000000 ] - [ 0.0049356500000000, 0.0049690000000000, -0.0037508000000000 ] - [ -0.0015844100000000, -0.0004044900000000, -0.0001538300000000 ] - [ -0.0011857900000000, 0.0016965700000000, -0.0003742300000000 ] - [ 0.0005406900000000, 0.0008860000000000, 0.0001947400000000 ] - [ 0.0007087600000000, -0.0017042600000000, 0.0006791500000000 ] - [ -0.0005927000000000, -0.0014682000000000, 0.0005306100000000 ] - [ -0.0000815400000000, 0.0014473000000000, 0.0002144300000000 ] - [ -0.0000051400000000, 0.0012487500000000, 0.0000421200000000 ] - [ -0.0049356500000000, 0.0049690000000000, -0.0037508000000000 ] - [ 0.0015844100000000, -0.0004044900000000, -0.0001538300000000 ] - [ 0.0011857900000000, 0.0016965700000000, -0.0003742300000000 ] - [ -0.0005406900000000, 0.0008860000000000, 0.0001947400000000 ] - [ 0.0016989200000000, -0.0042086600000000, -0.0002994200000000 ] - [ -0.0016989200000000, -0.0042086600000000, -0.0002994200000000 ] - [ -0.0003060700000000, 0.0021064500000000, -0.0000136300000000 ] - [ 0.0003060700000000, 0.0021064500000000, -0.0000136300000000 ] - [ 0.0055395200000000, -0.0006790600000000, 0.0038369000000000 ] - [ -0.0055395200000000, -0.0006790600000000, 0.0038369000000000 ] - [ -0.0001707800000000, 0.0014269400000000, 0.0000155100000000 ] - [ 0.0001707800000000, 0.0014269400000000, 0.0000155100000000 ] - [ -0.0016398500000000, -0.0011560400000000, 0.0011649300000000 ] - [ 0.0016398500000000, -0.0011560400000000, 0.0011649300000000 ] - [ 0.0005493300000000, 0.0017923800000000, 0.0000395200000000 ] - [ -0.0005493300000000, 0.0017923800000000, 0.0000395200000000 ] - [ 0.0004154800000000, 0.0018941900000000, -0.0000419700000000 ] - [ -0.0004154800000000, 0.0018941900000000, -0.0000419700000000 ] - [ -0.0046589300000000, 0.0023251000000000, -0.0006069900000000 ] - [ 0.0046589300000000, 0.0023251000000000, -0.0006069900000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0021010200000000, 0.0000779500000000 ] - [ 0.0000000000000000, -0.0001475900000000, -0.0000920400000000 ] - [ 0.0000000000000000, 0.0024618800000000, 0.0003209200000000 ] - [ 0.0000000000000000, 0.0005270300000000, 0.0000069600000000 ] - [ 0.0000000000000000, 0.0004158200000000, 0.0204459400000000 ] - [ 0.0000000000000000, -0.0005699400000000, -0.0001104600000000 ] - [ 0.0000000000000000, 0.0001827000000000, 0.0000730700000000 ] - [ 0.0000000000000000, 0.0001268200000000, 0.0000755400000000 ] - [ -0.0052343300000000, 0.0015219900000000, 0.0007494500000000 ] - [ 0.0052343300000000, 0.0015219900000000, 0.0007494500000000 ] - [ -0.0000713200000000, 0.0003907600000000, -0.0000146100000000 ] - [ 0.0000713200000000, 0.0003907600000000, -0.0000146100000000 ] - [ 0.0004826000000000, 0.0005865400000000, 0.0004063700000000 ] - [ -0.0004826000000000, 0.0005865400000000, 0.0004063700000000 ] - [ 0.0005046900000000, -0.0005423000000000, 0.0005341600000000 ] - [ -0.0005046900000000, -0.0005423000000000, 0.0005341600000000 ] - [ -0.0001236600000000, 0.0002248500000000, 0.0004496800000000 ] - [ -0.0001111300000000, 0.0001936100000000, 0.0001983500000000 ] - [ -0.0008167200000000, 0.0007217200000000, 0.0025892500000000 ] - [ 0.0001607600000000, 0.0007103000000000, 0.0010959200000000 ] - [ -0.0067698100000000, -0.0087842800000000, -0.0020342700000000 ] - [ 0.0005133800000000, 0.0001928700000000, -0.0012507600000000 ] - [ 0.0001906800000000, 0.0003301900000000, -0.0002942100000000 ] - [ 0.0001763900000000, 0.0002688700000000, -0.0002337200000000 ] - [ 0.0001236600000000, 0.0002248500000000, 0.0004496800000000 ] - [ 0.0001111300000000, 0.0001936100000000, 0.0001983500000000 ] - [ 0.0008167200000000, 0.0007217200000000, 0.0025892500000000 ] - [ -0.0001607600000000, 0.0007103000000000, 0.0010959200000000 ] - [ 0.0067698100000000, -0.0087842800000000, -0.0020342700000000 ] - [ -0.0005133800000000, 0.0001928700000000, -0.0012507600000000 ] - [ -0.0001906800000000, 0.0003301900000000, -0.0002942100000000 ] - [ -0.0001763900000000, 0.0002688700000000, -0.0002337200000000 ] - [ 0.0000000000000000, 0.0325718800000000, 0.0128834200000000 ] - [ 0.0000000000000000, 0.0008902400000000, -0.0005569300000000 ] - [ 0.0000000000000000, -0.0002776000000000, 0.0000672300000000 ] - [ 0.0000000000000000, 0.0001188200000000, 0.0001100700000000 ] - [ 0.0000000000000000, 0.0005341200000000, 0.0000829100000000 ] - [ 0.0000000000000000, 0.0002373100000000, 0.0001192200000000 ] - [ 0.0000000000000000, -0.0029136100000000, 0.0013860700000000 ] - [ 0.0000000000000000, -0.0001220500000000, 0.0002782500000000 ] - [ 0.0000000000000000, -0.0994861000000000, -0.1438081500000000 ] - [ 0.0000000000000000, -0.0010553400000000, -0.0013540600000000 ] - [ 0.0000000000000000, 0.0000987600000000, -0.0001631700000000 ] - [ 0.0000000000000000, 0.0000032100000000, -0.0000394000000000 ] - [ 0.0000000000000000, 0.0010404300000000, 0.0008366200000000 ] - [ 0.0000000000000000, 0.0000811000000000, 0.0002422100000000 ] - [ 0.0000000000000000, 0.0000005600000000, 0.0009770000000000 ] - [ 0.0000000000000000, 0.0004932600000000, 0.0002948200000000 ] - [ -0.0017102500000000, 0.0006179100000000, 0.0049416800000000 ] - [ -0.0000808200000000, -0.0005159400000000, 0.0009622500000000 ] - [ 0.0001831000000000, 0.0004381800000000, 0.0003057600000000 ] - [ -0.0000278600000000, 0.0002541000000000, 0.0000753000000000 ] - [ 0.0043384000000000, 0.0062497100000000, -0.0009881900000000 ] - [ -0.0007018600000000, -0.0002631600000000, -0.0005794900000000 ] - [ -0.0000584000000000, 0.0001088200000000, -0.0005022100000000 ] - [ 0.0000943200000000, 0.0001074900000000, -0.0003000000000000 ] - [ 0.0017102500000000, 0.0006179100000000, 0.0049416800000000 ] - [ 0.0000808200000000, -0.0005159400000000, 0.0009622500000000 ] - [ -0.0001831000000000, 0.0004381800000000, 0.0003057600000000 ] - [ 0.0000278600000000, 0.0002541000000000, 0.0000753000000000 ] - [ -0.0043384000000000, 0.0062497100000000, -0.0009881900000000 ] - [ 0.0007018600000000, -0.0002631600000000, -0.0005794900000000 ] - [ 0.0000584000000000, 0.0001088200000000, -0.0005022100000000 ] - [ -0.0000943200000000, 0.0001074900000000, -0.0003000000000000 ] - [ 0.0000431700000000, -0.0012282600000000, -0.0005640900000000 ] - [ -0.0000431700000000, -0.0012282600000000, -0.0005640900000000 ] - [ -0.0003031500000000, 0.0002474100000000, 0.0000203000000000 ] - [ 0.0003031500000000, 0.0002474100000000, 0.0000203000000000 ] - [ 0.0023781900000000, 0.0003260900000000, 0.0010318200000000 ] - [ -0.0023781900000000, 0.0003260900000000, 0.0010318200000000 ] - [ -0.0000569900000000, 0.0000497500000000, 0.0000700400000000 ] - [ 0.0000569900000000, 0.0000497500000000, 0.0000700400000000 ] - [ 0.0004746400000000, 0.0002260600000000, -0.0007772300000000 ] - [ -0.0004746400000000, 0.0002260600000000, -0.0007772300000000 ] - [ 0.0001948700000000, -0.0005224100000000, -0.0007791400000000 ] - [ -0.0001948700000000, -0.0005224100000000, -0.0007791400000000 ] - [ 0.0019859200000000, -0.0008134000000000, 0.0023539500000000 ] - [ -0.0019859200000000, -0.0008134000000000, 0.0023539500000000 ] - [ -0.0000471100000000, 0.0005338700000000, 0.0000384800000000 ] - [ 0.0000471100000000, 0.0005338700000000, 0.0000384800000000 ] - [ -0.0000544800000000, -0.0005830600000000, -0.0004464300000000 ] - [ 0.0004350800000000, 0.0000583400000000, -0.0002961500000000 ] - [ -0.0007215300000000, 0.0007876400000000, -0.0018086300000000 ] - [ 0.0002501800000000, -0.0001345600000000, -0.0006684600000000 ] - [ 0.0047566500000000, 0.0097069700000000, 0.0261437400000000 ] - [ 0.0010492300000000, -0.0000506300000000, 0.0031938300000000 ] - [ -0.0002851100000000, -0.0004073400000000, 0.0002889500000000 ] - [ -0.0000795300000000, -0.0004107300000000, 0.0002099200000000 ] - [ 0.0000544800000000, -0.0005830600000000, -0.0004464300000000 ] - [ -0.0004350800000000, 0.0000583400000000, -0.0002961500000000 ] - [ 0.0007215300000000, 0.0007876400000000, -0.0018086300000000 ] - [ -0.0002501800000000, -0.0001345600000000, -0.0006684600000000 ] - [ -0.0047566500000000, 0.0097069700000000, 0.0261437400000000 ] - [ -0.0010492300000000, -0.0000506300000000, 0.0031938300000000 ] - [ 0.0002851100000000, -0.0004073400000000, 0.0002889500000000 ] - [ 0.0000795300000000, -0.0004107300000000, 0.0002099200000000 ] - [ 0.0000000000000000, 0.0003049200000000, -0.0009466400000000 ] - [ 0.0000000000000000, 0.0001957900000000, -0.0001327900000000 ] - [ 0.0000000000000000, -0.0049700500000000, -0.0059200400000000 ] - [ 0.0000000000000000, -0.0009956900000000, -0.0005077000000000 ] - [ 0.0000000000000000, 0.0134109700000000, -0.0042658800000000 ] - [ 0.0000000000000000, 0.0002164700000000, 0.0006230800000000 ] - [ 0.0000000000000000, -0.0008584700000000, 0.0001760400000000 ] - [ 0.0000000000000000, -0.0006664600000000, 0.0000851500000000 ] - [ 0.0000000000000000, 0.0014124500000000, -0.0045479300000000 ] - [ 0.0000000000000000, 0.0006938700000000, -0.0003556700000000 ] - [ 0.0000000000000000, -0.0003776300000000, -0.0013092800000000 ] - [ 0.0000000000000000, -0.0001869400000000, -0.0004129600000000 ] - [ 0.0000000000000000, 0.0368175000000000, 0.0681240700000000 ] - [ 0.0000000000000000, 0.0009694000000000, 0.0007144500000000 ] - [ 0.0000000000000000, -0.0004123900000000, 0.0001497200000000 ] - [ 0.0000000000000000, -0.0003826700000000, -0.0000356900000000 ] - [ 0.0080211600000000, -0.0012946600000000, -0.0039967400000000 ] - [ -0.0010784000000000, 0.0005488900000000, -0.0010453600000000 ] - [ 0.0000056000000000, -0.0001242600000000, -0.0001408600000000 ] - [ 0.0000753300000000, -0.0000701700000000, -0.0000422900000000 ] - [ 0.0003089600000000, -0.0000397000000000, 0.0041135500000000 ] - [ 0.0000133300000000, 0.0002542100000000, 0.0008576400000000 ] - [ 0.0008050900000000, -0.0005067000000000, 0.0009484900000000 ] - [ -0.0000584600000000, -0.0003655400000000, 0.0003496200000000 ] - [ -0.0080211600000000, -0.0012946600000000, -0.0039967400000000 ] - [ 0.0010784000000000, 0.0005488900000000, -0.0010453600000000 ] - [ -0.0000056000000000, -0.0001242600000000, -0.0001408600000000 ] - [ -0.0000753300000000, -0.0000701700000000, -0.0000422900000000 ] - [ -0.0003089600000000, -0.0000397000000000, 0.0041135500000000 ] - [ -0.0000133300000000, 0.0002542100000000, 0.0008576400000000 ] - [ -0.0008050900000000, -0.0005067000000000, 0.0009484900000000 ] - [ 0.0000584600000000, -0.0003655400000000, 0.0003496200000000 ] - [ 0.0007618500000000, 0.0033058000000000, -0.0028440700000000 ] - [ -0.0007618500000000, 0.0033058000000000, -0.0028440700000000 ] - [ 0.0001713100000000, -0.0002532700000000, -0.0000314700000000 ] - [ -0.0001713100000000, -0.0002532700000000, -0.0000314700000000 ] - [ -0.0028321200000000, -0.0012881000000000, -0.0007321100000000 ] - [ 0.0028321200000000, -0.0012881000000000, -0.0007321100000000 ] - [ 0.0000958900000000, -0.0001810200000000, 0.0004046900000000 ] - [ -0.0000958900000000, -0.0001810200000000, 0.0004046900000000 ] - [ 0.0000656700000000, 0.0000287300000000, -0.0039853100000000 ] - [ -0.0000656700000000, 0.0000287300000000, -0.0039853100000000 ] - [ 0.0000533000000000, -0.0002055900000000, -0.0002925200000000 ] - [ -0.0000533000000000, -0.0002055900000000, -0.0002925200000000 ] - [ -0.0000897200000000, -0.0007656600000000, 0.0001435300000000 ] - [ 0.0000897200000000, -0.0007656600000000, 0.0001435300000000 ] - [ -0.0025303200000000, 0.0012181800000000, 0.0003756300000000 ] - [ 0.0025303200000000, 0.0012181800000000, 0.0003756300000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0023081200000000, -0.0000089500000000 ] - [ 0.0000000000000000, 0.0003664000000000, 0.0001643800000000 ] - [ 0.0000000000000000, -0.0022421700000000, -0.0002501100000000 ] - [ 0.0000000000000000, -0.0003106100000000, 0.0000650100000000 ] - [ 0.0000000000000000, -0.0006231400000000, -0.0207146200000000 ] - [ 0.0000000000000000, 0.0003562600000000, 0.0001861700000000 ] - [ 0.0000000000000000, -0.0004047700000000, -0.0000003100000000 ] - [ 0.0000000000000000, -0.0003487000000000, -0.0000032900000000 ] - [ 0.0052190500000000, -0.0012958000000000, -0.0007034200000000 ] - [ -0.0052190500000000, -0.0012958000000000, -0.0007034200000000 ] - [ 0.0000703300000000, -0.0001751300000000, 0.0000873700000000 ] - [ -0.0000703300000000, -0.0001751300000000, 0.0000873700000000 ] - [ -0.0004845200000000, -0.0008088400000000, -0.0003331400000000 ] - [ 0.0004845200000000, -0.0008088400000000, -0.0003331400000000 ] - [ -0.0005019600000000, 0.0003187800000000, -0.0004573300000000 ] - [ 0.0005019600000000, 0.0003187800000000, -0.0004573300000000 ] - [ -0.0000032100000000, -0.0001601600000000, -0.0005991300000000 ] - [ -0.0000131200000000, -0.0001260100000000, -0.0003475900000000 ] - [ 0.0006921800000000, -0.0006510200000000, -0.0027429600000000 ] - [ -0.0002860800000000, -0.0006427300000000, -0.0012493200000000 ] - [ 0.0068688300000000, 0.0087043100000000, 0.0019477700000000 ] - [ -0.0003805600000000, -0.0002592100000000, 0.0011040800000000 ] - [ -0.0000662500000000, -0.0004019500000000, 0.0001463400000000 ] - [ -0.0000531600000000, -0.0003409900000000, 0.0000862500000000 ] - [ 0.0000032100000000, -0.0001601600000000, -0.0005991300000000 ] - [ 0.0000131200000000, -0.0001260100000000, -0.0003475900000000 ] - [ -0.0006921800000000, -0.0006510200000000, -0.0027429600000000 ] - [ 0.0002860800000000, -0.0006427300000000, -0.0012493200000000 ] - [ -0.0068688300000000, 0.0087043100000000, 0.0019477700000000 ] - [ 0.0003805600000000, -0.0002592100000000, 0.0011040800000000 ] - [ 0.0000662500000000, -0.0004019500000000, 0.0001463400000000 ] - [ 0.0000531600000000, -0.0003409900000000, 0.0000862500000000 ] - [ 0.0000000000000000, -0.0323096100000000, -0.0127672300000000 ] - [ 0.0000000000000000, -0.0009014800000000, 0.0007363000000000 ] - [ 0.0000000000000000, 0.0002626500000000, 0.0001092800000000 ] - [ 0.0000000000000000, -0.0001329000000000, 0.0000642100000000 ] - [ 0.0000000000000000, -0.0005277300000000, 0.0000953000000000 ] - [ 0.0000000000000000, -0.0002269200000000, 0.0000551600000000 ] - [ 0.0000000000000000, 0.0029382000000000, -0.0012001400000000 ] - [ 0.0000000000000000, 0.0001351000000000, -0.0000998500000000 ] - [ 0.0000000000000000, 0.1016259400000000, 0.1472204200000000 ] - [ 0.0000000000000000, 0.0005701100000000, 0.0013350700000000 ] - [ 0.0000000000000000, -0.0005939200000000, 0.0001392000000000 ] - [ 0.0000000000000000, -0.0005024900000000, 0.0000154200000000 ] - [ 0.0000000000000000, -0.0005591900000000, -0.0008591600000000 ] - [ 0.0000000000000000, 0.0004151600000000, -0.0002654300000000 ] - [ 0.0000000000000000, 0.0004922300000000, -0.0010002400000000 ] - [ 0.0000000000000000, -0.0000030900000000, -0.0003176800000000 ] - [ 0.0016180400000000, -0.0005611300000000, -0.0050999000000000 ] - [ -0.0000470400000000, 0.0005892700000000, -0.0011150200000000 ] - [ -0.0003077200000000, -0.0003715000000000, -0.0004543700000000 ] - [ -0.0000975500000000, -0.0001874500000000, -0.0002236800000000 ] - [ -0.0042308500000000, -0.0063546700000000, 0.0008596600000000 ] - [ 0.0008297600000000, 0.0001957800000000, 0.0004327400000000 ] - [ 0.0001820200000000, -0.0001812100000000, 0.0003542300000000 ] - [ 0.0000296900000000, -0.0001791000000000, 0.0001515500000000 ] - [ -0.0016180400000000, -0.0005611300000000, -0.0050999000000000 ] - [ 0.0000470400000000, 0.0005892700000000, -0.0011150200000000 ] - [ 0.0003077200000000, -0.0003715000000000, -0.0004543700000000 ] - [ 0.0000975500000000, -0.0001874500000000, -0.0002236800000000 ] - [ 0.0042308500000000, -0.0063546700000000, 0.0008596600000000 ] - [ -0.0008297600000000, 0.0001957800000000, 0.0004327400000000 ] - [ -0.0001820200000000, -0.0001812100000000, 0.0003542300000000 ] - [ -0.0000296900000000, -0.0001791000000000, 0.0001515500000000 ] - [ -0.0000502000000000, 0.0012203000000000, 0.0007369500000000 ] - [ 0.0000502000000000, 0.0012203000000000, 0.0007369500000000 ] - [ 0.0003030200000000, -0.0002629900000000, 0.0001539000000000 ] - [ -0.0003030200000000, -0.0002629900000000, 0.0001539000000000 ] - [ -0.0023933500000000, -0.0003166600000000, -0.0008540000000000 ] - [ 0.0023933500000000, -0.0003166600000000, -0.0008540000000000 ] - [ 0.0000563200000000, -0.0000422500000000, 0.0001072300000000 ] - [ -0.0000563200000000, -0.0000422500000000, 0.0001072300000000 ] - [ -0.0004781400000000, -0.0007239500000000, 0.0007550100000000 ] - [ 0.0004781400000000, -0.0007239500000000, 0.0007550100000000 ] - [ -0.0001925700000000, 0.0000220300000000, 0.0007532000000000 ] - [ 0.0001925700000000, 0.0000220300000000, 0.0007532000000000 ] - [ -0.0020045300000000, 0.0013191100000000, -0.0023894600000000 ] - [ 0.0020045300000000, 0.0013191100000000, -0.0023894600000000 ] - [ 0.0000461000000000, -0.0000431100000000, -0.0000598100000000 ] - [ -0.0000461000000000, -0.0000431100000000, -0.0000598100000000 ] - [ 0.0002179300000000, 0.0008766800000000, 0.0005826700000000 ] - [ -0.0002771400000000, 0.0002299400000000, 0.0004345900000000 ] - [ 0.0008861100000000, -0.0005043200000000, 0.0019449900000000 ] - [ -0.0000888600000000, 0.0004188100000000, 0.0008061800000000 ] - [ -0.0046871100000000, -0.0098440600000000, -0.0260799500000000 ] - [ -0.0012197000000000, -0.0002391100000000, -0.0030651100000000 ] - [ 0.0001244800000000, 0.0001252800000000, -0.0001509700000000 ] - [ -0.0000796300000000, 0.0001273200000000, -0.0000721400000000 ] - [ -0.0002179300000000, 0.0008766800000000, 0.0005826700000000 ] - [ 0.0002771400000000, 0.0002299400000000, 0.0004345900000000 ] - [ -0.0008861100000000, -0.0005043200000000, 0.0019449900000000 ] - [ 0.0000888600000000, 0.0004188100000000, 0.0008061800000000 ] - [ 0.0046871100000000, -0.0098440600000000, -0.0260799500000000 ] - [ 0.0012197000000000, -0.0002391100000000, -0.0030651100000000 ] - [ -0.0001244800000000, 0.0001252800000000, -0.0001509700000000 ] - [ 0.0000796300000000, 0.0001273200000000, -0.0000721400000000 ] - [ 0.0000000000000000, 0.0001751300000000, 0.0010332000000000 ] - [ 0.0000000000000000, 0.0002804700000000, 0.0002203900000000 ] - [ 0.0000000000000000, 0.0054712900000000, 0.0060260200000000 ] - [ 0.0000000000000000, 0.0014734700000000, 0.0005956200000000 ] - [ 0.0000000000000000, -0.0140048600000000, 0.0043038200000000 ] - [ 0.0000000000000000, -0.0006991200000000, -0.0005436900000000 ] - [ 0.0000000000000000, 0.0003903600000000, -0.0000895100000000 ] - [ 0.0000000000000000, 0.0001959000000000, 0.0000016000000000 ] - [ 0.0000000000000000, -0.0011478700000000, 0.0042506300000000 ] - [ 0.0000000000000000, -0.0004761200000000, 0.0000666200000000 ] - [ 0.0000000000000000, 0.0006006600000000, 0.0010218300000000 ] - [ 0.0000000000000000, 0.0004104500000000, 0.0001238200000000 ] - [ 0.0000000000000000, -0.0401107400000000, -0.0713818600000000 ] - [ 0.0000000000000000, -0.0011952700000000, -0.0010080600000000 ] - [ 0.0000000000000000, 0.0001979600000000, -0.0004395700000000 ] - [ 0.0000000000000000, 0.0001684300000000, -0.0002544800000000 ] - [ -0.0079135500000000, 0.0015803500000000, 0.0041306200000000 ] - [ 0.0012464900000000, -0.0002670200000000, 0.0011858400000000 ] - [ 0.0001536900000000, 0.0004138800000000, 0.0002782900000000 ] - [ 0.0000840300000000, 0.0003599300000000, 0.0001803800000000 ] - [ -0.0004634500000000, -0.0002464900000000, -0.0039755300000000 ] - [ -0.0001760500000000, -0.0005410900000000, -0.0007203100000000 ] - [ -0.0009643900000000, 0.0002254500000000, -0.0008097100000000 ] - [ -0.0001002600000000, 0.0000835200000000, -0.0002114700000000 ] - [ 0.0079135500000000, 0.0015803500000000, 0.0041306200000000 ] - [ -0.0012464900000000, -0.0002670200000000, 0.0011858400000000 ] - [ -0.0001536900000000, 0.0004138800000000, 0.0002782900000000 ] - [ -0.0000840300000000, 0.0003599300000000, 0.0001803800000000 ] - [ 0.0004634500000000, -0.0002464900000000, -0.0039755300000000 ] - [ 0.0001760500000000, -0.0005410900000000, -0.0007203100000000 ] - [ 0.0009643900000000, 0.0002254500000000, -0.0008097100000000 ] - [ 0.0001002600000000, 0.0000835200000000, -0.0002114700000000 ] - [ -0.0007315300000000, -0.0028527700000000, 0.0029470000000000 ] - [ 0.0007315300000000, -0.0028527700000000, 0.0029470000000000 ] - [ -0.0001709600000000, 0.0007322900000000, 0.0001179600000000 ] - [ 0.0001709600000000, 0.0007322900000000, 0.0001179600000000 ] - [ 0.0028356100000000, 0.0008209400000000, 0.0008153800000000 ] - [ -0.0028356100000000, 0.0008209400000000, 0.0008153800000000 ] - [ -0.0000954200000000, -0.0002875600000000, -0.0003173000000000 ] - [ 0.0000954200000000, -0.0002875600000000, -0.0003173000000000 ] - [ -0.0000547700000000, 0.0001875000000000, 0.0037150300000000 ] - [ 0.0000547700000000, 0.0001875000000000, 0.0037150300000000 ] - [ -0.0000517700000000, 0.0004292000000000, 0.0000033300000000 ] - [ 0.0000517700000000, 0.0004292000000000, 0.0000033300000000 ] - [ 0.0000908900000000, 0.0005510800000000, -0.0004335300000000 ] - [ -0.0000908900000000, 0.0005510800000000, -0.0004335300000000 ] - [ 0.0025041700000000, -0.0014202500000000, -0.0006660900000000 ] - [ -0.0025041700000000, -0.0014202500000000, -0.0006660900000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0027776900000000, 0.0003081200000000, 0.0052558400000000 ] - [ -0.0020730400000000, 0.0007171600000000, -0.0004064900000000 ] - [ 0.0002714700000000, 0.0001639700000000, -0.0000170400000000 ] - [ -0.0002724900000000, 0.0000091500000000, 0.0000291300000000 ] - [ 0.0013555400000000, -0.0018417200000000, -0.0011748500000000 ] - [ -0.0013445300000000, 0.0007227000000000, 0.0000063700000000 ] - [ 0.0012752400000000, 0.0045620600000000, -0.0007443400000000 ] - [ -0.0012119800000000, -0.0011528900000000, 0.0000053400000000 ] - [ 0.0005523300000000, 0.0005234100000000, 0.0001298500000000 ] - [ -0.0005888200000000, -0.0002604000000000, 0.0003488600000000 ] - [ 0.0009453400000000, -0.0010185800000000, -0.0006005800000000 ] - [ -0.0012447500000000, 0.0009524000000000, 