element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 15:21:39 -594.358635 1.168236 BFGS: 1 15:21:41 -595.018184 0.967875 BFGS: 2 15:21:42 -596.645646 0.981478 BFGS: 3 15:21:45 -598.115850 0.957981 BFGS: 4 15:21:47 -599.471113 0.873420 BFGS: 5 15:21:48 -600.690449 0.768619 BFGS: 6 15:21:50 -601.744924 0.899196 BFGS: 7 15:21:52 -602.638681 0.959105 BFGS: 8 15:21:54 -603.483509 0.888811 BFGS: 9 15:21:57 -604.420887 0.606195 BFGS: 10 15:22:00 -605.237068 0.444706 BFGS: 11 15:22:03 -605.357372 0.417329 BFGS: 12 15:22:06 -605.368118 0.412183 BFGS: 13 15:22:08 -605.400467 0.399975 BFGS: 14 15:22:10 -605.442969 0.388405 BFGS: 15 15:22:14 -605.487600 0.379322 BFGS: 16 15:22:16 -605.534507 0.371377 BFGS: 17 15:22:19 -605.582815 0.363935 BFGS: 18 15:22:21 -605.631718 0.356644 BFGS: 19 15:22:23 -605.680602 0.349290 BFGS: 20 15:22:25 -605.729042 0.341750 BFGS: 21 15:22:27 -605.776765 0.333950 BFGS: 22 15:22:29 -605.823610 0.325858 BFGS: 23 15:22:32 -605.869491 0.317462 BFGS: 24 15:22:34 -605.914362 0.308763 BFGS: 25 15:22:38 -605.958200 0.299771 BFGS: 26 15:22:40 -606.000991 0.290499 BFGS: 27 15:22:44 -606.042722 0.280959 BFGS: 28 15:22:47 -606.083378 0.271166 BFGS: 29 15:22:49 -606.122936 0.261133 BFGS: 30 15:22:50 -606.161368 0.250871 BFGS: 31 15:22:52 -606.198640 0.240393 BFGS: 32 15:22:53 -606.234713 0.229706 BFGS: 33 15:22:54 -606.269541 0.218821 BFGS: 34 15:22:56 -606.303075 0.207745 BFGS: 35 15:22:59 -606.335261 0.196484 BFGS: 36 15:23:01 -606.366041 0.185045 BFGS: 37 15:23:04 -606.395354 0.173432 BFGS: 38 15:23:06 -606.423139 0.161649 BFGS: 39 15:23:08 -606.449330 0.149700 BFGS: 40 15:23:10 -606.473858 0.137587 BFGS: 41 15:23:12 -606.496655 0.125312 BFGS: 42 15:23:14 -606.517649 0.112876 BFGS: 43 15:23:15 -606.536765 0.100277 BFGS: 44 15:23:17 -606.553928 0.087515 BFGS: 45 15:23:19 -606.569057 0.074585 BFGS: 46 15:23:21 -606.582068 0.061480 BFGS: 47 15:23:23 -606.592869 0.048191 BFGS: 48 15:23:24 -606.601358 0.034767 BFGS: 49 15:23:25 -606.607416 0.025170 BFGS: 50 15:23:27 -606.610887 0.014725 BFGS: 51 15:23:27 -606.611667 0.007036 BFGS: 52 15:23:29 -606.611752 0.005574 BFGS: 53 15:23:29 -606.611954 0.000835 BFGS: 54 15:23:31 -606.611959 0.000155 BFGS: 55 15:23:33 -606.611959 0.000011 BFGS: 56 15:23:34 -606.611959 0.000005 BFGS: 57 15:23:35 -606.611959 0.000002 BFGS: 58 15:23:35 -606.611959 0.000000 BFGS: 59 15:23:37 -606.611959 0.000000 BFGS: 60 15:23:38 -606.611959 0.000000 Minimization converged after 60 steps. Maximum force component: 1.3417015306849145e-09 eV/Angstrom Maximum stress component: 1.8745038495762743e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.34415402e-33 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 9.34235292e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.05215111e-01 9.05215111e-01 9.05215111e-01] [9.47848886e-02 5.94784889e-01 4.05215111e-01] [5.94784889e-01 4.05215111e-01 9.47848886e-02] [4.05215111e-01 9.47848886e-02 5.94784889e-01] [6.55215111e-01 1.55215111e-01 8.44784889e-01] [3.44784889e-01 3.44784889e-01 3.44784889e-01] [1.55215111e-01 8.44784889e-01 6.55215111e-01] [8.44784889e-01 6.55215111e-01 1.55215111e-01] [1.55215111e-01 