# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/be1969d5-ad5e-4cc9-93d2-b0cb618f0bf7/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 RbBS2 / R-3c (167) / materials id 15013](https://mdr.nims.go.jp/datasets/9395dbe1-f660-40ed-9a66-b2be397fd9ef) ## 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: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.944295333333340, 4.586641049999995, 2.978220969999997 ] # a - [ -7.944295336666658, 4.586641049999995, 2.978220969999997 ] # b - [ 0.000000003333342, -9.173282100000005, 2.978220969999997 ] # c points: - symbol: B # 1 coordinates: [ 0.136957570000000, 0.363042420000002, 0.250000000000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.250000000000000, 0.136957580000003, 0.363042430000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.363042430000000, 0.250000000000001, 0.136957570000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.863042430000000, 0.636957570000002, 0.750000000000000 ] mass: 10.811000 - symbol: B # 5 coordinates: [ 0.750000000000000, 0.863042430000001, 0.636957580000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.636957570000000, 0.750000000000000, 0.863042420000000 ] mass: 10.811000 - symbol: S # 7 coordinates: [ 0.867209390000000, 0.750000000000002, 0.632790610000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.750000000000000, 0.632790620000001, 0.867209390000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.632790610000000, 0.867209380000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.132790610000000, 0.249999990000002, 0.367209390000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.250000000000000, 0.367209400000003, 0.132790610000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.367209390000000, 0.132790610000001, 0.250000000000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.525377140000000, 0.750000000000000, 0.974622850000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.750000000000000, 0.974622860000001, 0.525377150000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.974622860000000, 0.525377140000002, 0.750000000000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.474622860000000, 0.250000000000001, 0.025377140000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.250000000000000, 0.025377150000003, 0.474622860000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.025377140000000, 0.474622850000002, 0.250000000000000 ] mass: 32.065000 - symbol: Rb # 19 coordinates: [ 0.801481410000000, 0.698518580000002, 0.250000000000000 ] mass: 85.467800 - symbol: Rb # 20 coordinates: [ 0.250000000000000, 0.801481420000003, 0.698518590000000 ] mass: 85.467800 - symbol: Rb # 21 coordinates: [ 0.698518590000000, 0.250000000000001, 0.801481410000000 ] mass: 85.467800 - symbol: Rb # 22 coordinates: [ 0.198518590000000, 0.301481410000002, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 23 coordinates: [ 0.750000000000000, 0.198518600000001, 0.301481410000000 ] mass: 85.467800 - symbol: Rb # 24 coordinates: [ 0.301481410000000, 0.749999990000000, 0.198518590000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.062938244226289, 0.036337412270699, 0.111923640552881 ] # a* - [ -0.062938244226289, 0.036337412224959, 0.111923640552882 ] # b* - [ 0.000000000000000, -0.072674824495659, 0.111923640552881 ] # c*unit_cell: lattice: - [ 15.888590669999999, 0.000000000000000, 0.000000000000000 ] # a - [ -7.944295340000000, 13.759923150000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.934662910000000 ] # c points: - symbol: B # 1 coordinates: [ 0.553624240000000, 0.333333330000000, 0.583333330000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.333333330000000, 0.553624240000000, 0.916666670000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.113042430000000, 0.113042430000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.113042430000000, 0.000000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.333333330000000, 0.779709090000000, 0.416666670000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.553624240000000, 0.220290910000000, 0.083333330000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.220290910000000, 0.666666670000000, 0.916666670000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 8 coordinates: [ 0.000000000000000, 0.886957570000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 9 coordinates: [ 0.779709090000000, 0.446375760000000, 0.583333330000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 10 coordinates: [ 0.779709090000000, 0.333333330000000, 0.083333330000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 11 coordinates: [ 0.000000000000000, 0.113042430000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 12 coordinates: [ 0.220290910000000, 0.553624240000000, 0.416666670000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 13 coordinates: [ 0.886957570000000, 0.000000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 14 coordinates: [ 0.666666670000000, 0.220290910000000, 0.583333330000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 15 coordinates: [ 0.446375760000000, 0.779709090000000, 0.916666670000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 16 coordinates: [ 0.446375760000000, 0.666666670000000, 0.416666670000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 17 coordinates: [ 0.666666670000000, 0.446375760000000, 0.083333330000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 18 coordinates: [ 0.886957570000000, 0.886957570000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 6 - symbol: S # 19 coordinates: [ 0.117209390000000, 0.117209390000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.333333330000000, 0.549457280000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.549457280000000, 0.333333330000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.549457280000000, 0.216123940000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.783876060000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.117209390000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.442043810000000, 0.108710480000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.333333330000000, 0.891289520000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.224622860000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.224622860000000, 0.224622860000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.333333330000000, 0.442043810000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.442043810000000, 0.333333330000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.783876060000000, 0.450542720000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 32 coordinates: [ 0.000000000000000, 0.882790610000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 33 coordinates: [ 0.216123940000000, 0.666666670000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 34 coordinates: [ 0.216123940000000, 0.549457280000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.117209390000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 36 coordinates: [ 0.783876060000000, 0.333333330000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 37 coordinates: [ 0.108710480000000, 0.442043810000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 38 coordinates: [ 0.000000000000000, 0.224622860000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 39 coordinates: [ 0.891289520000000, 0.333333330000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 40 coordinates: [ 0.891289520000000, 0.557956190000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 41 coordinates: [ 0.000000000000000, 0.775377140000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 42 coordinates: [ 0.108710480000000, 0.666666670000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 43 coordinates: [ 0.450542720000000, 0.783876060000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 44 coordinates: [ 0.666666670000000, 0.216123940000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 45 coordinates: [ 0.882790610000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 46 coordinates: [ 0.882790610000000, 0.882790610000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 47 coordinates: [ 0.666666670000000, 0.450542720000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 48 coordinates: [ 0.450542720000000, 0.666666670000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 49 coordinates: [ 0.775377140000000, 0.775377140000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 50 coordinates: [ 0.666666670000000, 0.557956190000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 51 coordinates: [ 0.557956190000000, 0.666666670000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 52 coordinates: [ 0.557956190000000, 0.891289520000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 53 coordinates: [ 0.666666670000000, 0.108710480000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 54 coordinates: [ 0.775377140000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 30 - symbol: Rb # 55 coordinates: [ 0.218148080000000, 0.333333330000000, 0.583333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 56 coordinates: [ 0.333333330000000, 0.218148080000000, 0.916666670000000 ] mass: 85.467800 reduced_to: 56 - symbol: Rb # 57 coordinates: [ 0.448518590000000, 0.448518590000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 58 coordinates: [ 0.448518590000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 58 - symbol: Rb # 59 coordinates: [ 0.333333330000000, 0.115185260000000, 0.416666670000000 ] mass: 85.467800 reduced_to: 59 - symbol: Rb # 60 coordinates: [ 0.218148080000000, 0.884814740000000, 0.083333330000000 ] mass: 85.467800 reduced_to: 60 - symbol: Rb # 61 coordinates: [ 0.884814740000000, 0.666666670000000, 0.916666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 62 coordinates: [ 0.000000000000000, 0.551481410000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 56 - symbol: Rb # 63 coordinates: [ 0.115185260000000, 0.781851920000000, 0.583333330000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 64 coordinates: [ 0.115185260000000, 0.333333330000000, 0.083333330000000 ] mass: 85.467800 reduced_to: 58 - symbol: Rb # 65 coordinates: [ 0.000000000000000, 0.448518590000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 59 - symbol: Rb # 66 coordinates: [ 0.884814740000000, 0.218148080000000, 0.416666670000000 ] mass: 85.467800 reduced_to: 60 - symbol: Rb # 67 coordinates: [ 0.551481410000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 68 coordinates: [ 0.666666670000000, 0.884814740000000, 0.583333330000000 ] mass: 85.467800 reduced_to: 56 - symbol: Rb # 69 coordinates: [ 0.781851920000000, 0.115185260000000, 0.916666670000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 70 coordinates: [ 0.781851920000000, 0.666666670000000, 0.416666670000000 ] mass: 85.467800 reduced_to: 58 - symbol: Rb # 71 coordinates: [ 0.666666670000000, 0.781851920000000, 0.083333330000000 ] mass: 85.467800 reduced_to: 59 - symbol: Rb # 72 coordinates: [ 0.551481410000000, 0.551481410000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 60supercell: lattice: - [ 15.888590669999999, 0.000000000000000, 0.000000000000000 ] # a - [ -7.944295340000000, 13.759923150000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.869325820000000 ] # c points: - symbol: B # 1 coordinates: [ 0.553624240000000, 0.333333330000000, 0.291666665000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.553624240000000, 0.333333330000000, 0.791666665000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.333333330000000, 0.553624240000000, 0.458333335000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.333333330000000, 0.553624240000000, 0.958333335000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 5 coordinates: [ 0.113042430000000, 0.113042430000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.113042430000000, 0.113042430000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 7 coordinates: [ 0.113042430000000, 0.000000000000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.113042430000000, 0.000000000000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 9 coordinates: [ 0.333333330000000, 0.779709090000000, 0.208333335000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.333333330000000, 0.779709090000000, 0.708333335000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 11 coordinates: [ 0.553624240000000, 0.220290910000000, 0.041666665000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.553624240000000, 0.220290910000000, 0.541666665000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 13 coordinates: [ 0.220290910000000, 0.666666670000000, 0.458333335000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 14 coordinates: [ 0.220290910000000, 0.666666670000000, 0.958333335000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 15 coordinates: [ 0.000000000000000, 0.886957570000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 16 coordinates: [ 0.000000000000000, 0.886957570000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 17 coordinates: [ 0.779709090000000, 0.446375760000000, 0.291666665000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 18 coordinates: [ 0.779709090000000, 0.446375760000000, 0.791666665000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 19 coordinates: [ 0.779709090000000, 0.333333330000000, 0.041666665000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 20 coordinates: [ 0.779709090000000, 0.333333330000000, 0.541666665000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 21 coordinates: [ 0.000000000000000, 0.113042430000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 22 coordinates: [ 0.000000000000000, 0.113042430000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 23 coordinates: [ 0.220290910000000, 0.553624240000000, 0.208333335000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 24 coordinates: [ 0.220290910000000, 0.553624240000000, 0.708333335000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 25 coordinates: [ 0.886957570000000, 0.000000000000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 26 coordinates: [ 0.886957570000000, 0.000000000000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 27 coordinates: [ 0.666666670000000, 0.220290910000000, 0.291666665000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 28 coordinates: [ 0.666666670000000, 0.220290910000000, 0.791666665000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 29 coordinates: [ 0.446375760000000, 0.779709090000000, 0.458333335000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 30 coordinates: [ 0.446375760000000, 0.779709090000000, 0.958333335000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 31 coordinates: [ 0.446375760000000, 0.666666670000000, 0.208333335000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 32 coordinates: [ 0.446375760000000, 0.666666670000000, 0.708333335000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 33 coordinates: [ 0.666666670000000, 0.446375760000000, 0.041666665000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 34 coordinates: [ 0.666666670000000, 0.446375760000000, 0.541666665000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 35 coordinates: [ 0.886957570000000, 0.886957570000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 36 coordinates: [ 0.886957570000000, 0.886957570000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 11 - symbol: S # 37 coordinates: [ 0.117209390000000, 0.117209390000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.117209390000000, 0.117209390000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.549457280000000, 0.208333335000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.549457280000000, 0.708333335000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.549457280000000, 0.333333330000000, 0.041666665000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.549457280000000, 0.333333330000000, 0.541666665000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.549457280000000, 0.216123940000000, 0.291666665000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.549457280000000, 0.216123940000000, 0.791666665000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.333333330000000, 0.783876060000000, 0.458333335000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.333333330000000, 0.783876060000000, 0.958333335000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.117209390000000, 0.000000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.117209390000000, 0.000000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 49 coordinates: [ 0.442043810000000, 0.108710480000000, 0.041666665000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.442043810000000, 0.108710480000000, 0.541666665000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.333333330000000, 0.891289520000000, 0.208333335000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.333333330000000, 0.891289520000000, 0.708333335000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 53 coordinates: [ 0.224622860000000, 0.000000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.224622860000000, 0.000000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.224622860000000, 0.224622860000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.224622860000000, 0.224622860000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.333333330000000, 0.442043810000000, 0.458333335000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.333333330000000, 0.442043810000000, 0.958333335000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.442043810000000, 0.333333330000000, 0.291666665000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 60 coordinates: [ 0.442043810000000, 0.333333330000000, 0.791666665000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 61 coordinates: [ 0.783876060000000, 0.450542720000000, 0.041666665000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.783876060000000, 0.450542720000000, 