element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_def_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0495301', '3.6759176', '0.50600817', '0.90363734', '0.17688175', '0.25203044', '0.041032101', '0.95060742', '0.36070685'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.74399183 0. 0.25 ] [0.47451393 0.60063476 0.27751651] [0.57659139 0.83350804 0.28411546]] spacegroup = 167 cell = [[8.0495, 0, 0], [-4.02475, 6.9710714877628, 0], [0, 0, 29.5894]] ========================================= Step Time Energy fmax BFGS: 0 09:26:41 -675.695572 11.227533 BFGS: 1 09:26:41 -671.690058 9.609563 BFGS: 2 09:26:41 -681.705063 3.042479 BFGS: 3 09:26:42 -684.111179 2.000303 BFGS: 4 09:26:42 -684.951785 0.951511 BFGS: 5 09:26:42 -685.399938 0.918908 BFGS: 6 09:26:42 -685.848775 0.599808 BFGS: 7 09:26:42 -686.085000 0.598845 BFGS: 8 09:26:42 -686.308315 0.462967 BFGS: 9 09:26:42 -686.594939 0.582458 BFGS: 10 09:26:42 -686.651138 0.468360 BFGS: 11 09:26:42 -686.672489 0.404642 BFGS: 12 09:26:42 -686.686282 0.377250 BFGS: 13 09:26:42 -686.731383 0.327709 BFGS: 14 09:26:43 -686.771219 0.281314 BFGS: 15 09:26:43 -686.809799 0.262735 BFGS: 16 09:26:43 -686.849945 0.261201 BFGS: 17 09:26:43 -686.883467 0.299949 BFGS: 18 09:26:43 -686.920634 0.327344 BFGS: 19 09:26:43 -686.957551 0.342992 BFGS: 20 09:26:43 -686.994679 0.351832 BFGS: 21 09:26:44 -687.031775 0.353271 BFGS: 22 09:26:45 -687.068931 0.348681 BFGS: 23 09:26:45 -687.106161 0.338219 BFGS: 24 09:26:46 -687.143580 0.329752 BFGS: 25 09:26:46 -687.181156 0.347180 BFGS: 26 09:26:47 -687.218790 0.361949 BFGS: 27 09:26:47 -687.256304 0.373568 BFGS: 28 09:26:48 -687.293547 0.381783 BFGS: 29 09:26:48 -687.330402 0.386513 BFGS: 30 09:26:49 -687.366816 0.387806 BFGS: 31 09:26:49 -687.402778 0.385782 BFGS: 32 09:26:49 -687.438311 0.380587 BFGS: 33 09:26:50 -687.473444 0.372369 BFGS: 34 09:26:51 -687.508203 0.361259 BFGS: 35 09:26:51 -687.542593 0.346364 BFGS: 36 09:26:51 -687.576610 0.328949 BFGS: 37 09:26:52 -687.612066 0.292504 BFGS: 38 09:26:52 -687.645178 0.264472 BFGS: 39 09:26:53 -687.676841 0.233639 BFGS: 40 09:26:53 -687.706883 0.199888 BFGS: 41 09:26:54 -687.734574 0.163983 BFGS: 42 09:26:55 -687.759463 0.147514 BFGS: 43 09:26:55 -687.780737 0.133638 BFGS: 44 09:26:55 -687.797922 0.133351 BFGS: 45 09:26:56 -687.810707 0.120730 BFGS: 46 09:26:56 -687.819766 0.123927 BFGS: 47 09:26:56 -687.826645 0.112237 BFGS: 48 09:26:57 -687.832310 0.126653 BFGS: 49 09:26:57 -687.837229 0.109114 BFGS: 50 09:26:58 -687.841201 0.124468 BFGS: 51 09:26:59 -687.844595 0.144311 BFGS: 52 09:26:59 -687.846581 0.152085 BFGS: 53 09:27:00 -687.847846 0.173766 BFGS: 54 09:27:00 -687.848450 0.173939 BFGS: 55 09:27:01 -687.849530 0.177489 BFGS: 56 09:27:01 -687.850260 0.179409 BFGS: 57 