0.0002425800000000 ] - [ 0.0907781400000000, -0.0131144500000000, -0.0466118500000000 ] - [ -0.0075388100000000, -0.0005756600000000, -0.0012351800000000 ] - [ 0.0002737400000000, -0.0001238900000000, 0.0000819400000000 ] - [ -0.0002732900000000, -0.0000072800000000, 0.0000211700000000 ] - [ 0.0271415200000000, 0.0052962300000000, 0.0033799300000000 ] - [ -0.0043710300000000, -0.0006521000000000, 0.0003420200000000 ] - [ 0.0003390600000000, 0.0002655800000000, -0.0000265800000000 ] - [ -0.0003998800000000, -0.0001043800000000, -0.0000571500000000 ] - [ -0.0001102800000000, -0.0002517900000000, -0.0002501500000000 ] - [ 0.0001926200000000, 0.0002876800000000, -0.0000150700000000 ] - [ -0.0022107400000000, 0.0025884800000000, -0.0046241900000000 ] - [ -0.0026534100000000, -0.0042440300000000, 0.0034570300000000 ] - [ -0.0052852700000000, 0.0046139900000000, 0.0070521600000000 ] - [ -0.0048710000000000, -0.0023296300000000, -0.0055668500000000 ] - [ 0.0000545300000000, -0.0000334900000000, -0.0000266100000000 ] - [ 0.0000050200000000, 0.0001928900000000, -0.0000573500000000 ] - [ 0.0005175600000000, -0.0002198000000000, -0.0003733200000000 ] - [ -0.0006004300000000, 0.0002524700000000, 0.0001112200000000 ] - [ 0.0075435900000000, -0.0021591600000000, -0.0010027500000000 ] - [ -0.0027962600000000, 0.0007296500000000, -0.0002758400000000 ] - [ 0.0002707600000000, -0.0000632200000000, 0.0000655700000000 ] - [ -0.0002735400000000, 0.0001867200000000, 0.0002322600000000 ] - [ 0.0029846600000000, 0.0002469000000000, -0.0008786700000000 ] - [ -0.0019875100000000, -0.0008692300000000, -0.0004366100000000 ] - [ 0.0715425900000000, -0.0316772500000000, 0.0280631300000000 ] - [ -0.0073173600000000, -0.0010074700000000, 0.0005837700000000 ] - [ 0.0001398000000000, -0.0003523700000000, 0.0001220900000000 ] - [ -0.0001396700000000, 0.0003105300000000, 0.0000577600000000 ] - [ 0.0008016800000000, -0.0002683400000000, -0.0001495800000000 ] - [ -0.0008123000000000, 0.0006194700000000, 0.0003441400000000 ] - [ 0.0012680600000000, -0.0002317400000000, -0.0008170100000000 ] - [ -0.0013288300000000, -0.0010574300000000, 0.0001577600000000 ] - [ 0.0491316400000000, 0.0209312200000000, -0.0051408200000000 ] - [ -0.0061499900000000, 0.0012269500000000, -0.0011463400000000 ] - [ 0.0002514000000000, 0.0005052900000000, 0.0001926000000000 ] - [ -0.0002519800000000, 0.0001056500000000, -0.0000125400000000 ] - [ -0.0028901600000000, -0.0039024400000000, 0.0017780800000000 ] - [ -0.0002191300000000, 0.0014488100000000, -0.0006781400000000 ] - [ 0.0000024400000000, 0.0006077000000000, 0.0004289500000000 ] - [ -0.0007261400000000, -0.0009875400000000, -0.0003404400000000 ] - [ 0.0061375800000000, 0.0030904700000000, 0.0031457200000000 ] - [ -0.0024664100000000, -0.0008738500000000, -0.0010334600000000 ] - [ 0.0008668300000000, 0.0004720600000000, -0.0005873100000000 ] - [ -0.0005057800000000, -0.0003053500000000, -0.0000135300000000 ] - [ 0.0049517100000000, -0.0024983900000000, 0.0009432700000000 ] - [ -0.0017519800000000, 0.0006966200000000, -0.0000423200000000 ] - [ 0.0015802400000000, -0.0007868300000000, 0.0003622300000000 ] - [ -0.0009149300000000, 0.0004388300000000, -0.0002407200000000 ] - [ -0.0001123800000000, -0.0013855400000000, -0.0009659900000000 ] - [ -0.0035272200000000, 0.0036503100000000, 0.0031317300000000 ] - [ -0.0004314100000000, 0.0005241100000000, -0.0006125100000000 ] - [ 0.0000733100000000, -0.0003650400000000, 0.0000198000000000 ] - [ 0.0015349400000000, 0.0016231000000000, 0.0009756100000000 ] - [ -0.0015377800000000, -0.0002275500000000, 0.0000637400000000 ] - [ 0.0002550800000000, -0.0005969900000000, -0.0001046900000000 ] - [ -0.0002472500000000, 0.0003757000000000, 0.0001407700000000 ] - [ 0.0013014900000000, 0.0068038000000000, -0.0010397400000000 ] - [ -0.0013923200000000, -0.0014950800000000, 0.0000153100000000 ] - [ 0.0010926500000000, -0.0010668800000000, 0.0009497500000000 ] - [ -0.0010699800000000, 0.0005315300000000, -0.0001602300000000 ] - [ 0.0016182800000000, 0.0005628200000000, 0.0079497100000000 ] - [ -0.0015795100000000, -0.0007587000000000, -0.0011771400000000 ] - [ 0.0002619100000000, -0.0002467100000000, -0.0000875900000000 ] - [ -0.0002612700000000, -0.0001659400000000, -0.0000168500000000 ] - [ 0.0008536400000000, 0.0013499100000000, -0.0008963900000000 ] - [ -0.0009098000000000, -0.0003783300000000, -0.0000333500000000 ] - [ 0.0007857400000000, -0.0047475800000000, -0.0003925700000000 ] - [ -0.0018836100000000, 0.0017496700000000, -0.0001079900000000 ] - [ -0.2983537300000000, 0.0200778200000000, 0.0303038300000000 ] - [ 0.0073617700000000, -0.0001639400000000, -0.0015333800000000 ] - [ -0.0004820800000000, 0.0000514700000000, -0.0000068700000000 ] - [ 0.0005556300000000, 0.0001325600000000, 0.0000681000000000 ] - [ -0.0002012200000000, 0.0001683400000000, 0.0000962300000000 ] - [ -0.0000922100000000, -0.0008089900000000, -0.0001393100000000 ] - [ -0.0011896000000000, -0.0013698000000000, 0.0018470000000000 ] - [ 0.0007027300000000, 0.0015842300000000, -0.0013384500000000 ] - [ 0.0586063200000000, -0.0003769600000000, -0.0021673700000000 ] - [ 0.0229539100000000, 0.0011983200000000, 0.0013380200000000 ] - [ 0.0000637800000000, 0.0000891300000000, 0.0000662500000000 ] - [ -0.0001383100000000, 0.0000955600000000, -0.0000028700000000 ] - [ -0.0006973400000000, -0.0002177500000000, 0.0001831000000000 ] - [ 0.0009913400000000, -0.0004329100000000, -0.0002094000000000 ] - [ -0.0021776300000000, 0.0001696100000000, 0.0005841600000000 ] - [ 0.0026802200000000, 0.0002450200000000, 0.0002049500000000 ] - [ -0.0076211500000000, -0.0070744300000000, -0.0139562300000000 ] - [ 0.0051465400000000, 0.0001938900000000, 0.0019589200000000 ] - [ -0.0002477100000000, 0.0001931400000000, 0.0000041200000000 ] - [ 0.0002464300000000, 0.0002174400000000, -0.0000074000000000 ] - [ -0.0001976000000000, 0.0003912000000000, 0.0005126200000000 ] - [ 0.0002023700000000, -0.0009388200000000, -0.0001835000000000 ] - [ -0.0034667200000000, -0.0143588000000000, 0.0130957800000000 ] - [ 0.0041846500000000, 0.0019744900000000, -0.0007002600000000 ] - [ -0.0021449000000000, 0.0113570500000000, -0.0132637700000000 ] - [ 0.0018390400000000, -0.0018636300000000, 0.0008196400000000 ] - [ -0.0008015400000000, -0.0000168000000000, -0.0005045500000000 ] - [ 0.0008028100000000, 0.0003991000000000, -0.0000556400000000 ] - [ -0.0032194400000000, 0.0006642100000000, 0.0016494500000000 ] - [ 0.0032706500000000, -0.0016158800000000, -0.0000874300000000 ] - [ -0.0003195600000000, -0.0008548700000000, 0.0016845600000000 ] - [ 0.0003375100000000, 0.0006505700000000, -0.0003629500000000 ] - [ 0.0013455500000000, 0.0033367400000000, 0.0011880100000000 ] - [ 0.0014391500000000, -0.0025078300000000, 0.0009132000000000 ] - [ 0.0014367400000000, -0.0019580900000000, -0.0005824700000000 ] - [ 0.0013483400000000, 0.0026639700000000, -0.0006520500000000 ] - [ -0.0061235400000000, -0.0013611800000000, -0.0021663500000000 ] - [ 0.0030663200000000, 0.0001727800000000, 0.0008933600000000 ] - [ -0.0006243300000000, -0.0001086000000000, 0.0003934400000000 ] - [ 0.0004463900000000, -0.0001903700000000, -0.0000094600000000 ] - [ -0.0048058400000000, -0.0000894100000000, 0.0019010400000000 ] - [ 0.0020743600000000, 0.0005519900000000, -0.0001056500000000 ] - [ -0.0048051500000000, 0.0015008300000000, -0.0019696700000000 ] - [ 0.0020749900000000, -0.0003750200000000, 0.0006967500000000 ] - [ 0.0015089000000000, 0.0008019800000000, 0.0007843700000000 ] - [ 0.0015150300000000, -0.0017851200000000, -0.0023869800000000 ] - [ 0.0000880100000000, -0.0004293500000000, 0.0003149500000000 ] - [ 0.0000893700000000, 0.0001355800000000, 0.0000656200000000 ] - [ -0.0022348200000000, -0.0013969300000000, -0.0002388900000000 ] - [ 0.0025022400000000, 0.0008441300000000, -0.0008117300000000 ] - [ -0.0004653400000000, 0.0018984800000000, 0.0004335500000000 ] - [ 0.0004535800000000, -0.0005956700000000, -0.0000208000000000 ] - [ -0.0012728500000000, -0.0136138600000000, -0.0082712000000000 ] - [ 0.0024010200000000, 0.0024660100000000, 0.0021363100000000 ] - [ -0.0006953700000000, -0.0000112200000000, -0.0001879300000000 ] - [ 0.0006913500000000, -0.0006017200000000, 0.0002086000000000 ] - [ -0.0002859400000000, -0.0002932300000000, -0.0000503800000000 ] - [ 0.0002982700000000, 0.0004797000000000, -0.0002136400000000 ] - [ 0.0005677300000000, 0.0095229000000000, 0.0098343800000000 ] - [ 0.0052596100000000, -0.0023243900000000, -0.0013270300000000 ] - [ -0.0028340300000000, 0.0092222600000000, -0.0129821700000000 ] - [ 0.0037526100000000, -0.0011683400000000, 0.0025902100000000 ] - [ -0.0003868200000000, -0.0002545000000000, -0.0001560800000000 ] - [ 0.0003839600000000, -0.0001311900000000, -0.0001270700000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0027594200000000, -0.0000815300000000, -0.0051844500000000 ] - [ 0.0020752900000000, -0.0005056200000000, 0.0004891600000000 ] - [ -0.0002713500000000, 0.0000541700000000, 0.0000903600000000 ] - [ 0.0002728000000000, 0.0002100200000000, 0.0000441600000000 ] - [ -0.0013549100000000, 0.0016263200000000, 0.0012504200000000 ] - [ 0.0013439000000000, -0.0009423100000000, 0.0000650500000000 ] - [ -0.0012762200000000, -0.0047842400000000, 0.0008166000000000 ] - [ 0.0012111200000000, 0.0009384400000000, 0.0000668000000000 ] - [ -0.0005532600000000, -0.0003039400000000, -0.0000557400000000 ] - [ 0.0005906900000000, 0.0004793500000000, -0.0002775800000000 ] - [ -0.0009634900000000, 0.0012270700000000, 0.0006678300000000 ] - [ 0.0012475800000000, -0.0007287200000000, -0.0001640400000000 ] - [ -0.0941584300000000, 0.0136088000000000, 0.0495161300000000 ] - [ 0.0075294000000000, 0.0003569300000000, 0.0013035200000000 ] - [ -0.0002743700000000, -0.0000941100000000, -0.0000092100000000 ] - [ 0.0002738400000000, -0.0002112800000000, 0.0000527500000000 ] - [ -0.0271759800000000, -0.0050034000000000, -0.0030988100000000 ] - [ 0.0042489200000000, 0.0007243200000000, -0.0004860000000000 ] - [ -0.0004616400000000, -0.0001951000000000, -0.0001207800000000 ] - [ 0.0002783600000000, 0.0001745700000000, -0.0000905600000000 ] - [ 0.0002337100000000, 0.0001821500000000, 0.0001011200000000 ] - [ -0.0000709000000000, -0.0003576100000000, -0.0001334300000000 ] - [ 0.0023482100000000, -0.0026634300000000, 0.0044969800000000 ] - [ 0.0027750300000000, 0.0041685400000000, -0.0036103800000000 ] - [ 0.0053785200000000, -0.0045185700000000, -0.0071583900000000 ] - [ 0.0050210900000000, 0.0024187200000000, 0.0054573600000000 ] - [ 0.0000670300000000, 0.0001041100000000, -0.0001196000000000 ] - [ 0.0001177300000000, -0.0001228900000000, -0.0000912400000000 ] - [ -0.0006398300000000, 0.0001502800000000, 0.0002275400000000 ] - [ 0.0004778800000000, -0.0003226500000000, -0.0002606000000000 ] - [ -0.0076725900000000, 0.0021012200000000, 0.0008418800000000 ] - [ 0.0026758900000000, -0.0007973000000000, 0.0001268400000000 ] - [ -0.0002712800000000, 0.0000487400000000, 0.0001065200000000 ] - [ 0.0002739000000000, -0.0001994800000000, -0.0000567000000000 ] - [ -0.0029637900000000, -0.0002686500000000, 0.0010407300000000 ] - [ 0.0019890400000000, 0.0008617700000000, 0.0006198400000000 ] - [ -0.0688187100000000, 0.0294763700000000, -0.0259023700000000 ] - [ 0.0073222500000000, 0.0010219700000000, -0.0004264100000000 ] - [ -0.0001391600000000, 0.0003662500000000, 0.0000520100000000 ] - [ 0.0001397400000000, -0.0002974400000000, 0.0001171000000000 ] - [ -0.0008014300000000, -0.0002218900000000, 0.0001249300000000 ] - [ 0.0008090900000000, -0.0011055200000000, -0.0003671900000000 ] - [ -0.0012682200000000, -0.0002578800000000, 0.0007928200000000 ] - [ 0.0013241500000000, 0.0005687400000000, -0.0001809700000000 ] - [ -0.0471957100000000, -0.0185702300000000, 0.0043200900000000 ] - [ 0.0061646000000000, -0.0007431700000000, 0.0011239300000000 ] - [ -0.0002516000000000, -0.0000173800000000, -0.0002159600000000 ] - [ 0.0002520100000000, 0.0003825100000000, -0.0000116300000000 ] - [ 0.0027814800000000, 0.0039950000000000, -0.0019348700000000 ] - [ 0.0000953300000000, -0.0013855300000000, 0.0005326300000000 ] - [ -0.0001208100000000, -0.0005359100000000, -0.0005776200000000 ] - [ 0.0006022900000000, 0.0010586400000000, 0.0001946100000000 ] - [ -0.0060316800000000, -0.0031700900000000, -0.0032966300000000 ] - [ 0.0025854400000000, 0.0007992000000000, 0.0008854000000000 ] - [ -0.0007453400000000, -0.0005434600000000, 0.0004400300000000 ] - [ 0.0006289500000000, 0.0002371100000000, -0.0001349600000000 ] - [ -0.0048285800000000, 0.0025711500000000, -0.0010889200000000 ] - [ 0.0018785100000000, -0.0006306000000000, -0.0001045000000000 ] - [ -0.0014600100000000, 0.0008564900000000, -0.0005080500000000 ] - [ 0.0010361200000000, -0.0003662900000000, 0.0000949900000000 ] - [ -0.0000037400000000, 0.0013119400000000, 0.0008140200000000 ] - [ 0.0033959000000000, -0.0036970500000000, -0.0032616500000000 ] - [ 0.0003109900000000, -0.0005947700000000, 0.0004656900000000 ] - [ -0.0001972300000000, 0.0002958700000000, -0.0001686300000000 ] - [ -0.0015404000000000, -0.0016370800000000, -0.0007998100000000 ] - [ 0.0015442200000000, 0.0002103400000000, 0.0001068400000000 ] - [ -0.0002556300000000, 0.0005786200000000, 0.0002759500000000 ] - [ 0.0002474800000000, -0.0003857400000000, 0.0000349700000000 ] - [ -0.0013080000000000, -0.0068090000000000, 0.0012124300000000 ] - [ 0.0013956400000000, 0.0015053600000000, 0.0001592300000000 ] - [ -0.0010955300000000, 0.0010820300000000, -0.0007767400000000 ] - [ 0.0010729100000000, -0.0005157800000000, 0.0003321900000000 ] - [ -0.0016038800000000, -0.0010552400000000, -0.0079841800000000 ] - [ 0.0015833700000000, 0.0002663200000000, 0.0011498000000000 ] - [ -0.0002629500000000, -0.0002461000000000, 0.0000632900000000 ] - [ 0.0002612100000000, -0.0003203900000000, -0.0000069500000000 ] - [ -0.0008561800000000, -0.0008635400000000, 0.0008742800000000 ] - [ 0.0009122200000000, 0.0008689800000000, 0.0000100500000000 ] - [ -0.0008130400000000, 0.0052484000000000, 0.0003791400000000 ] - [ 0.0018838100000000, -0.0012503700000000, 0.0000825800000000 ] - [ 0.2963374000000000, -0.0204001400000000, -0.0346617300000000 ] - [ -0.0072017200000000, 0.0004497600000000, 0.0016715700000000 ] - [ 0.0006429400000000, 0.0002333700000000, 0.0001448000000000 ] - [ -0.0003966500000000, 0.0001514100000000, 0.0000698200000000 ] - [ 0.0000408300000000, -0.0004535700000000, 0.0000416100000000 ] - [ -0.0000672500000000, 0.0005235800000000, 0.0002766500000000 ] - [ 0.0010210700000000, 0.0010902600000000, -0.0017123700000000 ] - [ -0.0008520600000000, -0.0018774100000000, 0.0014766800000000 ] - [ -0.0577370000000000, 0.0006717900000000, 0.0023334700000000 ] - [ -0.0233410200000000, -0.0008890400000000, -0.0010981300000000 ] - [ -0.0002248000000000, 0.0001956700000000, 0.0000723200000000 ] - [ -0.0000205600000000, 0.0001887300000000, 0.0001407600000000 ] - [ 0.0008584900000000, -0.0000683000000000, -0.0000443500000000 ] - [ -0.0008320400000000, 0.0001486600000000, 0.0003473000000000 ] - [ 0.0023396900000000, -0.0004471400000000, -0.0004334700000000 ] - [ -0.0025218000000000, -0.0005336900000000, -0.0000688200000000 ] - [ 0.0075020600000000, 0.0075385500000000, 0.0139937400000000 ] - [ -0.0051725800000000, 0.0002905400000000, -0.0018996000000000 ] - [ 0.0002472900000000, 0.0002800300000000, 0.0000824800000000 ] - [ -0.0002463300000000, 0.0002557800000000, 0.0000947400000000 ] - [ 0.0001994300000000, -0.0008657300000000, -0.0004265600000000 ] - [ -0.0002026500000000, 0.0004659000000000, 0.0002716100000000 ] - [ 0.0034802400000000, 0.0138906200000000, -0.0130174400000000 ] - [ -0.0041825000000000, -0.0024547300000000, 0.0007944600000000 ] - [ 0.0021468300000000, -0.0111362100000000, 0.0129755100000000 ] - [ -0.0018434400000000, 0.0020951700000000, -0.0011175500000000 ] - [ 0.0007998200000000, 0.0002369200000000, 0.0002143000000000 ] - [ -0.0007998100000000, -0.0001806800000000, -0.0002359900000000 ] - [ 0.0032155800000000, -0.0008871200000000, -0.0019456700000000 ] - [ -0.0032628400000000, 0.0013937500000000, -0.0002021300000000 ] - [ 0.0003187300000000, 0.0006367700000000, -0.0019762900000000 ] - [ -0.0003359800000000, -0.0008723000000000, 0.0000735400000000 ] - [ -0.0011918100000000, -0.0030587900000000, -0.0010571200000000 ] - [ -0.0012805300000000, 0.0027971400000000, -0.0007726400000000 ] - [ -0.0012829400000000, 0.0022424400000000, 0.0007242000000000 ] - [ -0.0011889900000000, -0.0023852200000000, 0.0007904900000000 ] - [ 0.0059692300000000, 0.0010692400000000, 0.0023116600000000 ] - [ -0.0032298800000000, -0.0004543200000000, -0.0007572100000000 ] - [ 0.0004640800000000, -0.0001755200000000, -0.0002563100000000 ] - [ -0.0006063500000000, -0.0000952100000000, 0.0001480600000000 ] - [ 0.0046553600000000, 0.0003637500000000, -0.0017664600000000 ] - [ -0.0022364400000000, -0.0002639900000000, 0.0002437500000000 ] - [ 0.0046560400000000, -0.0012038100000000, 0.0021074000000000 ] - [ -0.0022358600000000, 0.0006566200000000, -0.0005567500000000 ] - [ -0.0013564600000000, -0.0010837800000000, -0.0006426900000000 ] - [ -0.0013507900000000, 0.0015044200000000, 0.0025087000000000 ] - [ 0.0000708000000000, 0.0001443500000000, -0.0001771500000000 ] - [ 0.0000722800000000, -0.0004198600000000, 0.0000720700000000 ] - [ 0.0022428400000000, 0.0018703000000000, 0.0003239900000000 ] - [ -0.0025112600000000, -0.0003686700000000, 0.0009015600000000 ] - [ 0.0004656000000000, -0.0014223300000000, -0.0003507600000000 ] - [ -0.0004558900000000, 0.0010660500000000, 0.0001082200000000 ] - [ 0.0012766100000000, 0.0131083900000000, 0.0083585000000000 ] - [ -0.0024027600000000, -0.0029244600000000, -0.0020442000000000 ] - [ 0.0006970900000000, -0.0004632100000000, 0.0002763200000000 ] - [ -0.0006929800000000, 0.0001263800000000, -0.0001218300000000 ] - [ 0.0002866800000000, 0.0005139300000000, -0.0002415400000000 ] - [ -0.0002986200000000, -0.0002610500000000, -0.0000774600000000 ] - [ -0.0004595600000000, -0.0093507700000000, -0.0101875700000000 ] - [ -0.0052398300000000, 0.0025138800000000, 0.0010308400000000 ] - [ 0.0028268200000000, -0.0094133500000000, 0.0126854400000000 ] - [ -0.0037658000000000, 0.0009355400000000, -0.0028726400000000 ] - [ 0.0003864000000000, 0.0000351000000000, -0.0001349000000000 ] - [ -0.0003848100000000, -0.0000898800000000, -0.0001642300000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009511800000000, 0.0040008300000000, 0.0036814500000000 ] - [ 0.0000828300000000, 0.0012676300000000, -0.0001875900000000 ] - [ 0.0001252600000000, -0.0011316300000000, 0.0001407200000000 ] - [ -0.0001320100000000, -0.0008219200000000, 0.0000665300000000 ] - [ -0.0006948400000000, -0.0029981900000000, -0.0013956600000000 ] - [ 0.0004743300000000, -0.0005026000000000, -0.0002003000000000 ] - [ 0.0011527100000000, -0.0040568000000000, 0.0012619100000000 ] - [ -0.0004917200000000, 0.0000587000000000, 0.0005124800000000 ] - [ 0.0006121900000000, -0.0010192500000000, 0.0006739000000000 ] - [ -0.0004326400000000, -0.0006352500000000, 0.0003709800000000 ] - [ -0.0014968100000000, -0.0010864600000000, -0.0016213700000000 ] - [ 0.0006575100000000, 0.0002436300000000, 0.0002117000000000 ] - [ -0.0137406100000000, 0.0222983300000000, 0.0089998900000000 ] - [ 0.0012401100000000, 0.0043309800000000, -0.0013525100000000 ] - [ -0.0000056100000000, -0.0014606600000000, -0.0000610800000000 ] - [ 0.0000085500000000, -0.0012132700000000, -0.0000562900000000 ] - [ 0.0060044200000000, 0.0381287900000000, 0.0304220700000000 ] - [ 0.0002911200000000, 0.0010154800000000, 0.0003498400000000 ] - [ -0.0004076400000000, -0.0011890700000000, -0.0001922400000000 ] - [ -0.0003346300000000, -0.0008273900000000, -0.0002100700000000 ] - [ -0.0006100300000000, -0.0012460700000000, -0.0002917700000000 ] - [ 0.0000992800000000, -0.0008255800000000, 0.0001980000000000 ] - [ 0.0030854300000000, -0.0002727400000000, 0.0024149800000000 ] - [ 0.0002809200000000, 0.0030831300000000, -0.0025665400000000 ] - [ 0.0015412900000000, 0.0067408200000000, -0.0007732000000000 ] - [ -0.0036415200000000, 0.0027121500000000, 0.0011990700000000 ] - [ 0.0002964800000000, -0.0010108200000000, -0.0001546300000000 ] - [ 0.0004502500000000, -0.0009992500000000, -0.0002477600000000 ] - [ 0.0004788100000000, -0.0012950900000000, -0.0001649700000000 ] - [ 0.0000164300000000, -0.0007462200000000, 0.0000846200000000 ] - [ -0.0031482200000000, 0.0005120800000000, 0.0025347200000000 ] - [ 0.0003188600000000, 0.0010128000000000, -0.0006420600000000 ] - [ -0.0001214800000000, -0.0012468600000000, -0.0002119300000000 ] - [ 0.0001426800000000, -0.0008235300000000, -0.0000381100000000 ] - [ 0.0020228500000000, 0.0004112400000000, -0.0014940000000000 ] - [ -0.0004215500000000, 0.0008838900000000, -0.0002040300000000 ] - [ -0.0318272300000000, 0.0467257000000000, -0.0248260100000000 ] - [ 0.0022905000000000, 0.0014433900000000, 0.0008067000000000 ] - [ 0.0000089300000000, -0.0017934900000000, 0.0005317700000000 ] - [ 0.0000083200000000, -0.0008660200000000, 0.0003214900000000 ] - [ -0.0003106000000000, -0.0010776200000000, -0.0007428700000000 ] - [ 0.0001002400000000, -0.0003508100000000, -0.0000975600000000 ] - [ 0.0003611800000000, -0.0009814200000000, 0.0006298700000000 ] - [ -0.0002536600000000, -0.0000421100000000, -0.0002900600000000 ] - [ 0.0217301700000000, 0.0505464500000000, -0.0101962800000000 ] - [ 0.0003674000000000, 0.0013180500000000, -0.0001087800000000 ] - [ 0.0000934900000000, -0.0013933900000000, 0.0002554600000000 ] - [ -0.0001023700000000, -0.0007761600000000, 0.0002573000000000 ] - [ -0.0029362400000000, -0.0029137600000000, 0.0016723400000000 ] - [ 0.0014043800000000, 0.0000665200000000, 0.0004114300000000 ] - [ 