0.541666665000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 63 coordinates: [ 0.000000000000000, 0.882790610000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 64 coordinates: [ 0.000000000000000, 0.882790610000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 65 coordinates: [ 0.216123940000000, 0.666666670000000, 0.208333335000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 66 coordinates: [ 0.216123940000000, 0.666666670000000, 0.708333335000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 67 coordinates: [ 0.216123940000000, 0.549457280000000, 0.458333335000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 68 coordinates: [ 0.216123940000000, 0.549457280000000, 0.958333335000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 69 coordinates: [ 0.000000000000000, 0.117209390000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 70 coordinates: [ 0.000000000000000, 0.117209390000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 71 coordinates: [ 0.783876060000000, 0.333333330000000, 0.291666665000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 72 coordinates: [ 0.783876060000000, 0.333333330000000, 0.791666665000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 73 coordinates: [ 0.108710480000000, 0.442043810000000, 0.208333335000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 74 coordinates: [ 0.108710480000000, 0.442043810000000, 0.708333335000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 75 coordinates: [ 0.000000000000000, 0.224622860000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 76 coordinates: [ 0.000000000000000, 0.224622860000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 77 coordinates: [ 0.891289520000000, 0.333333330000000, 0.041666665000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 78 coordinates: [ 0.891289520000000, 0.333333330000000, 0.541666665000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 79 coordinates: [ 0.891289520000000, 0.557956190000000, 0.291666665000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 80 coordinates: [ 0.891289520000000, 0.557956190000000, 0.791666665000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 81 coordinates: [ 0.000000000000000, 0.775377140000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 82 coordinates: [ 0.000000000000000, 0.775377140000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 83 coordinates: [ 0.108710480000000, 0.666666670000000, 0.458333335000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 84 coordinates: [ 0.108710480000000, 0.666666670000000, 0.958333335000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 85 coordinates: [ 0.450542720000000, 0.783876060000000, 0.208333335000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 86 coordinates: [ 0.450542720000000, 0.783876060000000, 0.708333335000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 87 coordinates: [ 0.666666670000000, 0.216123940000000, 0.041666665000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 88 coordinates: [ 0.666666670000000, 0.216123940000000, 0.541666665000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 89 coordinates: [ 0.882790610000000, 0.000000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 90 coordinates: [ 0.882790610000000, 0.000000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 91 coordinates: [ 0.882790610000000, 0.882790610000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 92 coordinates: [ 0.882790610000000, 0.882790610000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 93 coordinates: [ 0.666666670000000, 0.450542720000000, 0.291666665000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 94 coordinates: [ 0.666666670000000, 0.450542720000000, 0.791666665000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 95 coordinates: [ 0.450542720000000, 0.666666670000000, 0.458333335000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 96 coordinates: [ 0.450542720000000, 0.666666670000000, 0.958333335000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 97 coordinates: [ 0.775377140000000, 0.775377140000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 98 coordinates: [ 0.775377140000000, 0.775377140000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 99 coordinates: [ 0.666666670000000, 0.557956190000000, 0.041666665000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 100 coordinates: [ 0.666666670000000, 0.557956190000000, 0.541666665000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 101 coordinates: [ 0.557956190000000, 0.666666670000000, 0.208333335000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 102 coordinates: [ 0.557956190000000, 0.666666670000000, 0.708333335000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 103 coordinates: [ 0.557956190000000, 0.891289520000000, 0.458333335000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 104 coordinates: [ 0.557956190000000, 0.891289520000000, 0.958333335000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 105 coordinates: [ 0.666666670000000, 0.108710480000000, 0.291666665000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 106 coordinates: [ 0.666666670000000, 0.108710480000000, 0.791666665000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 107 coordinates: [ 0.775377140000000, 0.000000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 108 coordinates: [ 0.775377140000000, 0.000000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 59 - symbol: Rb # 109 coordinates: [ 0.218148080000000, 0.333333330000000, 0.291666665000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 110 coordinates: [ 0.218148080000000, 0.333333330000000, 0.791666665000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 111 coordinates: [ 0.333333330000000, 0.218148080000000, 0.458333335000000 ] mass: 85.467800 reduced_to: 111 - symbol: Rb # 112 coordinates: [ 0.333333330000000, 0.218148080000000, 0.958333335000000 ] mass: 85.467800 reduced_to: 111 - symbol: Rb # 113 coordinates: [ 0.448518590000000, 0.448518590000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 114 coordinates: [ 0.448518590000000, 0.448518590000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 115 coordinates: [ 0.448518590000000, 0.000000000000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 115 - symbol: Rb # 116 coordinates: [ 0.448518590000000, 0.000000000000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 115 - symbol: Rb # 117 coordinates: [ 0.333333330000000, 0.115185260000000, 0.208333335000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 118 coordinates: [ 0.333333330000000, 0.115185260000000, 0.708333335000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 119 coordinates: [ 0.218148080000000, 0.884814740000000, 0.041666665000000 ] mass: 85.467800 reduced_to: 119 - symbol: Rb # 120 coordinates: [ 0.218148080000000, 0.884814740000000, 0.541666665000000 ] mass: 85.467800 reduced_to: 119 - symbol: Rb # 121 coordinates: [ 0.884814740000000, 0.666666670000000, 0.458333335000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 122 coordinates: [ 0.884814740000000, 0.666666670000000, 0.958333335000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 123 coordinates: [ 0.000000000000000, 0.551481410000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 111 - symbol: Rb # 124 coordinates: [ 0.000000000000000, 0.551481410000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 111 - symbol: Rb # 125 coordinates: [ 0.115185260000000, 0.781851920000000, 0.291666665000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 126 coordinates: [ 0.115185260000000, 0.781851920000000, 0.791666665000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 127 coordinates: [ 0.115185260000000, 0.333333330000000, 0.041666665000000 ] mass: 85.467800 reduced_to: 115 - symbol: Rb # 128 coordinates: [ 0.115185260000000, 0.333333330000000, 0.541666665000000 ] mass: 85.467800 reduced_to: 115 - symbol: Rb # 129 coordinates: [ 0.000000000000000, 0.448518590000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 130 coordinates: [ 0.000000000000000, 0.448518590000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 131 coordinates: [ 0.884814740000000, 0.218148080000000, 0.208333335000000 ] mass: 85.467800 reduced_to: 119 - symbol: Rb # 132 coordinates: [ 0.884814740000000, 0.218148080000000, 0.708333335000000 ] mass: 85.467800 reduced_to: 119 - symbol: Rb # 133 coordinates: [ 0.551481410000000, 0.000000000000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 134 coordinates: [ 0.551481410000000, 0.000000000000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 135 coordinates: [ 0.666666670000000, 0.884814740000000, 0.291666665000000 ] mass: 85.467800 reduced_to: 111 - symbol: Rb # 136 coordinates: [ 0.666666670000000, 0.884814740000000, 0.791666665000000 ] mass: 85.467800 reduced_to: 111 - symbol: Rb # 137 coordinates: [ 0.781851920000000, 0.115185260000000, 0.458333335000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 138 coordinates: [ 0.781851920000000, 0.115185260000000, 0.958333335000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 139 coordinates: [ 0.781851920000000, 0.666666670000000, 0.208333335000000 ] mass: 85.467800 reduced_to: 115 - symbol: Rb # 140 coordinates: [ 0.781851920000000, 0.666666670000000, 0.708333335000000 ] mass: 85.467800 reduced_to: 115 - symbol: Rb # 141 coordinates: [ 0.666666670000000, 0.781851920000000, 0.041666665000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 142 coordinates: [ 0.666666670000000, 0.781851920000000, 0.541666665000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 143 coordinates: [ 0.551481410000000, 0.551481410000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 119 - symbol: Rb # 144 coordinates: [ 0.551481410000000, 0.551481410000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 119displacements:- atom: 1 displacement: [ -0.0050000000025107, 0.0086602540363948, 0.0000000000000000 ] forces: - [ 0.1347249900000000, -0.2107529800000000, -0.0001979300000000 ] - [ 0.0000028800000000, -0.0001178900000000, -0.0000007500000000 ] - [ -0.0001324500000000, 0.0008126900000000, -0.0001676000000000 ] - [ -0.0000391100000000, 0.0001793500000000, 0.0000459200000000 ] - [ -0.0006369900000000, -0.0009941100000000, 0.0002633900000000 ] - [ -0.0001346900000000, -0.0001006400000000, -0.0000281400000000 ] - [ 0.0005408800000000, -0.0002802000000000, 0.0000076200000000 ] - [ 0.0002051300000000, -0.0000154800000000, -0.0000119800000000 ] - [ -0.0006350200000000, 0.0008427200000000, -0.0000919600000000 ] - [ -0.0000904300000000, 0.0001785800000000, 0.0000097700000000 ] - [ 0.0003416300000000, -0.0009317500000000, 0.0004443000000000 ] - [ 0.0003451000000000, -0.0009300500000000, -0.0004202900000000 ] - [ 0.0003717500000000, 0.0005111600000000, -0.0000118600000000 ] - [ -0.0000396700000000, 0.0001577600000000, -0.0000003800000000 ] - [ -0.0004324800000000, -0.0001361400000000, 0.0000473700000000 ] - [ -0.0000619100000000, -0.0000939600000000, -0.0000192200000000 ] - [ 0.0162195900000000, -0.0138017500000000, -0.0000552100000000 ] - [ 0.0001055900000000, -0.0000160600000000, -0.0000003100000000 ] - [ -0.0000274600000000, -0.0008774700000000, 0.0000194700000000 ] - [ -0.0000156500000000, -0.0008845700000000, -0.0000214000000000 ] - [ -0.0006349000000000, 0.0004912200000000, -0.0000207700000000 ] - [ -0.0000893100000000, 0.0001043500000000, -0.0000040300000000 ] - [ -0.0004171900000000, 0.0000689200000000, 0.0000226600000000 ] - [ -0.0001139800000000, -0.0000791400000000, 0.0000025900000000 ] - [ -0.0010151700000000, -0.0002888600000000, -0.0001824500000000 ] - [ -0.0003757600000000, -0.0000370500000000, 0.0000319500000000 ] - [ -0.0263252600000000, -0.0035654000000000, -0.0000301800000000 ] - [ 0.0000670500000000, -0.0001555800000000, 0.0000003200000000 ] - [ 0.0003341400000000, 0.0011026600000000, 0.0001183900000000 ] - [ 0.0001121000000000, 0.0003792200000000, -0.0000232800000000 ] - [ -0.0005977500000000, 0.0003766400000000, 0.0000287000000000 ] - [ 0.0000415400000000, 0.0000793800000000, -0.0000013700000000 ] - [ 0.0001121300000000, -0.0004604300000000, -0.0001120500000000 ] - [ 0.0001121900000000, -0.0004651300000000, 0.0000885000000000 ] - [ -0.0001114100000000, 0.0002447500000000, 0.0000154700000000 ] - [ -0.0000475300000000, -0.0000433300000000, 0.0000033100000000 ] - [ 0.0003800700000000, 0.0000765700000000, -0.0000723900000000 ] - [ 0.0000482200000000, 0.0000896200000000, 0.0000146800000000 ] - [ 0.0002622100000000, -0.0002607600000000, -0.0000049200000000 ] - [ 0.0000735200000000, -0.0001081800000000, -0.0000128500000000 ] - [ -0.0003137600000000, 0.0005769300000000, 0.0000604100000000 ] - [ -0.0003160100000000, 0.0005589100000000, -0.0000434800000000 ] - [ -0.0455954500000000, 0.1138437000000000, 0.0000106300000000 ] - [ -0.0000871200000000, 0.0000045500000000, -0.0000009400000000 ] - [ -0.0003332900000000, -0.0004387200000000, 0.0001090300000000 ] - [ -0.0000887400000000, -0.0000334700000000, -0.0000125200000000 ] - [ 0.0001933400000000, 0.0002139600000000, 0.0000026500000000 ] - [ 0.0001208000000000, 0.0000428200000000, -0.0000068500000000 ] - [ -0.0001665500000000, 0.0004226200000000, -0.0005927800000000 ] - [ -0.0002291600000000, 0.0005277600000000, 0.0006475800000000 ] - [ 0.0001938700000000, -0.0011401700000000, -0.0002306100000000 ] - [ 0.0000718700000000, -0.0002103500000000, 0.0000176800000000 ] - [ -0.0007661900000000, 0.0004116200000000, -0.0000757000000000 ] - [ -0.0002263300000000, 0.0000042400000000, 0.0000019100000000 ] - [ 0.0005692900000000, 0.0010904300000000, 0.0005260200000000 ] - [ 0.0001014900000000, 0.0000516800000000, -0.0001932400000000 ] - [ 0.0005068100000000, -0.0007202200000000, -0.0002412400000000 ] - [ 0.0001118900000000, -0.0000777100000000, 0.0001893300000000 ] - [ -0.0910404200000000, 0.0177325500000000, -0.0004007400000000 ] - [ 0.0000223200000000, 0.0000463300000000, -0.0000016900000000 ] - [ -0.0001710000000000, 0.0004663500000000, 0.0000658200000000 ] - [ -0.0001980200000000, 0.0004653100000000, -0.0000693800000000 ] - [ 0.0000355600000000, -0.0000678700000000, 0.0000123800000000 ] - [ 0.0000267000000000, -0.0000923800000000, 0.0000090900000000 ] - [ 0.0000306000000000, -0.0005335000000000, 0.0000475900000000 ] - [ -0.0000758800000000, -0.0000581500000000, -0.0000043800000000 ] - [ 0.0001311000000000, -0.0004489700000000, 0.0000112000000000 ] - [ 0.0000192100000000, -0.0001704300000000, 0.0000002100000000 ] - [ 0.0005918800000000, 0.0004306700000000, -0.0000950300000000 ] - [ 0.0000976300000000, 0.0001447900000000, 0.0000046900000000 ] - [ 0.0020449000000000, 0.0079211700000000, 0.0000729900000000 ] - [ 0.0000617800000000, 0.0000773700000000, 0.0000009200000000 ] - [ 0.0002339000000000, 0.0000429700000000, 0.0000928200000000 ] - [ 0.0000975800000000, 0.0001071900000000, -0.0000112300000000 ] - [ 0.0006654000000000, -0.0002078300000000, 0.0000477100000000 ] - [ 0.0001195200000000, -0.0001117700000000, 0.0000093600000000 ] - [ -0.0000286200000000, 0.0002876400000000, -0.0001295300000000 ] - [ -0.0000126000000000, 0.0003088100000000, 0.0001019600000000 ] - [ -0.0068832900000000, -0.0023471600000000, 0.0000359000000000 ] - [ -0.0000608400000000, -0.0000345800000000, 0.0000032400000000 ] - [ 0.0000762300000000, -0.0000531300000000, 0.0000938500000000 ] - [ -0.0000551800000000, 0.0000618400000000, -0.0000547700000000 ] - [ -0.0002367100000000, -0.0001191000000000, -0.0001445700000000 ] - [ 0.0000732700000000, -0.0000529000000000, 0.0000445400000000 ] - [ 0.0004436700000000, -0.0003575100000000, -0.0000244500000000 ] - [ 0.0000829000000000, 0.0000119100000000, 0.0000127300000000 ] - [ -0.0000332100000000, 0.0003983400000000, -0.0003406300000000 ] - [ -0.0000658900000000, 0.0003773600000000, 0.0003335700000000 ] - [ 0.0001992400000000, -0.0001230500000000, 0.0000389300000000 ] - [ -0.0000666400000000, -0.0000199100000000, -0.0000078700000000 ] - [ 0.0003571500000000, -0.0001334900000000, 0.0000605900000000 ] - [ 0.0000599900000000, -0.0001002100000000, -0.0000098000000000 ] - [ 0.0096211700000000, 0.0899869400000000, 0.0000024800000000 ] - [ -0.0000747500000000, 0.0001229900000000, 0.0000001200000000 ] - [ 0.0001607700000000, -0.0007404600000000, -0.0000983900000000 ] - [ 0.0000994800000000, -0.0001874300000000, 0.0000149000000000 ] - [ 0.0001378800000000, -0.0002380600000000, -0.0000109200000000 ] - [ 0.0000598500000000, 0.0000601300000000, 0.0000127300000000 ] - [ -0.0002507400000000, 0.0002038400000000, 0.0003995000000000 ] - [ -0.0002053600000000, 0.0002675200000000, -0.0004251800000000 ] - [ 0.0005146100000000, -0.0005795500000000, 0.0000965600000000 ] - [ -0.0000658600000000, -0.0000448200000000, -0.0000153500000000 ] - [ -0.0002172500000000, -0.0011494900000000, 0.0003080100000000 ] - [ -0.0000937600000000, -0.0003863700000000, -0.0001291000000000 ] - [ 0.0073604900000000, -0.0039156700000000, 0.0000319000000000 ] - [ -0.0000710800000000, 0.0001557600000000, 0.0000029700000000 ] - [ 0.0011482800000000, -0.0000631900000000, -0.0002501600000000 ] - [ 0.0003847200000000, -0.0000574900000000, 0.0001072000000000 ] - [ -0.0016109800000000, 0.0004778900000000, -0.0000482100000000 ] - [ -0.0000146000000000, -0.0000059300000000, -0.0000004200000000 ] - [ 0.0005392700000000, -0.0009610500000000, 0.0012532600000000 ] - [ 0.0001632700000000, -0.0000976000000000, -0.0001348000000000 ] - [ -0.0007208800000000, 0.0007632100000000, -0.0014327400000000 ] - [ 0.0000310100000000, 0.0000112200000000, 0.0001860300000000 ] - [ 0.0006511000000000, 0.0026634900000000, -0.0012344800000000 ] - [ 0.0000225500000000, 0.0000681400000000, 0.0000921300000000 ] - [ 0.0029211900000000, -0.0007991800000000, 0.0001545300000000 ] - [ 0.0001101300000000, -0.0000123900000000, -0.0000285200000000 ] - [ 0.0001724800000000, 0.0000610500000000, 0.0000161600000000 ] - [ 0.0001620300000000, 0.0000946800000000, -0.0000166100000000 ] - [ -0.0000109200000000, 