09:27:03 -687.851983 0.183309 BFGS: 58 09:27:03 -687.854603 0.185996 BFGS: 59 09:27:04 -687.859504 0.185725 BFGS: 60 09:27:04 -687.864421 0.180528 BFGS: 61 09:27:05 -687.868755 0.173828 BFGS: 62 09:27:05 -687.872666 0.166378 BFGS: 63 09:27:06 -687.876103 0.166419 BFGS: 64 09:27:06 -687.878983 0.165837 BFGS: 65 09:27:07 -687.881897 0.164192 BFGS: 66 09:27:07 -687.883510 0.161535 BFGS: 67 09:27:08 -687.884427 0.158642 BFGS: 68 09:27:08 -687.884718 0.155449 BFGS: 69 09:27:09 -687.884726 0.153648 BFGS: 70 09:27:09 -687.884601 0.152892 BFGS: 71 09:27:10 -687.884592 0.153029 BFGS: 72 09:27:10 -687.884597 0.154413 BFGS: 73 09:27:11 -687.884692 0.155940 BFGS: 74 09:27:11 -687.885166 0.160167 BFGS: 75 09:27:11 -687.886266 0.165950 BFGS: 76 09:27:12 -687.888148 0.171634 BFGS: 77 09:27:12 -687.890968 0.176888 BFGS: 78 09:27:12 -687.894758 0.181572 BFGS: 79 09:27:13 -687.899486 0.185642 BFGS: 80 09:27:13 -687.905099 0.189112 BFGS: 81 09:27:14 -687.911537 0.192015 BFGS: 82 09:27:14 -687.918740 0.194380 BFGS: 83 09:27:14 -687.926654 0.196250 BFGS: 84 09:27:14 -687.935226 0.197652 BFGS: 85 09:27:14 -687.944409 0.198612 BFGS: 86 09:27:14 -687.954158 0.199154 BFGS: 87 09:27:15 -687.964432 0.199298 BFGS: 88 09:27:15 -687.975190 0.199059 BFGS: 89 09:27:16 -687.986392 0.198455 BFGS: 90 09:27:16 -687.997999 0.197499 BFGS: 91 09:27:16 -688.009971 0.196204 BFGS: 92 09:27:16 -688.022269 0.194580 BFGS: 93 09:27:16 -688.034852 0.192641 BFGS: 94 09:27:17 -688.047679 0.190395 BFGS: 95 09:27:17 -688.060709 0.187854 BFGS: 96 09:27:17 -688.073902 0.185028 BFGS: 97 09:27:18 -688.087215 0.181925 BFGS: 98 09:27:18 -688.100606 0.178556 BFGS: 99 09:27:19 -688.114033 0.174929 BFGS: 100 09:27:19 -688.127455 0.171053 BFGS: 101 09:27:20 -688.140831 0.166936 BFGS: 102 09:27:20 -688.154120 0.163257 BFGS: 103 09:27:21 -688.167281 0.159870 BFGS: 104 09:27:21 -688.180214 0.156181 BFGS: 105 09:27:22 -688.192773 0.152245 BFGS: 106 09:27:22 -688.204943 0.148080 BFGS: 107 09:27:23 -688.216706 0.143698 BFGS: 108 09:27:23 -688.228050 0.139112 BFGS: 109 09:27:24 -688.238961 0.134332 BFGS: 110 09:27:24 -688.249426 0.129368 BFGS: 111 09:27:25 -688.259432 0.124229 BFGS: 112 09:27:25 -688.268970 0.118924 BFGS: 113 09:27:26 -688.278027 0.113460 BFGS: 114 09:27:26 -688.286593 0.107843 BFGS: 115 09:27:27 -688.294659 0.102079 BFGS: 116 09:27:27 -688.302216 0.096173 BFGS: 117 09:27:27 -688.309254 0.090129 BFGS: 118 09:27:28 -688.315764 0.083949 BFGS: 119 09:27:28 -688.321739 0.077636 BFGS: 120 09:27:29 -688.327170 0.071191 BFGS: 121 09:27:29 -688.332049 0.064611 BFGS: 122 09:27:30 -688.336368 0.057895 BFGS: 123 09:27:30 -688.340118 0.051036 BFGS: 124 09:27:30 -688.343292 0.044024 BFGS: 125 09:27:31 -688.345881 0.036843 BFGS: 126 09:27:31 -688.347874 0.029466 BFGS: 127 09:27:32 -688.349263 0.021838 BFGS: 128 09:27:32 -688.350032 0.013844 BFGS: 129 09:27:32 -688.350189 0.006707 BFGS: 130 09:27:33 -688.350198 0.006046 BFGS: 131 09:27:33 -688.350246 0.000714 BFGS: 132 09:27:33 -688.350243 0.000177 BFGS: 133 09:27:34 -688.350239 0.000159 BFGS: 134 09:27:34 -688.350238 0.000076 BFGS: 135 09:27:35 -688.350238 0.000005 BFGS: 136 09:27:35 -688.350238 0.000000 BFGS: 137 09:27:36 -688.350238 0.000000 BFGS: 138 09:27:36 -688.350238 0.000000 Minimization converged after 138 steps. Maximum force component: 6.754512172812325e-09 eV/Angstrom Maximum stress component: 7.003465414073559e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[5.00000000e-01 1.47667314e-32 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 9.84034081e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.72535403e-31 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [7.51175786e-01 2.95334627e-32 2.50000000e-01] [4.03155715e-16 7.51175786e-01 2.50000000e-01] [2.48824214e-01 2.48824214e-01 2.50000000e-01] [4.17842453e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 8.45091195e-02 5.83333333e-01] [9.15490881e-01 5.82157547e-01 5.83333333e-01] [8.45091195e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.17842453e-01 9.16666667e-01] [5.82157547e-01 9.15490881e-01 9.16666667e-01] [2.48824214e-01 0.00000000e+00 7.50000000e-01] [2.44773112e-16 2.48824214e-01 7.50000000e-01] [7.51175786e-01 7.51175786e-01 7.50000000e-01] [9.15490881e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.82157547e-01 8.33333333e-02] [4.17842453e-01 8.45091195e-02 8.33333333e-02] [5.82157547e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.15490881e-01 4.16666667e-01] [8.45091195e-02 4.17842453e-01 4.16666667e-01] [4.78580377e-01 6.00083011e-01 2.79831795e-01] [3.99916989e-01 8.78497366e-01 2.79831795e-01] [1.21502634e-01 5.21419623e-01 2.79831795e-01] [6.00083011e-01 4.78580377e-01 2.20168205e-01] [8.78497366e-01 3.99916989e-01 2.20168205e-01] [5.21419623e-01 1.21502634e-01 2.20168205e-01] [1.45247044e-01 9.33416345e-01 6.13165128e-01] [6.65836553e-02 2.11830699e-01 6.13165128e-01] [7.88169301e-01 8.54752956e-01 6.13165128e-01] [2.66749678e-01 8.11913710e-01 5.53501538e-01] [5.45164032e-01 7.33250322e-01 5.53501538e-01] [1.88086290e-01 4.54835968e-01 5.53501538e-01] [8.11913710e-01 2.66749678e-01 9.46498462e-01] [7.33250322e-01 5.45164032e-01 9.46498462e-01] [4.54835968e-01 1.88086290e-01 9.46498462e-01] [9.33416345e-01 1.45247044e-01 8.86834872e-01] [2.11830699e-01 6.65836553e-02 8.86834872e-01] [8.54752956e-01 7.88169301e-01 8.86834872e-01] [5.21419623e-01 3.99916989e-01 7.20168205e-01] [6.00083011e-01 1.21502634e-01 7.20168205e-01] [8.78497366e-01 4.78580377e-01 7.20168205e-01] [3.99916989e-01 5.21419623e-01 