0.0005163700000000, -0.0007155500000000, -0.0008672000000000 ] - [ -0.0014739200000000, -0.0016451700000000, -0.0005434500000000 ] - [ 0.0009305600000000, -0.0000720500000000, -0.0022781400000000 ] - [ -0.0000131400000000, 0.0005888900000000, -0.0000898200000000 ] - [ -0.0005271500000000, -0.0014533200000000, 0.0005863500000000 ] - [ 0.0000277500000000, -0.0006381600000000, 0.0000938100000000 ] - [ 0.0018740900000000, -0.0049972600000000, 0.0028246000000000 ] - [ -0.0003915600000000, 0.0003114000000000, 0.0001525200000000 ] - [ 0.0005380100000000, -0.0017532700000000, -0.0010594100000000 ] - [ 0.0002376200000000, -0.0004774900000000, -0.0002637200000000 ] - [ -0.0015009100000000, 0.0006668600000000, -0.0006716700000000 ] - [ 0.0001833500000000, 0.0011864900000000, 0.0004642000000000 ] - [ 0.0007530100000000, -0.0014578800000000, 0.0006559900000000 ] - [ -0.0002188200000000, -0.0007108300000000, 0.0001034500000000 ] - [ 0.0011514200000000, 0.0007155300000000, 0.0008577900000000 ] - [ -0.0006545000000000, 0.0005298300000000, 0.0006090200000000 ] - [ -0.0001628100000000, -0.0012948700000000, -0.0003513800000000 ] - [ 0.0001976300000000, -0.0006204600000000, -0.0001278000000000 ] - [ 0.0027872400000000, -0.0011396300000000, -0.0008335400000000 ] - [ -0.0012515800000000, 0.0004211900000000, -0.0002614100000000 ] - [ -0.0008941600000000, -0.0022630800000000, 0.0011932900000000 ] - [ 0.0010359300000000, -0.0008950700000000, 0.0001083700000000 ] - [ 0.0000282000000000, 0.0015991700000000, -0.0014448900000000 ] - [ -0.0002107300000000, 0.0013633700000000, 0.0003990300000000 ] - [ -0.0000826000000000, -0.0015508800000000, -0.0002814000000000 ] - [ 0.0000852700000000, -0.0013491600000000, -0.0002274500000000 ] - [ 0.0009328700000000, -0.0015993200000000, 0.0003567600000000 ] - [ -0.0007622800000000, -0.0007771700000000, 0.0002132700000000 ] - [ -0.0043724600000000, -0.0048208900000000, -0.0001006600000000 ] - [ 0.0009803500000000, 0.0004991900000000, -0.0004062700000000 ] - [ 0.0185064900000000, -0.1537075000000000, -0.0106638100000000 ] - [ -0.0002317900000000, -0.0001370000000000, -0.0007096600000000 ] - [ -0.0000108700000000, 0.0017338900000000, 0.0000313800000000 ] - [ 0.0000697300000000, 0.0010710300000000, 0.0001310400000000 ] - [ 0.0002336300000000, 0.0008266300000000, 0.0002104300000000 ] - [ -0.0007488500000000, 0.0003965600000000, -0.0002065100000000 ] - [ -0.0013093000000000, 0.0002293600000000, -0.0007806500000000 ] - [ 0.0016508500000000, -0.0012927600000000, 0.0016488400000000 ] - [ 0.0003199600000000, -0.0288821600000000, 0.0099250200000000 ] - [ -0.0011077600000000, -0.0020275900000000, -0.0038899200000000 ] - [ -0.0000250600000000, 0.0015907500000000, -0.0000422500000000 ] - [ -0.0000343100000000, 0.0012239000000000, 0.0002036400000000 ] - [ 0.0001564100000000, 0.0010452700000000, 0.0000499500000000 ] - [ 0.0003693500000000, 0.0003231900000000, -0.0000885800000000 ] - [ -0.0002252000000000, 0.0006787500000000, -0.0000756500000000 ] - [ -0.0003114800000000, -0.0006575400000000, 0.0004630100000000 ] - [ -0.0106596200000000, -0.0126177700000000, 0.0050707800000000 ] - [ 0.0010874600000000, -0.0016926300000000, 0.0009202600000000 ] - [ 0.0000890700000000, 0.0021186100000000, -0.0000755600000000 ] - [ -0.0000890300000000, 0.0016405700000000, -0.0000956800000000 ] - [ -0.0000227400000000, 0.0023187100000000, 0.0008313700000000 ] - [ -0.0000634000000000, 0.0008896900000000, 0.0001171000000000 ] - [ -0.0052699500000000, 0.0109229000000000, -0.0122435800000000 ] - [ -0.0005707800000000, -0.0023644000000000, 0.0002850000000000 ] - [ 0.0053281300000000, 0.0113240900000000, -0.0159096400000000 ] - [ -0.0006533800000000, -0.0013759700000000, -0.0004194900000000 ] - [ -0.0005735400000000, 0.0020510200000000, 0.0003511300000000 ] - [ 0.0005932100000000, 0.0014982900000000, -0.0000080100000000 ] - [ 0.0014716300000000, 0.0014539500000000, 0.0024519200000000 ] - [ -0.0002360000000000, -0.0004828100000000, 0.0003313600000000 ] - [ 0.0000792500000000, 0.0019964800000000, -0.0021231500000000 ] - [ 0.0000822200000000, 0.0004332400000000, -0.0004351800000000 ] - [ 0.0026100700000000, 0.0023979800000000, 0.0007301500000000 ] - [ -0.0020340500000000, 0.0013605700000000, -0.0004081300000000 ] - [ -0.0025640300000000, 0.0013609100000000, 0.0014262200000000 ] - [ 0.0032585900000000, 0.0023961200000000, -0.0012785600000000 ] - [ -0.0012924000000000, -0.0026779300000000, 0.0015233200000000 ] - [ 0.0002320600000000, -0.0009676800000000, -0.0000155500000000 ] - [ -0.0000467200000000, 0.0012018600000000, -0.0001133300000000 ] - [ -0.0001278600000000, 0.0005979100000000, 0.0000745500000000 ] - [ -0.0014268700000000, 0.0058532400000000, 0.0015009300000000 ] - [ 0.0004331200000000, 0.0003085900000000, -0.0000928300000000 ] - [ 0.0001556300000000, 0.0057996400000000, -0.0000916200000000 ] - [ -0.0004895500000000, 0.0003171200000000, 0.0001903600000000 ] - [ 0.0017237500000000, -0.0011432900000000, 0.0000640000000000 ] - [ -0.0008635600000000, -0.0011472900000000, 0.0001009700000000 ] - [ -0.0001967200000000, 0.0009155500000000, -0.0002483700000000 ] - [ 0.0003663600000000, 0.0009156400000000, 0.0001821400000000 ] - [ -0.0030457600000000, 0.0015851700000000, -0.0026122700000000 ] - [ 0.0018514700000000, 0.0006746700000000, -0.0013936100000000 ] - [ 0.0003425700000000, 0.0023810300000000, 0.0011290700000000 ] - [ -0.0004299900000000, 0.0007659200000000, 0.0004844000000000 ] - [ -0.0098765900000000, 0.0017203600000000, 0.0072605700000000 ] - [ 0.0019379900000000, -0.0020471700000000, 0.0002892700000000 ] - [ 0.0005592600000000, 0.0018618900000000, -0.0002200200000000 ] - [ -0.0006023100000000, 0.0013837000000000, 0.0000915200000000 ] - [ -0.0001816000000000, 0.0021117800000000, -0.0002749100000000 ] - [ 0.0001406300000000, 0.0015995200000000, -0.0001943900000000 ] - [ 0.0128690700000000, 0.0071297000000000, 0.0095708400000000 ] - [ -0.0009610300000000, -0.0006953900000000, 0.0000720000000000 ] - [ 0.0075566100000000, -0.0055388900000000, -0.0005844300000000 ] - [ -0.0031393100000000, -0.0027983100000000, -0.0002601400000000 ] - [ -0.0002801600000000, 0.0015921600000000, -0.0003530300000000 ] - [ 0.0002952500000000, 0.0014085500000000, -0.0002957500000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009567900000000, -0.0037628000000000, -0.0036204700000000 ] - [ -0.0000810700000000, -0.0010436200000000, 0.0002597300000000 ] - [ -0.0001271000000000, 0.0013491400000000, -0.0000662100000000 ] - [ 0.0001343800000000, 0.0010399400000000, 0.0000080500000000 ] - [ 0.0006818200000000, 0.0027726600000000, 0.0014644400000000 ] - [ -0.0004650700000000, 0.0002866800000000, 0.0002740700000000 ] - [ -0.0011728900000000, 0.0038436200000000, -0.0012040000000000 ] - [ 0.0004986800000000, -0.0002816200000000, -0.0004431700000000 ] - [ -0.0006073800000000, 0.0012368900000000, -0.0005943300000000 ] - [ 0.0004334200000000, 0.0008588900000000, -0.0003000500000000 ] - [ 0.0014872600000000, 0.0012810300000000, 0.0017012500000000 ] - [ -0.0006540300000000, -0.0000341700000000, -0.0001354500000000 ] - [ 0.0141013500000000, -0.0227288900000000, -0.0091676000000000 ] - [ -0.0012132600000000, -0.0045421000000000, 0.0014351700000000 ] - [ 0.0000064100000000, 0.0012430700000000, 0.0001335700000000 ] - [ -0.0000095800000000, 0.0009942400000000, 0.0001311100000000 ] - [ -0.0062207200000000, -0.0383442100000000, -0.0318141300000000 ] - [ -0.0004091800000000, -0.0009475600000000, -0.0005005600000000 ] - [ 0.0002853900000000, 0.0012582800000000, 0.0000461400000000 ] - [ 0.0002152000000000, 0.0008989700000000, 0.0000631700000000 ] - [ 0.0007287100000000, 0.0011743100000000, 0.0001392400000000 ] - [ 0.0000247000000000, 0.0007558400000000, -0.0003456700000000 ] - [ -0.0029531700000000, 0.0001782900000000, -0.0025349600000000 ] - [ -0.0001605100000000, -0.0031646000000000, 0.0024202900000000 ] - [ -0.0014109000000000, -0.0066862300000000, 0.0006136500000000 ] - [ 0.0037457600000000, -0.0026572700000000, -0.0013506200000000 ] - [ -0.0001785600000000, 0.0010831100000000, 0.0000095100000000 ] - [ -0.0003261300000000, 0.0010679300000000, 0.0001000500000000 ] - [ -0.0005999200000000, 0.0012238700000000, 0.0000176200000000 ] - [ -0.0001378000000000, 0.0006766300000000, -0.0002348900000000 ] - [ 0.0030200200000000, -0.0005993400000000, -0.0026868400000000 ] - [ -0.0004335400000000, -0.0010910700000000, 0.0004973600000000 ] - [ 0.0001185000000000, 0.0012327300000000, 0.0003837200000000 ] - [ -0.0001393900000000, 0.0008120700000000, 0.0002136400000000 ] - [ -0.0020094700000000, -0.0004435000000000, 0.0016479100000000 ] - [ 0.0004218500000000, -0.0009011800000000, 0.0003730900000000 ] - [ 0.0332873100000000, -0.0472537200000000, 0.0258972100000000 ] - [ -0.0022934100000000, -0.0014415400000000, -0.0006360400000000 ] - [ -0.0000092500000000, 0.0018034400000000, -0.0003578600000000 ] - [ -0.0000070600000000, 0.0008792600000000, -0.0001471800000000 ] - [ 0.0003069600000000, 0.0005928300000000, 0.0007152900000000 ] - [ -0.0000983500000000, -0.0001288700000000, 0.0000732700000000 ] - [ -0.0003648200000000, 0.0004838800000000, -0.0006640000000000 ] - [ 0.0002534200000000, -0.0004535300000000, 0.0002621700000000 ] - [ -0.0197470500000000, -0.0485586200000000, 0.0093659800000000 ] - [ -0.0003695500000000, -0.0008193300000000, 0.0000775600000000 ] - [ -0.0000957600000000, 0.0018802100000000, -0.0002782500000000 ] - [ 0.0001046800000000, 0.0012613200000000, -0.0002818200000000 ] - [ 0.0028216400000000, 0.0030256600000000, -0.0018286300000000 ] - [ -0.0015108600000000, 0.0000094600000000, -0.0005521100000000 ] - [ -0.0006426600000000, 0.0007827700000000, 0.0007237200000000 ] - [ 0.0013638100000000, 0.0017262600000000, 0.0004051900000000 ] - [ -0.0008085300000000, 0.0000188200000000, 0.0021113000000000 ] - [ 0.0001389600000000, -0.0006517000000000, -0.0000561200000000 ] - [ 0.0006482900000000, 0.0013826400000000, -0.0007380400000000 ] - [ 0.0000932800000000, 0.0005666600000000, -0.0002426200000000 ] - [ -0.0017667000000000, 0.0050365000000000, -0.0029429500000000 ] - [ 0.0005163200000000, -0.0002345300000000, -0.0002981700000000 ] - [ -0.0004223200000000, 0.0018316600000000, 0.0009229700000000 ] - [ -0.0001132900000000, 0.0005438800000000, 0.0001194200000000 ] - [ 0.0013742700000000, -0.0007258100000000, 0.0005222100000000 ] - [ -0.0003007500000000, -0.0012422100000000, -0.0006133200000000 ] - [ -0.0008766600000000, 0.0013896800000000, -0.0008081400000000 ] - [ 0.0001000500000000, 0.0006384000000000, -0.0002535800000000 ] - [ -0.0011487400000000, -0.0007148100000000, -0.0006789100000000 ] - [ 0.0006574700000000, -0.0005387700000000, -0.0004377100000000 ] - [ 0.0001635200000000, 0.0012739800000000, 0.0005229100000000 ] - [ -0.0001989600000000, 0.0006039000000000, 0.0003015900000000 ] - [ -0.0027625200000000, 0.0011404900000000, 0.0009952900000000 ] - [ 0.0012521000000000, -0.0003941700000000, 0.0004339000000000 ] - [ 0.0008972900000000, 0.0022911200000000, -0.0010301200000000 ] - [ -0.0010413800000000, 0.0009061800000000, 0.0000675800000000 ] - [ -0.0000275300000000, -0.0020793000000000, 0.0014291400000000 ] - [ 0.0002125200000000, -0.0018485500000000, -0.0004185600000000 ] - [ 0.0000828100000000, 0.0010589800000000, 0.0002553900000000 ] - [ -0.0000868800000000, 0.0008641900000000, 0.0002015800000000 ] - [ -0.0009274900000000, 0.0020748500000000, -0.0003769000000000 ] - [ 0.0007620500000000, 0.0012711200000000, -0.0002364600000000 ] - [ 0.0044194200000000, 0.0053599500000000, 0.0001041700000000 ] - [ -0.0009806400000000, -0.0000225400000000, 0.0003884500000000 ] - [ -0.0219392900000000, 0.1534042200000000, 0.0121084100000000 ] - [ 0.0003819500000000, 0.0004255900000000, 0.0008533900000000 ] - [ 0.0001706500000000, -0.0014486400000000, 0.0001068500000000 ] - [ 0.0000883800000000, -0.0007870500000000, 0.0000063400000000 ] - [ -0.0003885900000000, -0.0011141300000000, -0.0000698100000000 ] - [ 0.0005840200000000, -0.0006833800000000, 0.0003438500000000 ] - [ 0.0011511400000000, -0.0004977600000000, 0.0009161300000000 ] - [ -0.0018103800000000, 0.0010111600000000, -0.0015067700000000 ] - [ -0.0007289100000000, 0.0291689400000000, -0.0097772400000000 ] - [ 0.0009800600000000, 0.0023185900000000, 0.0040038800000000 ] - [ -0.0001314200000000, -0.0013060700000000, 0.0001801500000000 ] - [ -0.0001271500000000, -0.0009391300000000, -0.0000655400000000 ] - [ 0.0000070700000000, -0.0013303000000000, 0.0000885100000000 ] - [ -0.0002125700000000, -0.0006104900000000, 0.0002275600000000 ] - [ 0.0003908700000000, -0.0009507100000000, 0.0002293300000000 ] - [ 0.0004669700000000, 0.0003779600000000, -0.0003244500000000 ] - [ 0.0105918500000000, 0.0131231800000000, -0.0049031900000000 ] - [ -0.0010831800000000, 0.0021653200000000, -0.0008244700000000 ] - [ -0.0000871700000000, -0.0016437400000000, 0.0001615900000000 ] - [ 0.0000869900000000, -0.0011655300000000, 0.0001825500000000 ] - [ 0.0000243500000000, -0.0027882900000000, -0.0007387700000000 ] - [ 0.0000611500000000, -0.0013657300000000, -0.0000285200000000 ] - [ 0.0053696600000000, -0.0113531900000000, 0.0123986100000000 ] - [ 0.0005663400000000, 0.0019045500000000, -0.0001953300000000 ] - [ -0.0051993200000000, -0.0111229900000000, 0.0155803600000000 ] - [ 0.0006441400000000, 0.0015805700000000, 0.0001282700000000 ] - [ 0.0005791400000000, -0.0018318800000000, -0.0006455000000000 ] - [ -0.0005978700000000, -0.0012782800000000, -0.0002850400000000 ] - [ -0.0014557500000000, -0.0016796300000000, -0.0027276400000000 ] - [ 0.0002293500000000, 0.0002524700000000, -0.0006197900000000 ] - [ -0.0000832900000000, -0.0022161100000000, 0.0018491300000000 ] - [ -0.0000820200000000, -0.0006476200000000, 0.0001471900000000 ] - [ -0.0024391300000000, -0.0021336800000000, -0.0006067400000000 ] - [ 0.0021666300000000, -0.0010668700000000, 0.0005353300000000 ] - [ 0.0027406400000000, -0.0010660700000000, -0.0012995700000000 ] - [ -0.0031374800000000, -0.0021356300000000, 0.0014327700000000 ] - [ 0.0011377900000000, 0.0023657800000000, -0.0013733500000000 ] - [ -0.0003948300000000, 0.0006794100000000, 0.0001529200000000 ] - [ -0.0001135200000000, -0.0014850600000000, 0.0002524900000000 ] - [ -0.0000323600000000, -0.0008798000000000, 0.0000651400000000 ] - [ 0.0012771900000000, -0.0055178800000000, -0.0013527700000000 ] - [ -0.0005983600000000, -0.0000323300000000, 0.0002284800000000 ] - [ -0.0002969600000000, -0.0055711100000000, 0.0002343600000000 ] - [ 0.0003268200000000, -0.0000237300000000, -0.0000548700000000 ] - [ -0.0015659500000000, 0.0008527100000000, 0.0000767400000000 ] - [ 0.0010223900000000, 0.0008488100000000, 0.0000364300000000 ] - [ 0.0003586300000000, -0.0011981800000000, 0.0003894500000000 ] - [ -0.0002075100000000, -0.0011979600000000, -0.0000440100000000 ] - [ 0.0030212900000000, -0.0011116900000000, 0.0026754900000000 ] - [ -0.0018591300000000, -0.0002095400000000, 0.0014847400000000 ] - [ -0.0003449600000000, -0.0019062000000000, -0.0010668900000000 ] - [ 0.0004309100000000, -0.0002799700000000, -0.0004018700000000 ] - [ 0.0098077000000000, -0.0022039000000000, -0.0070721100000000 ] - [ -0.0019390700000000, 0.0015542800000000, -0.0002110900000000 ] - [ -0.0005610300000000, -0.0023406900000000, 0.0003145100000000 ] - [ 0.0006048900000000, -0.0018587800000000, -0.0000038900000000 ] - [ 0.0001799500000000, -0.0018858400000000, -0.0000209800000000 ] - [ -0.0001398000000000, -0.0013842200000000, -0.0000988100000000 ] - [ -0.0128985700000000, -0.0068390600000000, -0.0099918000000000 ] - [ 0.0009549200000000, 0.0009276800000000, -0.0003631200000000 ] - [ -0.0075462600000000, 0.0053549900000000, 0.0003097700000000 ] - [ 0.0031219000000000, 0.0025816300000000, -0.0000459800000000 ] - [ 0.0002780500000000, -0.0018098800000000, 0.0000623000000000 ] - [ -0.0002939000000000, -0.0016292100000000, 0.0000042500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0034338700000000, 0.0032931800000000, -0.0059016000000000 ] - [ -0.0001800400000000, 0.0003733300000000, -0.0002419000000000 ] - [ 0.0001457800000000, 0.0000470200000000, -0.0000442700000000 ] - [ -0.0001383900000000, -0.0000253700000000, 0.0000013800000000 ] - [ -0.0006006300000000, 0.0000494900000000, 0.0009612200000000 ] - [ 0.0004884700000000, -0.0007207200000000, 0.0001378600000000 ] - [ 0.0001354700000000, 0.0030305000000000, 0.0004621600000000 ] - [ -0.0001904300000000, 0.0004407100000000, 0.0002928900000000 ] - [ -0.0003331400000000, 0.0003256100000000, -0.0001711200000000 ] - [ 0.0002578000000000, 0.0003234100000000, -0.0001032800000000 ] - [ -0.0024433400000000, -0.0028837000000000, -0.0036693900000000 ] - [ 0.0006165400000000, -0.0003176300000000, -0.0005064500000000 ] - [ -0.0501191500000000, 0.0081070100000000, 0.0520740600000000 ] - [ -0.0012768500000000, -0.0023165800000000, 0.0012743500000000 ] - [ 0.0000083500000000, -0.0001753600000000, 0.0000504500000000 ] - [ -0.0000068800000000, -0.0000360000000000, 0.0000570500000000 ] - [ 0.0038766600000000, 0.0296725200000000, 0.0769994000000000 ] - [ 0.0005586700000000, 0.0006386300000000, 0.0009433000000000 ] - [ -0.0000790100000000, 0.0000411300000000, 0.0000139100000000 ] - [ -0.0000404100000000, 0.0000267700000000, 0.0000193200000000 ] - [ 0.0001322000000000, 0.0000260400000000, -0.0001406100000000 ] - [ -0.0000756200000000, -0.0002243900000000, -0.0002470100000000 ] - [ -0.0014872900000000, 0.0011112400000000, -0.0034530000000000 ] - [ 0.0015722700000000, 0.0023522800000000, -0.0032166700000000 ] - [ 0.0062056600000000, -0.0019903200000000, 0.0034053000000000 ] - [ -0.0061615800000000, 0.0020594000000000, 0.0039217200000000 ] - [ 0.0000655700000000, 0.0000941100000000, 0.0000161400000000 ] - [ 0.0000518600000000, -0.0000314400000000, 0.0000156600000000 ] - [ -0.0001723700000000, -0.0000350800000000, -0.0001223300000000 ] - [ 0.0001040500000000, -0.0001659300000000, -0.0002525500000000 ] - [ 0.0002882600000000, 0.0043683800000000, -0.0069792400000000 ] - [ 0.0000228700000000, 0.0003230500000000, -0.0008046100000000 ] - [ -0.0000020600000000, 0.0000275200000000, 0.0000177700000000 ] - [ -0.0000001900000000, -0.0001403100000000, -0.0000224500000000 ] - [ 0.0029298900000000, -0.0033128100000000, -0.0063580900000000 ] - [ -0.0005212000000000, 0.0002155000000000, -0.0006748400000000 ] - [ 0.0277948600000000, -0.0236801900000000, 0.0394685500000000 ] - [ 0.0040684000000000, 0.0022160100000000, 0.0010729900000000 ] - [ 0.0000293000000000, 0.0000378300000000, 0.0000849400000000 ] - [ -0.0000235200000000, -0.0002354000000000, 0.0001566000000000 ] - [ -0.0004008200000000, -0.0004039200000000, -0.0005263400000000 ] - [ 0.0001967900000000, -0.0006885800000000, -0.0003764600000000 ] - [ -0.0000450100000000, -0.0005389500000000, -0.0018865300000000 ] - [ -0.0004263600000000, 0.0000274700000000, -0.0007485200000000 ] - [ -0.0078787400000000, -0.0121659600000000, 0.0261263300000000 ] - [ 0.0029272600000000, -0.0000534000000000, 0.0031160700000000 ] - [ 0.0001005900000000, 0.0003518700000000, 0.0002085000000000 ] - [ -0.0000864200000000, 0.0001365500000000, 0.0001300000000000 ] - [ 0.0014694600000000, 0.0017997100000000, -0.0000885300000000 ] - [ -0.0006522800000000, -0.0001652300000000, 0.0007895500000000 ] - [ -0.0000357100000000, 0.0000307700000000, 0.0004760500000000 ] - [ -0.0006460000000000, -0.0005442800000000, 0.0002833000000000 ] - [ -0.0016164000000000, -0.0026925100000000, -0.0047281400000000 ] - [ 0.0005283500000000, -0.0001917300000000, -0.0006981100000000 ] - [ 0.0004139200000000, 0.0002376400000000, -0.0005674500000000 ] - [ -0.0000284800000000, -0.0000088900000000, -0.0002347400000000 ] - [ -0.0012911500000000, 0.0031724900000000, 0.0004306600000000 ] - [ 0.0006959100000000, -0.0002777200000000, 0.0003306300000000 ] - [ 0.0006835500000000, -0.0007260500000000, 0.0005653000000000 ] - [ -0.0000846100000000, 0.0000866700000000, 0.0001865200000000 ] - [ -0.0000530400000000, -0.0001948600000000, -0.0018633500000000 ] - [ 0.0012068300000000, -0.0012735500000000, -0.0027829400000000 ] - [ -0.0002430900000000, 0.0002573500000000, -0.0005064200000000 ] - [ -0.0001429000000000, -0.0000579900000000, -0.0002844400000000 ] - [ -0.0012699900000000, 0.0004961400000000, -0.0020217400000000 ] - [ 0.0014647100000000, 0.0002622800000000, -0.0003904600000000 ] - [ 0.0001120300000000, -0.0009860000000000, -0.0001303900000000 ] - [ -0.0000611200000000, -0.0001044400000000, 0.0000264700000000 ] - [ -0.0006155700000000, -0.0044127400000000, 0.0016027600000000 ] - [ 0.0006403100000000, -0.0002668900000000, 0.0004597700000000 ] - [ 0.0004517100000000, -0.0005833400000000, 0.0009067300000000 ] - [ -0.0004214300000000, 0.0001686900000000, 0.0002003200000000 ] - [ 0.0001472000000000, -0.0008551600000000, -0.0040810100000000 ] - [ 0.0007228300000000, -0.0007038400000000, -0.0011223500000000 ] - [ 0.0000251700000000, -0.0003947700000000, -0.0002210800000000 ] - [ -0.0000218700000000, -0.0002193700000000, -0.0001229000000000 ] - [ -0.0004916700000000, -0.0001981500000000, 0.0008677100000000 ] - [ 0.0003437500000000, 0.0003737900000000, 0.0002685800000000 ] - [ -0.0029475900000000, -0.0035613100000000, 0.0040283100000000 ] - [ -0.0000714400000000, 0.0000256500000000, 0.0007772800000000 ] - [ 0.0330573500000000, -0.0094588900000000, -0.2209289700000000 ] - [ -0.0015279100000000, -0.0006384900000000, -0.0016487100000000 ] - [ 0.0000044500000000, 0.0001066300000000, -0.0000092300000000 ] - [ 0.0000788100000000, 0.0002060600000000, -0.0000609900000000 ] - [ -0.0001054400000000, -0.0002807200000000, 0.0002712000000000 ] - [ 0.0001273800000000, 0.0001332800000000, 0.0003922200000000 ] - [ -0.0018559100000000, 0.0007048900000000, 0.0032443300000000 ] - [ 0.0013276600000000, -0.0017258800000000, 0.0028212400000000 ] - [ 0.0020519300000000, 0.0099981700000000, -0.0196116500000000 ] - [ -0.0012700400000000, -0.0038042800000000, -0.0111436400000000 ] - [ -0.0000771500000000, 0.0000330500000000, -0.0000241200000000 ] - [ -0.0000078800000000, 0.0002784900000000, -0.0000386500000000 ] - [ 0.0001932200000000, -0.0001206000000000, 0.0004007900000000 ] - [ -0.0001986200000000, 0.0000158300000000, 0.0003252300000000 ] - [ 0.0005904200000000, 0.0000029000000000, 0.0071915500000000 ] - [ 0.0002151600000000, -0.0005383200000000, 0.0009081700000000 ] - [ -0.0235662900000000, 0.0020237400000000, 0.0245152600000000 ] - [ 0.0018360300000000, -0.0008776000000000, 0.0007668400000000 ] - [ 0.0000034600000000, 0.0001703300000000, -0.0000728000000000 ] - [ -0.0000079300000000, 0.0003512200000000, -0.0000332400000000 ] - [ -0.0000199800000000, -0.0002894800000000, 0.0001772100000000 ] - [ 0.0000064200000000, 0.0002083400000000, 0.0002769000000000 ] - [ 0.0051923200000000, -0.0140258100000000, 0.0095875700000000 ] - [ -0.0012418000000000, -0.0024975100000000, 0.0008239900000000 ] - [ -0.0051861700000000, -0.0089388100000000, 0.0045701100000000 ] - [ 0.0001164400000000, 0.0011371700000000, -0.0016796900000000 ] - [ -0.0005033000000000, 0.0004428800000000, -0.0004278900000000 ] - [ 0.0004256800000000, 0.0003764500000000, -0.0002587400000000 ] - [ 0.0023303700000000, 0.0021418100000000, 0.0002830500000000 ] - [ -0.0011550500000000, 0.0010501600000000, 0.0001989500000000 ] - [ 0.0000111300000000, -0.0005914800000000, 0.0012953300000000 ] - [ 0.0000791800000000, -0.0001320600000000, 0.0002714000000000 ] - [ -0.0006427200000000, -0.0012191500000000, -0.0011132000000000 ] - [ -0.0005735600000000, 0.0015062700000000, -0.0012661100000000 ] - [ 0.0009200000000000, -0.0003239200000000, -0.0012651900000000 ] - [ 0.0012037500000000, 0.0008118200000000, -0.0011112100000000 ] - [ 0.0021520300000000, -0.0015908400000000, 0.0075640600000000 ] - [ -0.0009050900000000, -0.0000592800000000, 0.0009168300000000 ] - [ -0.0004048900000000, 0.0000404300000000, 0.0005019100000000 ] - [ -0.0000012900000000, -0.0001472200000000, 0.0002102500000000 ] - [ 0.0019611900000000, -0.0000274000000000, -0.0029060400000000 ] - [ -0.0007080800000000, 0.0002653900000000, -0.0002429100000000 ] - [ -0.0019101300000000, 0.0015765800000000, -0.0029047400000000 ] - [ 0.0000932600000000, -0.0000159700000000, -0.0002429200000000 ] - [ -0.0023536400000000, -0.0001757300000000, 0.0028531700000000 ] - [ 0.0007839900000000, -0.0001343100000000, 0.0028529100000000 ] - [ 0.0000766900000000, -0.0002556300000000, 0.0003471900000000 ] - [ 0.0003263800000000, 0.0001765500000000, 0.0003468800000000 ] - [ 0.0019694600000000, -0.0010602400000000, 0.0004619900000000 ] - [ -0.0013347200000000, -0.0003717800000000, 0.0000964200000000 ] - [ -0.0000438200000000, 0.0019914900000000, -0.0008272200000000 ] - [ 0.0000448100000000, 0.0004312600000000, -0.0002711800000000 ] - [ -0.0042521700000000, 0.0085346000000000, 0.0078630700000000 ] - [ -0.0006562900000000, 0.0007418800000000, 0.0002800800000000 ] - [ -0.0002416500000000, -0.0002633700000000, 0.0000700600000000 ] - [ 0.0002279500000000, -0.0005080400000000, 0.0001926300000000 ] - [ 0.0001074600000000, 0.0001286900000000, -0.0003818400000000 ] - [ -0.0000760200000000, 0.0000183300000000, -0.0002691800000000 ] - [ 0.0209670400000000, 0.0168827400000000, 0.0042325600000000 ] - [ -0.0023606700000000, 0.0018866800000000, -0.0006009300000000 ] - [ -0.0086697400000000, -0.0028318900000000, 0.0139661900000000 ] - [ 0.0018486900000000, 0.0005130900000000, 0.0014311200000000 ] - [ 0.0000978300000000, 0.0000468900000000, -0.0000473300000000 ] - [ -0.0001033100000000, -0.0000962500000000, -0.0000568900000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0034692900000000, -0.0030855400000000, 0.0059793000000000 ] - [ 0.0001855600000000, -0.0001557100000000, 0.0003141300000000 ] - [ -0.0001461200000000, 0.0001695400000000, 0.0001166600000000 ] - [ 0.0001391300000000, 0.0002425300000000, 0.0000709700000000 ] - [ 0.0005977800000000, -0.0002649200000000, -0.0008797600000000 ] - [ -0.0004874600000000, 0.0005015300000000, -0.0000651000000000 ] - [ -0.0001406800000000, -0.0032668700000000, -0.0003801000000000 ] - [ 0.0001909900000000, -0.0006589700000000, -0.0002187800000000 ] - [ 0.0003335700000000, -0.0001108800000000, 0.0002418600000000 ] - [ -0.0002571800000000, -0.0001063000000000, 0.0001728100000000 ] - [ 0.0024324300000000, 0.0030956300000000, 0.0037279700000000 ] - [ -0.0006153700000000, 0.0005370800000000, 0.0005792400000000 ] - [ 0.0485144900000000, -0.0080631200000000, -0.0514388900000000 ] - [ 0.0012991400000000, 0.0021047200000000, -0.0011905700000000 ] - [ -0.0000087500000000, -0.0000446300000000, 0.0000218000000000 ] - [ 0.0000071100000000, -0.0001845900000000, 0.0000165000000000 ] - [ -0.0044929000000000, -0.0325782400000000, -0.0821115400000000 ] - [ -0.0006790500000000, -0.0005675800000000, -0.0010954400000000 ] - [ -0.0000470400000000, 0.0000261200000000, -0.0001636900000000 ] - [ -0.0000843100000000, 0.0000407900000000, -0.0001690000000000 ] - [ -0.0000077300000000, -0.0000971400000000, -0.0000080600000000 ] - [ 0.0002007800000000, 0.0001544200000000, 0.0000985900000000 ] - [ 0.0016149700000000, -0.0011840000000000, 0.0033310200000000 ] - [ -0.0014363100000000, -0.0024162400000000, 0.0030665800000000 ] - [ -0.0060974500000000, 0.0020517700000000, -0.0035795200000000 ] - [ 0.0063090600000000, -0.0019798600000000, -0.0040701900000000 ] - [ 0.0000587700000000, -0.0000261800000000, -0.0001646900000000 ] - [ 0.0000747300000000, 0.0000982200000000, -0.0001665200000000 ] - [ 0.0000481500000000, -0.0000360800000000, -0.0000230500000000 ] - [ -0.0002291400000000, 0.0000958200000000, 0.0001029800000000 ] - [ -0.0004198600000000, -0.0044037900000000, 0.0068101800000000 ] - [ -0.0001442900000000, -0.0003931400000000, 0.0006603100000000 ] - [ 0.0000009300000000, -0.0000440300000000, 0.0001540900000000 ] - [ 0.0000011500000000, 0.0001272800000000, 0.0001991400000000 ] - [ -0.0029203100000000, 0.0033063500000000, 0.0065217300000000 ] - [ 0.0005239700000000, -0.0002238500000000, 0.0008516200000000 ] - [ -0.0267322100000000, 0.0229081200000000, -0.0390069900000000 ] - [ -0.0040693700000000, -0.0022097900000000, -0.0009082000000000 ] - [ -0.0000287800000000, -0.0000277000000000, 0.0000910700000000 ] - [ 0.0000237700000000, 0.0002456000000000, 0.0000203400000000 ] - [ 0.0003967800000000, -0.0001051400000000, 0.0005036400000000 ] - [ -0.0001967100000000, 0.0001921400000000, 0.0003557200000000 ] - [ 0.0000379900000000, 0.0000492500000000, 0.0018677000000000 ] - [ 0.0004252800000000, -0.0005244600000000, 0.0007273800000000 ] - [ 0.0079854100000000, 0.0127365500000000, -0.0260955100000000 ] - [ -0.0029146600000000, 0.0005531600000000, -0.0031424700000000 ] - [ -0.0001011200000000, 0.0001415800000000, -0.0002294900000000 ] - [ 0.0000867800000000, 0.0003578900000000, -0.0001509900000000 ] - [ -0.0015822700000000, -0.0017103300000000, -0.0000794300000000 ] - [ 0.0005285600000000, 0.0002315000000000, -0.0009416300000000 ] - [ -0.0000875800000000, 0.0000368900000000, -0.0006275600000000 ] - [ 0.0005188600000000, 0.0006114900000000, -0.0004337700000000 ] - [ 0.0017504200000000, 0.0025942000000000, 0.0045671600000000 ] - [ -0.0004029200000000, 0.0001241700000000, 0.0005557200000000 ] - [ -0.0002904000000000, -0.0003091400000000, 0.0004214900000000 ] - [ 0.0001542300000000, -0.0000599200000000, 0.0000861900000000 ] - [ 0.0014051000000000, -0.0031003700000000, -0.0006001000000000 ] - [ -0.0005683200000000, 0.0003448900000000, -0.0004814200000000 ] - [ -0.0005591200000000, 0.0007924300000000, -0.0007167000000000 ] - [ 0.0002101100000000, -0.0000183900000000, -0.0003348000000000 ] - [ -0.0000877700000000, 0.0001216300000000, 0.0017267500000000 ] - [ -0.0013225200000000, 0.0012089600000000, 0.0026481900000000 ] - [ 0.0001196700000000, -0.0003280300000000, 0.0003605900000000 ] - [ 0.0000173700000000, -0.0000117200000000, 0.0001356900000000 ] - [ 0.0012811400000000, -0.0005202500000000, 0.0021927200000000 ] - [ -0.0014723300000000, -0.0002798400000000, 0.0005618800000000 ] - [ -0.0001121100000000, 0.0009697400000000, 0.0003028700000000 ] - [ 0.0000610400000000, 0.0000934500000000, 0.0001500600000000 ] - [ 0.0006124100000000, 0.0044163500000000, -0.0014184600000000 ] - [ -0.0006387000000000, 0.0002839500000000, -0.0002827100000000 ] - [ -0.0004549200000000, 0.0005932600000000, -0.0007298100000000 ] - [ 0.0004243700000000, -0.0001583000000000, -0.0000252600000000 ] - [ -0.0001317300000000, 0.0003590900000000, 0.0040489800000000 ] - [ -0.0007302800000000, 0.0002109600000000, 0.0011106100000000 ] - [ -0.0000259800000000, -0.0001075200000000, 0.0001994200000000 ] - [ 0.0000215000000000, -0.0002774500000000, 0.0001017800000000 ] - [ 0.0004910800000000, 0.0006928800000000, -0.0008890200000000 ] - [ -0.0003428600000000, 0.0001253600000000, -0.0002904900000000 ] - [ 0.0029419200000000, 0.0040588400000000, -0.0040608000000000 ] - [ 0.0000758300000000, 0.0004709500000000, -0.0007997600000000 ] - [ -0.0318763000000000, 0.0133830600000000, 0.2253164100000000 ] - [ 0.0016788000000000, 0.0009253900000000, 0.0017968600000000 ] - [ 0.0001573900000000, 0.0001829200000000, 0.0001462600000000 ] - [ 0.0000814300000000, 0.0000821700000000, 0.0001979800000000 ] - [ -0.0000520500000000, -0.0000015200000000, -0.0001335100000000 ] - [ -0.0002902700000000, -0.0004181100000000, -0.0002565800000000 ] - [ 0.0017019300000000, -0.0009926600000000, -0.0031122000000000 ] - [ -0.0014888600000000, 0.0014288900000000, -0.0026805900000000 ] - [ -0.0024507800000000, -0.0097031400000000, 0.0197526600000000 ] - [ 0.0011656400000000, 0.0040902000000000, 0.0113071300000000 ] - [ -0.0000843700000000, 0.0002563800000000, 0.0001614500000000 ] - [ -0.0001526700000000, 0.0000101100000000, 0.0001758000000000 ] - [ -0.0000325300000000, -0.0001601600000000, -0.0002619400000000 ] - [ 0.0003591100000000, -0.0003011900000000, -0.0001891200000000 ] - [ -0.0004259800000000, -0.0003029800000000, -0.0070219500000000 ] - [ -0.0000570900000000, 0.0002485700000000, -0.0007735100000000 ] - [ 0.0237224700000000, -0.0016687700000000, -0.0246503300000000 ] - [ -0.0018477700000000, 0.0013488800000000, -0.0006857500000000 ] - [ -0.0000032800000000, 0.0003054100000000, 0.0001588800000000 ] - [ 0.0000076000000000, 0.0001242600000000, 0.0001192200000000 ] - [ 0.0000218900000000, -0.0001812800000000, -0.0000944000000000 ] - [ -0.0000070400000000, -0.0006801400000000, -0.0001918300000000 ] - [ -0.0051101000000000, 0.0135026100000000, -0.0095582800000000 ] - [ 0.0012360300000000, 0.0020237400000000, -0.0007436300000000 ] - [ 0.0052317900000000, 0.0091958300000000, -0.0047847900000000 ] - [ -0.0001195400000000, -0.0009156100000000, 0.0013942700000000 ] - [ 0.0005026500000000, -0.0002222200000000, 0.0001418500000000 ] - [ -0.0004236200000000, -0.0001567600000000, -0.0000295100000000 ] - [ -0.0023079400000000, -0.0023315500000000, -0.0005861400000000 ] - [ 0.0011515500000000, -0.0012669200000000, -0.0004900600000000 ] - [ -0.0000108500000000, 0.0003731400000000, -0.0015937500000000 ] - [ -0.0000786000000000, -0.0000854200000000, -0.0005610200000000 ] - [ 0.0008010000000000, 0.0014928200000000, 0.0012441000000000 ] - [ 0.0007346300000000, -0.0012185800000000, 0.0014054900000000 ] - [ -0.0007645600000000, 0.0006203800000000, 0.0014062200000000 ] - [ -0.0010400100000000, -0.0005236400000000, 0.0012459200000000 ] - [ -0.0023271100000000, 0.0013049100000000, -0.0074132700000000 ] - [ 0.0007442100000000, -0.0002283900000000, -0.0007852900000000 ] - [ 0.0002434900000000, -0.0003260900000000, -0.0003663400000000 ] - [ -0.0001600600000000, -0.0001389700000000, -0.0000729200000000 ] - [ -0.0021167400000000, 0.0002996200000000, 0.0030414900000000 ] - [ 0.0005434700000000, 0.0000210400000000, 0.0003812200000000 ] - [ 0.0017560200000000, -0.0012756200000000, 0.0030423500000000 ] - [ -0.0002576100000000, 0.0003060500000000, 0.0003810500000000 ] - [ 0.0025432800000000, -0.0001120000000000, -0.0027210800000000 ] - [ -0.0006416600000000, -0.0001482400000000, -0.0027214400000000 ] - [ 0.0000845400000000, -0.0000303300000000, -0.0002107300000000 ] - [ -0.0001646100000000, -0.0004619500000000, -0.0002106500000000 ] - [ -0.0019679500000000, 0.0015460600000000, -0.0003647900000000 ] - [ 0.0013289800000000, 0.0008489100000000, -0.0000018300000000 ] - [ 0.0000428700000000, -0.0015185300000000, 0.0009155300000000 ] - [ -0.0000463000000000, 0.0000424900000000, 0.0003586400000000 ] - [ 0.0041799800000000, -0.0089593400000000, -0.0077947400000000 ] - [ 0.0006632300000000, -0.0012246700000000, -0.0002128100000000 ] - [ 0.0002431700000000, -0.0002071400000000, 0.0000154900000000 ] - [ -0.0002294200000000, 0.0000371000000000, -0.0001083000000000 ] - [ -0.0001070700000000, 0.0000921600000000, 0.0000955200000000 ] - [ 0.0000758700000000, 0.0002001600000000, -0.0000175800000000 ] - [ -0.0209716800000000, -0.0167340300000000, -0.0045414200000000 ] - [ 0.0023612000000000, -0.0016789100000000, 0.0003163100000000 ] - [ 0.0085344900000000, 0.0025620800000000, -0.0141682000000000 ] - [ -0.0018549400000000, -0.0007357000000000, -0.0017366200000000 ] - [ -0.0000990200000000, -0.0002616300000000, -0.0002420900000000 ] - [ 0.0001033200000000, -0.0001201600000000, -0.0002322600000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0197600800000000, -0.0001073500000000, 0.0001719200000000 ] - [ -0.0018723300000000, 0.0001072300000000, 0.0000366600000000 ] - [ 0.0006067200000000, 0.0001080800000000, 0.0000378400000000 ] - [ -0.0005961900000000, 0.0001100400000000, 0.0000372200000000 ] - [ 0.0003435500000000, -0.0001065700000000, 0.0000383900000000 ] - [ -0.0004390700000000, -0.0001094500000000, 0.0000375300000000 ] - [ 0.0016777600000000, -0.0001120500000000, 0.0000372500000000 ] - [ -0.0015218100000000, -0.0001087500000000, 0.0000384200000000 ] - [ 0.0000272800000000, 0.0002723100000000, 0.0000367900000000 ] - [ 0.0000295200000000, -0.0000556300000000, 0.0000371600000000 ] - [ -0.0025266100000000, -0.0043551400000000, -0.0025067000000000 ] - [ -0.0025224400000000, 0.0046024500000000, 0.0025837100000000 ] - [ -0.0012862700000000, 0.0019930500000000, 0.0042501500000000 ] - [ -0.0012725600000000, -0.0021990000000000, -0.0041587000000000 ] - [ -0.0000009000000000, -0.0003217600000000, 0.0000356400000000 ] - [ 0.0000006400000000, 0.0001038600000000, 0.0000397600000000 ] - [ 0.0640058100000000, 0.0130971500000000, -0.0291915100000000 ] - [ -0.0076236700000000, -0.0008461700000000, -0.0003086200000000 ] - [ 0.0000698600000000, 0.0000627200000000, -0.0000943600000000 ] - [ -0.0001894600000000, 0.0000107500000000, -0.0000508600000000 ] - [ 0.0001814300000000, 0.0000087200000000, -0.0000604100000000 ] - [ -0.0000688100000000, -0.0000889500000000, -0.0000831900000000 ] - [ 0.0021386200000000, 0.0006932600000000, 0.0002939000000000 ] - [ -0.0017501000000000, -0.0006079900000000, -0.0005408000000000 ] - [ 0.0676357200000000, -0.0139162600000000, 0.0319197200000000 ] - [ -0.0075087600000000, 0.0009197500000000, 0.0001440000000000 ] - [ 0.0001915300000000, 0.0000082100000000, -0.0000525500000000 ] - [ -0.0000690600000000, 0.0000606200000000, -0.0000978200000000 ] - [ 0.0000584200000000, -0.0000779100000000, -0.0000860900000000 ] - [ -0.0001893200000000, 0.0000179000000000, -0.0000646200000000 ] - [ 0.0019914600000000, -0.0007622500000000, -0.0004554400000000 ] - [ -0.0018689000000000, 0.0005355200000000, 0.0004025000000000 ] - [ 0.0001315100000000, -0.0000071600000000, 0.0000860100000000 ] - [ -0.0001164700000000, -0.0000066700000000, 0.0000870900000000 ] - [ 0.0200188700000000, 0.0003326000000000, 0.0003870100000000 ] - [ -0.0031727600000000, -0.0000080600000000, 0.0000859600000000 ] - [ 0.0087669000000000, 0.0000032400000000, 0.0000819500000000 ] - [ -0.0028553700000000, 0.0000070000000000, 0.0000844300000000 ] - [ 0.0001512300000000, 0.0000074900000000, 0.0000863800000000 ] - [ -0.0001463400000000, 0.0000069200000000, 0.0000869000000000 ] - [ 0.0000691200000000, -0.0002405100000000, -0.0000138900000000 ] - [ -0.0003619200000000, -0.0002432100000000, -0.0000124400000000 ] - [ 0.0016521200000000, -0.0002680800000000, -0.0000290400000000 ] - [ -0.0027078200000000, -0.0002435900000000, -0.0000092000000000 ] - [ 0.0115930200000000, 0.0002621600000000, 0.0000108900000000 ] - [ -0.0024698100000000, 0.0002442200000000, -0.0000144000000000 ] - [ 0.0004335400000000, 0.0002426000000000, -0.0000125800000000 ] - [ -0.0004205800000000, 0.0002436000000000, -0.0000130300000000 ] - [ 0.0006629900000000, 0.0000629800000000, 0.0005103100000000 ] - [ -0.0004679200000000, 0.0002290400000000, -0.0000974000000000 ] - [ 0.0013932500000000, 0.0014264900000000, -0.0004023300000000 ] - [ -0.0016421600000000, -0.0012913300000000, 0.0003205400000000 ] - [ 0.0017517000000000, 0.0008753500000000, 0.0012755300000000 ] - [ -0.0013404200000000, -0.0013446400000000, -0.0004843500000000 ] - [ 0.0004596600000000, -0.0001350700000000, -0.0001619000000000 ] - [ -0.0003455400000000, 0.0000722900000000, 0.0000049200000000 ] - [ 0.0007731500000000, 0.0000140500000000, -0.0006584500000000 ] - [ -0.0003452700000000, -0.0001614600000000, -0.0000526700000000 ] - [ 0.0015070400000000, -0.0013575500000000, 0.0002504500000000 ] - [ -0.0015209100000000, 0.0013643600000000, -0.0004735300000000 ] - [ 0.0016409400000000, -0.0009488800000000, -0.0014223900000000 ] - [ -0.0014610200000000, 0.0012702900000000, 0.0003455200000000 ] - [ 0.0003437900000000, 0.0000594600000000, 0.0000156100000000 ] - [ -0.0004689400000000, -0.0001408800000000, -0.0001504400000000 ] - [ 0.0015053000000000, 0.0014790100000000, 0.0001890200000000 ] - [ 0.0015058200000000, -0.0015067500000000, -0.0000157900000000 ] - [ 0.0000987300000000, -0.0017304300000000, -0.0002211600000000 ] - [ 0.0001020900000000, 0.0017253600000000, 0.0003939600000000 ] - [ 0.0001132500000000, 0.0010450000000000, -0.0000802800000000 ] - [ 0.0001166800000000, -0.0010284000000000, 0.0002519800000000 ] - [ 0.0000502500000000, -0.0012750400000000, 0.0010986400000000 ] - [ 0.0000546000000000, 0.0012877600000000, -0.0009253800000000 ] - [ -0.0009628400000000, 0.0014548000000000, -0.0007461600000000 ] - [ -0.0009639900000000, -0.0019515300000000, 0.0007470900000000 ] - [ -0.0000011000000000, -0.0005510200000000, -0.0001828000000000 ] - [ 0.0000006100000000, 0.0000651500000000, 0.0001593700000000 ] - [ 0.0000171500000000, 0.0004152200000000, -0.0001084400000000 ] - [ 0.0000195100000000, 0.0000726300000000, 0.0000822600000000 ] - [ -0.0031430700000000, -0.0052923900000000, 0.0028182500000000 ] - [ -0.0031339000000000, 0.0057666300000000, -0.0028492800000000 ] - [ -0.0074577600000000, -0.0104850000000000, -0.0235645200000000 ] - [ 0.0052346700000000, 0.0012288200000000, 0.0019150600000000 ] - [ -0.0001668700000000, 0.0002314100000000, 0.0000727800000000 ] - [ 0.0003258700000000, 0.0000547900000000, 0.0000615900000000 ] - [ -0.0002806500000000, -0.0001680100000000, 0.0000892700000000 ] - [ 0.0001233500000000, -0.0002049000000000, 0.0000626700000000 ] - [ -0.0036049800000000, -0.0054579000000000, -0.0050809300000000 ] - [ 0.0040972800000000, -0.0007086600000000, 0.0013021300000000 ] - [ -0.0076650400000000, 0.0107663300000000, 0.0237224600000000 ] - [ 0.0050841700000000, -0.0009418800000000, -0.0017688300000000 ] - [ -0.0003285900000000, 0.0000553700000000, 0.0000660600000000 ] - [ 0.0001672400000000, 0.0002309300000000, 0.0000774900000000 ] - [ -0.0001166300000000, -0.0001210800000000, 0.0000480800000000 ] - [ 0.0002822000000000, -0.0000804000000000, 0.0000755600000000 ] - [ -0.0033422700000000, 0.0051817700000000, 0.0052212000000000 ] - [ 0.0042696500000000, 0.0004284100000000, -0.0011755800000000 ] - [ -0.1994025100000000, 0.0010533900000000, -0.0033748000000000 ] - [ 0.0061710600000000, 0.0002385300000000, 0.0000448300000000 ] - [ -0.0001455300000000, 0.0002372100000000, 0.0000428600000000 ] - [ 0.0001363900000000, 0.0002367600000000, 0.0000437600000000 ] - [ -0.0001638700000000, -0.0002388900000000, 0.0000425800000000 ] - [ 0.0001448500000000, -0.0002373800000000, 0.0000431400000000 ] - [ -0.0028709500000000, -0.0002359000000000, 0.0000473500000000 ] - [ 0.0024897000000000, -0.0002374600000000, 0.0000404200000000 ] - [ -0.0034781600000000, 0.0000726700000000, -0.0001320100000000 ] - [ 0.0009144100000000, 0.0001108400000000, -0.0001423100000000 ] - [ -0.0018252700000000, 0.0001108900000000, -0.0001451700000000 ] - [ 0.0017302800000000, 0.0001069800000000, -0.0001450000000000 ] - [ -0.0006575600000000, -0.0001105400000000, -0.0001436400000000 ] - [ 0.0014225000000000, -0.0001072800000000, -0.0001463600000000 ] - [ -0.0005352300000000, -0.0001030400000000, -0.0001419600000000 ] - [ 0.0006029900000000, -0.0001107900000000, -0.0001480300000000 ] - [ -0.0003874500000000, 0.0004845200000000, 0.0000257500000000 ] - [ 0.0005365400000000, -0.0002871100000000, 0.0001159400000000 ] - [ -0.0021625700000000, -0.0028864700000000, 0.0020373500000000 ] - [ 0.0025892900000000, 0.0019985500000000, -0.0012614100000000 ] - [ -0.0013423400000000, -0.0099635000000000, 0.0042548000000000 ] - [ 0.0023272000000000, 0.0018003900000000, 0.0007265800000000 ] - [ -0.0007738100000000, 0.0004171300000000, 0.0003093000000000 ] - [ 0.0006121600000000, -0.0007482900000000, -0.0001603300000000 ] - [ -0.0005434300000000, -0.0002031500000000, 0.0001122900000000 ] - [ 0.0003729400000000, 0.0005737400000000, 0.0000246200000000 ] - [ -0.0023148300000000, 0.0031799600000000, -0.0019000000000000 ] - [ 0.0024237100000000, -0.0017109800000000, 0.0014028300000000 ] - [ -0.0012074800000000, 0.0097209200000000, -0.0041771800000000 ] - [ 0.0024768000000000, -0.0020765200000000, -0.0005929300000000 ] - [ -0.0006188400000000, -0.0007030700000000, -0.0001750800000000 ] - [ 0.0007724200000000, 0.0004589000000000, 0.0002965800000000 ] - [ -0.0002284300000000, -0.0004887700000000, 0.0000535000000000 ] - [ -0.0002360400000000, 0.0009721000000000, 0.0000398100000000 ] - [ -0.0002267700000000, 0.0034576000000000, -0.0010962900000000 ] - [ -0.0002384800000000, -0.0029962000000000, 0.0012018100000000 ] - [ -0.0005808000000000, -0.0032817700000000, -0.0003541600000000 ] - [ -0.0005868400000000, 0.0028087200000000, 0.0004302800000000 ] - [ -0.0000065200000000, 0.0003046200000000, -0.0001754200000000 ] - [ -0.0000109100000000, -0.0007790800000000, 0.0002603100000000 ] - [ 0.0000071400000000, 0.0000488700000000, -0.0001487400000000 ] - [ 0.0000060200000000, 0.0001675900000000, -0.0001410000000000 ] - [ 0.0219158500000000, 0.0143357600000000, -0.0012617000000000 ] - [ 0.0220262300000000, -0.0141913500000000, 0.0010960600000000 ] - [ -0.0000198300000000, 0.0019928400000000, -0.0001256300000000 ] - [ -0.0000348500000000, -0.0022233900000000, -0.0001860400000000 ] - [ 0.0000019000000000, 0.0000126700000000, -0.0001483800000000 ] - [ 0.0000005600000000, -0.0002306500000000, -0.0001432500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0901497900000000, -0.0350310000000000 ] - [ 0.0000000000000000, 0.0022356800000000, -0.0005922700000000 ] - [ 0.0000000000000000, -0.0020517400000000, 0.0002567500000000 ] - [ 0.0000000000000000, -0.0014028700000000, 0.0001539300000000 ] - [ 0.0000000000000000, -0.0023266200000000, -0.0004833900000000 ] - [ 0.0000000000000000, -0.0007238100000000, -0.0001197700000000 ] - [ 0.0000000000000000, -0.0008913000000000, -0.0001611300000000 ] - [ 0.0000000000000000, -0.0000142000000000, 0.0001012400000000 ] - [ 0.0006706600000000, -0.0017806600000000, 0.0002062700000000 ] - [ -0.0006706600000000, -0.0017806600000000, 0.0002062700000000 ] - [ -0.0060817700000000, -0.0018089100000000, -0.0005444900000000 ] - [ 0.0060817700000000, -0.0018089100000000, -0.0005444900000000 ] - [ 0.0005640200000000, 0.0035591300000000, 0.0017669800000000 ] - [ -0.0005640200000000, 0.0035591300000000, 0.0017669800000000 ] - [ -0.0000163200000000, -0.0016820000000000, -0.0001497000000000 ] - [ 0.0000163200000000, -0.0016820000000000, -0.0001497000000000 ] - [ 0.0112105600000000, 0.0258154500000000, -0.0049125900000000 ] - [ 0.0018503700000000, 0.0023649500000000, 0.0007799900000000 ] - [ -0.0005177400000000, -0.0015977300000000, -0.0003220900000000 ] - [ -0.0005526900000000, -0.0013860500000000, -0.0003908800000000 ] - [ -0.0007664900000000, -0.0018660200000000, 0.0002244700000000 ] - [ -0.0000192900000000, -0.0011846300000000, 0.0003517500000000 ] - [ 0.0039036000000000, 0.0028708700000000, -0.0060077600000000 ] - [ -0.0002718600000000, 0.0021019900000000, -0.0013064000000000 ] - [ -0.0112105600000000, 0.0258154500000000, -0.0049125900000000 ] - [ -0.0018503700000000, 0.0023649500000000, 0.0007799900000000 ] - [ 0.0005177400000000, -0.0015977300000000, -0.0003220900000000 ] - [ 0.0005526900000000, -0.0013860500000000, -0.0003908800000000 ] - [ 0.0007664900000000, -0.0018660200000000, 0.0002244700000000 ] - [ 0.0000192900000000, -0.0011846300000000, 0.0003517500000000 ] - [ -0.0039036000000000, 0.0028708700000000, -0.0060077600000000 ] - [ 0.0002718600000000, 0.0021019900000000, -0.0013064000000000 ] - [ 0.0000000000000000, -0.0022851000000000, -0.0005894800000000 ] - [ 0.0000000000000000, -0.0014060300000000, -0.0001502400000000 ] - [ 0.0000000000000000, 0.0966149800000000, 0.0626252800000000 ] - [ 0.0000000000000000, 0.0026003900000000, 0.0000638500000000 ] - [ 0.0000000000000000, 0.0058138600000000, -0.0004224300000000 ] - [ 0.0000000000000000, 0.0015348500000000, -0.0001052600000000 ] - [ 0.0000000000000000, -0.0020069300000000, 0.0006522800000000 ] - [ 0.0000000000000000, -0.0012354500000000, 0.0004368800000000 ] - [ 0.0000000000000000, -0.0034694200000000, 0.0000504900000000 ] - [ 0.0000000000000000, -0.0008922400000000, -0.0000511200000000 ] - [ 0.0000000000000000, -0.0074294900000000, -0.0052392500000000 ] - [ 0.0000000000000000, -0.0004841900000000, -0.0012423800000000 ] - [ 0.0000000000000000, 0.0018547400000000, -0.0137936600000000 ] - [ 0.0000000000000000, 0.0020517600000000, -0.0004654600000000 ] - [ 0.0000000000000000, -0.0017781100000000, 0.0006155000000000 ] - [ 0.0000000000000000, -0.0012332900000000, 0.0004222400000000 ] - [ -0.0032143200000000, -0.0044250700000000, -0.0026939400000000 ] - [ 0.0010516800000000, 0.0000643200000000, -0.0005216000000000 ] - [ 0.0002581500000000, -0.0018635300000000, 0.0003138900000000 ] - [ -0.0009170100000000, -0.0012329300000000, 0.0005560800000000 ] - [ 0.0042775900000000, -0.0014318500000000, 0.0053211600000000 ] - [ -0.0007896200000000, 0.0004146600000000, 0.0006869600000000 ] - [ -0.0009025900000000, -0.0019509800000000, -0.0002698600000000 ] - [ 0.0000031200000000, -0.0010546000000000, -0.0001683200000000 ] - [ 0.0032143200000000, -0.0044250700000000, -0.0026939400000000 ] - [ -0.0010516800000000, 0.0000643200000000, -0.0005216000000000 ] - [ -0.0002581500000000, -0.0018635300000000, 0.0003138900000000 ] - [ 0.0009170100000000, -0.0012329300000000, 0.0005560800000000 ] - [ -0.0042775900000000, -0.0014318500000000, 0.0053211600000000 ] - [ 0.0007896200000000, 0.0004146600000000, 0.0006869600000000 ] - [ 0.0009025900000000, -0.0019509800000000, -0.0002698600000000 ] - [ -0.0000031200000000, -0.0010546000000000, -0.0001683200000000 ] - [ 0.0063307800000000, -0.0015354400000000, 0.0008487700000000 ] - [ -0.0063307800000000, -0.0015354400000000, 0.0008487700000000 ] - [ -0.0002268600000000, -0.0020265400000000, -0.0004709300000000 ] - [ 0.0002268600000000, -0.0020265400000000, -0.0004709300000000 ] - [ 0.0014041500000000, 0.0002179900000000, 0.0001990600000000 ] - [ -0.0014041500000000, 0.0002179900000000, 0.0001990600000000 ] - [ -0.0005825900000000, -0.0011027000000000, 0.0004800400000000 ] - [ 0.0005825900000000, -0.0011027000000000, 0.0004800400000000 ] - [ 0.0040906500000000, 0.0041820700000000, 0.0030733700000000 ] - [ -0.0040906500000000, 0.0041820700000000, 0.0030733700000000 ] - [ -0.0001117900000000, -0.0021220500000000, -0.0005006700000000 ] - [ 0.0001117900000000, -0.0021220500000000, -0.0005006700000000 ] - [ 0.0009129900000000, -0.0014088500000000, -0.0000629800000000 ] - [ -0.0009129900000000, -0.0014088500000000, -0.0000629800000000 ] - [ -0.0007860000000000, 0.0006806300000000, 0.0010470300000000 ] - [ 0.0007860000000000, 0.0006806300000000, 0.0010470300000000 ] - [ -0.0072374900000000, -0.0127857400000000, 0.0018790100000000 ] - [ 0.0000268800000000, -0.0017884600000000, -0.0010513200000000 ] - [ 0.0000354100000000, 0.0020239800000000, 0.0000010500000000 ] - [ 0.0000599400000000, 0.0015462300000000, 0.0001817100000000 ] - [ 0.0005458600000000, 0.0024068000000000, 0.0001211100000000 ] - [ -0.0007817800000000, 0.0009841000000000, -0.0003766900000000 ] - [ -0.0142005800000000, 0.0109801500000000, 0.0137832400000000 ] - [ 0.0021334500000000, -0.0022741100000000, 0.0023262600000000 ] - [ 0.0072374900000000, -0.0127857400000000, 0.0018790100000000 ] - [ -0.0000268800000000, -0.0017884600000000, -0.0010513200000000 ] - [ -0.0000354100000000, 0.0020239800000000, 0.0000010500000000 ] - [ -0.0000599400000000, 0.0015462300000000, 0.0001817100000000 ] - [ -0.0005458600000000, 0.0024068000000000, 0.0001211100000000 ] - [ 0.0007817800000000, 0.0009841000000000, -0.0003766900000000 ] - [ 0.0142005800000000, 0.0109801500000000, 0.0137832400000000 ] - [ -0.0021334500000000, -0.0022741100000000, 0.0023262600000000 ] - [ 0.0000000000000000, -0.2587989600000000, -0.0169348800000000 ] - [ 0.0000000000000000, -0.0039959500000000, 0.0008204200000000 ] - [ 0.0000000000000000, 0.0031765600000000, -0.0001286900000000 ] - [ 0.0000000000000000, 0.0024704000000000, -0.0001451600000000 ] - [ 0.0000000000000000, 0.0028167600000000, 0.0000371200000000 ] - [ 0.0000000000000000, 0.0013325700000000, -0.0000595000000000 ] - [ 0.0000000000000000, -0.0024892400000000, 0.0036072000000000 ] - [ 0.0000000000000000, -0.0017910100000000, 0.0008509200000000 ] - [ 0.0000000000000000, 0.0240836800000000, 0.0091367800000000 ] - [ 0.0000000000000000, -0.0014858700000000, 0.0005726900000000 ] - [ 0.0000000000000000, 0.0034546800000000, -0.0002212900000000 ] - [ 0.0000000000000000, 0.0021830900000000, -0.0001357200000000 ] - [ 0.0000000000000000, 0.0034709800000000, -0.0023083700000000 ] - [ 0.0000000000000000, 0.0002457100000000, -0.0002260300000000 ] - [ 0.0000000000000000, 0.0035231500000000, 0.0017842200000000 ] - [ 0.0000000000000000, 0.0011355600000000, 0.0003487900000000 ] - [ 0.0017421800000000, 0.0022905100000000, 0.0018283300000000 ] - [ -0.0007529300000000, 0.0006654200000000, 0.0002629000000000 ] - [ -0.0015488200000000, 0.0014929100000000, -0.0012306600000000 ] - [ 0.0006860100000000, 0.0005876000000000, -0.0005418000000000 ] - [ -0.0134271500000000, 0.0018280600000000, -0.0086831500000000 ] - [ 0.0026183200000000, -0.0019474600000000, -0.0009165800000000 ] - [ 0.0001471700000000, 0.0019583600000000, 0.0000951400000000 ] - [ -0.0004431900000000, 0.0014776500000000, 0.0003405000000000 ] - [ -0.0017421800000000, 0.0022905100000000, 0.0018283300000000 ] - [ 0.0007529300000000, 0.0006654200000000, 0.0002629000000000 ] - [ 0.0015488200000000, 0.0014929100000000, -0.0012306600000000 ] - [ -0.0006860100000000, 0.0005876000000000, -0.0005418000000000 ] - [ 0.0134271500000000, 0.0018280600000000, -0.0086831500000000 ] - [ -0.0026183200000000, -0.0019474600000000, -0.0009165800000000 ] - [ -0.0001471700000000, 0.0019583600000000, 0.0000951400000000 ] - [ 0.0004431900000000, 0.0014776500000000, 0.0003405000000000 ] - [ -0.0032311800000000, 0.0034234200000000, 0.0003837600000000 ] - [ 0.0032311800000000, 0.0034234200000000, 0.0003837600000000 ] - [ 0.0007278700000000, 0.0034184800000000, -0.0010703400000000 ] - [ -0.0007278700000000, 0.0034184800000000, -0.0010703400000000 ] - [ -0.0030474800000000, -0.0029346400000000, -0.0020528300000000 ] - [ 0.0030474800000000, -0.0029346400000000, -0.0020528300000000 ] - [ 0.0005423000000000, 0.0018523900000000, 0.0004894000000000 ] - [ -0.0005423000000000, 0.0018523900000000, 0.0004894000000000 ] - [ -0.0001270100000000, 0.0025042400000000, 0.0002826900000000 ] - [ 0.0001270100000000, 0.0025042400000000, 0.0002826900000000 ] - [ 0.0089269800000000, -0.0008301400000000, -0.0046165400000000 ] - [ -0.0089269800000000, -0.0008301400000000, -0.0046165400000000 ] - [ 0.0019291400000000, -0.0061852000000000, -0.0005721200000000 ] - [ -0.0019291400000000, -0.0061852000000000, -0.0005721200000000 ] - [ -0.0003415300000000, 0.0022152700000000, -0.0003617200000000 ] - [ 0.0003415300000000, 0.0022152700000000, -0.0003617200000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0859166600000000, 0.0327917800000000 ] - [ 0.0000000000000000, -0.0020118300000000, 0.0006598500000000 ] - [ 0.0000000000000000, 0.0022713300000000, -0.0001839900000000 ] - [ 0.0000000000000000, 0.0016222100000000, -0.0000831100000000 ] - [ 0.0000000000000000, 0.0021022700000000, 0.0005463400000000 ] - [ 0.0000000000000000, 0.0005060200000000, 0.0001904600000000 ] - [ 0.0000000000000000, 0.0006718500000000, 0.0002237100000000 ] - [ 0.0000000000000000, -0.0002076600000000, -0.0000289300000000 ] - [ -0.0006704900000000, 0.0019994900000000, -0.0001329900000000 ] - [ 0.0006704900000000, 0.0019994900000000, -0.0001329900000000 ] - [ 0.0061015800000000, 0.0020188800000000, 0.0006207600000000 ] - [ -0.0061015800000000, 0.0020188800000000, 0.0006207600000000 ] - [ -0.0005660700000000, -0.0037622200000000, -0.0016801100000000 ] - [ 0.0005660700000000, -0.0037622200000000, -0.0016801100000000 ] - [ 0.0000164400000000, 0.0014622200000000, 0.0002204200000000 ] - [ -0.0000164400000000, 0.0014622200000000, 0.0002204200000000 ] - [ -0.0111198000000000, -0.0255906800000000, 0.0045870200000000 ] - [ -0.0019509700000000, -0.0022972200000000, -0.0009340200000000 ] - [ 0.0003908500000000, 0.0016658900000000, 0.0001727700000000 ] - [ 0.0004246100000000, 0.0014533000000000, 0.0002399700000000 ] - [ 0.0008957100000000, 0.0017997800000000, -0.0003769800000000 ] - [ 0.0001475700000000, 0.0011171700000000, -0.0005027600000000 ] - [ -0.0037725700000000, -0.0029408800000000, 0.0058603800000000 ] - [ 0.0003985200000000, -0.0021732400000000, 0.0011602200000000 ] - [ 0.0111198000000000, -0.0255906800000000, 0.0045870200000000 ] - [ 0.0019509700000000, -0.0022972200000000, -0.0009340200000000 ] - [ -0.0003908500000000, 0.0016658900000000, 0.0001727700000000 ] - [ -0.0004246100000000, 0.0014533000000000, 0.0002399700000000 ] - [ -0.0008957100000000, 0.0017997800000000, -0.0003769800000000 ] - [ -0.0001475700000000, 0.0011171700000000, -0.0005027600000000 ] - [ 0.0037725700000000, -0.0029408800000000, 0.0058603800000000 ] - [ -0.0003985200000000, -0.0021732400000000, 0.0011602200000000 ] - [ 0.0000000000000000, 0.0022770800000000, 0.0007699000000000 ] - [ 0.0000000000000000, 0.0013970600000000, 0.0003311600000000 ] - [ 0.0000000000000000, -0.1007833800000000, -0.0666940800000000 ] - [ 0.0000000000000000, -0.0026182800000000, 0.0001092500000000 ] - [ 0.0000000000000000, -0.0057866400000000, 0.0006204900000000 ] - [ 0.0000000000000000, -0.0015244500000000, 0.0002866300000000 ] - [ 0.0000000000000000, 0.0020160600000000, -0.0004740600000000 ] - [ 0.0000000000000000, 0.0012451100000000, -0.0002569600000000 ] - [ 0.0000000000000000, 0.0029867800000000, -0.0000805100000000 ] - [ 0.0000000000000000, 0.0003938700000000, 0.0000318800000000 ] - [ 0.0000000000000000, 0.0068689200000000, 0.0051978500000000 ] - [ 0.0000000000000000, -0.0000219700000000, 0.0012254800000000 ] - [ 0.0000000000000000, -0.0013101100000000, 0.0136212200000000 ] - [ 0.0000000000000000, -0.0015405100000000, 0.0004463100000000 ] - [ 0.0000000000000000, 0.0022817100000000, -0.0006355700000000 ] - [ 0.0000000000000000, 0.0017341600000000, -0.0004423500000000 ] - [ 0.0030730600000000, 0.0044684400000000, 0.0025382100000000 ] - [ -0.0011749300000000, 0.0000057500000000, 0.0003712300000000 ] - [ -0.0003908900000000, 0.0019364300000000, -0.0004668800000000 ] - [ 0.0007903000000000, 0.0012998200000000, -0.0007082600000000 ] - [ -0.0041555900000000, 0.0013529000000000, -0.0054817500000000 ] - [ 0.0009177600000000, -0.0004782800000000, -0.0008350700000000 ] - [ 0.0010284200000000, 0.0018808300000000, 0.0001180800000000 ] - [ 0.0001246100000000, 0.0009865800000000, 0.0000186700000000 ] - [ -0.0030730600000000, 0.0044684400000000, 0.0025382100000000 ] - [ 0.0011749300000000, 0.0000057500000000, 0.0003712300000000 ] - [ 0.0003908900000000, 0.0019364300000000, -0.0004668800000000 ] - [ -0.0007903000000000, 0.0012998200000000, -0.0007082600000000 ] - [ 0.0041555900000000, 0.0013529000000000, -0.0054817500000000 ] - [ -0.0009177600000000, -0.0004782800000000, -0.0008350700000000 ] - [ -0.0010284200000000, 0.0018808300000000, 0.0001180800000000 ] - [ -0.0001246100000000, 0.0009865800000000, 0.0000186700000000 ] - [ -0.0063150900000000, 0.0015168700000000, -0.0006621400000000 ] - [ 0.0063150900000000, 0.0015168700000000, -0.0006621400000000 ] - [ 0.0002275600000000, 0.0020159200000000, 0.0006500700000000 ] - [ -0.0002275600000000, 0.0020159200000000, 0.0006500700000000 ] - [ -0.0014009100000000, -0.0002034500000000, -0.0000245500000000 ] - [ 0.0014009100000000, -0.0002034500000000, -0.0000245500000000 ] - [ 0.0005839200000000, 0.0011100600000000, -0.0003009000000000 ] - [ -0.0005839200000000, 0.0011100600000000, -0.0003009000000000 ] - [ -0.0040813100000000, -0.0046745300000000, -0.0030889500000000 ] - [ 0.0040813100000000, -0.0046745300000000, -0.0030889500000000 ] - [ 0.0001118700000000, 0.0016182600000000, 0.0004810500000000 ] - [ -0.0001118700000000, 0.0016182600000000, 0.0004810500000000 ] - [ -0.0009096100000000, 0.0019092700000000, 0.0000416000000000 ] - [ 0.0009096100000000, 0.0019092700000000, 0.0000416000000000 ] - [ 0.0007819100000000, -0.0001989500000000, -0.0010633900000000 ] - [ -0.0007819100000000, -0.0001989500000000, -0.0010633900000000 ] - [ 0.0073761400000000, 0.0129552400000000, -0.0018110800000000 ] - [ 0.0001239600000000, 0.0020690600000000, 0.0011767000000000 ] - [ 0.0001230300000000, -0.0017381100000000, 0.0001372100000000 ] - [ 0.0000992300000000, -0.0012599700000000, -0.0000444500000000 ] - [ -0.0007116300000000, -0.0026996000000000, 0.0000137400000000 ] - [ 0.0006219200000000, -0.0012705200000000, 0.0005134000000000 ] - [ 0.0140488100000000, -0.0112953000000000, -0.0137442100000000 ] - [ -0.0022964800000000, 0.0019953100000000, -0.0021931500000000 ] - [ -0.0073761400000000, 0.0129552400000000, -0.0018110800000000 ] - [ -0.0001239600000000, 0.0020690600000000, 0.0011767000000000 ] - [ -0.0001230300000000, -0.0017381100000000, 0.0001372100000000 ] - [ -0.0000992300000000, -0.0012599700000000, -0.0000444500000000 ] - [ 0.0007116300000000, -0.0026996000000000, 0.0000137400000000 ] - [ -0.0006219200000000, -0.0012705200000000, 0.0005134000000000 ] - [ -0.0140488100000000, -0.0112953000000000, -0.0137442100000000 ] - [ 0.0022964800000000, 0.0019953100000000, -0.0021931500000000 ] - [ 0.0000000000000000, 0.2589015600000000, 0.0243330600000000 ] - [ 0.0000000000000000, 0.0044677500000000, -0.0007192100000000 ] - [ 0.0000000000000000, -0.0027045900000000, 0.0002130900000000 ] - [ 0.0000000000000000, -0.0019969100000000, 0.0002308600000000 ] - [ 0.0000000000000000, -0.0032894500000000, 0.0000541500000000 ] - [ 0.0000000000000000, -0.0018066400000000, 0.0001456000000000 ] - [ 0.0000000000000000, 0.0020295700000000, -0.0035176600000000 ] - [ 0.0000000000000000, 0.0013208200000000, -0.0007692900000000 ] - [ 0.0000000000000000, -0.0234826400000000, -0.0094042000000000 ] - [ 0.0000000000000000, 0.0016975600000000, -0.0008610300000000 ] - [ 0.0000000000000000, -0.0032430100000000, -0.0000697600000000 ] - [ 0.0000000000000000, -0.0019630200000000, -0.0001537900000000 ] - [ 0.0000000000000000, -0.0036947600000000, 0.0020505800000000 ] - [ 0.0000000000000000, -0.0004690600000000, -0.0000628900000000 ] - [ 0.0000000000000000, -0.0037439200000000, -0.0020667200000000 ] - [ 0.0000000000000000, -0.0013540400000000, -0.0006416300000000 ] - [ -0.0015773300000000, -0.0019973400000000, -0.0016804600000000 ] - [ 0.0009092800000000, -0.0003809700000000, -0.0001245400000000 ] - [ 0.0017192200000000, -0.0012034200000000, 0.0013771800000000 ] - [ -0.0005260500000000, -0.0002964900000000, 0.0006799200000000 ] - [ 0.0132940500000000, -0.0020960300000000, 0.0088121500000000 ] - [ -0.0027731300000000, 0.0016543800000000, 0.0010515100000000 ] - [ -0.0003059300000000, -0.0022432400000000, 0.0000400600000000 ] - [ 0.0002845500000000, -0.0017637300000000, -0.0002038800000000 ] - [ 0.0015773300000000, -0.0019973400000000, -0.0016804600000000 ] - [ -0.0009092800000000, -0.0003809700000000, -0.0001245400000000 ] - [ -0.0017192200000000, -0.0012034200000000, 0.0013771800000000 ] - [ 0.0005260500000000, -0.0002964900000000, 0.0006799200000000 ] - [ -0.0132940500000000, -0.0020960300000000, 0.0088121500000000 ] - [ 0.0027731300000000, 0.0016543800000000, 0.0010515100000000 ] - [ 0.0003059300000000, -0.0022432400000000, 0.0000400600000000 ] - [ -0.0002845500000000, -0.0017637300000000, -0.0002038800000000 ] - [ 0.0032229900000000, -0.0029444600000000, -0.0003046100000000 ] - [ -0.0032229900000000, -0.0029444600000000, -0.0003046100000000 ] - [ -0.0007337600000000, -0.0029485800000000, 0.0011570500000000 ] - [ 0.0007337600000000, -0.0029485800000000, 0.0011570500000000 ] - [ 0.0030427800000000, 0.0024512300000000, 0.0021392500000000 ] - [ -0.0030427800000000, 0.0024512300000000, 0.0021392500000000 ] - [ -0.0005419100000000, -0.0023249300000000, -0.0004033400000000 ] - [ 0.0005419100000000, -0.0023249300000000, -0.0004033400000000 ] - [ 0.0001258400000000, -0.0022831300000000, -0.0005737000000000 ] - [ -0.0001258400000000, -0.0022831300000000, -0.0005737000000000 ] - [ -0.0089314100000000, 0.0011270000000000, 0.0043450200000000 ] - [ 0.0089314100000000, 0.0011270000000000, 0.0043450200000000 ] - [ -0.0019239500000000, 0.0059695400000000, 0.0002795200000000 ] - [ 0.0019239500000000, 0.0059695400000000, 0.0002795200000000 ] - [ 0.0003414900000000, -0.0024354100000000, 0.0000720800000000 ] - [ -0.0003414900000000, -0.0024354100000000, 0.0000720800000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0314687800000000, 0.0349447300000000 ] - [ 0.0000000000000000, -0.0005687800000000, 0.0010973200000000 ] - [ 0.0000000000000000, -0.0000400100000000, 0.0002515800000000 ] - [ 0.0000000000000000, 0.0002203800000000, 0.0000658000000000 ] - [ 0.0000000000000000, -0.0011174700000000, -0.0005832400000000 ] - [ 0.0000000000000000, -0.0003457200000000, -0.0000429700000000 ] - [ 0.0000000000000000, 0.0015759400000000, -0.0025179500000000 ] - [ 0.0000000000000000, 0.0004898600000000, -0.0004606500000000 ] - [ -0.0002261600000000, 0.0004930600000000, 0.0002062200000000 ] - [ 0.0002261600000000, 0.0004930600000000, 0.0002062200000000 ] - [ -0.0032403500000000, 0.0000323200000000, 0.0026474200000000 ] - [ 0.0032403500000000, 0.0000323200000000, 0.0026474200000000 ] - [ 0.0021682200000000, -0.0007618000000000, -0.0044252200000000 ] - [ -0.0021682200000000, -0.0007618000000000, -0.0044252200000000 ] - [ -0.0000527100000000, 0.0000545600000000, -0.0000268600000000 ] - [ 0.0000527100000000, 0.0000545600000000, -0.0000268600000000 ] - [ -0.0332781500000000, -0.0067996500000000, 0.0448717300000000 ] - [ -0.0043875100000000, 0.0000948400000000, 0.0010197700000000 ] - [ -0.0000772500000000, 0.0001269300000000, 0.0001292800000000 ] - [ 0.0000144900000000, 0.0001598700000000, 0.0000509400000000 ] - [ 0.0001723200000000, 0.0001483500000000, -0.0004354000000000 ] - [ -0.0000081000000000, -0.0000137200000000, -0.0002417900000000 ] - [ 0.0021211500000000, 0.0002340200000000, -0.0063425600000000 ] - [ -0.0005655100000000, 0.0002559000000000, -0.0012537600000000 ] - [ 