0.0003361000000000, 0.0004529400000000 ] - [ 0.0000206000000000, 0.0000020000000000, -0.0000738700000000 ] - [ 0.0001777900000000, -0.0001971300000000, -0.0003202500000000 ] - [ 0.0000064900000000, -0.0000649100000000, 0.0000365100000000 ] - [ 0.0003282400000000, 0.0004575900000000, -0.0000200900000000 ] - [ 0.0000238400000000, 0.0000084400000000, 0.0000005800000000 ] - [ -0.0001854500000000, 0.0000172500000000, -0.0000613300000000 ] - [ -0.0001618100000000, -0.0000542100000000, 0.0000671700000000 ] - [ -0.0001060500000000, -0.0005642800000000, 0.0000031800000000 ] - [ -0.0000375100000000, -0.0000336700000000, 0.0000105100000000 ] - [ -0.0008848800000000, -0.0003586300000000, 0.0003909300000000 ] - [ -0.0000763700000000, -0.0000090000000000, -0.0000510200000000 ] - [ -0.0002151800000000, 0.0010596800000000, 0.0012518700000000 ] - [ -0.0000430800000000, 0.0001070200000000, -0.0001791100000000 ] - [ -0.0005414100000000, 0.0009453600000000, 0.0000266300000000 ] - [ -0.0000274800000000, 0.0000313600000000, -0.0000008500000000 ] - [ -0.0006515500000000, 0.0000298200000000, -0.0007716300000000 ] - [ -0.0001179400000000, 0.0000363100000000, 0.0001197900000000 ] - [ -0.0002304200000000, 0.0009208900000000, -0.0001776800000000 ] - [ 0.0000135000000000, 0.0000128700000000, 0.0000471100000000 ] - [ -0.0000458800000000, 0.0001557600000000, -0.0000383000000000 ] - [ -0.0000928900000000, 0.0001641800000000, 0.0000427000000000 ] - [ -0.0007955100000000, 0.0020223400000000, 0.0008090100000000 ] - [ 0.0000032700000000, 0.0000007300000000, -0.0000653700000000 ]- atom: 1 displacement: [ 0.0050000000025107, -0.0086602540363948, 0.0000000000000000 ] forces: - [ -0.1385603800000000, 0.2176274700000000, 0.0001716100000000 ] - [ -0.0002094100000000, 0.0001182600000000, 0.0000000500000000 ] - [ 0.0002371600000000, -0.0009956000000000, 0.0001683000000000 ] - [ 0.0001425600000000, -0.0003587500000000, -0.0000467700000000 ] - [ 0.0007441600000000, 0.0011831400000000, -0.0002656600000000 ] - [ 0.0002405800000000, 0.0002843500000000, 0.0000279000000000 ] - [ -0.0003417800000000, 0.0002819400000000, -0.0000072300000000 ] - [ -0.0000000600000000, 0.0000149400000000, 0.0000127300000000 ] - [ 0.0005308100000000, -0.0006650600000000, 0.0000925200000000 ] - [ -0.0000148800000000, 0.0000013200000000, -0.0000091600000000 ] - [ -0.0004448500000000, 0.0007511900000000, -0.0004439700000000 ] - [ -0.0004487300000000, 0.0007486000000000, 0.0004209900000000 ] - [ -0.0005784600000000, -0.0005118200000000, 0.0000108000000000 ] - [ -0.0001684700000000, -0.0001569900000000, -0.0000003200000000 ] - [ 0.0005360600000000, -0.0000411200000000, -0.0000474000000000 ] - [ 0.0001652100000000, -0.0000834500000000, 0.0000185900000000 ] - [ -0.0160618000000000, 0.0140031300000000, 0.0000558600000000 ] - [ 0.0000063300000000, 0.0001981100000000, -0.0000000700000000 ] - [ 0.0002352700000000, 0.0008792900000000, -0.0000188800000000 ] - [ 0.0002231900000000, 0.0008859500000000, 0.0000221200000000 ] - [ 0.0005309700000000, -0.0003142200000000, 0.0000213800000000 ] - [ -0.0000138900000000, 0.0000731900000000, 0.0000046900000000 ] - [ 0.0003055900000000, -0.0002519100000000, -0.0000220300000000 ] - [ 0.0000017400000000, -0.0001028400000000, -0.0000022200000000 ] - [ 0.0008114700000000, 0.0002913900000000, 0.0001819400000000 ] - [ 0.0001706200000000, 0.0000379300000000, -0.0000327000000000 ] - [ 0.0266242100000000, 0.0031395800000000, 0.0000307100000000 ] - [ 0.0000381600000000, -0.0000242700000000, -0.0000009900000000 ] - [ -0.0002323700000000, -0.0009158900000000, -0.0001192400000000 ] - [ -0.0000105000000000, -0.0001912500000000, 0.0000229400000000 ] - [ 0.0008016100000000, -0.0003788300000000, -0.0000278900000000 ] - [ 0.0001643900000000, -0.0000795300000000, 0.0000020800000000 ] - [ -0.0002171300000000, 0.0006378200000000, 0.0001135200000000 ] - [ -0.0002170200000000, 0.0006415200000000, -0.0000888000000000 ] - [ 0.0000031600000000, -0.0004271000000000, -0.0000147500000000 ] - [ -0.0000582900000000, -0.0001399400000000, -0.0000030000000000 ] - [ -0.0002941100000000, 0.0000684600000000, 0.0000726200000000 ] - [ 0.0000362300000000, 0.0000564500000000, -0.0000147200000000 ] - [ -0.0001724000000000, 0.0001142700000000, 0.0000045000000000 ] - [ 0.0000155100000000, -0.0000395600000000, 0.0000125600000000 ] - [ 0.0001431000000000, -0.0005755900000000, -0.0000628300000000 ] - [ 0.0001455300000000, -0.0005569000000000, 0.0000456500000000 ] - [ 0.0493859600000000, -0.1210246100000000, -0.0000025400000000 ] - [ 0.0000005900000000, -0.0001498500000000, 0.0000007700000000 ] - [ 0.0002530600000000, 0.0005874800000000, -0.0001090000000000 ] - [ 0.0000088400000000, 0.0001817600000000, 0.0000126400000000 ] - [ -0.0000217800000000, -0.0002143600000000, -0.0000020900000000 ] - [ 0.0000495400000000, -0.0000422700000000, 0.0000069000000000 ] - [ 0.0002906300000000, -0.0002102100000000, 0.0005970000000000 ] - [ 0.0003539500000000, -0.0003144600000000, -0.0006511200000000 ] - [ -0.0000727500000000, 0.0009337900000000, 0.0002312200000000 ] - [ 0.0000503100000000, 0.0000006500000000, -0.0000176000000000 ] - [ 0.0005279400000000, -0.0004099700000000, 0.0000737400000000 ] - [ -0.0000174700000000, -0.0000038000000000, -0.0000017700000000 ] - [ -0.0006946200000000, -0.0013129700000000, -0.0005269300000000 ] - [ -0.0002267500000000, -0.0002684500000000, 0.0001937400000000 ] - [ -0.0006297500000000, 0.0009368100000000, 0.0002411800000000 ] - [ -0.0002347500000000, 0.0002896300000000, -0.0001903200000000 ] - [ 0.0895847800000000, -0.0184572700000000, 0.0004078900000000 ] - [ 0.0002221200000000, -0.0000466700000000, 0.0000016400000000 ] - [ 0.0002545400000000, -0.0003200500000000, -0.0000657200000000 ] - [ 0.0002813400000000, -0.0003187400000000, 0.0000694100000000 ] - [ 0.0000514800000000, -0.0000806200000000, -0.0000127400000000 ] - [ 0.0000580300000000, -0.0000556500000000, -0.0000095200000000 ] - [ -0.0001993300000000, 0.0005304900000000, -0.0000477400000000 ] - [ -0.0000921300000000, 0.0000537400000000, 0.0000041200000000 ] - [ -0.0002150900000000, 0.0003031500000000, -0.0000114200000000 ] - [ -0.0001017300000000, 0.0000232000000000, -0.0000002600000000 ] - [ -0.0006780600000000, -0.0002839600000000, 0.0000957000000000 ] - [ -0.0001823900000000, 0.0000027700000000, -0.0000043400000000 ] - [ -0.0019501100000000, -0.0079287200000000, -0.0000726800000000 ] - [ 0.0001064400000000, -0.0000730200000000, -0.0000006500000000 ] - [ -0.0001115400000000, 0.0001741200000000, -0.0000935300000000 ] - [ 0.0000268900000000, 0.0001087500000000, 0.0000111200000000 ] - [ -0.0005438800000000, -0.0000038400000000, -0.0000460900000000 ] - [ 0.0000030100000000, -0.0000994100000000, -0.0000092600000000 ] - [ -0.0002139600000000, -0.0002873100000000, 0.0001305900000000 ] - [ -0.0002297600000000, -0.0003083500000000, -0.0001027000000000 ] - [ 0.0067572200000000, 0.0021175400000000, -0.0000361400000000 ] - [ -0.0000636600000000, -0.0001811600000000, -0.0000030900000000 ] - [ -0.0001980100000000, 0.0002634700000000, -0.0000937700000000 ] - [ -0.0000675100000000, 0.0001495100000000, 0.0000544200000000 ] - [ 0.0004774200000000, 0.0001182500000000, 0.0001437200000000 ] - [ 0.0001691400000000, 0.0000520900000000, -0.0000446800000000 ] - [ -0.0003567800000000, 0.0005039200000000, 0.0000245700000000 ] - [ 0.0000033800000000, 0.0001332000000000, -0.0000125400000000 ] - [ 0.0001138100000000, -0.0005481000000000, 0.0003420500000000 ] - [ 0.0001466600000000, -0.0005265000000000, -0.0003351600000000 ] - [ -0.0003692500000000, 0.0001214900000000, -0.0000390900000000 ] - [ -0.0001039100000000, 0.0000191200000000, 0.0000076900000000 ] - [ -0.0004417800000000, -0.0000129200000000, -0.0000609100000000 ] - [ -0.0001443700000000, -0.0000457500000000, 0.0000097800000000 ] - [ -0.0085035000000000, -0.0887082700000000, 0.0000035900000000 ] - [ -0.0000144200000000, 0.0000247700000000, 0.0000001500000000 ] - [ 0.0000117800000000, 0.0007391000000000, 0.0000983900000000 ] - [ 0.0000732300000000, 0.0001847500000000, -0.0000148700000000 ] - [ -0.0000123300000000, 0.0004548900000000, 0.0000113100000000 ] - [ 0.0000649700000000, 0.0001562700000000, -0.0000130200000000 ] - [ 0.0003737400000000, -0.0004153300000000, -0.0004000900000000 ] - [ 0.0003275400000000, -0.0004782900000000, 0.0004260000000000 ] - [ -0.0007571500000000, 0.0005780100000000, -0.0000948600000000 ] - [ -0.0001782100000000, 0.0000453400000000, 0.0000154600000000 ] - [ 0.0000925800000000, 0.0009360900000000, -0.0003084800000000 ] - [ -0.0000309400000000, 0.0001710600000000, 0.0001293600000000 ] - [ -0.0074082000000000, 0.0041213000000000, -0.0000297800000000 ] - [ -0.0000510600000000, 0.0000538600000000, -0.0000031000000000 ] - [ -0.0009065900000000, 0.0000625500000000, 0.0002500100000000 ] - [ -0.0001405600000000, 0.0000568100000000, -0.0001074000000000 ] - [ 0.0016051600000000, -0.0004787900000000, 0.0000482500000000 ] - [ 0.0000048600000000, 0.0000059800000000, 0.0000004900000000 ] - [ -0.0005362900000000, 0.0009597500000000, -0.0012528300000000 ] - [ -0.0001587100000000, 0.0000897400000000, 0.0001352200000000 ] - [ 0.0007250600000000, -0.0007597300000000, 0.0014312000000000 ] - [ -0.0000257700000000, -0.0000026900000000, -0.0001868000000000 ] - [ -0.0006361300000000, -0.0026722000000000, 0.0012323600000000 ] - [ -0.0000128500000000, -0.0000683600000000, -0.0000926500000000 ] - [ -0.0029320400000000, 0.0008146500000000, -0.0001582700000000 ] - [ -0.0001149000000000, 0.0000205000000000, 0.0000285500000000 ] - [ -0.0001783900000000, -0.0000699200000000, -0.0000163200000000 ] - [ -0.0001675700000000, -0.0001032500000000, 0.0000174200000000 ] - [ -0.0000001400000000, -0.0003372700000000, -0.0004535000000000 ] - [ -0.0000299900000000, -0.0000021700000000, 0.0000740000000000 ] - [ -0.0001724400000000, 0.0001893400000000, 0.0003183800000000 ] - [ -0.0000017100000000, 0.0000566000000000, -0.0000365000000000 ] - [ -0.0003234700000000, -0.0004479100000000, 0.0000203900000000 ] - [ -0.0000193800000000, 0.0000004400000000, -0.0000002300000000 ] - [ 0.0001952300000000, -0.0000175500000000, 0.0000617900000000 ] - [ 0.0001715900000000, 0.0000543100000000, -0.0000675900000000 ] - [ 0.0001050200000000, 0.0005736400000000, -0.0000008600000000 ] - [ 0.0000327100000000, 0.0000421100000000, -0.0000104700000000 ] - [ 0.0008845900000000, 0.0003473000000000, -0.0003924500000000 ] - [ 0.0000720400000000, 0.0000000400000000, 0.0000507700000000 ] - [ 0.0002063700000000, -0.0010620200000000, -0.0012530000000000 ] - [ 0.0000335800000000, -0.0001073200000000, 0.0001795200000000 ] - [ 0.0005467700000000, -0.0009521200000000, -0.0000262500000000 ] - [ 0.0000320600000000, -0.0000393600000000, 0.0000008500000000 ] - [ 0.0006589200000000, -0.0000223700000000, 0.0007714000000000 ] - [ 0.0001237900000000, -0.0000281300000000, -0.0001203000000000 ] - [ 0.0002419400000000, -0.0009224500000000, 0.0001784500000000 ] - [ -0.0000037600000000, -0.0000130200000000, -0.0000473300000000 ] - [ 0.0000413600000000, -0.0001475300000000, 0.0000382900000000 ] - [ 0.0000881800000000, -0.0001558300000000, -0.0000426000000000 ] - [ 0.0007866000000000, -0.0020213100000000, -0.0007996800000000 ] - [ -0.0000082300000000, -0.0000096300000000, 0.0000657100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002621000000000, -0.0002134800000000, -0.0592119200000000 ] - [ -0.0001028700000000, -0.0000004700000000, 0.0000202300000000 ] - [ 0.0002197000000000, -0.0004912000000000, 0.0001602400000000 ] - [ 0.0000047700000000, -0.0000293700000000, 0.0000123800000000 ] - [ -0.0001147100000000, -0.0003110500000000, 0.0001599800000000 ] - [ 0.0000987700000000, 0.0001499600000000, 0.0000124800000000 ] - [ 0.0001225700000000, 0.0000207300000000, -0.0000034000000000 ] - [ 0.0001128900000000, -0.0000084000000000, -0.0000019400000000 ] - [ -0.0000320300000000, 0.0000517300000000, -0.0000003200000000 ] - [ -0.0000481700000000, 0.0000843200000000, -0.0000023000000000 ] - [ -0.0001602300000000, 0.0003196100000000, 0.0000682100000000 ] - [ 0.0000412600000000, -0.0005626200000000, 0.0000690900000000 ] - [ 0.0000670500000000, -0.0001111100000000, -0.0000341200000000 ] - [ -0.0001363900000000, 0.0000193100000000, -0.0000039100000000 ] - [ 0.0000041700000000, -0.0001987100000000, -0.0000009900000000 ] - [ 0.0000703100000000, -0.0000730100000000, 0.0000042400000000 ] - [ 0.0000210900000000, 0.0001661500000000, 0.0052214500000000 ] - [ 0.0000573700000000, 0.0000916500000000, 0.0000042800000000 ] - [ 0.0000655200000000, -0.0000021400000000, 0.0000240900000000 ] - [ 0.0001474700000000, -0.0000020800000000, 0.0000242700000000 ] - [ 0.0000405400000000, 0.0000182200000000, 0.0000002200000000 ] - [ -0.0000610900000000, 0.0000904600000000, -0.0000022300000000 ] - [ -0.0001483600000000, -0.0001618700000000, -0.0000005000000000 ] - [ -0.0000468000000000, -0.0000890000000000, -0.0000024200000000 ] - [ -0.0002732900000000, -0.0001113800000000, -0.0000345600000000 ] - [ -0.0000703100000000, 0.0000189300000000, -0.0000038200000000 ] - [ 0.0000783600000000, -0.0000720000000000, 0.0052220300000000 ] - [ 0.0000525300000000, -0.0000896600000000, 0.0000041300000000 ] - [ 0.0000979400000000, -0.0000156300000000, -0.0000006400000000 ] - [ 0.0000315900000000, 0.0001099500000000, 0.0000043800000000 ] - [ 0.0000811000000000, 0.0000202000000000, -0.0000040400000000 ] - [ 0.0000918000000000, -0.0000081500000000, -0.0000020400000000 ] - [ -0.0001368800000000, -0.0003658700000000, 0.0000684300000000 ] - [ 0.0000646700000000, 0.0005166600000000, 0.0000693100000000 ] - [ -0.0000745000000000, -0.0001292700000000, 0.0000000200000000 ] - [ -0.0000569800000000, -0.0000964300000000, -0.0000023600000000 ] - [ -0.0000288300000000, 0.0000885500000000, -0.0000165600000000 ] - [ 0.0000441300000000, 0.0000781400000000, 0.0000115500000000 ] - [ 0.0001163200000000, -0.0000578600000000, -0.0000173600000000 ] - [ 0.0000429700000000, -0.0000688100000000, 0.0000113800000000 ] - [ 0.0000529100000000, 0.0000166100000000, -0.0003102000000000 ] - [ -0.0002326800000000, 0.0000166300000000, -0.0003245700000000 ] - [ -0.0002082100000000, -0.0000944500000000, 0.0160276100000000 ] - [ -0.0000431700000000, -0.0000722100000000, -0.0000077700000000 ] - [ -0.0001095100000000, 0.0000713200000000, 0.0000206300000000 ] - [ -0.0000271000000000, 0.0000686700000000, 0.0000034900000000 ] - [ 0.0000925900000000, 0.0001441400000000, 0.0000005000000000 ] - [ 0.0000784200000000, -0.0000199000000000, 0.0000036800000000 ] - [ 0.0000050400000000, -0.0001059200000000, 0.0000624600000000 ] - [ 0.0001713600000000, 0.0003356000000000, 0.0000695900000000 ] - [ 0.0000401600000000, -0.0000441200000000, -0.0000490400000000 ] - [ 0.0000575400000000, -0.0000959100000000, 0.0000111100000000 ] - [ -0.0001581900000000, -0.0000536700000000, -0.0000487800000000 ] - [ -0.0001320300000000, 0.0000030800000000, 0.0000157600000000 ] - [ 0.0002045300000000, 0.0003474500000000, 0.0001479000000000 ] - [ -0.0001089900000000, -0.0001486900000000, 0.0000681900000000 ] - [ -0.0003264700000000, 0.0005589700000000, 0.0001504000000000 ] - [ -0.0000128600000000, 0.0000632700000000, 0.0000678100000000 ] - [ 0.0005572600000000, -0.0004906900000000, 0.0209666200000000 ] - [ 0.0001216700000000, -0.0000021400000000, -0.0000064400000000 ] - [ 0.0000752900000000, 0.0001080700000000, -0.0000223900000000 ] - [ -0.0000076700000000, 0.0000443900000000, -0.0000136200000000 ] - [ 0.0000166700000000, -0.0000914300000000, -0.0000062200000000 ] - [ 0.0000430300000000, -0.0000718700000000, 0.0000046600000000 ] - [ -0.0000492300000000, 0.0000243300000000, -0.0000020400000000 ] - [ -0.0000860500000000, 0.0000011600000000, 0.0000036500000000 ] - [ -0.0002024000000000, 0.0000370300000000, -0.0000453600000000 ] - [ -0.0000115900000000, -0.0000927300000000, -0.0000005000000000 ] - [ 0.0001192400000000, 0.0001854100000000, -0.0000453700000000 ] - [ -0.0000714200000000, 0.0000551900000000, -0.0000000900000000 ] - [ 0.0000889300000000, 0.0000193100000000, 0.0007045700000000 ] - [ 0.0000838900000000, 0.0000025700000000, -0.0000047600000000 ] - [ 0.0001222500000000, 0.0001533600000000, -0.0000275300000000 ] - [ 0.0000534600000000, 0.0001039400000000, 0.0000158600000000 ] - [ 0.0000003100000000, -0.0000601200000000, -0.0000253400000000 ] - [ 0.0000695600000000, -0.0001087000000000, 0.0000157600000000 ] - [ -0.0000783800000000, -0.0000105700000000, -0.0000154500000000 ] - [ -0.0001679000000000, -0.0000105200000000, -0.0000141800000000 ] - [ 0.0001762800000000, -0.0001301500000000, -0.0028284500000000 ] - [ -0.0000643100000000, -0.0001075400000000, 0.0000012200000000 ] - [ -0.0001219600000000, 0.0001802400000000, 0.0000100400000000 ] - [ -0.0000653000000000, 0.0000963700000000, 0.0000187500000000 ] - [ -0.0000683600000000, 0.0000145900000000, -0.0000307600000000 ] - [ 0.0001514500000000, 0.0000088100000000, -0.0000062400000000 ] - [ 0.0000695800000000, 0.0000557100000000, -0.0000058800000000 ] - [ 0.0000426700000000, 0.0000745900000000, 0.0000050500000000 ] - [ 0.0000850300000000, -0.0001028300000000, -0.0000137200000000 ] - [ 0.0000019000000000, -0.0000391800000000, -0.0000223600000000 ] - [ -0.0001201800000000, 0.0000259200000000, -0.0000020600000000 ] - [ -0.0000831800000000, 0.0000029700000000, 0.0000036000000000 ] - [ 0.0000271100000000, -0.0000755000000000, 0.0000202200000000 ] - [ -0.0000548600000000, -0.0000783600000000, 0.0000036000000000 ] - [ -0.0001758000000000, -0.0005688600000000, 0.0160278600000000 ] - [ -0.0000454200000000, 0.0000742300000000, -0.0000075100000000 ] - [ 0.0000792100000000, 0.0001422300000000, 0.0000004800000000 ] - [ 0.0000932500000000, -0.0000222800000000, 0.0000035000000000 ] - [ 0.0000829900000000, 0.0001685200000000, -0.0000475500000000 ] - [ 0.0000652300000000, 0.0001153800000000, 0.0000107500000000 ] - [ -0.0000477400000000, 0.0001160700000000, 0.0000697600000000 ] - [ 0.0001190000000000, -0.0003253700000000, 0.0000626700000000 ] - [ -0.0000837900000000, -0.0000542200000000, -0.0000503100000000 ] - [ -0.0001102900000000, 0.0000026000000000, 0.0000159400000000 ] - [ -0.0000006600000000, -0.0000325300000000, 0.0000117700000000 ] - [ -0.0000579400000000, -0.0001160700000000, 0.0000182500000000 ] - [ -0.0002640400000000, 0.0000708600000000, -0.0028277200000000 ] - [ -0.0000593800000000, 0.0001051400000000, 0.0000010500000000 ] - [ 0.0003105500000000, 0.0000145900000000, -0.0000321700000000 ] - [ 0.0000909100000000, 0.0000090400000000, -0.0000055000000000 ] - [ -0.0000024000000000, -0.0000230600000000, 0.0005262000000000 ] - [ -0.0000051300000000, -0.0000026000000000, -0.0000331600000000 ] - [ -0.0005005500000000, 0.0000397300000000, -0.0000133000000000 ] - [ 0.0000727000000000, 0.0000054100000000, -0.0000473500000000 ] - [ 0.0004936300000000, 0.0000551600000000, -0.0000150500000000 ] - [ -0.0000701900000000, 0.0000150500000000, -0.0000471200000000 ] - [ 0.0002065900000000, 0.0002215300000000, 0.0001003600000000 ] - [ 0.0000033700000000, 0.0000081200000000, -0.0000047200000000 ] - [ 0.0003731500000000, 0.0003815500000000, 0.0001829400000000 ] - [ -0.0000212000000000, -0.0000029300000000, -0.0000120100000000 ] - [ 0.0000217800000000, -0.0000099700000000, -0.0000248500000000 ] - [ 0.0000002400000000, -0.0000045000000000, -0.0000289000000000 ] - [ -0.0001431100000000, -0.0001374200000000, -0.0001697700000000 ] - [ -0.0000043200000000, -0.0000213000000000, -0.0000165500000000 ] - [ 0.0000137500000000, -0.0000178200000000, 0.0000374200000000 ] - [ 0.0000183600000000, 0.0000140400000000, -0.0000050600000000 ] - [ 0.0000039900000000, -0.0000071600000000, 0.0000178400000000 ] - [ 0.0000040200000000, 0.0000033600000000, -0.0000159500000000 ] - [ -0.0000566300000000, 0.0000320600000000, -0.0000250000000000 ] - [ 0.0000660100000000, 0.0000321400000000, -0.0000266300000000 ] - [ 0.0000055400000000, 0.0000039700000000, -0.0000310400000000 ] - [ -0.0000125900000000, 0.0000018400000000, -0.0000008200000000 ] - [ -0.0000109000000000, -0.0000044100000000, -0.0000284500000000 ] - [ 0.0000084900000000, -0.0000070400000000, -0.0000011700000000 ] - [ 0.0001338300000000, -0.0001382500000000, -0.0001660400000000 ] - [ -0.0000043600000000, -0.0000224500000000, -0.0000169800000000 ] - [ 0.0000002300000000, -0.0000141500000000, 0.0000177900000000 ] - [ 0.0000005900000000, -0.0000051200000000, -0.0000161200000000 ] - [ -0.0000078500000000, -0.0000100200000000, 0.0000340900000000 ] - [ -0.0000124200000000, 0.0000217200000000, -0.0000045900000000 ] - [ -0.0001955000000000, 0.0002205100000000, 0.0001073100000000 ] - [ 0.0000065100000000, 0.0000090600000000, -0.0000044300000000 ] - [ -0.0000057000000000, 0.0000048900000000, -0.0000276400000000 ] - [ -0.0000275100000000, -0.0000006900000000, -0.0000264300000000 ] - [ -0.0003815000000000, 0.0003822300000000, 0.0001758300000000 ] - [ 0.0000155000000000, -0.0000103700000000, -0.0000125400000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006539000000000, 0.0000689000000000, -0.0000713400000000 ] - [ -0.0001369000000000, -0.0000133300000000, 0.0000013500000000 ] - [ -0.0001166600000000, -0.0000529500000000, -0.0000501000000000 ] - [ 0.0000623000000000, -0.0001123500000000, -0.0000038000000000 ] - [ 0.0006479400000000, -0.0000085200000000, 0.0000831300000000 ] - [ 0.0006627200000000, 0.0000197300000000, -0.0000575100000000 ] - [ 0.0386128600000000, -0.0333727800000000, -0.0000124600000000 ] - [ 0.0001759400000000, -0.0000083600000000, 0.0000008500000000 ] - [ -0.0004639300000000, 0.0010496600000000, -0.0001764700000000 ] - [ -0.0001663700000000, 0.0003068000000000, 0.0000313000000000 ] - [ -0.0002174700000000, -0.0002530800000000, -0.0000209500000000 ] - [ -0.0007263500000000, -0.0007590200000000, 0.0001280400000000 ] - [ -0.0004947000000000, 0.0002367300000000, 0.0000254500000000 ] - [ -0.0001276500000000, 0.0000327000000000, -0.0000010200000000 ] - [ 0.0004961300000000, 0.0000426700000000, -0.0000123800000000 ] - [ 0.0005086600000000, 0.0000756200000000, 0.0000016300000000 ] - [ -0.0001910200000000, 0.0004108900000000, 0.0000401200000000 ] - [ 0.0000297400000000, 0.0001263900000000, 0.0000017400000000 ] - [ -0.0000959900000000, -0.0000464300000000, 0.0000295200000000 ] - [ -0.0007007900000000, -0.0002663500000000, -0.0001601100000000 ] - [ 0.1215108700000000, 0.0221260300000000, 0.0002709400000000 ] - [ 0.0000368800000000, 0.0000689000000000, 0.0000003400000000 ] - [ 0.0000737900000000, 0.0006799000000000, 0.0001204000000000 ] - [ -0.0000372700000000, 0.0000985200000000, -0.0000140300000000 ] - [ 0.0002085100000000, -0.0000959600000000, -0.0000468700000000 ] - [ 0.0002144800000000, -0.0000616400000000, 0.0000353600000000 ] - [ -0.0005183100000000, 0.0002422000000000, 0.0000273600000000 ] - [ -0.0000198800000000, -0.0000749900000000, -0.0000025600000000 ] - [ -0.0004676200000000, -0.0002455500000000, 0.0000055400000000 ] - [ -0.0000020700000000, 0.0000723200000000, 0.0000038400000000 ] - [ -0.0000032700000000, 0.0003997300000000, 0.0000699600000000 ] - [ 0.0000490400000000, 0.0000871600000000, -0.0000123800000000 ] - [ -0.0001255000000000, -0.0000038500000000, -0.0000014100000000 ] - [ -0.0003016000000000, -0.0004483800000000, 0.0000373100000000 ] - [ 0.0057707200000000, -0.0057541200000000, 0.0000150800000000 ] - [ 0.0000233700000000, -0.0001093000000000, 0.0000003900000000 ] - [ -0.2160164400000000, 0.0297460200000000, -0.0037444000000000 ] - [ -0.0000189900000000, 0.0000870400000000, 0.0000020200000000 ] - [ -0.0000130000000000, -0.0003550600000000, 0.0000236500000000 ] - [ 0.0000439800000000, -0.0001190700000000, -0.0000028900000000 ] - [ -0.0000400900000000, 0.0000740200000000, -0.0000082600000000 ] - [ 0.0001872200000000, 0.0004743000000000, 0.0000886500000000 ] - [ 0.0004001700000000, -0.0001646900000000, -0.0000378800000000 ] - [ 0.0000031700000000, -0.0000704600000000, 0.0000133600000000 ] - [ 0.0003177300000000, 0.0000349700000000, 0.0000416200000000 ] - [ -0.0000109600000000, 0.0000618800000000, -0.0000099900000000 ] - [ -0.0001996700000000, 0.0000288900000000, -0.0001493400000000 ] - [ -0.0002021100000000, 0.0000300800000000, 0.0001576100000000 ] - [ 0.0002238900000000, 0.0002463300000000, -0.0001109800000000 ] - [ 0.0007490100000000, 0.0007384000000000, 0.0002834800000000 ] - [ 0.0006797000000000, -0.0009771600000000, -0.0003811100000000 ] - [ 0.0002258000000000, -0.0002663200000000, 0.0001379300000000 ] - [ 0.0226891900000000, -0.0157457300000000, 0.0001998300000000 ] - [ -0.0001857700000000, 0.0000013000000000, 0.0000077300000000 ] - [ -0.0003794000000000, -0.0000070400000000, -0.0001684500000000 ] - [ -0.0004366800000000, -0.0000831100000000, 0.0002221000000000 ] - [ -0.0002103400000000, -0.0000694800000000, -0.0001379400000000 ] - [ -0.0000804200000000, 0.0001232300000000, 0.0000102600000000 ] - [ 0.0006406300000000, 0.0002972100000000, -0.0001940900000000 ] - [ 0.0001539200000000, 0.0000267100000000, 0.0000202100000000 ] - [ 0.0001189900000000, 0.0000710200000000, -0.0000011500000000 ] - [ 0.0004266100000000, 0.0001114500000000, 0.0000179900000000 ] - [ -0.0054832400000000, 0.0008372900000000, 0.0000655400000000 ] - [ -0.0000112000000000, -0.0000782700000000, 0.0000016100000000 ] - [ 0.0000062300000000, -0.0005669400000000, -0.0000721600000000 ] - [ -0.0000664300000000, -0.0001246700000000, 0.0000082100000000 ] - [ 0.0001762300000000, -0.0002987300000000, -0.0000417000000000 ] - [ -0.0000311200000000, -0.0000931100000000, 0.0000090200000000 ] - [ -0.0003878300000000, 0.0000816700000000, 0.0001085800000000 ] - [ -0.0003880100000000, 0.0000789700000000, -0.0001002500000000 ] - [ 0.0003366300000000, -0.0001392200000000, 0.0000176700000000 ] - [ 0.0001152200000000, -0.0000059100000000, -0.0000090200000000 ] - [ -0.0001946900000000, -0.0006146800000000, 0.0002275400000000 ] - [ 0.0000228000000000, -0.0000510600000000, -0.0000922000000000 ] - [ 0.0150709300000000, -0.0129244100000000, -0.0000152800000000 ] - [ 0.0000103700000000, -0.0000714500000000, 0.0000051400000000 ] - [ 0.0000596200000000, -0.0000481700000000, 0.0001255500000000 ] - [ 0.0007559200000000, -0.0001087300000000, -0.0003134100000000 ] - [ 0.0000138700000000, -0.0002506700000000, 0.0000397800000000 ] - [ -0.0000545700000000, -0.0001299200000000, 0.0000007400000000 ] - [ -0.0002801100000000, 0.0001060600000000, -0.0001434600000000 ] - [ -0.0003039100000000, 0.0000321500000000, 0.0001142500000000 ] - [ 0.0004316500000000, -0.0004971000000000, 0.0000805200000000 ] - [ 0.0001428700000000, -0.0000354800000000, 0.0000003500000000 ] - [ 0.0004297900000000, -0.0002843100000000, 0.0000679100000000 ] - [ 0.0001215600000000, 0.0000050100000000, -0.0000069400000000 ] - [ 0.0001618000000000, -0.0000120100000000, 0.0000108700000000 ] - [ 0.0006097600000000, 0.0002131700000000, -0.0000863100000000 ] - [ 0.0152122000000000, 0.0111255300000000, 0.0000766100000000 ] - [ -0.0001244400000000, 0.0000122300000000, 0.0000015800000000 ] - [ -0.0003582000000000, 0.0000026100000000, 0.0000492400000000 ] - [ -0.0003646400000000, -0.0000009500000000, -0.0000509900000000 ] - [ 0.0003120900000000, 0.0001560600000000, 0.0000251900000000 ] - [ -0.0000157500000000, 0.0000835900000000, 0.0000013400000000 ] - [ 0.0002359600000000, -0.0000852500000000, 0.0000038400000000 ] - [ 0.0000988500000000, 0.0000007500000000, 0.0000068100000000 ] - [ -0.0011125200000000, 0.0019463400000000, 0.0000016700000000 ] - [ 0.0000277400000000, 0.0001035200000000, 0.0000083300000000 ] - [ 0.0000676200000000, -0.0000577600000000, 0.0000230100000000 ] - [ 0.0000466600000000, 0.0001433500000000, -0.0000653500000000 ] - [ 0.0000419500000000, 0.0000406400000000, 0.0000719400000000 ] - [ -0.0000708400000000, 0.0000095200000000, -0.0000299000000000 ] - [ 0.0004362000000000, 0.0001663700000000, -0.0000578800000000 ] - [ -0.0000168300000000, -0.0000825100000000, 0.0000096200000000 ] - [ 0.0006490400000000, -0.0001096900000000, 0.0000694300000000 ] - [ -0.0000030900000000, 0.0000841900000000, -0.0000028700000000 ] - [ -0.0001050100000000, 0.0001035300000000, 0.0002933000000000 ] - [ -0.0001276500000000, 0.0000568200000000, -0.0003021600000000 ] - [ 0.0006622500000000, -0.0001863000000000, -0.0002828000000000 ] - [ 0.0000330000000000, -0.0000250900000000, -0.0000100500000000 ] - [ 0.0048613000000000, 0.0013176300000000, 0.0025787500000000 ] - [ 0.0000056800000000, -0.0000306300000000, 0.0000326500000000 ] - [ 0.0000673500000000, -0.0000809800000000, 0.0000013200000000 ] - [ 0.0000452300000000, -0.0001135200000000, -0.0000263500000000 ] - [ -0.0013580400000000, -0.0001345100000000, 0.0000462100000000 ] - [ -0.0000235900000000, -0.0000012500000000, -0.0000093200000000 ] - [ -0.0006017100000000, -0.0004615800000000, 0.0011909500000000 ] - [ -0.0000144400000000, -0.0000277300000000, -0.0001603000000000 ] - [ -0.0000099400000000, 0.0000371400000000, 0.0001269300000000 ] - [ -0.0001588800000000, 0.0004943800000000, -0.0009801400000000 ] - [ 0.0002407400000000, 0.0001866600000000, 0.0000454400000000 ] - [ 0.0000107100000000, 0.0000217900000000, 0.0000039200000000 ] - [ -0.0000401900000000, 0.0001192700000000, -0.0000130600000000 ] - [ 0.0000025000000000, 0.0001308800000000, 0.0000116700000000 ] - [ 0.0002524100000000, 0.0009932500000000, 0.0004629300000000 ] - [ 0.0000021600000000, 0.0000394200000000, -0.0000495300000000 ] - [ 0.0000719300000000, -0.0000044000000000, -0.0001039700000000 ] - [ 0.0003357000000000, 0.0004109100000000, 0.0009007300000000 ] - [ -0.0004479200000000, 0.0009531600000000, 0.0000263600000000 ] - [ -0.0000034700000000, 0.0000231700000000, -0.0000082100000000 ] - [ -0.0004309700000000, 0.0000415400000000, -0.0008505500000000 ] - [ -0.0000148200000000, 0.0000016300000000, 0.0001215800000000 ] - [ -0.0001764900000000, -0.0000457400000000, -0.0000185200000000 ] - [ -0.0001841600000000, 0.0000069300000000, 0.0000103200000000 ] - [ -0.0007590200000000, -0.0004588200000000, -0.0004635000000000 ] - [ -0.0000210400000000, -0.0000246500000000, 0.0000302800000000 ] - [ -0.0009661100000000, -0.0000605500000000, 0.0006236800000000 ] - [ -0.0000237400000000, 0.0000051500000000, -0.0000612900000000 ] - [ 0.0001295100000000, -0.0000562700000000, -0.0001444100000000 ] - [ 0.0000377000000000, 0.0000014100000000, 0.0000083000000000 ] - [ -0.0000073400000000, -0.0000351100000000, -0.0000605200000000 ] - [ -0.0001449600000000, -0.0002299800000000, 0.0003237700000000 ] - [ -0.0000502000000000, -0.0002598000000000, 0.0000023600000000 ] - [ 0.0000024600000000, -0.0000184400000000, -0.0000071800000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004544200000000, -0.0000696100000000, 0.0000713100000000 ] - [ -0.0000671800000000, 0.0000131200000000, -0.0000022500000000 ] - [ 0.0002134800000000, -0.0001195500000000, 0.0000486100000000 ] - [ 0.0000397900000000, -0.0000644900000000, 0.0000031900000000 ] - [ -0.0005490100000000, 0.0001892900000000, -0.0000855900000000 ] - [ -0.0005637600000000, 0.0001609900000000, 0.0000593700000000 ] - [ -0.0381884700000000, 0.0318947900000000, 0.0000211600000000 ] - [ 0.0000284300000000, 0.0000074200000000, -0.0000001200000000 ] - [ 0.0003602700000000, -0.0008737400000000, 0.0001773800000000 ] - [ 0.0000616900000000, -0.0001284800000000, -0.0000307000000000 ] - [ 0.0001178200000000, 0.0000664400000000, 0.0000213700000000 ] - [ 0.0006292800000000, 0.0005758100000000, -0.0001282400000000 ] - [ 0.0002894300000000, -0.0002345400000000, -0.0000263600000000 ] - [ -0.0000796000000000, -0.0000314000000000, 0.0000003400000000 ] - [ -0.0003974600000000, -0.0002227400000000, 0.0000113400000000 ] - [ -0.0004097800000000, -0.0002558900000000, -0.0000019600000000 ] - [ 0.0003051400000000, -0.0002337400000000, -0.0000406900000000 ] - [ 0.0000824100000000, 0.0000541700000000, -0.0000021600000000 ] - [ 0.0003052500000000, 0.0000453300000000, -0.0000291100000000 ] - [ 0.0009155100000000, 0.0002669100000000, 0.0001627800000000 ] - [ -0.1293840000000000, -0.0222563600000000, -0.0002878900000000 ] - [ -0.0001407500000000, 0.0001081400000000, 0.0000003400000000 ] - [ -0.0001897500000000, -0.0008659300000000, -0.0001215600000000 ] - [ -0.0000753900000000, -0.0002808400000000, 0.0000145700000000 ] - [ -0.0004179800000000, 0.0000957900000000, 0.0000468500000000 ] - [ -0.0004237500000000, 0.0000612100000000, -0.0000368000000000 ] - [ 0.0006280400000000, -0.0004234400000000, -0.0000281800000000 ] - [ 0.0001251700000000, -0.0001042100000000, 0.0000019000000000 ] - [ 0.0005689200000000, 0.0004366800000000, -0.0000054400000000 ] - [ 0.0001032900000000, 0.0001157000000000, -0.0000041900000000 ] - [ 0.0002096300000000, -0.0004001000000000, -0.0000689600000000 ] - [ 0.0001560200000000, -0.0000872600000000, 0.0000131500000000 ] - [ 0.0000237900000000, 0.0001816500000000, 0.0000021500000000 ] - [ 0.0002021100000000, 0.0006256400000000, -0.0000364800000000 ] - [ -0.0059576900000000, 0.0056296300000000, -0.0000142400000000 ] - [ -0.0001293200000000, -0.0000731000000000, -0.0000000300000000 ] - [ 0.2237461000000000, -0.0278346200000000, 0.0036158900000000 ] - [ 0.0001037700000000, 0.0000589800000000, -0.0000019200000000 ] - [ 0.0001023500000000, 0.0002070100000000, -0.0000234900000000 ] - [ 0.0000452500000000, -0.0000284800000000, 0.0000025500000000 ] - [ -0.0001328700000000, -0.0000710500000000, 0.0000081800000000 ] - [ -0.0003604500000000, -0.0004707200000000, -0.0000887700000000 ] - [ -0.0004913000000000, 0.0000210100000000, 0.0000379400000000 ] - [ -0.0000902000000000, -0.0000741500000000, -0.0000135600000000 ] - [ -0.0003987400000000, 0.0001119800000000, -0.0000417400000000 ] - [ -0.0000690000000000, 0.0000857100000000, 0.0000101300000000 ] - [ 0.0003730400000000, -0.0000272200000000, 0.0001520300000000 ] - [ 0.0003751500000000, -0.0000286600000000, -0.0001598400000000 ] - [ -0.0001020900000000, -0.0000338400000000, 0.0001115500000000 ] - [ -0.0006307200000000, -0.0005288600000000, -0.0002858600000000 ] - [ -0.0005618300000000, 0.0007727000000000, 0.0003826900000000 ] - [ -0.0001057500000000, 0.0000595300000000, -0.0001380200000000 ] - [ -0.0226814800000000, 0.0155973900000000, -0.0001988200000000 ] - [ -0.0000557900000000, -0.0000005900000000, -0.0000075900000000 ] - [ 0.0002581800000000, -0.0002055300000000, 0.0001731900000000 ] - [ 0.0003156100000000, -0.0001304100000000, -0.0002271300000000 ] - [ 0.0000946400000000, 0.0002712000000000, 0.0001360800000000 ] - [ -0.0000400900000000, 0.0000849200000000, -0.0000106300000000 ] - [ -0.0004052900000000, -0.0002994900000000, 0.0001952200000000 ] - [ 0.0000864300000000, -0.0000270700000000, -0.0000202900000000 ] - [ -0.0000378300000000, 0.0000764300000000, 0.0000011700000000 ] - [ -0.0003477100000000, 0.0000367900000000, -0.0000186100000000 ] - [ 0.0056196700000000, -0.0008780800000000, -0.0000671700000000 ] - [ 0.0000960600000000, -0.0000694900000000, -0.0000019300000000 ] - [ -0.0001741600000000, 0.0005648500000000, 0.0000723200000000 ] - [ -0.0001013300000000, 0.0001204700000000, -0.0000085000000000 ] - [ -0.0002575400000000, 0.0001511300000000, 0.0000418400000000 ] - [ -0.0000508300000000, -0.0000542800000000, -0.0000091000000000 ] - [ 0.0003070300000000, 0.0000671600000000, -0.0001082100000000 ] - [ 0.0003068400000000, 0.0000697200000000, 0.0001002800000000 ] - [ -0.0001712700000000, 0.0001456700000000, -0.0000174700000000 ] - [ 0.0000520700000000, 0.0000107000000000, 0.0000092800000000 ] - [ 0.0003241900000000, 0.0008332100000000, -0.0002289600000000 ] - [ 0.0001010400000000, 0.0002656600000000, 0.0000928400000000 ] - [ -0.0152496100000000, 0.0129075800000000, 0.0000166300000000 ] - [ 0.0001116600000000, -0.0001379200000000, -0.0000049300000000 ] - [ -0.0003012900000000, 0.0000496700000000, -0.0001267900000000 ] - [ -0.0010037700000000, 0.0001100600000000, 0.0003165400000000 ] - [ -0.0001378600000000, 0.0000394800000000, -0.0000400500000000 ] - [ -0.0000689200000000, -0.0000834400000000, -0.0000004400000000 ] - [ 