7.79831795e-01] [1.21502634e-01 6.00083011e-01 7.79831795e-01] [4.78580377e-01 8.78497366e-01 7.79831795e-01] [1.88086290e-01 7.33250322e-01 5.35015382e-02] [2.66749678e-01 4.54835968e-01 5.35015382e-02] [5.45164032e-01 8.11913710e-01 5.35015382e-02] [6.65836553e-02 8.54752956e-01 1.13165128e-01] [7.88169301e-01 9.33416345e-01 1.13165128e-01] [1.45247044e-01 2.11830699e-01 1.13165128e-01] [8.54752956e-01 6.65836553e-02 3.86834872e-01] [9.33416345e-01 7.88169301e-01 3.86834872e-01] [2.11830699e-01 1.45247044e-01 3.86834872e-01] [7.33250322e-01 1.88086290e-01 4.46498462e-01] [4.54835968e-01 2.66749678e-01 4.46498462e-01] [8.11913710e-01 5.45164032e-01 4.46498462e-01] [5.85886093e-01 8.39421326e-01 2.84671865e-01] [1.60578674e-01 7.46464767e-01 2.84671865e-01] [2.53535233e-01 4.14113907e-01 2.84671865e-01] [8.39421326e-01 5.85886093e-01 2.15328135e-01] [7.46464767e-01 1.60578674e-01 2.15328135e-01] [4.14113907e-01 2.53535233e-01 2.15328135e-01] [2.52552760e-01 1.72754659e-01 6.18005198e-01] [8.27245341e-01 7.97981008e-02 6.18005198e-01] [9.20201899e-01 7.47447240e-01 6.18005198e-01] [5.06087992e-01 9.19219427e-01 5.48661469e-01] [4.13131434e-01 4.93912008e-01 5.48661469e-01] [8.07805735e-02 5.86868566e-01 5.48661469e-01] [9.19219427e-01 5.06087992e-01 9.51338531e-01] [4.93912008e-01 4.13131434e-01 9.51338531e-01] [5.86868566e-01 8.07805735e-02 9.51338531e-01] [1.72754659e-01 2.52552760e-01 8.81994802e-01] [7.97981008e-02 8.27245341e-01 8.81994802e-01] [7.47447240e-01 9.20201899e-01 8.81994802e-01] [4.14113907e-01 1.60578674e-01 7.15328135e-01] [8.39421326e-01 2.53535233e-01 7.15328135e-01] [7.46464767e-01 5.85886093e-01 7.15328135e-01] [1.60578674e-01 4.14113907e-01 7.84671865e-01] [2.53535233e-01 8.39421326e-01 7.84671865e-01] [5.85886093e-01 7.46464767e-01 7.84671865e-01] [8.07805735e-02 4.93912008e-01 4.86614687e-02] [5.06087992e-01 5.86868566e-01 4.86614687e-02] [4.13131434e-01 9.19219427e-01 4.86614687e-02] [8.27245341e-01 7.47447240e-01 1.18005198e-01] [9.20201899e-01 1.72754659e-01 1.18005198e-01] [2.52552760e-01 7.97981008e-02 1.18005198e-01] [7.47447240e-01 8.27245341e-01 3.81994802e-01] [1.72754659e-01 9.20201899e-01 3.81994802e-01] [7.97981008e-02 2.52552760e-01 3.81994802e-01] [4.93912008e-01 8.07805735e-02 4.51338531e-01] [5.86868566e-01 5.06087992e-01 4.51338531e-01] [9.19219427e-01 4.13131434e-01 4.51338531e-01]] cellpar = Cell([[7.710729021478179, 1.0321480005769156e-16, -6.586255471050671e-16], [-3.855364510739088, 6.677687214298008, -8.464437603564765e-16], [-3.180177028749184e-15, -4.689239277450431e-15, 30.062255475833922]]) forces = [[-6.92075256e-28 1.19870951e-27 -6.74558238e-28] [ 3.11433865e-27 -5.99354753e-28 3.37279119e-28] [ 1.29764110e-27 3.85641736e-43 -2.36095383e-27] [-1.55716933e-27 -2.99677376e-28 