6.55215111e-01 8.44784889e-01] [6.55215111e-01 8.44784889e-01 1.55215111e-01] [8.44784889e-01 1.55215111e-01 6.55215111e-01] [5.94784889e-01 9.47848886e-02 4.05215111e-01] [9.47848886e-02 4.05215111e-01 5.94784889e-01] [4.05215111e-01 5.94784889e-01 9.47848886e-02] [9.05215111e-01 4.05215111e-01 4.05215111e-01] [9.47848886e-02 9.47848886e-02 9.05215111e-01] [5.94784889e-01 9.05215111e-01 5.94784889e-01] [6.55215111e-01 6.55215111e-01 3.44784889e-01] [3.44784889e-01 8.44784889e-01 8.44784889e-01] [1.55215111e-01 3.44784889e-01 1.55215111e-01] [1.55215111e-01 1.55215111e-01 3.44784889e-01] [6.55215111e-01 3.44784889e-01 6.55215111e-01] [5.94784889e-01 5.94784889e-01 9.05215111e-01] [9.47848886e-02 9.05215111e-01 9.47848886e-02] [4.05215111e-01 9.05215111e-01 4.05215111e-01] [9.05215111e-01 9.47848886e-02 9.47848886e-02] [8.44784889e-01 3.44784889e-01 8.44784889e-01] [3.44784889e-01 6.55215111e-01 6.55215111e-01] [3.44784889e-01 1.55215111e-01 1.55215111e-01] [9.05215111e-01 5.94784889e-01 5.94784889e-01] [4.05215111e-01 4.05215111e-01 9.05215111e-01] [8.44784889e-01 8.44784889e-01 3.44784889e-01] [4.40604699e-01 4.40604699e-01 2.57696060e-01] [5.59395301e-01 5.93953013e-02 7.57696060e-01] [5.93953013e-02 9.40604699e-01 7.42303940e-01] [9.40604699e-01 5.59395301e-01 2.42303940e-01] [2.57696060e-01 4.40604699e-01 4.40604699e-01] [7.57696060e-01 5.59395301e-01 5.93953013e-02] [7.42303940e-01 5.93953013e-02 9.40604699e-01] [2.42303940e-01 9.40604699e-01 5.59395301e-01] [4.40604699e-01 2.57696060e-01 4.40604699e-01] [5.93953013e-02 7.57696060e-01 5.59395301e-01] [9.40604699e-01 7.42303940e-01 5.93953013e-02] [5.59395301e-01 2.42303940e-01 9.40604699e-01] [1.90604699e-01 6.90604699e-01 4.92303940e-01] [8.09395301e-01 8.09395301e-01 9.92303940e-01] [6.90604699e-01 3.09395301e-01 7.69606015e-03] [3.09395301e-01 1.90604699e-01 5.07696060e-01] [1.90604699e-01 5.07696060e-01 3.09395301e-01] [3.09395301e-01 7.69606015e-03 6.90604699e-01] [8.09395301e-01 9.92303940e-01 8.09395301e-01] [6.90604699e-01 4.92303940e-01 1.90604699e-01] [7.69606015e-03 6.90604699e-01 3.09395301e-01] [5.07696060e-01 3.09395301e-01 1.90604699e-01] [4.92303940e-01 1.90604699e-01 6.90604699e-01] [9.92303940e-01 8.09395301e-01 8.09395301e-01] [6.90604699e-01 1.90604699e-01 4.92303940e-01] [1.90604699e-01 3.09395301e-01 5.07696060e-01] [3.09395301e-01 6.90604699e-01 7.69606015e-03] [4.92303940e-01 6.90604699e-01 1.90604699e-01] [5.07696060e-01 1.90604699e-01 3.09395301e-01] [7.69606015e-03 3.09395301e-01 6.90604699e-01] [1.90604699e-01 4.92303940e-01 6.90604699e-01] [3.09395301e-01 5.07696060e-01 1.90604699e-01] [6.90604699e-01 7.69606015e-03 3.09395301e-01] [5.93953013e-02 5.59395301e-01 7.57696060e-01] [5.59395301e-01 9.40604699e-01 2.42303940e-01] [9.40604699e-01 5.93953013e-02 7.42303940e-01] [5.93953013e-02 7.42303940e-01 9.40604699e-01] [9.40604699e-01 2.42303940e-01 5.59395301e-01] [5.59395301e-01 7.57696060e-01 5.93953013e-02] [2.42303940e-01 5.59395301e-01 9.40604699e-01] [7.42303940e-01 9.40604699e-01 5.93953013e-02] [7.57696060e-01 5.93953013e-02 5.59395301e-01] [4.40604699e-01 9.40604699e-01 7.57696060e-01] [5.59395301e-01 