0.0001597600000000, 0.0001041400000000, 0.0001445000000000 ] - [ 0.0001831600000000, 0.0001785600000000, -0.0001153400000000 ] - [ -0.0001930000000000, 0.0004989500000000, -0.0000807900000000 ] - [ 0.0000970200000000, 0.0000347800000000, -0.0000006500000000 ] - [ -0.0003444800000000, 0.0004293900000000, -0.0000679800000000 ] - [ -0.0000352500000000, 0.0001398200000000, 0.0000071700000000 ] - [ -0.0000830400000000, -0.0001360700000000, -0.0000111400000000 ] - [ -0.0005337500000000, -0.0003627300000000, 0.0000869000000000 ] - [ -0.0155601200000000, -0.0113365200000000, -0.0000690800000000 ] - [ -0.0000455100000000, -0.0000130200000000, -0.0000016900000000 ] - [ 0.0002769300000000, -0.0001489100000000, -0.0000494800000000 ] - [ 0.0002832000000000, -0.0001451300000000, 0.0000511000000000 ] - [ -0.0004044300000000, -0.0000085400000000, -0.0000250500000000 ] - [ -0.0000737600000000, 0.0000639400000000, -0.0000009800000000 ] - [ -0.0000627000000000, 0.0000787900000000, -0.0000036500000000 ] - [ 0.0000735000000000, -0.0000043900000000, -0.0000067700000000 ] - [ 0.0012514100000000, -0.0017446700000000, -0.0000024900000000 ] - [ 0.0000960600000000, 0.0001105700000000, -0.0000084900000000 ] - [ 0.0000528300000000, -0.0001510700000000, -0.0000226800000000 ] - [ 0.0000727700000000, -0.0003512500000000, 0.0000660400000000 ] - [ -0.0002834100000000, -0.0000412200000000, -0.0000722300000000 ] - [ -0.0001708500000000, -0.0000095000000000, 0.0000301200000000 ] - [ -0.0005619300000000, -0.0003832200000000, 0.0000583400000000 ] - [ -0.0001066700000000, -0.0001313100000000, -0.0000098300000000 ] - [ -0.0007746900000000, 0.0003189500000000, -0.0000705200000000 ] - [ -0.0001180700000000, 0.0001232400000000, 0.0000029300000000 ] - [ 0.0003502000000000, -0.0001053300000000, -0.0002963700000000 ] - [ 0.0003726200000000, -0.0000579100000000, 0.0003050200000000 ] - [ -0.0006932100000000, 0.0001461400000000, 0.0003069900000000 ] - [ -0.0000430500000000, 0.0000257000000000, 0.0000104500000000 ] - [ -0.0046980900000000, -0.0012304700000000, -0.0024680300000000 ] - [ -0.0000002900000000, 0.0000225900000000, -0.0000333500000000 ] - [ -0.0000620300000000, 0.0000905900000000, -0.0000016800000000 ] - [ -0.0000394200000000, 0.0001227200000000, 0.0000265300000000 ] - [ 0.0013728900000000, 0.0001343200000000, -0.0000460300000000 ] - [ 0.0000333900000000, 0.0000012600000000, 0.0000091500000000 ] - [ 0.0006003600000000, 0.0004700400000000, -0.0011940800000000 ] - [ 0.0000111600000000, 0.0000355800000000, 0.0001607800000000 ] - [ 0.0000053500000000, -0.0000458000000000, -0.0001270500000000 ] - [ 0.0001571900000000, -0.0005049600000000, 0.0009859300000000 ] - [ -0.0002504200000000, -0.0001916000000000, -0.0000437400000000 ] - [ -0.0000197000000000, -0.0000223400000000, -0.0000041300000000 ] - [ 0.0000453900000000, -0.0001286400000000, 0.0000132700000000 ] - [ 0.0000021200000000, -0.0001406200000000, -0.0000123300000000 ] - [ -0.0002457300000000, -0.0009902800000000, -0.0004661600000000 ] - [ 0.0000025500000000, -0.0000311500000000, 0.0000501300000000 ] - [ -0.0000643200000000, 0.0000049400000000, 0.0001044900000000 ] - [ -0.0003357900000000, -0.0004129200000000, -0.0009065000000000 ] - [ 0.0004471900000000, -0.0009546700000000, -0.0000264200000000 ] - [ -0.0000015100000000, -0.0000150500000000, 0.0000083800000000 ] - [ 0.0004300700000000, -0.0000492900000000, 0.0008579600000000 ] - [ 0.0000098900000000, -0.0000100800000000, -0.0001234200000000 ] - [ 0.0001678500000000, 0.0000460400000000, 0.0000192800000000 ] - [ 0.0001753800000000, -0.0000065400000000, -0.0000108700000000 ] - [ 0.0007683200000000, 0.0004547000000000, 0.0004659100000000 ] - [ 0.0000253200000000, 0.0000170500000000, -0.0000305400000000 ] - [ 0.0009821600000000, 0.0000707700000000, -0.0006305700000000 ] - [ 0.0000289300000000, 0.0000031700000000, 0.0000614300000000 ] - [ -0.0001209200000000, 0.0000555200000000, 0.0001446000000000 ] - [ -0.0000283200000000, -0.0000018800000000, -0.0000086000000000 ] - [ 0.0000022600000000, 0.0000436200000000, 0.0000609900000000 ] - [ 0.0001411000000000, 0.0002405400000000, -0.0003259700000000 ] - [ 0.0000461700000000, 0.0002523800000000, -0.0000023100000000 ] - [ -0.0000074500000000, 0.0000098900000000, 0.0000072100000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000361800000000, -0.0000442100000000, -0.0000174800000000 ] - [ -0.0001305600000000, 0.0000011300000000, 0.0000110900000000 ] - [ 0.0001248200000000, -0.0001262500000000, -0.0000170700000000 ] - [ 0.0000367500000000, -0.0000660700000000, 0.0000111200000000 ] - [ 0.0000082200000000, -0.0000052600000000, -0.0003157300000000 ] - [ 0.0001142800000000, 0.0001781900000000, -0.0003191600000000 ] - [ 0.0000244100000000, 0.0003612900000000, 0.0160328900000000 ] - [ 0.0001033200000000, -0.0000006800000000, -0.0000073800000000 ] - [ -0.0000638000000000, 0.0002059300000000, -0.0000450200000000 ] - [ -0.0000528800000000, 0.0000848300000000, -0.0000001100000000 ] - [ -0.0000357600000000, -0.0000774700000000, 0.0000037300000000 ] - [ -0.0001491900000000, -0.0001533300000000, 0.0000004000000000 ] - [ -0.0000663500000000, -0.0000064800000000, -0.0000065100000000 ] - [ -0.0001072300000000, 0.0000131900000000, 0.0000044500000000 ] - [ -0.0000139800000000, -0.0004354200000000, -0.0000225100000000 ] - [ 0.0001211500000000, 0.0002669800000000, -0.0000141200000000 ] - [ 0.0000944900000000, 0.0000581000000000, -0.0000021000000000 ] - [ 0.0000482100000000, 0.0000911700000000, 0.0000034600000000 ] - [ 0.0001081000000000, 0.0000021000000000, -0.0000000400000000 ] - [ -0.0000031400000000, -0.0000494000000000, -0.0000453000000000 ] - [ 0.0002873100000000, 0.0002107300000000, 0.0160248000000000 ] - [ -0.0000504700000000, 0.0000881300000000, -0.0000074200000000 ] - [ -0.0000534200000000, 0.0000240500000000, 0.0000007000000000 ] - [ -0.0000629700000000, -0.0001119700000000, 0.0000037100000000 ] - [ -0.0003732400000000, -0.0002358300000000, -0.0000138800000000 ] - [ 0.0001670600000000, 0.0002322300000000, -0.0000229300000000 ] - [ 0.0000766400000000, -0.0001181000000000, -0.0000064000000000 ] - [ 0.0000399100000000, -0.0000933300000000, 0.0000045100000000 ] - [ 0.0000984600000000, 0.0000758900000000, -0.0000022500000000 ] - [ 0.0000464200000000, 0.0001005600000000, 0.0000034500000000 ] - [ 0.0001508400000000, 0.0000976000000000, 0.0000206900000000 ] - [ 0.0000998800000000, -0.0000129400000000, 0.0000038400000000 ] - [ -0.0000416500000000, 0.0000978100000000, 0.0000038700000000 ] - [ -0.0001122900000000, -0.0000022900000000, 0.0000207300000000 ] - [ 0.0000172500000000, -0.0001382100000000, 0.0007045700000000 ] - [ -0.0000518700000000, -0.0000917000000000, -0.0000047800000000 ] - [ -0.0039255200000000, 0.0016987000000000, -0.0148537900000000 ] - [ 0.0000440400000000, 0.0000716700000000, 0.0000332500000000 ] - [ 0.0000211500000000, -0.0001623700000000, 0.0000222400000000 ] - [ 0.0000472400000000, -0.0000658600000000, 0.0000033300000000 ] - [ -0.0000917000000000, -0.0000047300000000, 0.0000033900000000 ] - [ -0.0000207800000000, 0.0000666700000000, 0.0000226600000000 ] - [ -0.0000806200000000, -0.0000460100000000, -0.0000086400000000 ] - [ -0.0000298400000000, -0.0000752300000000, 0.0000062400000000 ] - [ -0.0000650700000000, 0.0000841900000000, -0.0000000600000000 ] - [ -0.0000409800000000, 0.0000666500000000, 0.0000015900000000 ] - [ 0.0001353700000000, 0.0001541700000000, 0.0000979100000000 ] - [ 0.0000346000000000, -0.0001451400000000, 0.0000989000000000 ] - [ 0.0000315100000000, 0.0000991200000000, 0.0000225000000000 ] - [ 0.0001844700000000, 0.0001233600000000, 0.0000499100000000 ] - [ 0.0001302100000000, -0.0002062500000000, -0.0000739600000000 ] - [ 0.0000595500000000, -0.0001086700000000, -0.0000010300000000 ] - [ -0.0000118300000000, -0.0000520900000000, -0.0041381500000000 ] - [ -0.0001232400000000, 0.0000034000000000, 0.0000554200000000 ] - [ -0.0000845900000000, -0.0001343700000000, 0.0003054400000000 ] - [ -0.0000500400000000, -0.0000741600000000, 0.0003081800000000 ] - [ -0.0001242700000000, 0.0001986200000000, -0.0000770800000000 ] - [ -0.0000506100000000, 0.0000754400000000, 0.0000422400000000 ] - [ 0.0000118300000000, 0.0000078300000000, -0.0000772700000000 ] - [ 0.0001528000000000, 0.0000060100000000, 0.0000424700000000 ] - [ 0.0000340100000000, 0.0000708700000000, 0.0000025100000000 ] - [ 0.0001091500000000, 0.0000918400000000, 0.0000025000000000 ] - [ -0.0000394100000000, -0.0000916000000000, -0.0063994800000000 ] - [ 0.0000404000000000, -0.0000748800000000, 0.0000137500000000 ] - [ -0.0000697000000000, -0.0000938900000000, -0.0000119400000000 ] - [ -0.0000865200000000, 0.0000089000000000, -0.0000003300000000 ] - [ -0.0000832600000000, -0.0000537400000000, -0.0000085200000000 ] - [ -0.0000320300000000, -0.0000839200000000, 0.0000063100000000 ] - [ 0.0000577600000000, 0.0001895600000000, 0.0000979900000000 ] - [ -0.0001511800000000, -0.0000471700000000, 0.0000989900000000 ] - [ 0.0000624800000000, 0.0000191100000000, -0.0000000300000000 ] - [ 0.0000897200000000, 0.0000068300000000, 0.0000015200000000 ] - [ 0.0001083200000000, -0.0000065600000000, 0.0000497600000000 ] - [ 0.0000538600000000, 0.0001382300000000, 0.0000221700000000 ] - [ 0.0001698400000000, -0.0002197600000000, -0.0041379900000000 ] - [ 0.0000574400000000, -0.0001053200000000, 0.0000554300000000 ] - [ -0.0001180200000000, 0.0000035900000000, -0.0000006600000000 ] - [ 0.0000034400000000, -0.0000086000000000, -0.0000746900000000 ] - [ -0.0000849100000000, -0.0001242500000000, -0.0000093800000000 ] - [ -0.0000561600000000, -0.0001071600000000, 0.0000189000000000 ] - [ -0.0001304100000000, 0.0003103200000000, -0.0000433900000000 ] - [ 0.0000121200000000, -0.0001011900000000, -0.0000349900000000 ] - [ 0.0000805300000000, 0.0000197500000000, -0.0000118900000000 ] - [ 0.0001220100000000, 0.0000009300000000, 0.0000213300000000 ] - [ 0.0000617400000000, 0.0000048500000000, 0.0000024900000000 ] - [ 0.0000419400000000, 0.0000797900000000, 0.0000025800000000 ] - [ 0.0000289500000000, -0.0000771300000000, -0.0000002300000000 ] - [ 0.0001266400000000, -0.0000401800000000, -0.0000121200000000 ] - [ -0.0000464200000000, 0.0000809200000000, -0.0063958200000000 ] - [ -0.0000852800000000, 0.0000014300000000, 0.0000138700000000 ] - [ 0.0000069800000000, 0.0000140600000000, 0.0000127200000000 ] - [ -0.0000933000000000, -0.0001595100000000, 0.0000127600000000 ] - [ -0.0000855600000000, 0.0000775300000000, -0.0000000400000000 ] - [ -0.0000345800000000, 0.0000787700000000, 0.0000015200000000 ] - [ 0.0000618100000000, 0.0000331500000000, -0.0000001100000000 ] - [ 0.0000871600000000, -0.0000125400000000, 0.0000015700000000 ] - [ -0.0000262000000000, 0.0001598600000000, 0.0003992300000000 ] - [ 0.0000632500000000, 0.0001068600000000, 0.0000326800000000 ] - [ 0.0000553500000000, -0.0001059000000000, 0.0000143100000000 ] - [ 0.0000848900000000, -0.0000850500000000, -0.0000172300000000 ] - [ -0.0001268600000000, -0.0000304000000000, -0.0000168700000000 ] - [ -0.0001237200000000, 0.0000052700000000, 0.0000139800000000 ] - [ -0.0000585700000000, -0.0000783900000000, -0.0000097700000000 ] - [ -0.0000592600000000, -0.0001125500000000, 0.0000188400000000 ] - [ -0.0000976000000000, 0.0001285000000000, -0.0000114100000000 ] - [ -0.0000613900000000, 0.0001024900000000, 0.0000213600000000 ] - [ 0.0003351300000000, 0.0000391600000000, -0.0000343400000000 ] - [ -0.0000922500000000, -0.0000433000000000, -0.0000438600000000 ] - [ 0.0000831900000000, -0.0031403900000000, 0.0014377300000000 ] - [ 0.0000067700000000, -0.0000351000000000, -0.0000895600000000 ] - [ 0.0027979300000000, 0.0015086500000000, 0.0014273600000000 ] - [ 0.0000383000000000, 0.0000030000000000, -0.0000894000000000 ] - [ 0.0000467500000000, 0.0000612300000000, -0.0000162900000000 ] - [ -0.0000249500000000, -0.0000628500000000, -0.0000163000000000 ] - [ -0.0000102400000000, 0.0000078600000000, 0.0000019300000000 ] - [ 0.0000046900000000, 0.0000049100000000, -0.0000301200000000 ] - [ 0.0002817800000000, -0.0000739300000000, 0.0000235100000000 ] - [ -0.0000768200000000, 0.0000169300000000, -0.0000678400000000 ] - [ 0.0000474400000000, -0.0000285100000000, -0.0000264300000000 ] - [ -0.0000652800000000, 0.0000633900000000, 0.0000536200000000 ] - [ 0.0000091200000000, -0.0000417900000000, 0.0000100300000000 ] - [ -0.0000065300000000, -0.0000092500000000, -0.0000393100000000 ] - [ -0.0000005200000000, -0.0000121400000000, 0.0000024000000000 ] - [ 0.0000005900000000, 0.0000132200000000, 0.0000124800000000 ] - [ 0.0000558800000000, -0.0000333100000000, -0.0000347100000000 ] - [ -0.0000105300000000, 0.0000145000000000, -0.0000423800000000 ] - [ -0.0000435100000000, 0.0000575600000000, -0.0000677600000000 ] - [ 0.0002154500000000, -0.0002058300000000, 0.0000270300000000 ] - [ -0.0000175500000000, 0.0000143600000000, 0.0000019600000000 ] - [ -0.0000067200000000, 0.0000018100000000, -0.0000299700000000 ] - [ -0.0000923800000000, 0.0000156500000000, 0.0000515400000000 ] - [ 0.0000442700000000, -0.0000361400000000, -0.0000265100000000 ] - [ -0.0000207300000000, -0.0000070200000000, 0.0000121600000000 ] - [ 0.0000006200000000, 0.0000064500000000, 0.0000028800000000 ] - [ 0.0000440500000000, 0.0000044700000000, 0.0000085500000000 ] - [ 0.0000093400000000, 0.0000022800000000, -0.0000394700000000 ] - [ 0.0000610200000000, -0.0000236900000000, -0.0000342300000000 ] - [ -0.0000120900000000, 0.0000102000000000, -0.0000427500000000 ] - [ 0.0000268200000000, 0.0000105000000000, 0.0000604200000000 ] - [ 0.0000122200000000, 0.0000248900000000, -0.0000262300000000 ] - [ -0.0000202200000000, -0.0000143200000000, -0.0000263500000000 ] - [ -0.0000009200000000, -0.0000199300000000, 0.0000617200000000 ] - [ -0.0000089300000000, -0.0000014200000000, 0.0000448600000000 ] - [ 0.0000031400000000, -0.0000077000000000, -0.0000320800000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003910900000000, 0.0000227400000000, -0.0000576800000000 ] - [ 0.0004988400000000, 0.0000133100000000, 0.0001080800000000 ] - [ 0.0000325300000000, -0.0000503400000000, -0.0000015500000000 ] - [ -0.0000927000000000, 0.0002396000000000, -0.0000094400000000 ] - [ -0.0007646500000000, -0.0004185700000000, -0.0000653000000000 ] - [ -0.0000147300000000, 0.0001080700000000, -0.0000033000000000 ] - [ -0.0002349100000000, -0.0000055400000000, -0.0000469100000000 ] - [ -0.0010943000000000, 0.0000369000000000, 0.0002645600000000 ] - [ 0.0006720500000000, -0.0008286600000000, -0.0002589700000000 ] - [ 0.0000045200000000, -0.0000278300000000, 0.0000126100000000 ] - [ 0.0609404700000000, 0.0701084200000000, -0.0004191900000000 ] - [ 0.0000398100000000, -0.0000302100000000, -0.0000015900000000 ] - [ -0.0001114400000000, -0.0000071600000000, 0.0000028500000000 ] - [ -0.0003147800000000, -0.0000345500000000, 0.0000205200000000 ] - [ -0.0002846800000000, -0.0008513500000000, -0.0000423100000000 ] - [ 0.0000109400000000, -0.0001635700000000, -0.0000057200000000 ] - [ 0.0002589900000000, -0.0001635400000000, -0.0000319900000000 ] - [ 0.0002690800000000, -0.0001272200000000, 0.0000126600000000 ] - [ -0.0004396500000000, -0.0082014000000000, 0.0002223700000000 ] - [ 0.0001120000000000, 0.0000060300000000, -0.0000014400000000 ] - [ -0.0002763800000000, 0.0001779600000000, 0.0000099600000000 ] - [ -0.0008739400000000, 0.0004853700000000, -0.0000341400000000 ] - [ 0.0000192600000000, -0.0005768200000000, 0.0001078300000000 ] - [ -0.0000774600000000, -0.0001973600000000, -0.0000071700000000 ] - [ -0.0008771200000000, -0.0002480100000000, 0.0000598700000000 ] - [ -0.0001949600000000, -0.0000128100000000, -0.0000088400000000 ] - [ 0.0005633700000000, -0.0002536500000000, -0.0001404900000000 ] - [ 0.0004412400000000, -0.0000934200000000, 0.0001586600000000 ] - [ 0.0001057800000000, 0.0001381200000000, 0.0000074600000000 ] - [ 0.0007275900000000, 0.0006936000000000, -0.0000286100000000 ] - [ 0.0001186000000000, -0.0001684700000000, 0.0000610500000000 ] - [ 0.0001270300000000, -0.0000220800000000, 0.0000044800000000 ] - [ 0.0014589200000000, -0.0005021000000000, 0.0001341500000000 ] - [ 0.0000116400000000, 0.0000973700000000, -0.0000008500000000 ] - [ -0.0002326400000000, -0.0001146200000000, 0.0000235200000000 ] - [ -0.0006178700000000, -0.0000926800000000, -0.0000808800000000 ] - [ 0.0002048100000000, 0.0000313200000000, -0.0000305000000000 ] - [ 0.0007298200000000, -0.0001025100000000, 0.0001220300000000 ] - [ 0.0000321400000000, -0.0000133600000000, -0.0000241400000000 ] - [ 0.0000520900000000, -0.0000584600000000, 0.0000053800000000 ] - [ -0.0059558700000000, 0.0007128300000000, 0.0000261400000000 ] - [ -0.0001145800000000, -0.0000186000000000, 0.0000018600000000 ] - [ -0.0004192900000000, -0.0000071500000000, 0.0000110100000000 ] - [ -0.0003618400000000, -0.0000169600000000, -0.0000216600000000 ] - [ -0.0000600300000000, 0.0000782100000000, -0.0000101700000000 ] - [ -0.0001896700000000, 0.0001670600000000, 0.0000624100000000 ] - [ 0.0003805700000000, 0.0004291500000000, -0.0000484200000000 ] - [ 0.0001315800000000, 0.0000197400000000, 0.0000207500000000 ] - [ -0.0851209000000000, -0.0828422400000000, -0.0017340300000000 ] - [ -0.0000150400000000, 0.0000394100000000, 0.0000060700000000 ] - [ -0.0008258700000000, 0.0008793800000000, -0.0003864600000000 ] - [ -0.0000218300000000, -0.0000116700000000, 0.0000357700000000 ] - [ 0.0001620000000000, 0.0001201600000000, -0.0002919200000000 ] - [ 0.0011220400000000, 0.0002502800000000, 0.0006069200000000 ] - [ 0.0010816400000000, -0.0000266800000000, -0.0003822000000000 ] - [ -0.0000273300000000, -0.0001143300000000, 0.0000320600000000 ] - [ -0.0000492900000000, 0.0000646600000000, -0.0000072700000000 ] - [ 0.0001529200000000, -0.0003331200000000, -0.0000344100000000 ] - [ -0.0003143900000000, -0.0002836600000000, -0.0001283800000000 ] - [ -0.0004550500000000, -0.0002022500000000, 0.0002544100000000 ] - [ -0.0011487600000000, 