0.0332781500000000, -0.0067996500000000, 0.0448717300000000 ] - [ 0.0043875100000000, 0.0000948400000000, 0.0010197700000000 ] - [ 0.0000772500000000, 0.0001269300000000, 0.0001292800000000 ] - [ -0.0000144900000000, 0.0001598700000000, 0.0000509400000000 ] - [ -0.0001723200000000, 0.0001483500000000, -0.0004354000000000 ] - [ 0.0000081000000000, -0.0000137200000000, -0.0002417900000000 ] - [ -0.0021211500000000, 0.0002340200000000, -0.0063425600000000 ] - [ 0.0005655100000000, 0.0002559000000000, -0.0012537600000000 ] - [ 0.0000000000000000, 0.0003176200000000, 0.0002239800000000 ] - [ 0.0000000000000000, 0.0000872400000000, 0.0000590600000000 ] - [ 0.0000000000000000, 0.0621732700000000, 0.0662822000000000 ] - [ 0.0000000000000000, 0.0007957400000000, 0.0008492400000000 ] - [ 0.0000000000000000, 0.0035989200000000, -0.0094880900000000 ] - [ 0.0000000000000000, 0.0006393700000000, -0.0006495400000000 ] - [ 0.0000000000000000, -0.0001089600000000, 0.0000832500000000 ] - [ 0.0000000000000000, 0.0000096800000000, 0.0000836800000000 ] - [ 0.0000000000000000, 0.0010247100000000, -0.0010055400000000 ] - [ 0.0000000000000000, -0.0003590100000000, -0.0001876000000000 ] - [ 0.0000000000000000, -0.0066075700000000, -0.0060089500000000 ] - [ 0.0000000000000000, -0.0001866800000000, -0.0005634100000000 ] - [ 0.0000000000000000, -0.0145943300000000, -0.0043141700000000 ] - [ 0.0000000000000000, -0.0009261300000000, 0.0005760800000000 ] - [ 0.0000000000000000, 0.0004363900000000, 0.0001252300000000 ] - [ 0.0000000000000000, 0.0004254600000000, 0.0000319300000000 ] - [ 0.0006851500000000, 0.0005100400000000, 0.0044011100000000 ] - [ -0.0004306500000000, -0.0002615300000000, 0.0004747700000000 ] - [ 0.0002367300000000, 0.0004597900000000, 0.0007881200000000 ] - [ 0.0000112000000000, 0.0003242300000000, 0.0007653700000000 ] - [ -0.0008069600000000, 0.0004252100000000, -0.0031129000000000 ] - [ 0.0003279000000000, -0.0002042700000000, -0.0012454000000000 ] - [ -0.0002732400000000, -0.0002878800000000, -0.0007901900000000 ] - [ 0.0001837700000000, 0.0001782900000000, -0.0003562000000000 ] - [ -0.0006851500000000, 0.0005100400000000, 0.0044011100000000 ] - [ 0.0004306500000000, -0.0002615300000000, 0.0004747700000000 ] - [ -0.0002367300000000, 0.0004597900000000, 0.0007881200000000 ] - [ -0.0000112000000000, 0.0003242300000000, 0.0007653700000000 ] - [ 0.0008069600000000, 0.0004252100000000, -0.0031129000000000 ] - [ -0.0003279000000000, -0.0002042700000000, -0.0012454000000000 ] - [ 0.0002732400000000, -0.0002878800000000, -0.0007901900000000 ] - [ -0.0001837700000000, 0.0001782900000000, -0.0003562000000000 ] - [ -0.0038033800000000, 0.0011038500000000, 0.0001422600000000 ] - [ 0.0038033800000000, 0.0011038500000000, 0.0001422600000000 ] - [ -0.0001162900000000, -0.0001179200000000, 0.0001230900000000 ] - [ 0.0001162900000000, -0.0001179200000000, 0.0001230900000000 ] - [ -0.0000181300000000, -0.0009224700000000, 0.0001513100000000 ] - [ 0.0000181300000000, -0.0009224700000000, 0.0001513100000000 ] - [ -0.0000209500000000, 0.0009746500000000, -0.0004376500000000 ] - [ 0.0000209500000000, 0.0009746500000000, -0.0004376500000000 ] - [ -0.0037139800000000, 0.0000869300000000, -0.0029073300000000 ] - [ 0.0037139800000000, 0.0000869300000000, -0.0029073300000000 ] - [ -0.0001013700000000, -0.0001952500000000, -0.0000853300000000 ] - [ 0.0001013700000000, -0.0001952500000000, -0.0000853300000000 ] - [ -0.0001553400000000, 0.0002203600000000, 0.0003509000000000 ] - [ 0.0001553400000000, 0.0002203600000000, 0.0003509000000000 ] - [ 0.0020320300000000, 0.0040247600000000, -0.0007782100000000 ] - [ -0.0020320300000000, 0.0040247600000000, -0.0007782100000000 ] - [ -0.0140435600000000, 0.0051324200000000, 0.0247410800000000 ] - [ 0.0020072900000000, 0.0010096500000000, 0.0007832500000000 ] - [ 0.0000394600000000, 0.0000252300000000, -0.0000479200000000 ] - [ 0.0000279300000000, 0.0000042800000000, -0.0000081900000000 ] - [ -0.0005507600000000, -0.0009290300000000, 0.0002039400000000 ] - [ 0.0001483300000000, -0.0002144300000000, 0.0003025600000000 ] - [ -0.0131432000000000, 0.0121385000000000, 0.0096563500000000 ] - [ 0.0006679400000000, -0.0003843700000000, 0.0008557600000000 ] - [ 0.0140435600000000, 0.0051324200000000, 0.0247410800000000 ] - [ -0.0020072900000000, 0.0010096500000000, 0.0007832500000000 ] - [ -0.0000394600000000, 0.0000252300000000, -0.0000479200000000 ] - [ -0.0000279300000000, 0.0000042800000000, -0.0000081900000000 ] - [ 0.0005507600000000, -0.0009290300000000, 0.0002039400000000 ] - [ -0.0001483300000000, -0.0002144300000000, 0.0003025600000000 ] - [ 0.0131432000000000, 0.0121385000000000, 0.0096563500000000 ] - [ -0.0006679400000000, -0.0003843700000000, 0.0008557600000000 ] - [ 0.0000000000000000, -0.0187347600000000, -0.2244643300000000 ] - [ 0.0000000000000000, 0.0010025400000000, -0.0033361900000000 ] - [ 0.0000000000000000, 0.0000677700000000, -0.0002164200000000 ] - [ 0.0000000000000000, 0.0000504100000000, -0.0000183000000000 ] - [ 0.0000000000000000, -0.0002249400000000, 0.0007109700000000 ] - [ 0.0000000000000000, -0.0001328300000000, 0.0002251400000000 ] - [ 0.0000000000000000, -0.0038282700000000, 0.0090476000000000 ] - [ 0.0000000000000000, -0.0010501000000000, 0.0014755500000000 ] - [ 0.0000000000000000, 0.0115877800000000, -0.0198573000000000 ] - [ 0.0000000000000000, 0.0012061200000000, -0.0012670000000000 ] - [ 0.0000000000000000, 0.0000842700000000, -0.0007607200000000 ] - [ 0.0000000000000000, -0.0001211900000000, -0.0003231700000000 ] - [ 0.0000000000000000, -0.0002503000000000, 0.0025245600000000 ] - [ 0.0000000000000000, 0.0001560500000000, 0.0001152600000000 ] - [ 0.0000000000000000, 0.0012041700000000, 0.0029985400000000 ] - [ 0.0000000000000000, -0.0003599500000000, 0.0005247100000000 ] - [ 0.0004757400000000, 0.0012466100000000, -0.0008014200000000 ] - [ 0.0000128400000000, 0.0005860700000000, -0.0002475200000000 ] - [ -0.0001972900000000, -0.0025000700000000, 0.0004754200000000 ] - [ -0.0007763700000000, -0.0012947100000000, 0.0001160200000000 ] - [ 0.0082216600000000, -0.0072675600000000, 0.0078996500000000 ] - [ -0.0021669000000000, -0.0003904700000000, 0.0003194500000000 ] - [ 0.0001535500000000, 0.0001266100000000, 0.0000957100000000 ] - [ -0.0002444800000000, -0.0001889600000000, 0.0002188100000000 ] - [ -0.0004757400000000, 0.0012466100000000, -0.0008014200000000 ] - [ -0.0000128400000000, 0.0005860700000000, -0.0002475200000000 ] - [ 0.0001972900000000, -0.0025000700000000, 0.0004754200000000 ] - [ 0.0007763700000000, -0.0012947100000000, 0.0001160200000000 ] - [ -0.0082216600000000, -0.0072675600000000, 0.0078996500000000 ] - [ 0.0021669000000000, -0.0003904700000000, 0.0003194500000000 ] - [ -0.0001535500000000, 0.0001266100000000, 0.0000957100000000 ] - [ 0.0002444800000000, -0.0001889600000000, 0.0002188100000000 ] - [ 0.0011465100000000, -0.0008778400000000, -0.0013490100000000 ] - [ -0.0011465100000000, -0.0008778400000000, -0.0013490100000000 ] - [ -0.0000051700000000, 0.0005836300000000, -0.0013435700000000 ] - [ 0.0000051700000000, 0.0005836300000000, -0.0013435700000000 ] - [ 0.0003899100000000, 0.0018606600000000, 0.0028709800000000 ] - [ -0.0003899100000000, 0.0018606600000000, 0.0028709800000000 ] - [ 0.0002180400000000, -0.0006823300000000, 0.0005013900000000 ] - [ -0.0002180400000000, -0.0006823300000000, 0.0005013900000000 ] - [ 0.0000459200000000, 0.0000012500000000, -0.0004728300000000 ] - [ -0.0000459200000000, 0.0000012500000000, -0.0004728300000000 ] - [ -0.0099270000000000, -0.0097276600000000, -0.0062198900000000 ] - [ 0.0099270000000000, -0.0097276600000000, -0.0062198900000000 ] - [ 0.0021957600000000, -0.0014639400000000, 0.0046434300000000 ] - [ -0.0021957600000000, -0.0014639400000000, 0.0046434300000000 ] - [ 0.0000842600000000, -0.0002009600000000, 0.0000076500000000 ] - [ -0.0000842600000000, -0.0002009600000000, 0.0000076500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0324918700000000, -0.0350282100000000 ] - [ 0.0000000000000000, 0.0007912800000000, -0.0010327700000000 ] - [ 0.0000000000000000, 0.0002552200000000, -0.0001810100000000 ] - [ 0.0000000000000000, -0.0000033600000000, 0.0000040000000000 ] - [ 0.0000000000000000, 0.0008860100000000, 0.0006450500000000 ] - [ 0.0000000000000000, 0.0001251200000000, 0.0001132200000000 ] - [ 0.0000000000000000, -0.0017789300000000, 0.0025865900000000 ] - [ 0.0000000000000000, -0.0007089400000000, 0.0005329600000000 ] - [ 0.0002266300000000, -0.0002748400000000, -0.0001340000000000 ] - [ -0.0002266300000000, -0.0002748400000000, -0.0001340000000000 ] - [ 0.0032290300000000, 0.0001824300000000, -0.0025900000000000 ] - [ -0.0032290300000000, 0.0001824300000000, -0.0025900000000000 ] - [ -0.0021519000000000, 0.0005548000000000, 0.0045106000000000 ] - [ 0.0021519000000000, 0.0005548000000000, 0.0045106000000000 ] - [ 0.0000528700000000, -0.0002761500000000, 0.0000966800000000 ] - [ -0.0000528700000000, -0.0002761500000000, 0.0000966800000000 ] - [ 0.0313362500000000, 0.0064608800000000, -0.0441523900000000 ] - [ 0.0042844800000000, -0.0000209700000000, -0.0011694200000000 ] - [ -0.0000516900000000, -0.0000620700000000, -0.0002782700000000 ] - [ -0.0001444500000000, -0.0000954500000000, -0.0002017500000000 ] - [ -0.0000437300000000, -0.0002167100000000, 0.0002825200000000 ] - [ 0.0001373100000000, -0.0000542600000000, 0.0000904600000000 ] - [ -0.0020039300000000, -0.0002765300000000, 0.0061837100000000 ] - [ 0.0006994000000000, -0.0003171800000000, 0.0010998100000000 ] - [ -0.0313362500000000, 0.0064608800000000, -0.0441523900000000 ] - [ -0.0042844800000000, -0.0000209700000000, -0.0011694200000000 ] - [ 0.0000516900000000, -0.0000620700000000, -0.0002782700000000 ] - [ 0.0001444500000000, -0.0000954500000000, -0.0002017500000000 ] - [ 0.0000437300000000, -0.0002167100000000, 0.0002825200000000 ] - [ -0.0001373100000000, -0.0000542600000000, 0.0000904600000000 ] - [ 0.0020039300000000, -0.0002765300000000, 0.0061837100000000 ] - [ -0.0006994000000000, -0.0003171800000000, 0.0010998100000000 ] - [ 0.0000000000000000, -0.0003289100000000, -0.0000449800000000 ] - [ 0.0000000000000000, -0.0000976600000000, 0.0001219600000000 ] - [ 0.0000000000000000, -0.0653360000000000, -0.0677911700000000 ] - [ 0.0000000000000000, -0.0008050100000000, -0.0006760600000000 ] - [ 0.0000000000000000, -0.0035483300000000, 0.0096125500000000 ] - [ 0.0000000000000000, -0.0006238600000000, 0.0008329400000000 ] - [ 0.0000000000000000, 0.0001134600000000, 0.0000973700000000 ] - [ 0.0000000000000000, -0.0000032100000000, 0.0000984300000000 ] - [ 0.0000000000000000, -0.0015198300000000, 0.0009756000000000 ] - [ 0.0000000000000000, -0.0001442300000000, 0.0001671100000000 ] - [ 0.0000000000000000, 0.0060499200000000, 0.0059371600000000 ] - [ 0.0000000000000000, -0.0003202700000000, 0.0005411100000000 ] - [ 0.0000000000000000, 0.0149287700000000, 0.0042582800000000 ] - [ 0.0000000000000000, 0.0014389900000000, -0.0005898400000000 ] - [ 0.0000000000000000, 0.0000655500000000, -0.0001414300000000 ] - [ 0.0000000000000000, 0.0000752400000000, -0.0000502300000000 ] - [ -0.0008279900000000, -0.0004608400000000, -0.0045376900000000 ] - [ 0.0003043100000000, 0.0003295000000000, -0.0006228400000000 ] - [ -0.0003660700000000, -0.0003975600000000, -0.0009348200000000 ] - [ -0.0001416000000000, -0.0002598900000000, -0.0009153000000000 ] - [ 0.0009304900000000, -0.0004962700000000, 0.0029462000000000 ] - [ -0.0002016500000000, 0.0001357700000000, 0.0010941600000000 ] - [ 0.0004005100000000, 0.0002184900000000, 0.0006360100000000 ] - [ -0.0000547400000000, -0.0002459800000000, 0.0002053200000000 ] - [ 0.0008279900000000, -0.0004608400000000, -0.0045376900000000 ] - [ -0.0003043100000000, 0.0003295000000000, -0.0006228400000000 ] - [ 0.0003660700000000, -0.0003975600000000, -0.0009348200000000 ] - [ 0.0001416000000000, -0.0002598900000000, -0.0009153000000000 ] - [ -0.0009304900000000, -0.0004962700000000, 0.0029462000000000 ] - [ 0.0002016500000000, 0.0001357700000000, 0.0010941600000000 ] - [ -0.0004005100000000, 0.0002184900000000, 0.0006360100000000 ] - [ 0.0000547400000000, -0.0002459800000000, 0.0002053200000000 ] - [ 0.0038004300000000, -0.0011156700000000, 0.0000355400000000 ] - [ -0.0038004300000000, -0.0011156700000000, 0.0000355400000000 ] - [ 0.0001158900000000, 0.0001046600000000, 0.0000549800000000 ] - [ -0.0001158900000000, 0.0001046600000000, 0.0000549800000000 ] - [ 0.0000222000000000, 0.0009304900000000, 0.0000262900000000 ] - [ -0.0000222000000000, 0.0009304900000000, 0.0000262900000000 ] - [ 0.0000230200000000, -0.0009683100000000, 0.0006208400000000 ] - [ -0.0000230200000000, -0.0009683100000000, 0.0006208400000000 ] - [ 0.0037264500000000, -0.0006025300000000, 0.0028853500000000 ] - [ -0.0037264500000000, -0.0006025300000000, 0.0028853500000000 ] - [ 0.0001012500000000, -0.0003128700000000, 0.0000647500000000 ] - [ -0.0001012500000000, -0.0003128700000000, 0.0000647500000000 ] - [ 0.0001584200000000, 0.0002804800000000, -0.0003691900000000 ] - [ -0.0001584200000000, 0.0002804800000000, -0.0003691900000000 ] - [ -0.0020388000000000, -0.0035395900000000, 0.0007713300000000 ] - [ 0.0020388000000000, -0.0035395900000000, 0.0007713300000000 ] - [ 0.0139098400000000, -0.0048425300000000, -0.0244241200000000 ] - [ -0.0018499600000000, -0.0007352900000000, -0.0006684600000000 ] - [ 0.0001192600000000, 0.0002624400000000, 0.0001844800000000 ] - [ 0.0001312400000000, 0.0002825100000000, 0.0001447500000000 ] - [ 0.0003868800000000, 0.0006413200000000, -0.0000669300000000 ] - [ -0.0003084900000000, -0.0000689800000000, -0.0001654300000000 ] - [ 0.0129688400000000, -0.0125034500000000, -0.0094888500000000 ] - [ -0.0008276500000000, 0.0000957800000000, -0.0007108000000000 ] - [ -0.0139098400000000, -0.0048425300000000, -0.0244241200000000 ] - [ 0.0018499600000000, -0.0007352900000000, -0.0006684600000000 ] - [ -0.0001192600000000, 0.0002624400000000, 0.0001844800000000 ] - [ -0.0001312400000000, 0.0002825100000000, 0.0001447500000000 ] - [ -0.0003868800000000, 0.0006413200000000, -0.0000669300000000 ] - [ 0.0003084900000000, -0.0000689800000000, -0.0001654300000000 ] - [ -0.0129688400000000, -0.0125034500000000, -0.0094888500000000 ] - [ 0.0008276500000000, 0.0000957800000000, -0.0007108000000000 ] - [ 0.0000000000000000, 0.0225215100000000, 0.2244862300000000 ] - [ 0.0000000000000000, -0.0005388200000000, 0.0034332700000000 ] - [ 0.0000000000000000, 0.0004074100000000, 0.0003000100000000 ] - [ 0.0000000000000000, 0.0004244500000000, 0.0001036800000000 ] - [ 0.0000000000000000, -0.0002407100000000, -0.0006189200000000 ] - [ 0.0000000000000000, -0.0003364800000000, -0.0001379600000000 ] - [ 0.0000000000000000, 0.0032987200000000, -0.0089393700000000 ] - [ 0.0000000000000000, 0.0005722800000000, -0.0013922500000000 ] - [ 0.0000000000000000, -0.0113809000000000, 0.0194286500000000 ] - [ 0.0000000000000000, -0.0009887700000000, 0.0009758200000000 ] - [ 0.0000000000000000, 0.0001438800000000, 0.0004683400000000 ] - [ 0.0000000000000000, 0.0003466900000000, 0.0000330000000000 ] - [ 0.0000000000000000, 0.0000302300000000, -0.0027878500000000 ] - [ 0.0000000000000000, -0.0003766600000000, -0.0004033600000000 ] - [ 0.0000000000000000, -0.0014250200000000, -0.0032722900000000 ] - [ 0.0000000000000000, 0.0001401000000000, -0.0008140000000000 ] - [ -0.0003073100000000, -0.0009492000000000, 0.0009423000000000 ] - [ 0.0001431700000000, -0.0003002700000000, 0.0003827200000000 ] - [ 0.0003667600000000, 0.0027874400000000, -0.0003507400000000 ] - [ 0.0009385700000000, 0.0015836800000000, 0.0000180100000000 ] - [ -0.0084093500000000, 0.0070649600000000, -0.0077576800000000 ] - [ 0.0020122000000000, 0.0001099500000000, -0.0001730300000000 ] - [ -0.0003124300000000, -0.0004079300000000, 0.0000418700000000 ] - [ 0.0000842700000000, -0.0000932900000000, -0.0000812400000000 ] - [ 0.0003073100000000, -0.0009492000000000, 0.0009423000000000 ] - [ -0.0001431700000000, -0.0003002700000000, 0.0003827200000000 ] - [ -0.0003667600000000, 0.0027874400000000, -0.0003507400000000 ] - [ -0.0009385700000000, 0.0015836800000000, 0.0000180100000000 ] - [ 0.0084093500000000, 0.0070649600000000, -0.0077576800000000 ] - [ -0.0020122000000000, 0.0001099500000000, -0.0001730300000000 ] - [ 0.0003124300000000, -0.0004079300000000, 0.0000418700000000 ] - [ -0.0000842700000000, -0.0000932900000000, -0.0000812400000000 ] - [ -0.0011515900000000, 0.0013480300000000, 0.0014246400000000 ] - [ 0.0011515900000000, 0.0013480300000000, 0.0014246400000000 ] - [ 0.0000085400000000, -0.0001060500000000, 0.0014296400000000 ] - [ -0.0000085400000000, -0.0001060500000000, 0.0014296400000000 ] - [ -0.0003941200000000, -0.0023300800000000, -0.0027790200000000 ] - [ 0.0003941200000000, -0.0023300800000000, -0.0027790200000000 ] - [ -0.0002180200000000, 0.0002120800000000, -0.0004141400000000 ] - [ 0.0002180200000000, 0.0002120800000000, -0.0004141400000000 ] - [ -0.0000468200000000, 0.0002248900000000, 0.0001813600000000 ] - [ 0.0000468200000000, 0.0002248900000000, 0.0001813600000000 ] - [ 0.0099798000000000, 0.0099965800000000, 0.0059389700000000 ] - [ -0.0099798000000000, 0.0099965800000000, 0.0059389700000000 ] - [ -0.0022138100000000, 0.0012409700000000, -0.0049358700000000 ] - [ 0.0022138100000000, 0.0012409700000000, -0.0049358700000000 ] - [ -0.0000850500000000, -0.0000177700000000, -0.0002971200000000 ] - [ 0.0000850500000000, -0.0000177700000000, -0.0002971200000000 ]- atom: 105 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0217640000000000, 0.0002326200000000, 0.0002071500000000 ] - [ -0.0028319600000000, 0.0001125200000000, 0.0000378700000000 ] - [ 0.0004241600000000, 0.0001100800000000, 0.0000371100000000 ] - [ -0.0004183600000000, 0.0001095100000000, 0.0000369400000000 ] - [ 0.0053703500000000, -0.0001038400000000, 0.0000437900000000 ] - [ -0.0027840800000000, -0.0001133000000000, 0.0000375100000000 ] - [ 0.0002348800000000, -0.0001097900000000, 0.0000376400000000 ] - [ -0.0002402400000000, -0.0001074900000000, 0.0000374700000000 ] - [ -0.0026248900000000, 0.0038358300000000, -0.0032390500000000 ] - [ -0.0026188500000000, -0.0036272100000000, 0.0033049200000000 ] - [ -0.0000715600000000, -0.0000772800000000, -0.0000824500000000 ] - [ -0.0000684900000000, 0.0002974800000000, 0.0001571500000000 ] - [ 0.0001094500000000, -0.0015143300000000, 0.0010954700000000 ] - [ 0.0001248400000000, 0.0013013300000000, -0.0010267500000000 ] - [ 0.0000142600000000, 0.0003792700000000, 0.0002497800000000 ] - [ 0.0000157500000000, -0.0005942100000000, -0.0001736300000000 ] - [ 0.0009690100000000, -0.0013170200000000, -0.0003518000000000 ] - [ -0.0009223300000000, 0.0002920400000000, 0.0001402900000000 ] - [ 0.0010741200000000, 0.0013382900000000, 0.0001284100000000 ] - [ -0.0012897900000000, -0.0011657500000000, -0.0002730600000000 ] - [ 0.0011991300000000, -0.0000168900000000, 0.0007409900000000 ] - [ -0.0010675000000000, 0.0002146000000000, -0.0009746000000000 ] - [ 0.0005105000000000, 0.0002442900000000, -0.0003234700000000 ] - [ -0.0003728700000000, -0.0003919600000000, 0.0001378000000000 ] - [ 0.0011171900000000, 0.0013833400000000, 0.0001968900000000 ] - [ -0.0008031500000000, -0.0002144300000000, -0.0002897800000000 ] - [ 0.0011961500000000, -0.0012646900000000, -0.0002771700000000 ] - [ -0.0011709200000000, 0.0012374500000000, 0.0001220800000000 ] - [ 0.0010730600000000, -0.0000500200000000, -0.0008866500000000 ] - [ -0.0011852600000000, -0.0002875700000000, 0.0008267900000000 ] - [ 0.0003826400000000, -0.0003143800000000, 0.0001777600000000 ] - [ -0.0004936900000000, 0.0003248400000000, -0.0002846500000000 ] - [ 0.0022920100000000, -0.0000045900000000, 0.0000852500000000 ] - [ -0.0027042300000000, -0.0000084100000000, 0.0000866100000000 ] - [ -0.0002312500000000, -0.0000120000000000, 0.0000879100000000 ] - [ -0.0003181600000000, -0.0000043400000000, 0.0000869100000000 ] - [ 0.0005584100000000, -0.0000161600000000, 0.0000981200000000 ] - [ -0.0008963500000000, 0.0000092400000000, 0.0000841400000000 ] - [ 0.0006853600000000, 0.0000090400000000, 0.0000863800000000 ] - [ -0.0007780100000000, 0.0000062800000000, 0.0000871900000000 ] - [ 0.0022654800000000, -0.0002414900000000, -0.0000180100000000 ] - [ -0.0020371200000000, -0.0002474800000000, -0.0000120900000000 ] - [ 0.0002553100000000, -0.0002434500000000, -0.0000117500000000 ] - [ -0.0002789900000000, -0.0002436300000000, -0.0000114900000000 ] - [ 0.0239551600000000, 0.0004409300000000, -0.0002206400000000 ] - [ -0.0017206400000000, 0.0002466100000000, -0.0000142400000000 ] - [ 0.0005574600000000, 0.0002452000000000, -0.0000123100000000 ] - [ -0.0005262300000000, 0.0002448500000000, -0.0000122200000000 ] - [ 0.0744747900000000, 0.0403545700000000, 0.0097085100000000 ] - [ -0.0069020700000000, -0.0002252900000000, 0.0004594500000000 ] - [ 0.0001108800000000, 0.0001237500000000, -0.0000807100000000 ] - [ -0.0002335900000000, -0.0000459800000000, -0.0000694800000000 ] - [ 0.0018692100000000, -0.0007032100000000, 0.0002102600000000 ] - [ -0.0016408500000000, 0.0002331300000000, 0.0002554000000000 ] - [ 0.0003056300000000, 0.0001337400000000, -0.0000234500000000 ] - [ -0.0001810800000000, -0.0001996200000000, -0.0001240600000000 ] - [ 0.0711693700000000, -0.0371177300000000, -0.0089359200000000 ] - [ -0.0067785600000000, 0.0002758000000000, -0.0006180000000000 ] - [ 0.0002302800000000, -0.0000509900000000, -0.0000666100000000 ] - [ -0.0001123500000000, 0.0001186100000000, -0.0000770600000000 ] - [ 0.0017698000000000, 0.0006336200000000, -0.0003543700000000 ] - [ -0.0017596300000000, -0.0003064800000000, -0.0003881100000000 ] - [ 0.0001848600000000, -0.0002032700000000, -0.0001234600000000 ] - [ -0.0003037500000000, 0.0001313100000000, -0.0000233400000000 ] - [ -0.0041132000000000, -0.0035187500000000, -0.0064099700000000 ] - [ -0.0041414400000000, 0.0035075300000000, 0.0066393700000000 ] - [ -0.0000007100000000, 0.0000601800000000, 0.0001555900000000 ] - [ -0.0000000200000000, -0.0000732100000000, 0.0000168600000000 ] - [ -0.0029258800000000, -0.0001407400000000, 0.0052968000000000 ] - [ -0.0029213200000000, 0.0001426300000000, -0.0051286100000000 ] - [ 0.0000002100000000, 0.0000836300000000, 0.0001241200000000 ] - [ 0.0000018100000000, -0.0000665600000000, 0.0000475300000000 ] - [ 0.0016958900000000, -0.0018861500000000, -0.0000669300000000 ] - [ 0.0017096600000000, 0.0014100600000000, 0.0000532300000000 ] - [ 0.0000408200000000, 0.0003030300000000, -0.0000641500000000 ] - [ 0.0000420100000000, -0.0007910900000000, 0.0000405600000000 ] - [ -0.0040849500000000, 0.0049166200000000, 0.0025159200000000 ] - [ -0.0040533200000000, -0.0043984900000000, -0.0025199800000000 ] - [ -0.0001328500000000, -0.0001680000000000, 0.0000774900000000 ] - [ -0.0001307600000000, 0.0006606400000000, -0.0001022500000000 ] - [ -0.0020254700000000, 0.0054080200000000, -0.0051287800000000 ] - [ 0.0019233200000000, -0.0005070200000000, 0.0001897600000000 ] - [ -0.0007198300000000, -0.0004342900000000, -0.0004341700000000 ] - [ 0.0008806100000000, 0.0007386100000000, 0.0004934300000000 ] - [ -0.0033055800000000, 0.0013158900000000, -0.0022501700000000 ] - [ 0.0031876500000000, -0.0003734300000000, 0.0012215100000000 ] - [ -0.0004020200000000, -0.0000622100000000, 0.0000577800000000 ] - [ 0.0002575500000000, -0.0000643700000000, -0.0000098800000000 ] - [ -0.0022665900000000, -0.0051186900000000, 0.0052889800000000 ] - [ 0.0017597200000000, 0.0007902700000000, -0.0000457100000000 ] - [ -0.0008820000000000, 0.0007187500000000, 0.0005719600000000 ] - [ 0.0007223200000000, -0.0004523000000000, -0.0003554900000000 ] - [ -0.0031295800000000, -0.0016116300000000, 0.0023888200000000 ] - [ 0.0033462700000000, 0.0000916900000000, -0.0010857400000000 ] - [ -0.0002366400000000, -0.0002243700000000, 0.0000794700000000 ] - [ 0.0004162800000000, -0.0002286300000000, 0.0001477700000000 ] - [ -0.0034781900000000, 0.0002730300000000, 0.0000620000000000 ] - [ 0.0009146900000000, 0.0002319600000000, 0.0000439600000000 ] - [ -0.0018253800000000, 0.0002342700000000, 0.0000428800000000 ] - [ 0.0017298400000000, 0.0002379300000000, 0.0000439000000000 ] - [ -0.0006569500000000, -0.0002405600000000, 0.0000418700000000 ] - [ 0.0014226800000000, -0.0002346200000000, 0.0000421000000000 ] - [ -0.0005352200000000, -0.0002329300000000, 0.0000390900000000 ] - [ 0.0006029500000000, -0.0002400000000000, 0.0000420400000000 ] - [ -0.2150229500000000, -0.0035728600000000, -0.0010504100000000 ] - [ 0.0059392200000000, 0.0001090900000000, -0.0001405200000000 ] - [ -0.0002565800000000, 0.0001060800000000, -0.0001443100000000 ] - [ 0.0002401900000000, 0.0001062100000000, -0.0001445700000000 ] - [ -0.0014319000000000, -0.0001060900000000, -0.0001454300000000 ] - [ 0.0022191600000000, -0.0001023900000000, -0.0001468900000000 ] - [ -0.0002472900000000, -0.0001084300000000, -0.0001447200000000 ] - [ 0.0002567100000000, -0.0001090700000000, -0.0001447800000000 ] - [ 0.0005863500000000, 0.0130497100000000, 0.0210329400000000 ] - [ 0.0053374200000000, -0.0008043600000000, -0.0022917600000000 ] - [ -0.0002064600000000, -0.0000373800000000, 0.0001765000000000 ] - [ 0.0003792000000000, 0.0002827600000000, -0.0000070500000000 ] - [ -0.0028800800000000, 0.0073952800000000, 0.0086287200000000 ] - [ 0.0036909500000000, -0.0032869700000000, -0.0017963100000000 ] - [ -0.0004667300000000, -0.0004240100000000, -0.0000299400000000 ] - [ 0.0003035100000000, 0.0001496200000000, 0.0001724300000000 ] - [ 0.0004406300000000, -0.0127179100000000, -0.0209055600000000 ] - [ 0.0051623400000000, 0.0011117000000000, 0.0024302400000000 ] - [ -0.0003656500000000, 0.0003239300000000, -0.0000378000000000 ] - [ 0.0002172000000000, 0.0000029900000000, 0.0001454200000000 ] - [ -0.0027814800000000, -0.0077078700000000, -0.0085747800000000 ] - [ 0.0038280600000000, 0.0029745100000000, 0.0019077500000000 ] - [ -0.0003065100000000, 0.0001341400000000, 0.0001673800000000 ] - [ 0.0004656200000000, -0.0004392800000000, -0.0000346500000000 ] - [ 0.0219225800000000, -0.0086080900000000, 0.0100033800000000 ] - [ 0.0220198900000000, 0.0092511500000000, -0.0099034900000000 ] - [ 0.0000066100000000, 0.0003623600000000, -0.0000035800000000 ] - [ 0.0000057500000000, 0.0001092800000000, 0.0000888700000000 ] - [ -0.0000190600000000, 0.0016903200000000, -0.0021631900000000 ] - [ -0.0000352200000000, -0.0021622500000000, 0.0022469500000000 ] - [ 0.0000021900000000, -0.0005804700000000, -0.0000423900000000 ] - [ 0.0000009600000000, 0.0001025700000000, 0.0001267000000000 ] - [ 0.0007659100000000, -0.0039540600000000, 0.0000181600000000 ] - [ 0.0007596800000000, 0.0041609100000000, -0.0002939700000000 ] - [ 0.0007637900000000, 0.0011314500000000, 0.0002100200000000 ] - [ 0.0007614200000000, -0.0009256600000000, -0.0005008300000000 ] - [ -0.0001646800000000, 0.0006084100000000, -0.0009134400000000 ] - [ -0.0001726500000000, -0.0008314000000000, 0.0006233900000000 ] - [ -0.0001487900000000, -0.0007084400000000, 0.0000866900000000 ] - [ -0.0001524100000000, 0.0004920200000000, -0.0003777100000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0440525200000000, 0.0322666400000000 ] - [ 0.0000000000000000, 0.0022569900000000, 0.0003535100000000 ] - [ 0.0000000000000000, -0.0017504400000000, 0.0002197800000000 ] - [ 0.0000000000000000, -0.0013492300000000, 0.0001873300000000 ] - [ 0.0000000000000000, -0.0003437100000000, -0.0072232000000000 ] - [ 0.0000000000000000, 0.0007621100000000, -0.0007408600000000 ] - [ 0.0000000000000000, -0.0022814900000000, 0.0001238700000000 ] - [ 0.0000000000000000, -0.0012643300000000, -0.0000008400000000 ] - [ 0.0025415100000000, -0.0013876300000000, 0.0023977200000000 ] - [ -0.0025415100000000, -0.0013876300000000, 0.0023977200000000 ] - [ -0.0008972100000000, -0.0015488500000000, -0.0001971700000000 ] - [ 0.0008972100000000, -0.0015488500000000, -0.0001971700000000 ] - [ -0.0032792200000000, 0.0005809100000000, 0.0014379100000000 ] - [ 0.0032792200000000, 0.0005809100000000, 0.0014379100000000 ] - [ 0.0001822100000000, -0.0016821200000000, -0.0002277500000000 ] - [ -0.0001822100000000, -0.0016821200000000, -0.0002277500000000 ] - [ -0.0051099200000000, -0.0062304900000000, -0.0006142200000000 ] - [ 0.0016089500000000, 0.0004605500000000, -0.0005285500000000 ] - [ -0.0002095600000000, -0.0017770300000000, -0.0003828700000000 ] - [ -0.0007649000000000, -0.0013986000000000, -0.0003396100000000 ] - [ -0.0008078400000000, -0.0015764000000000, 0.0000751900000000 ] - [ 0.0005111900000000, -0.0006252000000000, 0.0006522100000000 ] - [ 0.0006492000000000, -0.0011466900000000, 0.0002197500000000 ] - [ -0.0006082600000000, -0.0008294200000000, 0.0001467000000000 ] - [ 0.0051099200000000, -0.0062304900000000, -0.0006142200000000 ] - [ -0.0016089500000000, 0.0004605500000000, -0.0005285500000000 ] - [ 0.0002095600000000, -0.0017770300000000, -0.0003828700000000 ] - [ 0.0007649000000000, -0.0013986000000000, -0.0003396100000000 ] - [ 0.0008078400000000, -0.0015764000000000, 0.0000751900000000 ] - [ -0.0005111900000000, -0.0006252000000000, 0.0006522100000000 ] - [ -0.0006492000000000, -0.0011466900000000, 0.0002197500000000 ] - [ 0.0006082600000000, -0.0008294200000000, 0.0001467000000000 ] - [ 0.0000000000000000, -0.0022213100000000, 0.0006570200000000 ] - [ 0.0000000000000000, -0.0009275400000000, 0.0002427400000000 ] - [ 0.0000000000000000, -0.0024882100000000, -0.0017390800000000 ] - [ 0.0000000000000000, 0.0002355800000000, -0.0000877800000000 ] - [ 0.0000000000000000, -0.0061697800000000, 0.0040074400000000 ] - [ 0.0000000000000000, -0.0001783900000000, -0.0002872800000000 ] - [ 0.0000000000000000, -0.0016988300000000, 0.0004665800000000 ] - [ 0.0000000000000000, -0.0007190200000000, 0.0003005000000000 ] - [ 0.0000000000000000, 0.0019699800000000, 0.0012701200000000 ] - [ 0.0000000000000000, 0.0011485700000000, 0.0005726000000000 ] - [ 0.0000000000000000, -0.0022044700000000, -0.0005005800000000 ] - [ 0.0000000000000000, -0.0014207900000000, -0.0003113800000000 ] - [ 0.0000000000000000, 0.0459466000000000, -0.0373562900000000 ] - [ 0.0000000000000000, 0.0029753300000000, -0.0010961000000000 ] - [ 0.0000000000000000, -0.0016667000000000, 0.0002915600000000 ] - [ 0.0000000000000000, -0.0012677600000000, 0.0002611600000000 ] - [ 0.0420315700000000, 0.0511889400000000, 0.0107991600000000 ] - [ 0.0042653800000000, 0.0021907300000000, 0.0004877400000000 ] - [ -0.0004167800000000, -0.0015096800000000, -0.0004419300000000 ] - [ -0.0005988300000000, -0.0013444400000000, -0.0002758700000000 ] - [ -0.0022347600000000, 0.0054371500000000, -0.0043267400000000 ] - [ 0.0010293400000000, 0.0025329500000000, -0.0005071900000000 ] - [ -0.0004450000000000, -0.0015708300000000, 0.0002911300000000 ] - [ -0.0002946500000000, -0.0013329300000000, 0.0001427100000000 ] - [ -0.0420315700000000, 0.0511889400000000, 0.0107991600000000 ] - [ -0.0042653800000000, 0.0021907300000000, 0.0004877400000000 ] - [ 0.0004167800000000, -0.0015096800000000, -0.0004419300000000 ] - [ 0.0005988300000000, -0.0013444400000000, -0.0002758700000000 ] - [ 0.0022347600000000, 0.0054371500000000, -0.0043267400000000 ] - [ -0.0010293400000000, 0.0025329500000000, -0.0005071900000000 ] - [ 0.0004450000000000, -0.0015708300000000, 0.0002911300000000 ] - [ 0.0002946500000000, -0.0013329300000000, 0.0001427100000000 ] - [ -0.0017780400000000, 0.0062324900000000, 0.0041397500000000 ] - [ 0.0017780400000000, 0.0062324900000000, 0.0041397500000000 ] - [ 0.0000294200000000, -0.0016724200000000, -0.0003457900000000 ] - [ -0.0000294200000000, -0.0016724200000000, -0.0003457900000000 ] - [ 0.0024237600000000, 0.0037496500000000, -0.0050002200000000 ] - [ -0.0024237600000000, 0.0037496500000000, -0.0050002200000000 ] - [ -0.0002031300000000, -0.0016756100000000, 0.0005772900000000 ] - [ 0.0002031300000000, -0.0016756100000000, 0.0005772900000000 ] - [ -0.0031552500000000, 0.0010325900000000, -0.0000936400000000 ] - [ 0.0031552500000000, 0.0010325900000000, -0.0000936400000000 ] - [ 0.0001249200000000, -0.0019212800000000, -0.0003311000000000 ] - [ -0.0001249200000000, -0.0019212800000000, -0.0003311000000000 ] - [ 0.0029274300000000, -0.0021753800000000, -0.0013275000000000 ] - [ -0.0029274300000000, -0.0021753800000000, -0.0013275000000000 ] - [ -0.0008882800000000, -0.0017586400000000, 0.0006430800000000 ] - [ 0.0008882800000000, -0.0017586400000000, 0.0006430800000000 ] - [ 0.0113229300000000, 0.0113656200000000, -0.0089452700000000 ] - [ -0.0018994700000000, -0.0013328500000000, 0.0010971600000000 ] - [ -0.0000490400000000, 0.0020831000000000, 0.0004027100000000 ] - [ 0.0003690600000000, 0.0015276800000000, 0.0003358000000000 ] - [ 0.0007068300000000, 0.0014279800000000, -0.0021712400000000 ] - [ -0.0015846300000000, -0.0005109000000000, -0.0010909000000000 ] - [ -0.0008220500000000, 0.0019645100000000, 0.0005461800000000 ] - [ 0.0006809200000000, 0.0004005600000000, 0.0000910900000000 ] - [ -0.0113229300000000, 0.0113656200000000, -0.0089452700000000 ] - [ 0.0018994700000000, -0.0013328500000000, 0.0010971600000000 ] - [ 0.0000490400000000, 0.0020831000000000, 0.0004027100000000 ] - [ -0.0003690600000000, 0.0015276800000000, 0.0003358000000000 ] - [ -0.0007068300000000, 0.0014279800000000, -0.0021712400000000 ] - [ 0.0015846300000000, -0.0005109000000000, -0.0010909000000000 ] - [ 0.0008220500000000, 0.0019645100000000, 0.0005461800000000 ] - [ -0.0006809200000000, 0.0004005600000000, 0.0000910900000000 ] - [ 0.0000000000000000, 0.0238245000000000, 0.0114499800000000 ] - [ 0.0000000000000000, -0.0013497800000000, 0.0011402500000000 ] - [ 0.0000000000000000, 0.0035909100000000, 0.0000175500000000 ] - [ 0.0000000000000000, 0.0023099400000000, -0.0001885800000000 ] - [ 0.0000000000000000, 0.0033525100000000, 0.0001828900000000 ] - [ 0.0000000000000000, 0.0001163400000000, -0.0002235800000000 ] - [ 0.0000000000000000, 0.0034001300000000, -0.0012716000000000 ] - [ 0.0000000000000000, 0.0010088900000000, 0.0002940100000000 ] - [ 0.0000000000000000, -0.2346261800000000, -0.0232105200000000 ] - [ 0.0000000000000000, -0.0051293000000000, -0.0009795900000000 ] - [ 0.0000000000000000, 0.0025713700000000, 0.0002082100000000 ] - [ 0.0000000000000000, 0.0022012300000000, 0.0000771300000000 ] - [ 0.0000000000000000, -0.0110366800000000, 0.0028292700000000 ] - [ 0.0000000000000000, -0.0033020800000000, 0.0006870800000000 ] - [ 0.0000000000000000, 0.0023067600000000, -0.0006141500000000 ] - [ 0.0000000000000000, 0.0017957000000000, -0.0003489300000000 ] - [ 0.0095622800000000, 0.0071108500000000, 0.0168934800000000 ] - [ -0.0023352500000000, -0.0006730500000000, 0.0018478000000000 ] - [ -0.0003249400000000, 0.0021391400000000, 0.0000889700000000 ] - [ 0.0004483900000000, 0.0016327700000000, -0.0000208500000000 ] - [ 0.0092377800000000, -0.0055787400000000, 0.0027763500000000 ] - [ -0.0011318200000000, -0.0028289600000000, -0.0005537100000000 ] - [ -0.0002247200000000, 0.0015593000000000, -0.0000857500000000 ] - [ -0.0000991400000000, 0.0013768900000000, 0.0000567600000000 ] - [ -0.0095622800000000, 0.0071108500000000, 0.0168934800000000 ] - [ 0.0023352500000000, -0.0006730500000000, 0.0018478000000000 ] - [ 0.0003249400000000, 0.0021391400000000, 0.0000889700000000 ] - [ -0.0004483900000000, 0.0016327700000000, -0.0000208500000000 ] - [ -0.0092377800000000, -0.0055787400000000, 0.0027763500000000 ] - [ 0.0011318200000000, -0.0028289600000000, -0.0005537100000000 ] - [ 0.0002247200000000, 0.0015593000000000, -0.0000857500000000 ] - [ 0.0000991400000000, 0.0013768900000000, 0.0000567600000000 ] - [ -0.0142627600000000, -0.0007546800000000, -0.0097998300000000 ] - [ 0.0142627600000000, -0.0007546800000000, -0.0097998300000000 ] - [ 0.0000589600000000, 0.0026305900000000, -0.0000671800000000 ] - [ -0.0000589600000000, 0.0026305900000000, -0.0000671800000000 ] - [ 0.0021077600000000, -0.0063126700000000, 0.0013919100000000 ] - [ -0.0021077600000000, -0.0063126700000000, 0.0013919100000000 ] - [ 0.0001213200000000, 0.0020867600000000, 0.0001357300000000 ] - [ -0.0001213200000000, 0.0020867600000000, 0.0001357300000000 ] - [ -0.0010311300000000, 0.0032540100000000, -0.0001712300000000 ] - [ 0.0010311300000000, 0.0032540100000000, -0.0001712300000000 ] - [ 0.0040431700000000, 0.0032514100000000, 0.0004023300000000 ] - [ -0.0040431700000000, 0.0032514100000000, 0.0004023300000000 ] - [ 0.0007214800000000, 0.0008682700000000, -0.0007600700000000 ] - [ -0.0007214800000000, 0.0008682700000000, -0.0007600700000000 ] - [ -0.0006031300000000, 0.0018551000000000, -0.0004338300000000 ] - [ 0.0006031300000000, 0.0018551000000000, -0.0004338300000000 ]- atom: 105 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0445237800000000, -0.0335363600000000 ] - [ 0.0000000000000000, -0.0020443500000000, -0.0002809300000000 ] - [ 0.0000000000000000, 0.0019673600000000, -0.0001473100000000 ] - [ 0.0000000000000000, 0.0015694900000000, -0.0001149100000000 ] - [ 0.0000000000000000, 0.0001342900000000, 0.0072789300000000 ] - [ 0.0000000000000000, -0.0009780500000000, 0.0008176400000000 ] - [ 0.0000000000000000, 0.0020598700000000, -0.0000516600000000 ] - [ 0.0000000000000000, 0.0010448400000000, 0.0000731800000000 ] - [ -0.0025322300000000, 0.0016150200000000, -0.0023311500000000 ] - [ 0.0025322300000000, 0.0016150200000000, -0.0023311500000000 ] - [ 0.0009013800000000, 0.0017697500000000, 0.0002738300000000 ] - [ -0.0009013800000000, 0.0017697500000000, 0.0002738300000000 ] - [ 0.0032731500000000, -0.0008088400000000, -0.0013665800000000 ] - [ -0.0032731500000000, -0.0008088400000000, -0.0013665800000000 ] - [ -0.0001805400000000, 0.0014648300000000, 0.0003016300000000 ] - [ 0.0001805400000000, 0.0014648300000000, 0.0003016300000000 ] - [ 0.0050062000000000, 0.0063233700000000, 0.0004530100000000 ] - [ -0.0017392200000000, -0.0003950700000000, 0.0003787800000000 ] - [ 0.0000917800000000, 0.0018472800000000, 0.0002327200000000 ] - [ 0.0006423600000000, 0.0014710300000000, 0.0001888300000000 ] - [ 0.0009240100000000, 0.0015026300000000, -0.0002231100000000 ] - [ -0.0003857500000000, 0.0005581200000000, -0.0008001100000000 ] - [ -0.0005259400000000, 0.0010705900000000, -0.0003634400000000 ] - [ 0.0007301200000000, 0.0007553800000000, -0.0002924000000000 ] - [ -0.0050062000000000, 0.0063233700000000, 0.0004530100000000 ] - [ 0.0017392200000000, -0.0003950700000000, 0.0003787800000000 ] - [ -0.0000917800000000, 0.0018472800000000, 0.0002327200000000 ] - [ -0.0006423600000000, 0.0014710300000000, 0.0001888300000000 ] - [ -0.0009240100000000, 0.0015026300000000, -0.0002231100000000 ] - [ 0.0003857500000000, 0.0005581200000000, -0.0008001100000000 ] - [ 0.0005259400000000, 0.0010705900000000, -0.0003634400000000 ] - [ -0.0007301200000000, 0.0007553800000000, -0.0002924000000000 ] - [ 0.0000000000000000, 0.0021976900000000, -0.0004796300000000 ] - [ 0.0000000000000000, 0.0009174100000000, -0.0000651500000000 ] - [ 0.0000000000000000, 0.0024924500000000, 0.0019312500000000 ] - [ 0.0000000000000000, -0.0002519400000000, 0.0002629300000000 ] - [ 0.0000000000000000, 0.0061250100000000, -0.0038232100000000 ] - [ 0.0000000000000000, 0.0001875400000000, 0.0004599600000000 ] - [ 0.0000000000000000, 0.0017078100000000, -0.0002903700000000 ] - [ 0.0000000000000000, 0.0007338800000000, -0.0001245300000000 ] - [ 0.0000000000000000, -0.0024593700000000, -0.0012881300000000 ] - [ 0.0000000000000000, -0.0016341500000000, -0.0005936500000000 ] - [ 0.0000000000000000, 0.0017178300000000, 0.0004817500000000 ] - [ 0.0000000000000000, 0.0009269000000000, 0.0002888100000000 ] - [ 0.0000000000000000, -0.0468398700000000, 0.0395519400000000 ] - [ 0.0000000000000000, -0.0024878400000000, 0.0010738300000000 ] - [ 0.0000000000000000, 0.0021570800000000, -0.0003148900000000 ] - [ 0.0000000000000000, 0.0017586700000000, -0.0002856500000000 ] - [ -0.0399244300000000, -0.0499292100000000, -0.0104411200000000 ] - [ -0.0044053000000000, -0.0021219400000000, -0.0006378600000000 ] - [ 0.0002945400000000, 0.0015807500000000, 0.0002931400000000 ] - [ 0.0004774600000000, 0.0014160400000000, 0.0001276900000000 ] - [ 0.0023684200000000, -0.0054966800000000, 0.0041911300000000 ] - [ -0.0009069500000000, -0.0026047100000000, 0.0003593300000000 ] - [ 0.0005682300000000, 0.0015012100000000, -0.0004384600000000 ] - [ 0.0004174200000000, 0.0012637200000000, -0.0002911100000000 ] - [ 0.0399244300000000, -0.0499292100000000, -0.0104411200000000 ] - [ 0.0044053000000000, -0.0021219400000000, -0.0006378600000000 ] - [ -0.0002945400000000, 0.0015807500000000, 0.0002931400000000 ] - [ -0.0004774600000000, 0.0014160400000000, 0.0001276900000000 ] - [ -0.0023684200000000, -0.0054966800000000, 0.0041911300000000 ] - [ 0.0009069500000000, -0.0026047100000000, 0.0003593300000000 ] - [ -0.0005682300000000, 0.0015012100000000, -0.0004384600000000 ] - [ -0.0004174200000000, 0.0012637200000000, -0.0002911100000000 ] - [ 0.0017744300000000, -0.0062551100000000, -0.0039783500000000 ] - [ -0.0017744300000000, -0.0062551100000000, -0.0039783500000000 ] - [ -0.0000287000000000, 0.0016613700000000, 0.0005205400000000 ] - [ 0.0000287000000000, 0.0016613700000000, 0.0005205400000000 ] - [ -0.0024252800000000, -0.0037366700000000, 0.0051897300000000 ] - [ 0.0024252800000000, -0.0037366700000000, 0.0051897300000000 ] - [ 0.0002028200000000, 0.0016889400000000, -0.0004032700000000 ] - [ -0.0002028200000000, 0.0016889400000000, -0.0004032700000000 ] - [ 0.0031516600000000, -0.0015294700000000, 0.0000709400000000 ] - [ -0.0031516600000000, -0.0015294700000000, 0.0000709400000000 ] - [ -0.0001234300000000, 0.0014302000000000, 0.0003077000000000 ] - [ 0.0001234300000000, 0.0014302000000000, 0.0003077000000000 ] - [ -0.0029338400000000, 0.0027000700000000, 0.0013147500000000 ] - [ 0.0029338400000000, 0.0027000700000000, 0.0013147500000000 ] - [ 0.0008923400000000, 0.0022546600000000, -0.0006692500000000 ] - [ -0.0008923400000000, 0.0022546600000000, -0.0006692500000000 ] - [ -0.0111699700000000, -0.0110803300000000, 0.0091895400000000 ] - [ 0.0020596400000000, 0.0016254400000000, -0.0009555400000000 ] - [ 0.0002056600000000, -0.0017984500000000, -0.0002631300000000 ] - [ -0.0002099900000000, -0.0012470900000000, -0.0001978900000000 ] - [ -0.0008458700000000, -0.0017062700000000, 0.0023018600000000 ] - [ 0.0014242100000000, 0.0002232700000000, 0.0012255900000000 ] - [ 0.0006689300000000, -0.0022496100000000, -0.0004183700000000 ] - [ -0.0008423600000000, -0.0006816600000000, 0.0000443500000000 ] - [ 0.0111699700000000, -0.0110803300000000, 0.0091895400000000 ] - [ -0.0020596400000000, 0.0016254400000000, -0.0009555400000000 ] - [ -0.0002056600000000, -0.0017984500000000, -0.0002631300000000 ] - [ 0.0002099900000000, -0.0012470900000000, -0.0001978900000000 ] - [ 0.0008458700000000, -0.0017062700000000, 0.0023018600000000 ] - [ -0.0014242100000000, 0.0002232700000000, 0.0012255900000000 ] - [ -0.0006689300000000, -0.0022496100000000, -0.0004183700000000 ] - [ 0.0008423600000000, -0.0006816600000000, 0.0000443500000000 ] - [ 0.0000000000000000, -0.0237433500000000, -0.0115218800000000 ] - [ 0.0000000000000000, 0.0018330900000000, -0.0010558800000000 ] - [ 0.0000000000000000, -0.0031081700000000, 0.0000754900000000 ] - [ 0.0000000000000000, -0.0018372500000000, 0.0002780000000000 ] - [ 0.0000000000000000, -0.0038114900000000, -0.0000989500000000 ] - [ 0.0000000000000000, -0.0005975200000000, 0.0003081700000000 ] - [ 0.0000000000000000, -0.0038667200000000, 0.0013568300000000 ] - [ 0.0000000000000000, -0.0014801800000000, -0.0002069900000000 ] - [ 0.0000000000000000, 0.2349769100000000, 0.0208322900000000 ] - [ 0.0000000000000000, 0.0053596800000000, 0.0006897500000000 ] - [ 0.0000000000000000, -0.0023518400000000, -0.0004983500000000 ] - [ 0.0000000000000000, -0.0019825200000000, -0.0003686800000000 ] - [ 0.0000000000000000, 0.0107888400000000, -0.0031306300000000 ] - [ 0.0000000000000000, 0.0030807400000000, -0.0009823600000000 ] - [ 0.0000000000000000, -0.0025281300000000, 0.0003207100000000 ] - [ 0.0000000000000000, -0.0020163100000000, 0.0000566300000000 ] - [ -0.0093106400000000, -0.0068570100000000, -0.0167240900000000 ] - [ 0.0025035500000000, 0.0009509700000000, -0.0017182500000000 ] - [ 0.0004827900000000, -0.0018568700000000, 0.0000521700000000 ] - [ -0.0002918900000000, -0.0013494100000000, 0.0001606800000000 ] - [ -0.0093983900000000, 0.0053134200000000, -0.0026172100000000 ] - [ 0.0009714800000000, 0.0025494100000000, 0.0006949500000000 ] - [ 0.0000643000000000, -0.0018437800000000, 0.0002225900000000 ] - [ -0.0000586600000000, -0.0016620700000000, 0.0000809400000000 ] - [ 0.0093106400000000, -0.0068570100000000, -0.0167240900000000 ] - [ -0.0025035500000000, 0.0009509700000000, -0.0017182500000000 ] - [ -0.0004827900000000, -0.0018568700000000, 0.0000521700000000 ] - [ 0.0002918900000000, -0.0013494100000000, 0.0001606800000000 ] - [ 0.0093983900000000, 0.0053134200000000, -0.0026172100000000 ] - [ -0.0009714800000000, 0.0025494100000000, 0.0006949500000000 ] - [ -0.0000643000000000, -0.0018437800000000, 0.0002225900000000 ] - [ 0.0000586600000000, -0.0016620700000000, 0.0000809400000000 ] - [ 0.0142634200000000, 0.0012009000000000, 0.0099237000000000 ] - [ -0.0142634200000000, 0.0012009000000000, 0.0099237000000000 ] - [ -0.0000596300000000, -0.0021579800000000, 0.0001555200000000 ] - [ 0.0000596300000000, -0.0021579800000000, 0.0001555200000000 ] - [ -0.0021081900000000, 0.0058423200000000, -0.0013140500000000 ] - [ 0.0021081900000000, 0.0058423200000000, -0.0013140500000000 ] - [ -0.0001215700000000, -0.0025628800000000, -0.0000484600000000 ] - [ 0.0001215700000000, -0.0025628800000000, -0.0000484600000000 ] - [ 0.0010259400000000, -0.0030415700000000, -0.0001113900000000 ] - [ -0.0010259400000000, -0.0030415700000000, -0.0001113900000000 ] - [ -0.0040714200000000, -0.0030447200000000, -0.0006978300000000 ] - [ 0.0040714200000000, -0.0030447200000000, -0.0006978300000000 ] - [ -0.0007183000000000, -0.0010838900000000, 0.0004671500000000 ] - [ 0.0007183000000000, -0.0010838900000000, 0.0004671500000000 ] - [ 0.0005979000000000, -0.0020766400000000, 0.0001406000000000 ] - [ -0.0005979000000000, -0.0020766400000000, 0.0001406000000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0326707700000000, 0.0683447800000000 ] - [ 0.0000000000000000, -0.0001194800000000, 0.0006612400000000 ] - [ 0.0000000000000000, -0.0000067000000000, 0.0001366300000000 ] - [ 0.0000000000000000, 0.0000048000000000, 0.0000575400000000 ] - [ 0.0000000000000000, -0.0053080800000000, -0.0057803600000000 ] - [ 0.0000000000000000, -0.0000430500000000, -0.0002349100000000 ] - [ 0.0000000000000000, 0.0004647800000000, -0.0003725700000000 ] - [ 0.0000000000000000, -0.0000601900000000, -0.0000592600000000 ] - [ 0.0002206200000000, 0.0005390100000000, 0.0014019900000000 ] - [ -0.0002206200000000, 0.0005390100000000, 0.0014019900000000 ] - [ -0.0004805500000000, -0.0003470200000000, 0.0003530000000000 ] - [ 0.0004805500000000, -0.0003470200000000, 0.0003530000000000 ] - [ 0.0026415700000000, 0.0015343200000000, -0.0027119600000000 ] - [ -0.0026415700000000, 0.0015343200000000, -0.0027119600000000 ] - [ 0.0001367700000000, -0.0003329100000000, -0.0000185700000000 ] - [ -0.0001367700000000, -0.0003329100000000, -0.0000185700000000 ] - [ 0.0014804600000000, 0.0026480900000000, 0.0078638400000000 ] - [ -0.0003067000000000, 0.0000511800000000, 0.0008642900000000 ] - [ -0.0000198700000000, -0.0001244300000000, 0.0003400900000000 ] - [ -0.0001357000000000, -0.0000142900000000, 0.0001764000000000 ] - [ -0.0001713200000000, -0.0001615800000000, -0.0014999200000000 ] - [ 0.0002079900000000, -0.0000081300000000, -0.0002055400000000 ] - [ 0.0000840100000000, -0.0002199900000000, -0.0021020200000000 ] - [ -0.0000843700000000, 0.0000348300000000, -0.0010765700000000 ] - [ -0.0014804600000000, 0.0026480900000000, 0.0078638400000000 ] - [ 0.0003067000000000, 0.0000511800000000, 0.0008642900000000 ] - [ 0.0000198700000000, -0.0001244300000000, 0.0003400900000000 ] - [ 0.0001357000000000, -0.0000142900000000, 0.0001764000000000 ] - [ 0.0001713200000000, -0.0001615800000000, -0.0014999200000000 ] - [ -0.0002079900000000, -0.0000081300000000, -0.0002055400000000 ] - [ -0.0000840100000000, -0.0002199900000000, -0.0021020200000000 ] - [ 0.0000843700000000, 0.0000348300000000, -0.0010765700000000 ] - [ 0.0000000000000000, 0.0009271800000000, 0.0005305300000000 ] - [ 0.0000000000000000, 0.0001322900000000, 0.0000711300000000 ] - [ 0.0000000000000000, -0.0071536100000000, -0.0001680900000000 ] - [ 0.0000000000000000, -0.0002697300000000, 0.0000529400000000 ] - [ 0.0000000000000000, 0.0081923500000000, -0.0055324200000000 ] - [ 0.0000000000000000, 0.0005326000000000, 0.0002781400000000 ] - [ 0.0000000000000000, -0.0013865500000000, 0.0003260800000000 ] - [ 0.0000000000000000, -0.0000898000000000, 0.0001387300000000 ] - [ 0.0000000000000000, 0.0036683700000000, -0.0044013900000000 ] - [ 0.0000000000000000, 0.0002102200000000, -0.0002222500000000 ] - [ 0.0000000000000000, -0.0014769300000000, -0.0011771200000000 ] - [ 0.0000000000000000, -0.0004127700000000, -0.0002791900000000 ] - [ 0.0000000000000000, -0.0364340600000000, 0.0712928100000000 ] - [ 0.0000000000000000, 0.0002219300000000, 0.0008506100000000 ] - [ 0.0000000000000000, -0.0001069100000000, 0.0002862300000000 ] - [ 0.0000000000000000, 0.0001131000000000, 0.0000987200000000 ] - [ 0.0101152200000000, 0.0103451600000000, 0.0248701200000000 ] - [ 0.0007686000000000, 0.0006606100000000, 0.0011388800000000 ] - [ -0.0001101200000000, -0.0001330300000000, 0.0001451900000000 ] - [ -0.0001279600000000, -0.0001057100000000, 0.0000958500000000 ] - [ -0.0019147200000000, 0.0019391700000000, -0.0070446800000000 ] - [ 0.0005422900000000, 0.0004750200000000, -0.0018799800000000 ] - [ 0.0000000500000000, -0.0002160500000000, -0.0002582800000000 ] - [ 0.0000225200000000, -0.0001559500000000, -0.0001601100000000 ] - [ -0.0101152200000000, 0.0103451600000000, 0.0248701200000000 ] - [ -0.0007686000000000, 0.0006606100000000, 0.0011388800000000 ] - [ 0.0001101200000000, -0.0001330300000000, 0.0001451900000000 ] - [ 0.0001279600000000, -0.0001057100000000, 0.0000958500000000 ] - [ 0.0019147200000000, 0.0019391700000000, -0.0070446800000000 ] - [ -0.0005422900000000, 0.0004750200000000, -0.0018799800000000 ] - [ -0.0000000500000000, -0.0002160500000000, -0.0002582800000000 ] - [ -0.0000225200000000, -0.0001559500000000, -0.0001601100000000 ] - [ -0.0057396500000000, 0.0026069500000000, 0.0004878900000000 ] - [ 0.0057396500000000, 0.0026069500000000, 0.0004878900000000 ] - [ -0.0000072500000000, -0.0002798100000000, 0.0000151100000000 ] - [ 0.0000072500000000, -0.0002798100000000, 0.0000151100000000 ] - [ 0.0015239000000000, -0.0001820300000000, -0.0007351400000000 ] - [ -0.0015239000000000, -0.0001820300000000, -0.0007351400000000 ] - [ 0.0000433100000000, -0.0000815200000000, 0.0001214900000000 ] - [ -0.0000433100000000, -0.0000815200000000, 0.0001214900000000 ] - [ -0.0043948700000000, -0.0015471100000000, -0.0038581400000000 ] - [ 0.0043948700000000, -0.0015471100000000, -0.0038581400000000 ] - [ 0.0000438700000000, -0.0004361300000000, -0.0001599100000000 ] - [ -0.0000438700000000, -0.0004361300000000, -0.0001599100000000 ] - [ 0.0009965000000000, -0.0001976900000000, 0.0005202200000000 ] - [ -0.0009965000000000, -0.0001976900000000, 0.0005202200000000 ] - [ 0.0000506200000000, 0.0003518500000000, 0.0002785400000000 ] - [ -0.0000506200000000, 0.0003518500000000, 0.0002785400000000 ] - [ -0.0130312600000000, -0.0156226300000000, 0.0047553500000000 ] - [ 0.0010499600000000, -0.0001282100000000, -0.0014704300000000 ] - [ -0.0002819100000000, 0.0006446100000000, -0.0002188100000000 ] - [ 0.0001713000000000, 0.0002812600000000, -0.0000465600000000 ] - [ -0.0018648300000000, -0.0027227900000000, 0.0005159700000000 ] - [ -0.0001387200000000, -0.0006197600000000, 0.0004136800000000 ] - [ -0.0019128800000000, 0.0018461400000000, 0.0015128000000000 ] - [ 0.0001379700000000, 0.0001475200000000, 0.0004856400000000 ] - [ 0.0130312600000000, -0.0156226300000000, 0.0047553500000000 ] - [ -0.0010499600000000, -0.0001282100000000, -0.0014704300000000 ] - [ 0.0002819100000000, 0.0006446100000000, -0.0002188100000000 ] - [ -0.0001713000000000, 0.0002812600000000, -0.0000465600000000 ] - [ 0.0018648300000000, -0.0027227900000000, 0.0005159700000000 ] - [ 0.0001387200000000, -0.0006197600000000, 0.0004136800000000 ] - [ 0.0019128800000000, 0.0018461400000000, 0.0015128000000000 ] - [ -0.0001379700000000, 0.0001475200000000, 0.0004856400000000 ] - [ 0.0000000000000000, 0.0095567800000000, -0.0195836800000000 ] - [ 0.0000000000000000, 0.0009527700000000, -0.0010776400000000 ] - [ 0.0000000000000000, 0.0001616500000000, -0.0005699800000000 ] - [ 0.0000000000000000, 0.0002456600000000, -0.0001346800000000 ] - [ 0.0000000000000000, 0.0019655200000000, 0.0027013000000000 ] - [ 0.0000000000000000, -0.0001562900000000, 0.0003014800000000 ] - [ 0.0000000000000000, -0.0021572000000000, 0.0031786900000000 ] - [ 0.0000000000000000, -0.0007322200000000, 0.0007130000000000 ] - [ 0.0000000000000000, -0.0189554800000000, -0.2049170600000000 ] - [ 0.0000000000000000, -0.0007190700000000, -0.0018884800000000 ] - [ 0.0000000000000000, 0.0004649300000000, -0.0003641700000000 ] - [ 0.0000000000000000, 0.0003335700000000, -0.0002012300000000 ] - [ 0.0000000000000000, -0.0031064300000000, 0.0093212500000000 ] - [ 0.0000000000000000, -0.0009430400000000, 0.0007452900000000 ] - [ 0.0000000000000000, 0.0003596600000000, 0.0005608100000000 ] - [ 0.0000000000000000, 0.0000940600000000, 0.0000260700000000 ] - [ 0.0101395700000000, 0.0099574600000000, 0.0044148300000000 ] - [ -0.0010962200000000, 0.0003609600000000, -0.0003979700000000 ] - [ 0.0001753300000000, 0.0000180600000000, -0.0001689500000000 ] - [ 0.0000126000000000, 0.0000967200000000, -0.0000566300000000 ] - [ 0.0127430900000000, 0.0002482300000000, 0.0140925000000000 ] - [ -0.0028084500000000, -0.0000409300000000, 0.0016504600000000 ] - [ -0.0000704300000000, 0.0000656600000000, 0.0001664800000000 ] - [ -0.0000987800000000, 0.0000071700000000, 0.0001569500000000 ] - [ -0.0101395700000000, 0.0099574600000000, 0.0044148300000000 ] - [ 0.0010962200000000, 0.0003609600000000, -0.0003979700000000 ] - [ -0.0001753300000000, 0.0000180600000000, -0.0001689500000000 ] - [ -0.0000126000000000, 0.0000967200000000, -0.0000566300000000 ] - [ -0.0127430900000000, 0.0002482300000000, 0.0140925000000000 ] - [ 0.0028084500000000, -0.0000409300000000, 0.0016504600000000 ] - [ 0.0000704300000000, 0.0000656600000000, 0.0001664800000000 ] - [ 0.0000987800000000, 0.0000071700000000, 0.0001569500000000 ] - [ 0.0011995000000000, -0.0042507800000000, -0.0059955000000000 ] - [ -0.0011995000000000, -0.0042507800000000, -0.0059955000000000 ] - [ 0.0000036800000000, 0.0006659300000000, -0.0002842100000000 ] - [ -0.0000036800000000, 0.0006659300000000, -0.0002842100000000 ] - [ -0.0000375500000000, 0.0001861700000000, 0.0048306800000000 ] - [ 0.0000375500000000, 0.0001861700000000, 0.0048306800000000 ] - [ 0.0000025800000000, -0.0000181000000000, 0.0001959000000000 ] - [ -0.0000025800000000, -0.0000181000000000, 0.0001959000000000 ] - [ -0.0003537400000000, 0.0006548100000000, -0.0011048200000000 ] - [ 0.0003537400000000, 0.0006548100000000, -0.0011048200000000 ] - [ -0.0001566500000000, 0.0000797100000000, -0.0011093500000000 ] - [ 0.0001566500000000, 0.0000797100000000, -0.0011093500000000 ] - [ 0.0007737200000000, 0.0005017300000000, 0.0038619100000000 ] - [ -0.0007737200000000, 0.0005017300000000, 0.0038619100000000 ] - [ -0.0002384000000000, 0.0001805200000000, -0.0000167100000000 ] - [ 0.0002384000000000, 0.0001805200000000, -0.0000167100000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0347187900000000, -0.0710035600000000 ] - [ 0.0000000000000000, 0.0003397100000000, -0.0005927800000000 ] - [ 0.0000000000000000, 0.0002225700000000, -0.0000660000000000 ] - [ 0.0000000000000000, 0.0002135900000000, 0.0000126200000000 ] - [ 0.0000000000000000, 0.0050098700000000, 0.0058378200000000 ] - [ 0.0000000000000000, -0.0001764200000000, 0.0003115500000000 ] - [ 0.0000000000000000, -0.0006898200000000, 0.0004432500000000 ] - [ 0.0000000000000000, -0.0001593800000000, 0.0001304000000000 ] - [ -0.0002215900000000, -0.0003134100000000, -0.0013502900000000 ] - [ 0.0002215900000000, -0.0003134100000000, -0.0013502900000000 ] - [ 0.0004780400000000, 0.0005643000000000, -0.0002811600000000 ] - [ -0.0004780400000000, 0.0005643000000000, -0.0002811600000000 ] - [ -0.0026432200000000, -0.0017465800000000, 0.0027846600000000 ] - [ 0.0026432200000000, -0.0017465800000000, 0.0027846600000000 ] - [ -0.0001335500000000, 0.0001116100000000, 0.0000915200000000 ] - [ 0.0001335500000000, 0.0001116100000000, 0.0000915200000000 ] - [ -0.0015949900000000, -0.0025679300000000, -0.0080269300000000 ] - [ 0.0001785900000000, 0.0000159700000000, -0.0010132500000000 ] - [ -0.0001058600000000, 0.0001937700000000, -0.0004883300000000 ] - [ 0.0000069000000000, 0.0000821800000000, -0.0003278500000000 ] - [ 0.0002803700000000, 0.0000765100000000, 0.0013408400000000 ] - [ -0.0000764800000000, -0.0000574800000000, 0.0000538100000000 ] - [ 0.0000506500000000, 0.0001481300000000, 0.0019520400000000 ] - [ 0.0002112500000000, -0.0001015100000000, 0.0009261000000000 ] - [ 0.0015949900000000, -0.0025679300000000, -0.0080269300000000 ] - [ -0.0001785900000000, 0.0000159700000000, -0.0010132500000000 ] - [ 0.0001058600000000, 0.0001937700000000, -0.0004883300000000 ] - [ -0.0000069000000000, 0.0000821800000000, -0.0003278500000000 ] - [ -0.0002803700000000, 0.0000765100000000, 0.0013408400000000 ] - [ 0.0000764800000000, -0.0000574800000000, 0.0000538100000000 ] - [ -0.0000506500000000, 0.0001481300000000, 0.0019520400000000 ] - [ -0.0002112500000000, -0.0001015100000000, 0.0009261000000000 ] - [ 0.0000000000000000, -0.0009484100000000, -0.0003678800000000 ] - [ 0.0000000000000000, -0.0001420800000000, 0.0001094200000000 ] - [ 0.0000000000000000, 0.0071301700000000, 0.0003612800000000 ] - [ 0.0000000000000000, 0.0002586400000000, 0.0001250900000000 ] - [ 0.0000000000000000, -0.0082400800000000, 0.0057395700000000 ] - [ 0.0000000000000000, -0.0005206800000000, -0.0001003800000000 ] - [ 0.0000000000000000, 0.0013763100000000, -0.0001391100000000 ] - [ 0.0000000000000000, 0.0001007800000000, 0.0000424500000000 ] - [ 0.0000000000000000, -0.0042126900000000, 0.0043965300000000 ] - [ 0.0000000000000000, -0.0007113900000000, 0.0002015500000000 ] - [ 0.0000000000000000, 0.0009719800000000, 0.0011561000000000 ] - [ 0.0000000000000000, -0.0000932600000000, 0.0002579800000000 ] - [ 0.0000000000000000, 0.0338933200000000, -0.0682123000000000 ] - [ 0.0000000000000000, 0.0002799600000000, -0.0008696900000000 ] - [ 0.0000000000000000, 0.0006040200000000, -0.0003029400000000 ] - [ 0.0000000000000000, 0.0003879700000000, -0.0001188300000000 ] - [ -0.0104816100000000, -0.0104819400000000, -0.0252518800000000 ] - [ -0.0009183600000000, -0.0005945200000000, -0.0012897100000000 ] - [ -0.0000177400000000, 0.0001982200000000, -0.0002953200000000 ] - [ -0.0000007200000000, 0.0001719800000000, -0.0002448900000000 ] - [ 0.0020569100000000, -0.0019825200000000, 0.0068961700000000 ] - [ -0.0004172400000000, -0.0005416600000000, 0.0017319400000000 ] - [ 0.0001276900000000, 0.0001462200000000, 0.0001090300000000 ] - [ 0.0001059800000000, 0.0000878900000000, 0.0000099100000000 ] - [ 0.0104816100000000, -0.0104819400000000, -0.0252518800000000 ] - [ 0.0009183600000000, -0.0005945200000000, -0.0012897100000000 ] - [ 0.0000177400000000, 0.0001982200000000, -0.0002953200000000 ] - [ 0.0000007200000000, 0.0001719800000000, -0.0002448900000000 ] - [ -0.0020569100000000, -0.0019825200000000, 0.0068961700000000 ] - [ 0.0004172400000000, -0.0005416600000000, 0.0017319400000000 ] - [ -0.0001276900000000, 0.0001462200000000, 0.0001090300000000 ] - [ -0.0001059800000000, 0.0000878900000000, 0.0000099100000000 ] - [ 0.0057668700000000, -0.0026241000000000, -0.0003248900000000 ] - [ -0.0057668700000000, -0.0026241000000000, -0.0003248900000000 ] - [ 0.0000074400000000, 0.0002666400000000, 0.0001625900000000 ] - [ -0.0000074400000000, 0.0002666400000000, 0.0001625900000000 ] - [ -0.0015137200000000, 0.0001911600000000, 0.0009354700000000 ] - [ 0.0015137200000000, 0.0001911600000000, 0.0009354700000000 ] - [ -0.0000447600000000, 0.0000903400000000, 0.0000579700000000 ] - [ 0.0000447600000000, 0.0000903400000000, 0.0000579700000000 ] - [ 0.0043876000000000, 0.0010527400000000, 0.0038433100000000 ] - [ -0.0043876000000000, 0.0010527400000000, 0.0038433100000000 ] - [ -0.0000416000000000, -0.0000710400000000, 0.0001370600000000 ] - [ 0.0000416000000000, -0.0000710400000000, 0.0001370600000000 ] - [ -0.0010063800000000, 0.0007242100000000, -0.0005208400000000 ] - [ 0.0010063800000000, 0.0007242100000000, -0.0005208400000000 ] - [ -0.0000519400000000, 0.0001510100000000, -0.0002979500000000 ] - [ 0.0000519400000000, 0.0001510100000000, -0.0002979500000000 ] - [ 0.0132069300000000, 0.0158658500000000, -0.0046010800000000 ] - [ -0.0008879000000000, 0.0004187200000000, 0.0016017500000000 ] - [ 0.0004360600000000, -0.0003526800000000, 0.0003493700000000 ] - [ -0.0000105300000000, 0.0000035600000000, 0.0001814300000000 ] - [ 0.0017315600000000, 0.0024580900000000, -0.0003543900000000 ] - [ -0.0000225400000000, 0.0003323500000000, -0.0002768900000000 ] - [ 0.0017493800000000, -0.0021253700000000, -0.0013779100000000 ] - [ -0.0002970000000000, -0.0004344700000000, -0.0003480900000000 ] - [ -0.0132069300000000, 0.0158658500000000, -0.0046010800000000 ] - [ 0.0008879000000000, 0.0004187200000000, 0.0016017500000000 ] - [ -0.0004360600000000, -0.0003526800000000, 0.0003493700000000 ] - [ 0.0000105300000000, 0.0000035600000000, 0.0001814300000000 ] - [ -0.0017315600000000, 0.0024580900000000, -0.0003543900000000 ] - [ 0.0000225400000000, 0.0003323500000000, -0.0002768900000000 ] - [ -0.0017493800000000, -0.0021253700000000, -0.0013779100000000 ] - [ 0.0002970000000000, -0.0004344700000000, -0.0003480900000000 ] - [ 0.0000000000000000, -0.0089831700000000, 0.0197009600000000 ] - [ 0.0000000000000000, -0.0004813000000000, 0.0011648400000000 ] - [ 0.0000000000000000, 0.0003128700000000, 0.0006583400000000 ] - [ 0.0000000000000000, 0.0002271500000000, 0.0002208900000000 ] - [ 0.0000000000000000, -0.0023932800000000, -0.0026119300000000 ] - [ 0.0000000000000000, -0.0003189700000000, -0.0002182300000000 ] - [ 0.0000000000000000, 0.0016937600000000, -0.0030931700000000 ] - [ 0.0000000000000000, 0.0002584800000000, -0.0006268600000000 ] - [ 0.0000000000000000, 0.0250684300000000, 0.2047862600000000 ] - [ 0.0000000000000000, 0.0009501300000000, 0.0016059700000000 ] - [ 0.0000000000000000, -0.0002418200000000, 0.0000765100000000 ] - [ 0.0000000000000000, -0.0001122900000000, -0.0000870900000000 ] - [ 0.0000000000000000, 0.0028536600000000, -0.0095997300000000 ] - [ 0.0000000000000000, 0.0007266100000000, -0.0010355200000000 ] - [ 0.0000000000000000, -0.0005744700000000, -0.0008500300000000 ] - [ 0.0000000000000000, -0.0003113800000000, -0.0003143900000000 ] - [ -0.0098837200000000, -0.0096058700000000, -0.0043604900000000 ] - [ 0.0012608300000000, -0.0000747100000000, 0.0005174400000000 ] - [ -0.0000176700000000, 0.0002711600000000, 0.0003067000000000 ] - [ 0.0001477100000000, 0.0001914100000000, 0.0001933100000000 ] - [ -0.0129235200000000, -0.0006460000000000, -0.0140431200000000 ] - [ 0.0026558000000000, -0.0002545100000000, -0.0015188400000000 ] - [ -0.0000902600000000, -0.0003491100000000, -0.0000297100000000 ] - [ -0.0000606500000000, -0.0002920900000000, -0.0000198600000000 ] - [ 0.0098837200000000, -0.0096058700000000, -0.0043604900000000 ] - [ -0.0012608300000000, -0.0000747100000000, 0.0005174400000000 ] - [ 0.0000176700000000, 0.0002711600000000, 0.0003067000000000 ] - [ -0.0001477100000000, 0.0001914100000000, 0.0001933100000000 ] - [ 0.0129235200000000, -0.0006460000000000, -0.0140431200000000 ] - [ -0.0026558000000000, -0.0002545100000000, -0.0015188400000000 ] - [ 0.0000902600000000, -0.0003491100000000, -0.0000297100000000 ] - [ 0.0000606500000000, -0.0002920900000000, -0.0000198600000000 ] - [ -0.0011574400000000, 0.0047111400000000, 0.0061633000000000 ] - [ 0.0011574400000000, 0.0047111400000000, 0.0061633000000000 ] - [ -0.0000034800000000, -0.0001904900000000, 0.0003693600000000 ] - [ 0.0000034800000000, -0.0001904900000000, 0.0003693600000000 ] - [ 0.0000230800000000, -0.0006647800000000, -0.0047493300000000 ] - [ -0.0000230800000000, -0.0006647800000000, -0.0047493300000000 ] - [ -0.0000020000000000, -0.0004513700000000, -0.0001097700000000 ] - [ 0.0000020000000000, -0.0004513700000000, -0.0001097700000000 ] - [ 0.0003571600000000, -0.0004456300000000, 0.0008232500000000 ] - [ -0.0003571600000000, -0.0004456300000000, 0.0008232500000000 ] - [ 0.0001558000000000, 0.0001386600000000, 0.0008186100000000 ] - [ -0.0001558000000000, 0.0001386600000000, 0.0008186100000000 ] - [ -0.0007626600000000, -0.0007259700000000, -0.0041459700000000 ] - [ 0.0007626600000000, -0.0007259700000000, -0.0041459700000000 ] - [ 0.0002264000000000, -0.0003932400000000, -0.0002726900000000 ] - [ -0.0002264000000000, -0.0003932400000000, -0.0002726900000000 ]