5.59395301e-01 2.57696060e-01] [5.93953013e-02 4.40604699e-01 2.42303940e-01] [2.57696060e-01 9.40604699e-01 9.40604699e-01] [7.42303940e-01 5.59395301e-01 4.40604699e-01] [2.42303940e-01 4.40604699e-01 5.93953013e-02] [4.40604699e-01 7.57696060e-01 9.40604699e-01] [5.93953013e-02 2.57696060e-01 5.93953013e-02] [5.59395301e-01 7.42303940e-01 4.40604699e-01] [1.90604699e-01 1.90604699e-01 9.92303940e-01] [8.09395301e-01 3.09395301e-01 4.92303940e-01] [6.90604699e-01 8.09395301e-01 5.07696060e-01] [1.90604699e-01 7.69606015e-03 8.09395301e-01] [8.09395301e-01 4.92303940e-01 3.09395301e-01] [6.90604699e-01 9.92303940e-01 6.90604699e-01] [7.69606015e-03 1.90604699e-01 8.09395301e-01] [5.07696060e-01 8.09395301e-01 6.90604699e-01] [9.92303940e-01 3.09395301e-01 3.09395301e-01] [6.90604699e-01 6.90604699e-01 9.92303940e-01] [1.90604699e-01 8.09395301e-01 7.69606015e-03] [5.07696060e-01 6.90604699e-01 8.09395301e-01] [7.69606015e-03 8.09395301e-01 1.90604699e-01] [1.90604699e-01 9.92303940e-01 1.90604699e-01] [6.90604699e-01 5.07696060e-01 8.09395301e-01] [5.93953013e-02 5.93953013e-02 2.57696060e-01] [5.59395301e-01 4.40604699e-01 7.42303940e-01] [5.93953013e-02 2.42303940e-01 4.40604699e-01] [5.59395301e-01 2.57696060e-01 5.59395301e-01] [2.42303940e-01 5.93953013e-02 4.40604699e-01] [7.42303940e-01 4.40604699e-01 5.59395301e-01] [9.40604699e-01 4.40604699e-01 7.57696060e-01] [4.40604699e-01 5.59395301e-01 7.42303940e-01] [7.57696060e-01 4.40604699e-01 9.40604699e-01] [2.57696060e-01 5.59395301e-01 5.59395301e-01] [9.40604699e-01 2.57696060e-01 9.40604699e-01] [4.40604699e-01 7.42303940e-01 5.59395301e-01] [3.09395301e-01 8.09395301e-01 4.92303940e-01] [8.09395301e-01 1.90604699e-01 7.69606015e-03] [8.09395301e-01 7.69606015e-03 1.90604699e-01] [3.09395301e-01 9.92303940e-01 3.09395301e-01] [9.92303940e-01 1.90604699e-01 1.90604699e-01] [4.92303940e-01 8.09395301e-01 3.09395301e-01] [8.09395301e-01 6.90604699e-01 5.07696060e-01] [9.92303940e-01 6.90604699e-01 6.90604699e-01] [8.09395301e-01 5.07696060e-01 6.90604699e-01] [4.40604699e-01 5.93953013e-02 2.42303940e-01] [4.40604699e-01 2.42303940e-01 5.93953013e-02] [2.57696060e-01 5.93953013e-02 5.93953013e-02] [9.40604699e-01 9.40604699e-01 2.57696060e-01] [7.57696060e-01 9.40604699e-01 4.40604699e-01] [9.40604699e-01 7.57696060e-01 4.40604699e-01] [3.09395301e-01 3.09395301e-01 9.92303940e-01] [3.09395301e-01 4.92303940e-01 8.09395301e-01] [4.92303940e-01 3.09395301e-01 8.09395301e-01]] cellpar = Cell([[14.512989318644486, 7.359552216085895e-32, -5.521186820783343e-32], [1.5811196581406487e-33, 14.512989318644486, -1.3334742737849908e-17], [4.722286669278068e-32, -1.3334742737849934e-17, 14.512989318644486]]) forces = [[-1.78886405e-31 -2.38515206e-31 5.06844813e-31] [ 1.78886405e-31 2.68329607e-31 -3.57772809e-31] [-1.49072004e-31 -9.83875225e-31 4.77030412e-31] [ 3.87587210e-31 -1.19257603e-31 -5.36659214e-31] [-6.26102416e-31 -5.36659214e-31 4.17401611e-31] [ 2.98144008e-31 -1.64363394e-49 1.78886405e-31] [ 2.68329607e-31 8.94432023e-32 4.17401611e-31] [ 2.68329607e-31 5.96288015e-32 1.78886405e-31] [-7.71733124e-10 -7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 -7.71733124e-10 7.71733124e-10] [-7.71733124e-10 7.71733124e-10 7.71733124e-10] [-7.71733124e-10 -7.71733124e-10 7.71733124e-10] [ 7.71733124e-10 7.71733124e-10 7.71733124e-10] [-7.71733124e-10 7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 -7.71733124e-10 -7.71733124e-10] [-7.71733124e-10 -7.71733124e-10 7.71733124e-10] [-7.71733124e-10 7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 -7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 -7.71733124e-10 7.71733124e-10] [-7.71733124e-10 7.71733124e-10 7.71733124e-10] [-7.71733124e-10 -7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 -7.71733124e-10 7.71733124e-10] [-7.71733124e-10 -7.71733124e-10 7.71733124e-10] [ 7.71733124e-10 7.71733124e-10 7.71733124e-10] [-7.71733124e-10 7.71733124e-10 -7.71733124e-10] [-7.71733124e-10 -7.71733124e-10 7.71733124e-10] [-7.71733124e-10 7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 -7.71733124e-10 7.71733124e-10] [-7.71733124e-10 -7.71733124e-10 -7.71733124e-10] [-7.71733124e-10 7.71733124e-10 7.71733124e-10] [ 7.71733124e-10 7.71733124e-10 7.71733124e-10] [ 7.71733124e-10 -7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 -7.71733124e-10 -7.71733124e-10] [-7.71733124e-10 7.71733124e-10 7.71733124e-10] [-7.71733124e-10 -7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 7.71733124e-10 7.71733124e-10] [-1.34170153e-09 -1.34170153e-09 -2.47358822e-11] [ 1.34170153e-09 1.34170153e-09 -2.47358822e-11] [ 1.34170153e-09 -1.34170153e-09 2.47358822e-11] [-1.34170153e-09 1.34170153e-09 2.47358822e-11] [-2.47358822e-11 -1.34170153e-09 -1.34170153e-09] [-2.47358822e-11 1.34170153e-09 1.34170153e-09] [ 2.47358822e-11 1.34170153e-09 -1.34170153e-09] [ 2.47358822e-11 -1.34170153e-09 1.34170153e-09] [-1.34170153e-09 -2.47358822e-11 -1.34170153e-09] [ 1.34170153e-09 -2.47358822e-11 1.34170153e-09] [-1.34170153e-09 2.47358822e-11 1.34170153e-09] [ 1.34170153e-09 2.47358822e-11 -1.34170153e-09] [-1.34170153e-09 -1.34170153e-09 2.47358822e-11] [ 1.34170153e-09 1.34170153e-09 2.47358822e-11] [-1.34170153e-09 1.34170153e-09 -2.47358822e-11] [ 1.34170153e-09 -1.34170153e-09 -2.47358822e-11] [-1.34170153e-09 -2.47358822e-11 1.34170153e-09] [ 1.34170153e-09 -2.47358822e-11 -1.34170153e-09] [ 1.34170153e-09 2.47358822e-11 1.34170153e-09] [-1.34170153e-09 2.47358822e-11 -1.34170153e-09] [-2.47358822e-11 -1.34170153e-09 1.34170153e-09] [-2.47358822e-11 1.34170153e-09 -1.34170153e-09] [ 2.47358822e-11 -1.34170153e-09 -1.34170153e-09] [ 2.47358822e-11 1.34170153e-09 1.34170153e-09] [-1.34170153e-09 -1.34170153e-09 2.47358822e-11] [-1.34170153e-09 1.34170153e-09 -2.47358822e-11] [ 1.34170153e-09 -1.34170153e-09 -2.47358822e-11] [ 2.47358822e-11 -1.34170153e-09 -1.34170153e-09] [-2.47358822e-11 -1.34170153e-09 1.34170153e-09] [-2.47358822e-11 1.34170153e-09 -1.34170153e-09] [-1.34170153e-09 2.47358822e-11 -1.34170153e-09] [ 1.34170153e-09 -2.47358822e-11 -1.34170153e-09] [-1.34170153e-09 -2.47358822e-11 1.34170153e-09] [ 1.34170153e-09 1.34170153e-09 -2.47358822e-11] [ 1.34170153e-09 -1.34170153e-09 2.47358822e-11] [-1.34170153e-09 1.34170153e-09 