0.0019225900000000, -0.0000892000000000 ] - [ 0.0000068600000000, 0.0000701100000000, 0.0000012100000000 ] - [ 0.0002075600000000, -0.0000167400000000, 0.0000012300000000 ] - [ 0.0006604800000000, 0.0001838000000000, -0.0000694600000000 ] - [ -0.0001858700000000, 0.0004551400000000, 0.0000539700000000 ] - [ -0.0000942900000000, 0.0000593100000000, 0.0000039400000000 ] - [ -0.0000338500000000, -0.0000710900000000, 0.0000058400000000 ] - [ 0.0000357100000000, -0.0000426000000000, -0.0000232200000000 ] - [ 0.0006675100000000, 0.0003406200000000, 0.0000371700000000 ] - [ 0.0000150400000000, 0.0000890400000000, 0.0000007300000000 ] - [ -0.0001248600000000, 0.0000954800000000, 0.0001417700000000 ] - [ -0.0001008900000000, 0.0000212700000000, -0.0001435700000000 ] - [ 0.0003372300000000, 0.0004768800000000, 0.0001214400000000 ] - [ 0.0001508500000000, 0.0001617600000000, -0.0000499900000000 ] - [ 0.0002332000000000, -0.0002167400000000, 0.0000494300000000 ] - [ 0.0006323300000000, -0.0005497700000000, -0.0001342000000000 ] - [ 0.0043140100000000, 0.0023457800000000, -0.0000567500000000 ] - [ -0.0001221300000000, 0.0000007800000000, 0.0000062600000000 ] - [ -0.0000810900000000, 0.0000451500000000, 0.0001340400000000 ] - [ -0.0001228600000000, 0.0000209200000000, -0.0001215900000000 ] - [ 0.0001504300000000, 0.0006100300000000, -0.0000986200000000 ] - [ -0.0000496900000000, 0.0001627100000000, 0.0000188400000000 ] - [ 0.0001294200000000, 0.0000383900000000, -0.0000063800000000 ] - [ 0.0002232600000000, 0.0003731000000000, 0.0000150800000000 ] - [ -0.0002150100000000, 0.0001574000000000, 0.0000464400000000 ] - [ 0.0000041000000000, 0.0000959500000000, -0.0000079600000000 ] - [ 0.0152919100000000, 0.0200716100000000, -0.0001041400000000 ] - [ -0.0000107600000000, -0.0000831200000000, 0.0000035000000000 ] - [ -0.0000081000000000, -0.0000067500000000, 0.0000033400000000 ] - [ 0.0002379200000000, -0.0000535500000000, -0.0000292900000000 ] - [ 0.0004550400000000, 0.0000258000000000, 0.0000031000000000 ] - [ 0.0000026000000000, -0.0000744600000000, 0.0000027300000000 ] - [ -0.0002646200000000, -0.0000011300000000, 0.0000693900000000 ] - [ -0.0002880200000000, -0.0000216300000000, -0.0000724300000000 ] - [ 0.0000790700000000, -0.0000193700000000, 0.0000019700000000 ] - [ -0.0000180400000000, -0.0002568800000000, -0.0000025800000000 ] - [ 0.0001505200000000, 0.0001942500000000, 0.0000189800000000 ] - [ 0.0003354900000000, 0.0003850300000000, -0.0000396000000000 ] - [ -0.0006374600000000, 0.0004946000000000, -0.0000141600000000 ] - [ 0.0000317300000000, -0.0000893600000000, 0.0000044000000000 ] - [ -0.0002535300000000, 0.0000374400000000, 0.0000441700000000 ] - [ -0.0001417800000000, 0.0000006700000000, -0.0000167800000000 ] - [ -0.0001013600000000, -0.0001569200000000, 0.0000129700000000 ] - [ -0.0003571900000000, -0.0008544000000000, -0.0002792900000000 ] - [ -0.0002458300000000, 0.0002424700000000, 0.0003804000000000 ] - [ -0.0002460200000000, 0.0000784500000000, -0.0002750600000000 ] - [ 0.0010392500000000, -0.0000995000000000, 0.0000871800000000 ] - [ 0.0002149000000000, -0.0000106800000000, -0.0000074900000000 ] - [ -0.0000835100000000, 0.0001366600000000, 0.0001042700000000 ] - [ -0.0001434200000000, 0.0001303000000000, -0.0001355200000000 ] - [ 0.0000305300000000, 0.0000538900000000, 0.0000554900000000 ] - [ 0.0036099100000000, -0.0018440100000000, 0.0018474000000000 ] - [ 0.0003256000000000, 0.0003017500000000, -0.0000781800000000 ] - [ 0.0000141300000000, 0.0000309000000000, -0.0000182300000000 ] - [ 0.0001761200000000, 0.0000613600000000, 0.0000596700000000 ] - [ 0.0013470800000000, -0.0004267900000000, -0.0014058300000000 ] - [ 0.0008911000000000, 0.0000041200000000, -0.0005749800000000 ] - [ 0.0000847600000000, 0.0000556800000000, -0.0002147600000000 ] - [ -0.0002197500000000, -0.0003546100000000, 0.0000150300000000 ] - [ 0.0000271900000000, -0.0000289200000000, 0.0000191400000000 ] - [ -0.0000044200000000, -0.0000660800000000, -0.0000301600000000 ] - [ -0.0000824500000000, -0.0005070000000000, 0.0001752200000000 ] - [ -0.0002024000000000, -0.0006362600000000, -0.0002987900000000 ] - [ -0.0000238000000000, -0.0000494400000000, 0.0000327000000000 ] - [ -0.0000519300000000, -0.0001755500000000, 0.0000748000000000 ] - [ 0.0000157200000000, -0.0002167000000000, -0.0000891800000000 ] - [ -0.0007214400000000, 0.0001571200000000, -0.0000238200000000 ] - [ -0.0000274700000000, 0.0000187100000000, 0.0000013000000000 ] - [ -0.0000789600000000, -0.0000285300000000, -0.0000759900000000 ] - [ -0.0002456000000000, -0.0002285900000000, 0.0004598800000000 ] - [ -0.0004777900000000, 0.0002038200000000, -0.0005350900000000 ] - [ -0.0000928100000000, 0.0000215200000000, 0.0000608400000000 ] - [ 0.0056865000000000, -0.0015322000000000, 0.0023859900000000 ] - [ 0.0000241700000000, 0.0000404500000000, 0.0000247500000000 ] - [ -0.0000883000000000, 0.0000912800000000, -0.0001069600000000 ] - [ -0.0000593200000000, 0.0000493200000000, 0.0000638500000000 ] - [ -0.0000536600000000, 0.0000330900000000, -0.0000656500000000 ] - [ -0.0008696300000000, 0.0007231100000000, 0.0005666900000000 ] - [ -0.0000018900000000, -0.0002176800000000, -0.0001327300000000 ] - [ 0.0000182500000000, -0.0000653500000000, 0.0000099600000000 ] - [ -0.0000340100000000, -0.0000592900000000, 0.0000158900000000 ] - [ -0.0000108000000000, -0.0000010300000000, 0.0000002300000000 ] - [ 0.0000216900000000, 0.0000014200000000, -0.0000216100000000 ] - [ 0.0001260200000000, -0.0000051000000000, 0.0001571400000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006001400000000, -0.0000209100000000, 0.0000575500000000 ] - [ -0.0007098400000000, -0.0000105500000000, -0.0001098500000000 ] - [ 0.0000699200000000, -0.0001273400000000, 0.0000008300000000 ] - [ 0.0001942200000000, -0.0004208900000000, 0.0000088600000000 ] - [ 0.0008743300000000, 0.0006027100000000, 0.0000655500000000 ] - [ 0.0001201800000000, 0.0000740600000000, 0.0000030100000000 ] - [ 0.0004411700000000, 0.0000050600000000, 0.0000479200000000 ] - [ 0.0013074300000000, -0.0000367300000000, -0.0002678000000000 ] - [ -0.0007777900000000, 0.0010098400000000, 0.0002619400000000 ] - [ -0.0001090300000000, 0.0002056900000000, -0.0000117800000000 ] - [ -0.0607176400000000, -0.0682278400000000, 0.0004305000000000 ] - [ -0.0001411100000000, -0.0001577100000000, 0.0000019600000000 ] - [ -0.0000961400000000, 0.0000082200000000, -0.0000035800000000 ] - [ 0.0001007400000000, 0.0000326600000000, -0.0000209500000000 ] - [ 0.0003912300000000, 0.0006779500000000, 0.0000418200000000 ] - [ 0.0000922800000000, -0.0000128000000000, 0.0000051400000000 ] - [ -0.0001456000000000, 0.0003459500000000, 0.0000318000000000 ] - [ -0.0001561500000000, 0.0003098300000000, -0.0000129900000000 ] - [ 0.0006887700000000, 0.0082000900000000, -0.0002191200000000 ] - [ 0.0000959700000000, -0.0000070400000000, 0.0000021900000000 ] - [ 0.0001744400000000, -0.0000010600000000, -0.0000092600000000 ] - [ 0.0007768000000000, -0.0003087100000000, 0.0000346700000000 ] - [ -0.0001326600000000, 0.0003953700000000, -0.0001071400000000 ] - [ -0.0000348500000000, 0.0000154200000000, 0.0000073200000000 ] - [ 0.0006765300000000, 0.0002506600000000, -0.0000611600000000 ] - [ -0.0000088600000000, 0.0000136500000000, 0.0000082400000000 ] - [ -0.0004567600000000, 0.0000761000000000, 0.0001395900000000 ] - [ -0.0003346700000000, -0.0000842100000000, -0.0001590800000000 ] - [ -0.0000048800000000, 0.0000493400000000, -0.0000078100000000 ] - [ -0.0006302700000000, -0.0005129900000000, 0.0000280900000000 ] - [ 0.0000842400000000, 0.0001687600000000, -0.0000611700000000 ] - [ 0.0000778800000000, 0.0000213400000000, -0.0000037300000000 ] - [ -0.0014953900000000, 0.0007147100000000, -0.0001353600000000 ] - [ -0.0001142500000000, 0.0000803800000000, 0.0000015700000000 ] - [ 0.0001284000000000, -0.0000671400000000, -0.0000233400000000 ] - [ 0.0005180200000000, -0.0000871200000000, 0.0000822200000000 ] - [ -0.0001210900000000, 0.0001148100000000, 0.0000308300000000 ] - [ -0.0006498900000000, 0.0002494300000000, -0.0001224000000000 ] - [ 0.0000583800000000, -0.0001345100000000, 0.0000235800000000 ] - [ 0.0000373600000000, -0.0000887700000000, -0.0000056800000000 ] - [ 0.0057134200000000, -0.0008759100000000, -0.0000281700000000 ] - [ -0.0000580100000000, 0.0000219300000000, -0.0000019600000000 ] - [ 0.0003331000000000, -0.0001394400000000, -0.0000129500000000 ] - [ 0.0002758300000000, -0.0001305100000000, 0.0000236000000000 ] - [ -0.0000197000000000, 0.0000697300000000, 0.0000104300000000 ] - [ 0.0001153500000000, -0.0000161300000000, -0.0000628800000000 ] - [ -0.0002113100000000, -0.0004295700000000, 0.0000489300000000 ] - [ 0.0000385000000000, -0.0000190800000000, -0.0000208600000000 ] - [ 0.0847555000000000, 0.0808942000000000, 0.0016847300000000 ] - [ 0.0001388000000000, 0.0001747000000000, -0.0000059200000000 ] - [ 0.0009521700000000, -0.0010878300000000, 0.0003847100000000 ] - [ 0.0001435600000000, -0.0001942700000000, -0.0000338000000000 ] - [ -0.0004052500000000, -0.0001201600000000, 0.0002939700000000 ] - [ -0.0013741600000000, -0.0002501500000000, -0.0006119900000000 ] - [ -0.0012107900000000, -0.0001871000000000, 0.0003850600000000 ] - [ -0.0000962900000000, -0.0000996700000000, -0.0000321900000000 ] - [ -0.0000716700000000, 0.0001447500000000, 0.0000072800000000 ] - [ -0.0002740100000000, 0.0005464300000000, 0.0000342100000000 ] - [ 0.0005592700000000, 0.0002851400000000, 0.0001280600000000 ] - [ 0.0007020700000000, 0.0002028900000000, -0.0002551700000000 ] - [ 0.0012153800000000, -0.0017685600000000, 0.0000885900000000 ] - [ 0.0000752400000000, 0.0000772900000000, -0.0000012000000000 ] - [ -0.0001238800000000, -0.0001316300000000, -0.0000015000000000 ] - [ -0.0005810800000000, -0.0003342200000000, 0.0000699400000000 ] - [ 0.0000185000000000, -0.0004600300000000, -0.0000539900000000 ] - [ -0.0000735100000000, -0.0000631700000000, -0.0000043600000000 ] - [ -0.0000481900000000, -0.0000763100000000, -0.0000057700000000 ] - [ -0.0001159700000000, -0.0001033700000000, 0.0000231100000000 ] - [ -0.0007562600000000, -0.0001941200000000, -0.0000370000000000 ] - [ -0.0000999100000000, 0.0000587100000000, -0.0000004700000000 ] - [ 0.0002923900000000, -0.0000913600000000, -0.0001413700000000 ] - [ 0.0002683500000000, -0.0000177100000000, 0.0001436700000000 ] - [ -0.0002135700000000, -0.0002621900000000, -0.0001212800000000 ] - [ -0.0000272000000000, 0.0000530300000000, 0.0000496400000000 ] - [ -0.0001122200000000, 0.0000077600000000, -0.0000488500000000 ] - [ -0.0005133600000000, 0.0003417200000000, 0.0001339800000000 ] - [ -0.0045402800000000, -0.0023392100000000, 0.0000569500000000 ] - [ -0.0001187400000000, 0.0000001600000000, -0.0000059100000000 ] - [ -0.0000435100000000, -0.0002603500000000, -0.0001339500000000 ] - [ -0.0000016100000000, -0.0002362600000000, 0.0001219500000000 ] - [ -0.0002764400000000, -0.0004045800000000, 0.0001002900000000 ] - [ -0.0000720600000000, 0.0000462400000000, -0.0000194100000000 ] - [ 0.0001110400000000, -0.0000394100000000, 0.0000063900000000 ] - [ 0.0000212900000000, -0.0003764500000000, -0.0000176900000000 ] - [ 0.0003039400000000, -0.0000136000000000, -0.0000474000000000 ] - [ 0.0000824800000000, 0.0000493000000000, 0.0000083600000000 ] - [ -0.0150279800000000, -0.0199624500000000, 0.0001047600000000 ] - [ 0.0000906300000000, -0.0000647500000000, -0.0000035600000000 ] - [ -0.0001626900000000, 0.0000058100000000, -0.0000033000000000 ] - [ -0.0004108800000000, 0.0000513400000000, 0.0000292100000000 ] - [ -0.0005432100000000, -0.0001727400000000, -0.0000033500000000 ] - [ -0.0000872400000000, -0.0000715600000000, -0.0000028600000000 ] - [ 0.0001753200000000, 0.0001485200000000, -0.0000698300000000 ] - [ 0.0001991300000000, 0.0001689000000000, 0.0000734900000000 ] - [ 0.0000935700000000, 0.0000162000000000, -0.0000018000000000 ] - [ 0.0001917800000000, 0.0002575300000000, 0.0000023900000000 ] - [ -0.0000274900000000, 0.0000188400000000, -0.0000191400000000 ] - [ -0.0002153500000000, -0.0001753300000000, 0.0000401000000000 ] - [ 0.0007546500000000, -0.0007360400000000, 0.0000144300000000 ] - [ 0.0000892200000000, -0.0001199700000000, -0.0000039000000000 ] - [ 0.0000146400000000, -0.0000376600000000, -0.0000447900000000 ] - [ -0.0001000100000000, -0.0000003600000000, 0.0000171500000000 ] - [ -0.0000219900000000, -0.0000565900000000, -0.0000127600000000 ] - [ 0.0002307800000000, 0.0006481300000000, 0.0002822800000000 ] - [ 0.0001235900000000, -0.0000351900000000, -0.0003825100000000 ] - [ 0.0001233900000000, 0.0001281700000000, 0.0002764300000000 ] - [ -0.0008030600000000, 0.0000979400000000, -0.0000877000000000 ] - [ 0.0000262700000000, 0.0000098600000000, 0.0000073300000000 ] - [ 0.0000736900000000, -0.0001374800000000, -0.0001052800000000 ] - [ 0.0001343300000000, -0.0001318800000000, 0.0001373600000000 ] - [ -0.0000261100000000, -0.0000627800000000, -0.0000559300000000 ] - [ -0.0037407900000000, 0.0019275400000000, -0.0019429800000000 ] - [ -0.0003271000000000, -0.0002946600000000, 0.0000802400000000 ] - [ -0.0000093600000000, -0.0000223800000000, 0.0000180200000000 ] - [ -0.0001673400000000, -0.0000620100000000, -0.0000597200000000 ] - [ -0.0013552600000000, 0.0004214500000000, 0.0013974300000000 ] - [ -0.0009136800000000, -0.0000010800000000, 0.0006130600000000 ] - [ -0.0000909000000000, -0.0000483600000000, 0.0002157400000000 ] - [ 0.0002071500000000, 0.0003340300000000, -0.0000137400000000 ] - [ -0.0000330100000000, 0.0000207600000000, -0.0000192100000000 ] - [ -0.0000044600000000, 0.0000664800000000, 0.0000301400000000 ] - [ 0.0000761800000000, 0.0005095500000000, -0.0001759000000000 ] - [ 0.0002083000000000, 0.0006287800000000, 0.0002985400000000 ] - [ 0.0000287200000000, 0.0000413400000000, -0.0000330100000000 ] - [ 0.0000563100000000, 0.0001853400000000, -0.0000756500000000 ] - [ -0.0000118900000000, 0.0002269300000000, 0.0000908700000000 ] - [ 0.0007307600000000, -0.0001581600000000, 0.0000239600000000 ] - [ 0.0000365800000000, -0.0000188300000000, -0.0000014100000000 ] - [ 0.0000746300000000, 0.0000368600000000, 0.0000759500000000 ] - [ 0.0002416500000000, 0.0002366000000000, -0.0004589600000000 ] - [ 0.0004743500000000, -0.0002121500000000, 0.0005338200000000 ] - [ 0.0000892600000000, -0.0000303100000000, -0.0000610800000000 ] - [ -0.0055542400000000, 0.0014407500000000, -0.0022812300000000 ] - [ -0.0000335600000000, -0.0000406200000000, -0.0000254700000000 ] - [ 0.0000930300000000, -0.0000990900000000, 0.0001068300000000 ] - [ 0.0000650000000000, -0.0000571400000000, -0.0000644500000000 ] - [ 0.0000595500000000, -0.0000249000000000, 0.0000653800000000 ] - [ 0.0008772700000000, -0.0007134300000000, -0.0005672400000000 ] - [ 0.0000128300000000, 0.0002198700000000, 0.0001347200000000 ] - [ -0.0000083500000000, 0.0000660200000000, -0.0000101600000000 ] - [ 0.0000288500000000, 0.0000701700000000, -0.0000151900000000 ] - [ 0.0000060400000000, 0.0000095500000000, -0.0000003800000000 ] - [ -0.0000269200000000, -0.0000098500000000, 0.0000218400000000 ] - [ -0.0001331400000000, -0.0000028700000000, -0.0001597800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000671300000000, -0.0005917000000000, 0.0000626700000000 ] - [ -0.0003511400000000, 0.0006031100000000, 0.0000688200000000 ] - [ 0.0000625300000000, -0.0001060800000000, 0.0000154100000000 ] - [ -0.0000418600000000, -0.0000885400000000, -0.0000268000000000 ] - [ 0.0001493300000000, 0.0002321200000000, -0.0000498400000000 ] - [ 0.0000373500000000, 0.0000801600000000, 0.0000155700000000 ] - [ 0.0004875100000000, -0.0000024100000000, 0.0000686300000000 ] - [ -0.0006628200000000, 0.0001638300000000, 0.0001493800000000 ] - [ -0.0005806600000000, 0.0006741100000000, 0.0001496200000000 ] - [ 0.0001401000000000, -0.0002397300000000, 0.0000681500000000 ] - [ -0.0006822800000000, -0.0002542700000000, 0.0209670100000000 ] - [ -0.0000524500000000, -0.0000932900000000, -0.0000063000000000 ] - [ -0.0000990400000000, 0.0000183800000000, 0.0000105300000000 ] - [ -0.0003227800000000, -0.0001380700000000, -0.0000486700000000 ] - [ 0.0000631800000000, 0.0001729300000000, -0.0000487500000000 ] - [ 0.0000387100000000, -0.0001013300000000, 0.0000105500000000 ] - [ -0.0000743100000000, -0.0001027800000000, -0.0000151200000000 ] - [ 0.0001583500000000, 0.0002996100000000, -0.0000152600000000 ] - [ 0.0001011400000000, 0.0000541900000000, -0.0028270600000000 ] - [ 0.0001036000000000, 0.0000027000000000, 0.0000014400000000 ] - [ 0.0000784600000000, 0.0000767700000000, 0.0000189100000000 ] - [ -0.0003583900000000, 0.0001576100000000, 0.0000114300000000 ] - [ -0.0002006400000000, 0.0001162200000000, -0.0000315800000000 ] - [ -0.0000116700000000, -0.0001881200000000, -0.0000055300000000 ] - [ -0.0001481100000000, 0.0000815400000000, -0.0000270600000000 ] - [ -0.0000819900000000, -0.0000007400000000, 0.0000153700000000 ] - [ -0.0005996400000000, -0.0001768000000000, 0.0000695700000000 ] - [ 0.0006449600000000, 0.0000574100000000, 0.0000615500000000 ] - [ 0.0000524100000000, 0.0001128900000000, 0.0000156200000000 ] - [ -0.0000252400000000, -0.0000593500000000, -0.0000498700000000 ] - [ -0.0001129100000000, 0.0002330300000000, 0.0000110100000000 ] - [ 0.0001766200000000, -0.0001055000000000, 0.0000188800000000 ] - [ -0.0000745800000000, 0.0000842900000000, -0.0028285900000000 ] - [ -0.0000546100000000, 0.0000869300000000, 0.0000014200000000 ] - [ 0.0000552500000000, -0.0000806900000000, -0.0000057500000000 ] - [ -0.0003012500000000, -0.0000688200000000, -0.0000309100000000 ] - [ -0.0000697100000000, 0.0001158100000000, 0.0000224900000000 ] - [ 0.0003260300000000, -0.0000258400000000, 0.0000497200000000 ] - [ 0.0001106700000000, -0.0001955700000000, -0.0000173700000000 ] - [ 0.0000218300000000, -0.0000262600000000, 0.0000139000000000 ] - [ 0.0001124400000000, 0.0000606000000000, -0.0041400300000000 ] - [ -0.0000836100000000, 0.0000092300000000, 0.0000553400000000 ] - [ 0.0001818900000000, 0.0002558500000000, 0.0003072800000000 ] - [ -0.0002133300000000, -0.0004292300000000, 0.0003060700000000 ] - [ -0.0000503500000000, 0.0000564400000000, 0.0000425800000000 ] - [ 0.0000972100000000, 0.0002186300000000, -0.0000773000000000 ] - [ 0.0000267500000000, -0.0001915100000000, -0.0000768900000000 ] - [ 0.0000948700000000, 0.0000180400000000, 0.0000425200000000 ] - [ -0.0013525500000000, 0.0016014500000000, -0.0203464400000000 ] - [ 0.0000679700000000, 0.0001039600000000, 0.0002103000000000 ] - [ 0.0004478300000000, -0.0010334200000000, 0.0001994100000000 ] - [ 0.0000259700000000, 0.0002527900000000, 0.0003821500000000 ] - [ -0.0004504000000000, -0.0001493200000000, 0.0003845400000000 ] - [ 0.0008705100000000, 0.0001294500000000, 0.0001956900000000 ] - [ -0.0004459800000000, -0.0000037800000000, -0.0003208200000000 ] - [ -0.0000299800000000, -0.0001035700000000, 0.0001399800000000 ] - [ -0.0000797900000000, 0.0001232500000000, 0.0001190000000000 ] - [ 0.0000393000000000, 0.0000281000000000, -0.0001293200000000 ] - [ -0.0000056500000000, 0.0003685700000000, 0.0002107100000000 ] - [ 0.0002682500000000, -0.0002323800000000, 0.0002112800000000 ] - [ 0.0000406400000000, 0.0000681000000000, 0.0003992200000000 ] - [ 0.0000495200000000, 0.0000689600000000, 0.0000327800000000 ] - [ -0.0000963900000000, -0.0001403100000000, -0.0000011500000000 ] - [ 0.0004225700000000, 0.0000689400000000, -0.0000743300000000 ] - [ -0.0000166800000000, -0.0004063400000000, -0.0000748400000000 ] - [ -0.0000956400000000, 0.0001494000000000, -0.0000009600000000 ] - [ -0.0000404600000000, -0.0000846900000000, 0.0000188300000000 ] - [ -0.0000008500000000, 0.0000156700000000, -0.0000095600000000 ] - [ -0.0001129100000000, 0.0000212300000000, -0.0000114700000000 ] - [ -0.0000394400000000, 0.0000716700000000, 0.0000216600000000 ] - [ 0.0002647300000000, 0.0002397000000000, -0.0000348400000000 ] - [ -0.0000750000000000, -0.0002549800000000, -0.0000428400000000 ] - [ 0.0000212800000000, -0.0000571400000000, -0.0000337200000000 ] - [ 0.0000807300000000, 0.0001752500000000, 0.0000762500000000 ] - [ 0.0000113700000000, -0.0000565300000000, 0.0000726500000000 ] - [ 0.0001940300000000, -0.0002328300000000, -0.0000651900000000 ] - [ -0.0001744800000000, -0.0000461900000000, 0.0006184600000000 ] - [ -0.0001183900000000, 0.0000064400000000, 0.0001289300000000 ] - [ 0.0000723300000000, 0.0001111500000000, 0.0000257300000000 ] - [ -0.0001835000000000, -0.0003318800000000, 0.0000270400000000 ] - [ -0.0000275500000000, -0.0000172600000000, -0.0001294500000000 ] - [ -0.0000538500000000, 0.0001090900000000, 0.0001189500000000 ] - [ 0.0001202400000000, -0.0000091200000000, 0.0001190700000000 ] - [ 0.0002415700000000, 0.0000287300000000, -0.0001297400000000 ] - [ 0.0002723600000000, -0.0001250000000000, 0.0000501600000000 ] - [ -0.0000487400000000, 0.0001470300000000, 0.0000224900000000 ] - [ 0.0000235200000000, -0.0003510200000000, -0.0041360000000000 ] - [ 0.0000350400000000, -0.0000796300000000, 0.0000553100000000 ] - [ -0.0001383200000000, -0.0000045600000000, 0.0000140000000000 ] - [ 0.0000520400000000, 0.0000033400000000, -0.0000171700000000 ] - [ -0.0001010800000000, -0.0001528700000000, -0.0000097900000000 ] - [ -0.0000324800000000, -0.0000680900000000, 0.0000188500000000 ] - [ 0.0001000700000000, 0.0003423900000000, -0.0000440000000000 ] - [ -0.0001591100000000, -0.0001992500000000, -0.0000339100000000 ] - [ 0.0000896800000000, -0.0000031500000000, 0.0000215300000000 ] - [ 0.0000972300000000, 0.0000847600000000, -0.0000115100000000 ] - [ 0.0000118100000000, 0.0000560200000000, 0.0000758600000000 ] - [ 0.0001826900000000, 0.0002221700000000, -0.0000326100000000 ] - [ 0.0000758200000000, -0.0000601400000000, 0.0006188000000000 ] - [ 0.0000564200000000, -0.0001092400000000, 0.0001290400000000 ] - [ 0.0000587500000000, -0.0000521600000000, -0.0000663400000000 ] - [ -0.0001867300000000, 0.0000184900000000, 0.0000729900000000 ] - [ -0.0000488900000000, -0.0001369100000000, 0.0001398900000000 ] - [ -0.0003417600000000, 0.0001737400000000, -0.0003193500000000 ] - [ 0.0002160700000000, 0.0000931200000000, 0.0002105600000000 ] - [ -0.0004409300000000, 0.0000307400000000, 0.0002111700000000 ] - [ 0.0002365300000000, -0.0000480800000000, -0.0001299100000000 ] - [ 0.0000958500000000, 0.0000069500000000, 0.0001190200000000 ] - [ 0.0000845300000000, -0.0000384800000000, -0.0000618400000000 ] - [ -0.0001060000000000, 0.0000550000000000, -0.0000940500000000 ] - [ 0.0000330000000000, -0.0000295200000000, -0.0002678800000000 ] - [ 0.0019172300000000, -0.0013211800000000, 0.0020371900000000 ] - [ -0.0000300400000000, -0.0001302100000000, 0.0002831300000000 ] - [ -0.0000105500000000, 0.0000259600000000, -0.0001931600000000 ] - [ -0.0000495400000000, 0.0001235000000000, -0.0003643300000000 ] - [ -0.0008703800000000, 0.0008141700000000, 0.0026842100000000 ] - [ -0.0012262200000000, 0.0003575700000000, 0.0028034200000000 ] - [ -0.0001354200000000, -0.0000111400000000, -0.0003629400000000 ] - [ -0.0000554500000000, 0.0000325300000000, 0.0004636900000000 ] - [ -0.0000231800000000, 0.0000078100000000, -0.0002252000000000 ] - [ -0.0000018300000000, 0.0000068100000000, -0.0001558500000000 ] - [ -0.0000075000000000, -0.0000297800000000, 0.0002036700000000 ] - [ 0.0000287100000000, 0.0000171700000000, 0.0002059700000000 ] - [ -0.0000019800000000, -0.0000097300000000, -0.0001561400000000 ] - [ 0.0000794900000000, 0.0000750600000000, -0.0000661000000000 ] - [ -0.0000196100000000, -0.0000969300000000, -0.0000662400000000 ] - [ -0.0000001500000000, -0.0000523500000000, 0.0002468700000000 ] - [ 0.0000062300000000, 0.0000069900000000, -0.0001511200000000 ] - [ -0.0000403300000000, -0.0000080500000000, -0.0001194900000000 ] - [ 0.0000224500000000, 0.0000091100000000, 0.0000752600000000 ] - [ -0.0000467200000000, -0.0000326300000000, 0.0001013800000000 ] - [ 0.0000760000000000, 0.0000052000000000, -0.0001349600000000 ] - [ 0.0021322000000000, -0.0010287400000000, 0.0020440700000000 ] - [ 0.0000318700000000, -0.0000138500000000, -0.0002671800000000 ] - [ -0.0000962300000000, 0.0000564200000000, -0.0000936800000000 ] - [ 0.0000793800000000, -0.0000619400000000, -0.0000623400000000 ] - [ -0.0000226600000000, 0.0000045800000000, -0.0001932500000000 ] - [ 0.0001057600000000, 0.0000951300000000, 0.0002793600000000 ] - [ 0.0000134800000000, -0.0000222100000000, 0.0000784800000000 ] - [ -0.0000035600000000, 0.0000390800000000, -0.0001202300000000 ] - [ 0.0000386300000000, 0.0000370200000000, 0.0002467800000000 ] - [ -0.0000077100000000, -0.0000007600000000, -0.0001511000000000 ] - [ 0.0000282200000000, -0.0000771300000000, -0.0001342600000000 ] - [ -0.0000022300000000, 0.0000489300000000, 0.0000980800000000 ]- atom: 109 displacement: [ -0.0050000000025107, 0.0086602540363948, 0.0000000000000000 ] forces: - [ -0.0017097300000000, 0.0004771600000000, -0.0000205800000000 ] - [ -0.0001126200000000, -0.0000058800000000, -0.0000026000000000 ] - [ 0.0005969400000000, 0.0004290200000000, 0.0005003300000000 ] - [ 0.0002124100000000, -0.0002148000000000, -0.0000718200000000 ] - [ 0.0006165800000000, 0.0015963000000000, 0.0002035200000000 ] - [ 0.0000532600000000, 0.0000823800000000, -0.0000446100000000 ] - [ -0.0012121300000000, 0.0015370800000000, 0.0000964300000000 ] - [ 0.0000678000000000, 0.0000377000000000, 0.0000085600000000 ] - [ -0.0001574700000000, 0.0011723100000000, -0.0000073600000000 ] - [ -0.0000876500000000, 0.0001957300000000, 0.0000107700000000 ] - [ -0.0001599800000000, -0.0001531500000000, 0.0000016000000000 ] - [ -0.0001436600000000, -0.0001832800000000, 0.0000171500000000 ] - [ -0.0008404000000000, 0.0007601200000000, -0.0001898800000000 ] - [ -0.0002016200000000, 0.0000736500000000, -0.0000193500000000 ] - [ 0.0002267700000000, 0.0005664300000000, -0.0000108100000000 ] - [ 0.0000555500000000, 0.0000486200000000, -0.0000158700000000 ] - [ -0.0004935100000000, 0.0000379000000000, 0.0000101600000000 ] - [ 0.0000403000000000, 0.0000730900000000, 0.0000016300000000 ] - [ -0.0001366000000000, -0.0000121000000000, 0.0000588200000000 ] - [ -0.0000123400000000, -0.0000257400000000, -0.0000025200000000 ] - [ 0.0028666800000000, -0.0006801100000000, -0.0003758200000000 ] - [ 0.0000609800000000, 0.0000170300000000, 0.0000188200000000 ] - [ -0.0008285900000000, 0.0019498900000000, -0.0005285100000000 ] - [ -0.0000980200000000, -0.0001133600000000, 0.0000150600000000 ] - [ 0.0004166000000000, 0.0006396700000000, -0.0000505400000000 ] - [ -0.0000181500000000, 0.0000367500000000, -0.0000191800000000 ] - [ -0.0004913000000000, -0.0001524900000000, 0.0000015200000000 ] - [ 0.0000227100000000, -0.0000977200000000, 0.0000013500000000 ] - [ 0.0001320500000000, 0.0005436900000000, 0.0000061200000000 ] - [ 0.0001012100000000, 0.0002253200000000, -0.0000233900000000 ] - [ 0.0018153700000000, 0.0020537900000000, 0.0002896300000000 ] - [ 0.0001637700000000, 0.0000431400000000, 0.0000070200000000 ] - [ -0.0001419100000000, -0.0000612000000000, 0.0000251000000000 ] - [ -0.0000950800000000, -0.0000757100000000, 0.0000034200000000 ] - [ 0.0004918700000000, 0.0003821300000000, -0.0000038300000000 ] - [ -0.0000023300000000, -0.0000240900000000, 0.0000075700000000 ] - [ -0.0004367800000000, 0.0052243400000000, -0.0027313600000000 ] - [ 0.0000012600000000, 0.0000526900000000, -0.0000360100000000 ] - [ -0.0001352800000000, 0.0041398000000000, -0.0027316100000000 ] - [ 0.0000476000000000, -0.0001005600000000, -0.0000244200000000 ] - [ -0.0000220600000000, 0.0000875600000000, -0.0000273700000000 ] - [ -0.0000276000000000, 0.0001100600000000, 0.0000442600000000 ] - [ 0.0005232900000000, -0.0002619900000000, 0.0000146200000000 ] - [ -0.0000300500000000, -0.0000663500000000, 0.0000042100000000 ] - [ -0.0000548900000000, -0.0002361100000000, 0.0000203900000000 ] - [ -0.0000578800000000, 0.0000421300000000, 0.0000251200000000 ] - [ 0.0000043900000000, -0.0005444400000000, -0.0000890400000000 ] - [ 0.0000579300000000, -0.0000297400000000, 0.0000462800000000 ] - [ 0.0002198000000000, 0.0001267300000000, -0.0000773500000000 ] - [ 0.0002445100000000, 0.0001083400000000, 0.0000981200000000 ] - [ 0.0005403500000000, -0.0011324900000000, -0.0000295700000000 ] - [ 0.0001182000000000, -0.0001981300000000, 0.0000072200000000 ] - [ 0.0006577100000000, -0.0005569900000000, 0.0001007600000000 ] - [ -0.0000823700000000, -0.0000421800000000, -0.0000252300000000 ] - [ -0.0011022200000000, 0.0003237700000000, 0.0011624800000000 ] - [ -0.0000944200000000, -0.0000252900000000, 0.0001337600000000 ] - [ -0.0003709300000000, 0.0008120400000000, 0.0002889100000000 ] - [ -0.0002003500000000, 0.0002884200000000, 0.0000795500000000 ] - [ 0.0005381400000000, -0.0000118900000000, -0.0000554100000000 ] - [ 0.0001281200000000, 0.0000384400000000, -0.0000205000000000 ] - [ 0.0001367300000000, 0.0000795800000000, 0.0000029000000000 ] - [ 0.0000873300000000, 0.0001007200000000, 0.0000018400000000 ] - [ -0.0002427900000000, -0.0008079100000000, -0.0000301300000000 ] - [ 0.0000156200000000, -0.0000929700000000, -0.0000090700000000 ] - [ 0.0001566400000000, -0.0009885700000000, 0.0000595300000000 ] - [ -0.0000884000000000, -0.0000350700000000, -0.0000151700000000 ] - [ 0.0001463300000000, -0.0006600200000000, -0.0002858600000000 ] - [ -0.0000792100000000, -0.0001105100000000, 0.0000743200000000 ] - [ -0.0005666800000000, -0.0004358800000000, -0.0000733000000000 ] - [ -0.0000722200000000, 0.0000521400000000, 0.0000261700000000 ] - [ 0.0003298400000000, 0.0000890300000000, -0.0000059300000000 ] - [ 0.0000938900000000, 0.0000140500000000, 0.0000058200000000 ] - [ -0.0041059300000000, 0.0020249300000000, -0.0019818000000000 ] - [ 0.0000827800000000, 0.0001522700000000, -0.0000304100000000 ] - [ -0.0014527900000000, 0.0010097600000000, 0.0001759400000000 ] - [ 0.0000117100000000, -0.0000021200000000, 0.0000066800000000 ] - [ 0.0001322600000000, 0.0000841200000000, 0.0000771100000000 ] - [ -0.0000057800000000, 0.0000832400000000, -0.0000221700000000 ] - [ 0.0004375900000000, 0.0001447200000000, -0.0000419200000000 ] - [ -0.0000300400000000, -0.0000984400000000, 0.0000053100000000 ] - [ 0.0001320100000000, -0.0003794200000000, -0.0000160500000000 ] - [ -0.0000108100000000, -0.0000008200000000, 0.0000294200000000 ] - [ 0.0006628500000000, -0.0002374600000000, -0.0000453600000000 ] - [ 0.0002193200000000, -0.0000487300000000, 0.0000781500000000 ] - [ 0.0000847700000000, -0.0007845900000000, -0.0000414300000000 ] - [ 0.0000546600000000, 0.0000522400000000, -0.0000068700000000 ] - [ 0.0001658200000000, -0.0000107800000000, -0.0000141700000000 ] - [ 0.0001238800000000, -0.0000232300000000, 0.0000083200000000 ] - [ -0.0007626100000000, -0.0001063100000000, 0.0000529600000000 ] - [ -0.0000991800000000, -0.0000084800000000, -0.0000127900000000 ] - [ -0.0001532400000000, -0.0003024800000000, -0.0000017700000000 ] - [ -0.0000571200000000, -0.0000874600000000, 0.0000177700000000 ] - [ 0.0007544000000000, 0.0003078300000000, -0.0000009300000000 ] - [ -0.0000293200000000, 0.0000834200000000, 0.0000043400000000 ] - [ -0.0000111800000000, -0.0002374900000000, -0.0000629400000000 ] - [ 0.0000827700000000, -0.0000124800000000, 0.0000504200000000 ] - [ -0.0003383400000000, -0.0003611900000000, -0.0000254000000000 ] - [ 0.0000047200000000, 0.0000442700000000, 0.0000045400000000 ] - [ 0.0000169000000000, -0.0000369600000000, -0.0000028200000000 ] - [ -0.0000183100000000, -0.0000422900000000, 0.0000117700000000 ] - [ -0.0015084200000000, -0.0004236800000000, -0.0000302900000000 ] - [ -0.0001869200000000, -0.0000236900000000, -0.0000129400000000 ] - [ -0.0002482200000000, -0.0004955000000000, -0.0000241500000000 ] - [ -0.0001256400000000, -0.0002328800000000, 0.0000380700000000 ] - [ 0.0001654400000000, -0.0001088700000000, -0.0000485200000000 ] - [ -0.0000610200000000, 0.0000945300000000, 0.0000068800000000 ] - [ -0.0004259700000000, -0.0001669400000000, 0.0000011100000000 ] - [ 0.0000295400000000, -0.0000255900000000, 0.0000308600000000 ] - [ 0.0073865500000000, -0.0164418400000000, 0.0064673200000000 ] - [ 0.0000099100000000, -0.0000847500000000, -0.0000158700000000 ] - [ -0.0007984500000000, -0.0000109900000000, -0.0012532400000000 ] - [ -0.0001099600000000, -0.0000721000000000, 0.0002036000000000 ] - [ 0.0004091500000000, -0.0007104600000000, -0.0000333200000000 ] - [ 0.0001171100000000, -0.0000803800000000, 0.0000932500000000 ] - [ -0.0001841100000000, 0.0002687500000000, 0.0000369800000000 ] - [ -0.0000276400000000, 0.0000540600000000, -0.0000064300000000 ] - [ -0.0009543200000000, 0.0007123900000000, 0.0004903500000000 ] - [ -0.0000350800000000, 0.0000134700000000, -0.0000429600000000 ] - [ -0.0002138700000000, 0.0001534900000000, -0.0000295900000000 ] - [ -0.0001450600000000, 0.0001932300000000, -0.0000906400000000 ] - [ -0.0001187600000000, 0.0001139900000000, -0.0000765100000000 ] - [ -0.0000393700000000, 0.0000613200000000, 0.0000242400000000 ] - [ -0.0004769600000000, 0.0001337300000000, -0.0001754200000000 ] - [ -0.0000963200000000, -0.0000249300000000, 0.0000669800000000 ] - [ -0.0003883200000000, 0.0003089000000000, 0.0001146100000000 ] - [ -0.0000517700000000, 0.0000486000000000, -0.0000240400000000 ] - [ 0.0001948700000000, -0.0005688500000000, -0.0004359300000000 ] - [ -0.0000364500000000, -0.0004349300000000, 0.0002240100000000 ] - [ -0.0009617600000000, -0.0001165600000000, 0.0004488500000000 ] - [ -0.0000352500000000, -0.0000391500000000, -0.0000447200000000 ] - [ -0.0001386600000000, -0.0005692700000000, 0.0000360200000000 ] - [ 0.0000059400000000, -0.0000438300000000, -0.0000146100000000 ] - [ 0.0000816100000000, 0.0002297500000000, -0.0000447600000000 ] - [ -0.0000081900000000, 0.0000795000000000, 0.0000153600000000 ] - [ 0.0002739200000000, 0.0002901100000000, 0.0001010300000000 ] - [ 0.0000495200000000, 0.0000311500000000, -0.0000213500000000 ] - [ 0.0001236100000000, 0.0000483200000000, -0.0000767500000000 ] - [ 0.0000699500000000, -0.0000200700000000, 0.0000391900000000 ] - [ 0.0002062000000000, 0.0000432800000000, 0.0000713800000000 ] - [ 0.0000266200000000, 0.0000227300000000, -0.0000174200000000 ] - [ 0.0001614800000000, 0.0001534600000000, -0.0001031900000000 ] - [ 0.0001613500000000, 0.0000739200000000, -0.0000123400000000 ] - [ 0.0005792100000000, -0.0001541600000000, 0.0000982000000000 ] - [ 0.0000514200000000, -0.0000173200000000, -0.0000160900000000 ]- atom: 109 displacement: [ 0.0050000000025107, -0.0086602540363948, 0.0000000000000000 ] forces: - [ 0.0015065300000000, -0.0004795400000000, 0.0000194400000000 ] - [ -0.0000928600000000, 0.0000058400000000, 0.0000019400000000 ] - [ -0.0004786900000000, -0.0006195200000000, -0.0004938000000000 ] - [ -0.0001096900000000, 0.0000368900000000, 0.0000710300000000 ] - [ -0.0005091600000000, -0.0014116100000000, -0.0002114700000000 ] - [ 0.0000518500000000, 0.0001004700000000, 0.0000443700000000 ] - [ 0.0014045400000000, -0.0015443200000000, -0.0000852300000000 ] - [ 0.0001370200000000, -0.0000383200000000, -0.0000078400000000 ] - [ 0.0000536400000000, -0.0009929100000000, 0.0000091800000000 ] - [ -0.0000172900000000, -0.0000163100000000, -0.0000101400000000 ] - [ 0.0000590900000000, -0.0000341400000000, -0.0000011700000000 ] - [ 0.0000429700000000, -0.0000038100000000, -0.0000168300000000 ] - [ 0.0006302100000000, -0.0007560500000000, 0.0001873200000000 ] - [ -0.0000064300000000, -0.0000723100000000, 0.0000186200000000 ] - [ -0.0001235800000000, -0.0007443700000000, 0.0000110000000000 ] - [ 0.0000472400000000, -0.0002255900000000, 0.0000151400000000 ] - [ 0.0006056000000000, 0.0001432400000000, -0.0000105500000000 ] - [ 0.0000717400000000, 0.0001082800000000, -0.0000020000000000 ] - [ 0.0003443900000000, 0.0000111400000000, -0.0000580400000000 ] - [ 0.0002203900000000, 0.0000248000000000, 0.0000032800000000 ] - [ -0.0029864800000000, 0.0008724900000000, 0.0003785400000000 ] - [ -0.0001639000000000, 0.0001600400000000, -0.0000181600000000 ] - [ 0.0007007000000000, -0.0021238900000000, 0.0005106700000000 ] - [ -0.0000139300000000, -0.0000683800000000, -0.0000145700000000 ] - [ -0.0006213100000000, -0.0006392900000000, 0.0000494700000000 ] - [ -0.0001868400000000, -0.0000358100000000, 0.0000185200000000 ] - [ 0.0005968200000000, -0.0000280000000000, -0.0000021700000000 ] - [ 0.0000822600000000, -0.0000817800000000, -0.0000020100000000 ] - [ -0.0000275700000000, -0.0003573600000000, -0.0000070900000000 ] - [ -0.0000000200000000, -0.0000371800000000, 0.0000230600000000 ] - [ -0.0016165500000000, -0.0020436600000000, -0.0002942000000000 ] - [ 0.0000415200000000, -0.0000433500000000, -0.0000063400000000 ] - [ 0.0000392800000000, 0.0002391600000000, -0.0000243700000000 ] - [ -0.0000077200000000, 0.0002542600000000, -0.0000027700000000 ] - [ -0.0005990800000000, -0.0005632100000000, 0.0000043200000000 ] - [ -0.0001030800000000, -0.0001585200000000, -0.0000072100000000 ] - [ 0.0005285700000000, -0.0052568000000000, 0.0028285600000000 ] - [ 0.0000830700000000, 0.0000933500000000, 0.0000360600000000 ] - [ 0.0002544800000000, -0.0041517900000000, 0.0026523700000000 ] - [ 0.0000414000000000, -0.0000469800000000, 0.0000243200000000 ] - [ -0.0001506300000000, -0.0000845600000000, 0.0000272800000000 ] - [ -0.0001451000000000, -0.0001073200000000, -0.0000444500000000 ] - [ -0.0006094900000000, 0.0001177400000000, -0.0000148400000000 ] - [ -0.0000565500000000, -0.0000785800000000, -0.0000044100000000 ] - [ -0.0000265200000000, 0.0003831600000000, -0.0000198900000000 ] - [ -0.0000219300000000, 0.0001057500000000, -0.0000250000000000 ] - [ 0.0001666200000000, 0.0005436900000000, 0.0000908100000000 ] - [ 0.0001126300000000, 0.0000302400000000, -0.0000463200000000 ] - [ -0.0000964200000000, 0.0000871800000000, 0.0000778400000000 ] - [ -0.0001215800000000, 0.0001058300000000, -0.0000984300000000 ] - [ -0.0004196200000000, 0.0009242800000000, 0.0000293200000000 ] - [ 0.0000030500000000, -0.0000101100000000, -0.0000070800000000 ] - [ -0.0008982000000000, 0.0005611500000000, -0.0001027200000000 ] - [ -0.0001602500000000, 0.0000427700000000, 0.0000254300000000 ] - [ 0.0009840200000000, -0.0005557200000000, -0.0012031800000000 ] - [ -0.0000293000000000, -0.0001899400000000, -0.0001336300000000 ] - [ 0.0002460200000000, -0.0005922600000000, -0.0002840300000000 ] - [ 0.0000788300000000, -0.0000785400000000, -0.0000798500000000 ] - [ -0.0002728400000000, 0.0000134100000000, 0.0000555100000000 ] - [ 0.0001144500000000, -0.0000386600000000, 0.0000206100000000 ] - [ -0.0000546600000000, 0.0000677000000000, -0.0000029000000000 ] - [ -0.0000052900000000, 0.0000465500000000, -0.0000018800000000 ] - [ 0.0003303100000000, 0.0006566500000000, 0.0000274000000000 ] - [ 0.0000689400000000, -0.0000550000000000, 0.0000087200000000 ] - [ -0.0003227500000000, 0.0009842100000000, -0.0000583600000000 ] - [ -0.0000796300000000, 0.0000305400000000, 0.0000148200000000 ] - [ -0.0002314500000000, 0.0005100900000000, 0.0002820100000000 ] - [ -0.0000028800000000, -0.0000370100000000, -0.0000742300000000 ] - [ 0.0004825300000000, 0.0005842100000000, 0.0000742300000000 ] - [ -0.0000121600000000, 0.0000955200000000, -0.0000256700000000 ] - [ -0.0001620100000000, -0.0000838700000000, 0.0000062900000000 ] - [ 0.0000741000000000, -0.0000093600000000, -0.0000055300000000 ] - [ 0.0040886300000000, -0.0017321700000000, 0.0018931100000000 ] - [ 0.0000410000000000, 0.0000625900000000, 0.0000304900000000 ] - [ 0.0015932100000000, -0.0012213100000000, -0.0001848300000000 ] - [ 0.0001102300000000, -0.0002077400000000, -0.0000063200000000 ] - [ -0.0003732100000000, -0.0000832500000000, -0.0000769400000000 ] - [ -0.0002357500000000, -0.0000820100000000, 0.0000223500000000 ] - [ -0.0005610700000000, -0.0003593100000000, 0.0000422500000000 ] - [ -0.0000938500000000, -0.0001160700000000, -0.0000051100000000 ] - [ -0.0002538700000000, 0.0005894100000000, 0.0000156700000000 ] - [ -0.0001109300000000, 0.0002106000000000, -0.0000297000000000 ] - [ -0.0004213400000000, 0.0002362600000000, 0.0000450200000000 ] - [ 0.0000220400000000, 0.0000478600000000, -0.0000784300000000 ] - [ 0.0000027800000000, 0.0009317200000000, 0.0000433300000000 ] - [ 0.0000317800000000, 0.0000926600000000, 0.0000071000000000 ] - [ -0.0000860200000000, -0.0001372200000000, 0.0000140000000000 ] - [ -0.0000443700000000, -0.0001247000000000, -0.0000083400000000 ] - [ 0.0005959500000000, 0.0001027700000000, -0.0000540000000000 ] - [ -0.0000712400000000, 0.0000077100000000, 0.0000126900000000 ] - [ 0.0000689400000000, 0.0001560300000000, 0.0000016800000000 ] - [ -0.0000269700000000, -0.0000587300000000, -0.0000178100000000 ] - [ -0.0008438800000000, -0.0001604400000000, 0.0000011300000000 ] - [ -0.0000598600000000, 0.0000644100000000, -0.0000040400000000 ] - [ 0.0001819000000000, 0.0002390000000000, 0.0000620400000000 ] - [ 0.0000898700000000, 0.0000091300000000, -0.0000502700000000 ] - [ 0.0004622800000000, 0.0005748600000000, 0.0000252300000000 ] - [ 0.0001192200000000, 0.0001705400000000, -0.0000046300000000 ] - [ 0.0001046300000000, -0.0001727600000000, 0.0000031700000000 ] - [ 0.0001400500000000, -0.0001678200000000, -0.0000112100000000 ] - [ 0.0012627500000000, 0.0004219400000000, 0.0000294400000000 ] - [ -0.0000556400000000, 0.0000240500000000, 0.0000132100000000 ] - [ 0.0001237700000000, 0.0002821100000000, 0.0000243300000000 ] - [ 0.0000018400000000, 0.0000183500000000, -0.0000380300000000 ] - [ -0.0002874100000000, 0.0003177300000000, 0.0000481700000000 ] - [ -0.0000603500000000, 0.0001137900000000, -0.0000069400000000 ] - [ 0.0006689600000000, 0.0001662200000000, -0.0000015000000000 ] - [ 0.0002132600000000, 0.0000247700000000, -0.0000307300000000 ] - [ -0.0073149200000000, 0.0164093900000000, -0.0063410000000000 ] - [ -0.0000196400000000, 0.0000848100000000, 0.0000156700000000 ] - [ 0.0008060300000000, 0.0000048400000000, 0.0012603200000000 ] - [ 0.0001148300000000, 0.0000635800000000, -0.0002038600000000 ] - [ -0.0004067700000000, 0.0007171900000000, 0.0000365200000000 ] - [ -0.0001127700000000, 0.0000893900000000, -0.0000942600000000 ] - [ 0.0001944100000000, -0.0002687200000000, -0.0000369200000000 ] - [ 0.0000372700000000, -0.0000540500000000, 0.0000061400000000 ] - [ 0.0009590300000000, -0.0007096800000000, -0.0004954300000000 ] - [ 0.0000305800000000, -0.0000056000000000, 0.0000429600000000 ] - [ 0.0002084600000000, -0.0001619200000000, 0.0000296800000000 ] - [ 0.0001397000000000, -0.0002016000000000, 0.0000914600000000 ] - [ 0.0001094400000000, -0.0001139900000000, 0.0000764400000000 ] - [ 0.0000303800000000, -0.0000614600000000, -0.0000243100000000 ] - [ 0.0004817500000000, -0.0001416700000000, 0.0001751300000000 ] - [ 0.0001010100000000, 0.0000164400000000, -0.0000669200000000 ] - [ 0.0003922700000000, -0.0003002700000000, -0.0001142400000000 ] - [ 0.0000562800000000, -0.0000397800000000, 0.0000243300000000 ] - [ -0.0001848700000000, 0.0005680900000000, 0.0004378800000000 ] - [ 0.0000476300000000, 0.0004342100000000, -0.0002277800000000 ] - [ 0.0009515200000000, 0.0001241400000000, -0.0004463700000000 ] - [ 0.0000303900000000, 0.0000474700000000, 0.0000447400000000 ] - [ 0.0001362700000000, 0.0005598600000000, -0.0000349500000000 ] - [ -0.0000103300000000, 0.0000349800000000, 0.0000139900000000 ] - [ -0.0000910000000000, -0.0002295900000000, 0.0000449300000000 ] - [ -0.0000012600000000, -0.0000795200000000, -0.0000153500000000 ] - [ -0.0002693700000000, -0.0002975400000000, -0.0001005300000000 ] - [ -0.0000450700000000, -0.0000390100000000, 0.0000211900000000 ] - [ -0.0001172300000000, -0.0000397700000000, 0.0000759200000000 ] - [ -0.0000645400000000, 0.0000284100000000, -0.0000396200000000 ] - [ -0.0001962200000000, -0.0000433200000000, -0.0000712200000000 ] - [ -0.0000169100000000, -0.0000227800000000, 0.0000172000000000 ] - [ -0.0001662900000000, -0.0001449600000000, 0.0001030100000000 ] - [ -0.0001664500000000, -0.0000656400000000, 0.0000122100000000 ] - [ -0.0005859000000000, 0.0001435500000000, -0.0000976300000000 ] - [ -0.0000564300000000, 0.0000086200000000, 0.0000159600000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001051200000000, -0.0000557100000000, 0.0005258400000000 ] - [ -0.0001022900000000, -0.0000005500000000, -0.0000335300000000 ] - [ -0.0011994900000000, 0.0022887900000000, -0.0000097500000000 ] - [ 0.0001856300000000, -0.0003806900000000, -0.0000473800000000 ] - [ 0.0013079900000000, 0.0024675400000000, -0.0000188900000000 ] - [ -0.0000830600000000, -0.0002033200000000, -0.0000475700000000 ] - [ 0.0011547300000000, -0.0008142300000000, 0.0001071000000000 ] - [ 0.0000573100000000, 0.0000800800000000, -0.0000041500000000 ] - [ -0.0000544100000000, -0.0003622700000000, -0.0000290200000000 ] - [ -0.0000628800000000, 0.0001546300000000, -0.0000006100000000 ] - [ -0.0000887700000000, -0.0000965300000000, -0.0000281900000000 ] - [ -0.0000076200000000, -0.0000877100000000, -0.0000256100000000 ] - [ -0.0009043600000000, 0.0009868800000000, -0.0001687900000000 ] - [ 0.0000011000000000, -0.0001451500000000, -0.0000170900000000 ] - [ 0.0003712700000000, 0.0006181600000000, 0.0000364800000000 ] - [ 0.0000147600000000, -0.0002063100000000, -0.0000050800000000 ] - [ 0.0000815500000000, 0.0001294000000000, 0.0000176100000000 ] - [ 0.0000552000000000, 0.0000896300000000, -0.0000162600000000 ] - [ 0.0002327000000000, 0.0000026500000000, -0.0000256500000000 ] - [ -0.0000251600000000, 0.0000028500000000, -0.0000254900000000 ] - [ -0.0002092200000000, -0.0007464900000000, 0.0001797800000000 ] - [ -0.0000226200000000, 0.0001472400000000, -0.0000119400000000 ] - [ 0.0000991600000000, -0.0009324400000000, 0.0001793400000000 ] - [ -0.0000843000000000, -0.0000310100000000, -0.0000121800000000 ] - [ 0.0006954800000000, 0.0009836700000000, -0.0001677300000000 ] - [ -0.0002082300000000, -0.0001463500000000, -0.0000172000000000 ] - [ 0.0000251100000000, -0.0000510700000000, 0.0000173900000000 ] - [ 0.0000532900000000, -0.0000905500000000, -0.0000164100000000 ] - [ -0.0002683400000000, 0.0008002200000000, 0.0000346600000000 ] - [ 0.0000868300000000, -0.0000233400000000, -0.0000049100000000 ] - [ -0.0009556900000000, -0.0008158400000000, 0.0001013600000000 ] - [ 0.0001478300000000, 0.0000807900000000, -0.0000042000000000 ] - [ -0.0000936500000000, 0.0000943800000000, -0.0000254100000000 ] - [ -0.0000129200000000, 0.0000865000000000, -0.0000281100000000 ] - [ -0.0000505800000000, -0.0005414900000000, -0.0000298000000000 ] - [ -0.0000420700000000, -0.0000265300000000, -0.0000008000000000 ] - [ -0.0002477100000000, -0.0030341000000000, 0.0014321800000000 ] - [ 0.0000317400000000, 0.0000291300000000, -0.0000895100000000 ] - [ 0.0003446700000000, -0.0031337600000000, 0.0014328500000000 ] - [ 0.0000546500000000, -0.0001179700000000, -0.0000896300000000 ] - [ -0.0000584600000000, -0.0000126000000000, -0.0000163700000000 ] - [ -0.0001143000000000, -0.0000128900000000, -0.0000163400000000 ] - [ 0.0000041600000000, -0.0000763600000000, 0.0000019700000000 ] - [ -0.0000525700000000, -0.0000681400000000, -0.0000302900000000 ] - [ 0.0001043900000000, -0.0003855300000000, 0.0000614500000000 ] - [ -0.0000482300000000, 0.0001486900000000, -0.0000263000000000 ] - [ -0.0000434800000000, -0.0010605800000000, 0.0000539300000000 ] - [ 0.0000896100000000, 0.0001449100000000, -0.0000262900000000 ] - [ 0.0001663900000000, 0.0000934300000000, -0.0000622800000000 ] - [ -0.0000752700000000, 0.0001516500000000, -0.0000938600000000 ] - [ -0.0001153900000000, 0.0003429800000000, 0.0002049000000000 ] - [ 0.0000907300000000, -0.0001592800000000, -0.0001557800000000 ] - [ -0.0007662900000000, 0.0002818700000000, 0.0002817400000000 ] - [ -0.0000737400000000, -0.0000479400000000, -0.0001930400000000 ] - [ -0.0014441000000000, -0.0002680100000000, 0.0026780400000000 ] - [ -0.0000020100000000, 0.0001770900000000, -0.0003643100000000 ] - [ 0.0013607700000000, 0.0000196800000000, 0.0028098200000000 ] - [ -0.0001200300000000, 0.0003865600000000, -0.0003628600000000 ] - [ 0.0001197700000000, 0.0000165200000000, 0.0004636300000000 ] - [ 0.0001206300000000, 0.0000220600000000, -0.0002254000000000 ] - [ 0.0000514900000000, 0.0000950400000000, 0.0000025700000000 ] - [ 0.0000220700000000, 0.0000488400000000, 0.0000124000000000 ] - [ -0.0000019400000000, 0.0004870900000000, 0.0000085500000000 ] - [ 0.0000382400000000, -0.0001067900000000, -0.0000393200000000 ] - [ -0.0002463900000000, 0.0006288400000000, -0.0000342000000000 ] - [ -0.0000723800000000, -0.0000668100000000, -0.0000426200000000 ] - [ 0.0008641600000000, -0.0009313400000000, 0.0000265500000000 ] - [ -0.0001448300000000, 0.0000510700000000, -0.0000677700000000 ] - [ -0.0009444300000000, -0.0007791700000000, 0.0000242800000000 ] - [ 0.0000625300000000, 0.0001995600000000, -0.0000675500000000 ] - [ 0.0000842700000000, 0.0000050700000000, 0.0000448200000000 ] - [ 0.0000839200000000, -0.0000059600000000, -0.0000317500000000 ] - [ 0.0023717000000000, -0.0007194300000000, 0.0020342400000000 ] - [ 0.0000868700000000, 0.0000566700000000, -0.0002679500000000 ] - [ -0.0022954500000000, -0.0009597600000000, 0.0020470500000000 ] - [ 0.0000356700000000, -0.0001540000000000, -0.0002671100000000 ] - [ -0.0002853300000000, -0.0000081900000000, -0.0000665500000000 ] - [ 0.0000451900000000, -0.0000079800000000, -0.0000658400000000 ] - [ -0.0000851800000000, -0.0001382100000000, 0.0002470100000000 ] - [ -0.0000604200000000, -0.0001065700000000, -0.0001510500000000 ] - [ 0.0000726700000000, -0.0005027200000000, 0.0000762700000000 ] - [ -0.0000708300000000, 0.0001985200000000, -0.0001198100000000 ] - [ 0.0008142400000000, -0.0002178800000000, 0.0001000100000000 ] - [ 0.0000379900000000, 0.0000221300000000, -0.0001349000000000 ] - [ 0.0000883000000000, 0.0006360700000000, 0.0000100700000000 ] - [ 0.0000473000000000, 0.0000394500000000, -0.0000392400000000 ] - [ 0.0000587900000000, -0.0000985800000000, 0.0000122200000000 ] - [ 0.0000291300000000, -0.0000525600000000, 0.0000027000000000 ] - [ 0.0000776300000000, 0.0006291400000000, -0.0000347200000000 ] - [ -0.0000967400000000, -0.0000644100000000, -0.0000425600000000 ] - [ -0.0001867700000000, -0.0005308500000000, 0.0000608000000000 ] - [ -0.0000335200000000, 0.0000022900000000, -0.0000262700000000 ] - [ -0.0000893100000000, 0.0000701600000000, 0.0000019800000000 ] - [ -0.0000354000000000, 0.0000780600000000, -0.0000300200000000 ] - [ 0.0002151200000000, -0.0010623500000000, 0.0000514400000000 ] - [ 0.0000818100000000, 0.0001417900000000, -0.0000265100000000 ] - [ 0.0002372300000000, 0.0005527100000000, 0.0002051400000000 ] - [ 0.0000316200000000, 0.0000519400000000, -0.0001560200000000 ] - [ 0.0001963400000000, -0.0000600200000000, -0.0000935900000000 ] - [ -0.0000443900000000, -0.0001182800000000, -0.0000616600000000 ] - [ 0.0005264400000000, 0.0002818700000000, 0.0002812000000000 ] - [ -0.0001685100000000, -0.0000483000000000, -0.0001929000000000 ] - [ -0.0001957300000000, -0.0007152100000000, 0.0000774500000000 ] - [ -0.0000517100000000, -0.0000135800000000, -0.0001199800000000 ] - [ -0.0000362100000000, 0.0000717100000000, 0.0002465900000000 ] - [ -0.0000618400000000, 0.0001043000000000, -0.0001511800000000 ] - [ -0.0005708600000000, -0.0002170000000000, 0.0000994500000000 ] - [ 0.0002040700000000, 0.0000223900000000, -0.0001343000000000 ] - [ -0.0000099400000000, 0.0073926400000000, -0.0159999200000000 ] - [ -0.0000047900000000, -0.0000182000000000, 0.0003424200000000 ] - [ 0.0012639500000000, -0.0006925700000000, 0.0006866400000000 ] - [ -0.0002010400000000, 0.0000048400000000, 0.0004578200000000 ] - [ -0.0012495500000000, -0.0006779400000000, 0.0006853200000000 ] - [ 0.0002064700000000, 0.0000140200000000, 0.0004584100000000 ] - [ 0.0000391300000000, 0.0000627000000000, -0.0003063600000000 ] - [ -0.0000062300000000, -0.0000135800000000, 0.0001944200000000 ] - [ -0.0004497800000000, 0.0002216600000000, -0.0004996500000000 ] - [ 0.0000426800000000, -0.0000054800000000, 0.0002340100000000 ] - [ -0.0001056800000000, 0.0000414500000000, 0.0001278200000000 ] - [ -0.0000150100000000, 0.0000230500000000, 0.0001272500000000 ] - [ -0.0000362100000000, -0.0000700100000000, -0.0000594600000000 ] - [ 0.0000045200000000, 0.0000227800000000, 0.0001727800000000 ] - [ 0.0001781100000000, -0.0000172900000000, 0.0000122200000000 ] - [ -0.0000647300000000, -0.0000110300000000, 0.0001930900000000 ] - [ 0.0001030100000000, -0.0000695700000000, -0.0004742600000000 ] - [ -0.0000190300000000, 0.0000199900000000, 0.0002248200000000 ] - [ 0.0006635400000000, -0.0001217600000000, 0.0013736200000000 ] - [ -0.0006619900000000, -0.0001217800000000, 0.0013862900000000 ] - [ -0.0004951200000000, 0.0001751400000000, -0.0005024100000000 ] - [ 0.0000403600000000, -0.0000021200000000, 0.0002340900000000 ] - [ 0.0004908600000000, 0.0001676200000000, -0.0004996400000000 ] - [ -0.0000454000000000, -0.0000107600000000, 0.0002337100000000 ] - [ 0.0000267100000000, -0.0000701000000000, -0.0000585200000000 ] - [ -0.0000136600000000, 0.0000229400000000, 0.0001725700000000 ] - [ -0.0000985900000000, -0.0000778200000000, -0.0004742800000000 ] - [ 0.0000234500000000, 0.0000117400000000, 0.0002246000000000 ] - [ -0.0001721700000000, -0.0000088200000000, 0.0000108300000000 ] - [ 0.0000694600000000, -0.0000027000000000, 0.0001931000000000 ] - [ -0.0000295300000000, 0.0000622700000000, -0.0003055000000000 ] - [ 0.0000159000000000, -0.0000136600000000, 0.0001942900000000 ] - [ 0.0000097800000000, 0.0000312200000000, 0.0001276800000000 ] - [ 0.0001007300000000, 0.0000498200000000, 0.0001270900000000 ] - [ 0.0004451800000000, 0.0002128300000000, -0.0005022800000000 ] - [ -0.0000470600000000, -0.0000135800000000, 0.0002339500000000 ]