2.47358822e-11] [ 1.34170153e-09 2.47358822e-11 -1.34170153e-09] [-1.34170153e-09 2.47358822e-11 1.34170153e-09] [ 1.34170153e-09 -2.47358822e-11 1.34170153e-09] [ 2.47358822e-11 1.34170153e-09 -1.34170153e-09] [ 2.47358822e-11 -1.34170153e-09 1.34170153e-09] [-2.47358822e-11 1.34170153e-09 1.34170153e-09] [-1.34170153e-09 -1.34170153e-09 -2.47358822e-11] [ 1.34170153e-09 1.34170153e-09 -2.47358822e-11] [ 1.34170153e-09 -1.34170153e-09 2.47358822e-11] [-2.47358822e-11 -1.34170153e-09 -1.34170153e-09] [ 2.47358822e-11 1.34170153e-09 -1.34170153e-09] [ 2.47358822e-11 -1.34170153e-09 1.34170153e-09] [-1.34170153e-09 -2.47358822e-11 -1.34170153e-09] [ 1.34170153e-09 -2.47358822e-11 1.34170153e-09] [ 1.34170153e-09 2.47358822e-11 -1.34170153e-09] [-1.34170153e-09 -1.34170153e-09 2.47358822e-11] [ 1.34170153e-09 1.34170153e-09 2.47358822e-11] [-1.34170153e-09 1.34170153e-09 -2.47358822e-11] [-1.34170153e-09 -2.47358822e-11 1.34170153e-09] [ 1.34170153e-09 2.47358822e-11 1.34170153e-09] [-1.34170153e-09 2.47358822e-11 -1.34170153e-09] [-2.47358822e-11 -1.34170153e-09 1.34170153e-09] [-2.47358822e-11 1.34170153e-09 -1.34170153e-09] [ 2.47358822e-11 1.34170153e-09 1.34170153e-09] [-1.34170153e-09 -1.34170153e-09 2.47358822e-11] [-1.34170153e-09 1.34170153e-09 -2.47358822e-11] [-2.47358822e-11 -1.34170153e-09 1.34170153e-09] [-2.47358822e-11 1.34170153e-09 -1.34170153e-09] [-1.34170153e-09 2.47358822e-11 -1.34170153e-09] [-1.34170153e-09 -2.47358822e-11 1.34170153e-09] [ 1.34170153e-09 1.34170153e-09 -2.47358822e-11] [ 1.34170153e-09 -1.34170153e-09 2.47358822e-11] [ 1.34170153e-09 2.47358822e-11 -1.34170153e-09] [ 1.34170153e-09 -2.47358822e-11 1.34170153e-09] [ 2.47358822e-11 1.34170153e-09 -1.34170153e-09] [ 2.47358822e-11 -1.34170153e-09 1.34170153e-09] [-1.34170153e-09 -1.34170153e-09 -2.47358822e-11] [-1.34170153e-09 1.34170153e-09 2.47358822e-11] [-2.47358822e-11 -1.34170153e-09 -1.34170153e-09] [-2.47358822e-11 1.34170153e-09 1.34170153e-09] [-1.34170153e-09 -2.47358822e-11 -1.34170153e-09] [-1.34170153e-09 2.47358822e-11 1.34170153e-09] [ 1.34170153e-09 1.34170153e-09 2.47358822e-11] [ 1.34170153e-09 -1.34170153e-09 -2.47358822e-11] [ 1.34170153e-09 -2.47358822e-11 -1.34170153e-09] [ 1.34170153e-09 2.47358822e-11 1.34170153e-09] [ 2.47358822e-11 -1.34170153e-09 -1.34170153e-09] [ 2.47358822e-11 1.34170153e-09 1.34170153e-09] [ 1.34170153e-09 -1.34170153e-09 -2.47358822e-11] [ 2.47358822e-11 -1.34170153e-09 -1.34170153e-09] [ 1.34170153e-09 -2.47358822e-11 -1.34170153e-09] [-1.34170153e-09 1.34170153e-09 2.47358822e-11] [-1.34170153e-09 2.47358822e-11 1.34170153e-09] [-2.47358822e-11 1.34170153e-09 1.34170153e-09] [-1.34170153e-09 -1.34170153e-09 -2.47358822e-11] [-2.47358822e-11 -1.34170153e-09 -1.34170153e-09] [-1.34170153e-09 -2.47358822e-11 -1.34170153e-09] [ 1.34170153e-09 1.34170153e-09 2.47358822e-11] [ 1.34170153e-09 2.47358822e-11 1.34170153e-09] [ 2.47358822e-11 1.34170153e-09 1.34170153e-09]] stress = [1.87450385e-11 1.87450385e-11 1.87450385e-11 3.83693401e-28 7.80270962e-35 1.53609547e-51] energy per atom = -4.460382051475999 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0