2.52959339e-28] [-8.65094069e-28 -1.19870951e-27 2.69823295e-27] [-1.98971636e-27 -1.04887082e-27 6.74558238e-28] [ 1.38415051e-27 -3.23438508e-43 2.19231427e-27] [-9.08348773e-28 1.72314491e-27 -1.68639560e-28] [-1.98971636e-27 1.19870951e-27 1.93935494e-27] [-3.11433865e-27 -1.79806426e-27 -1.85503516e-27] [ 1.73018814e-27 4.70347115e-43 -2.86687251e-27] [ 1.03811288e-27 -5.99354753e-28 1.09615714e-27] [-6.92075256e-28 1.19870951e-27 -6.74558238e-28] [ 3.11433865e-27 -5.99354753e-28 6.74558238e-28] [ 1.38415051e-27 3.34189499e-43 -2.02367472e-27] [-1.38415051e-27 -1.23748537e-43 6.74558238e-28] [-6.92075256e-28 -1.19870951e-27 2.69823295e-27] [-2.07622577e-27 -1.19870951e-27 6.74558238e-28] [-5.21265316e-10 -6.99631850e-27 4.42718389e-26] [ 2.60632658e-10 -4.51429006e-10 5.75590766e-26] [ 2.60632658e-10 4.51429006e-10 -1.01662276e-25] [-5.21265316e-10 -6.97758866e-27 4.44193985e-26] [ 2.60632658e-10 -4.51429006e-10 5.74325969e-26] [ 2.60632658e-10 4.51429006e-10 -1.01725516e-25] [-5.21265316e-10 -7.01504834e-27 4.46091181e-26] [ 2.60632658e-10 -4.51429006e-10 5.75590766e-26] [ 2.60632658e-10 4.51429006e-10 -1.01662276e-25] [ 5.21265316e-10 6.96822375e-27 -4.42085991e-26] [-2.60632658e-10 4.51429006e-10 -5.79385156e-26] [-2.60632658e-10 -4.51429006e-10 1.01809836e-25] [ 5.21265316e-10 6.95885883e-27 -4.46091181e-26] [-2.60632658e-10 4.51429006e-10 -5.72217975e-26] [-2.60632658e-10 -4.51429006e-10 1.01029878e-25] [ 5.21265316e-10 6.96822375e-27 -4.41031994e-26] [-2.60632658e-10 4.51429006e-10 -5.77277162e-26] [-2.60632658e-10 -4.51429006e-10 1.01662276e-25] [-5.91350000e-10 -1.99010007e-10 -8.07353112e-11] [ 4.68022721e-10 -4.12619119e-10 -8.07353112e-11] [ 1.23327278e-10 6.11629126e-10 -8.07353112e-11] [ 1.23327278e-10 -6.11629126e-10 8.07353112e-11] [-5.91350000e-10 1.99010007e-10 8.07353112e-11] [ 4.68022721e-10 4.12619119e-10 8.07353112e-11] [-5.91350000e-10 -1.99010007e-10 -8.07353112e-11] [ 4.68022721e-10 -4.12619119e-10 -8.07353112e-11] [ 1.23327278e-10 6.11629126e-10 -8.07353112e-11] [ 1.23327278e-10 -6.11629126e-10 8.07353112e-11] [-5.91350000e-10 1.99010007e-10 8.07353112e-11] [ 4.68022721e-10 4.12619119e-10 8.07353112e-11] [-5.91350000e-10 -1.99010007e-10 -8.07353112e-11] [ 4.68022721e-10 -4.12619119e-10 -8.07353112e-11] [ 1.23327278e-10 6.11629126e-10 -8.07353112e-11] [ 1.23327278e-10 -6.11629126e-10 8.07353112e-11] [-5.91350000e-10 1.99010007e-10 8.07353112e-11] [ 4.68022721e-10 4.12619119e-10 8.07353112e-11] [ 5.91350000e-10 1.99010007e-10 8.07353112e-11] [-4.68022721e-10 4.12619119e-10 8.07353112e-11] [-1.23327278e-10 -6.11629126e-10 8.07353112e-11] [-1.23327278e-10 6.11629126e-10 -8.07353112e-11] [ 5.91350000e-10 -1.99010007e-10 -8.07353112e-11] [-4.68022721e-10 -4.12619119e-10 -8.07353112e-11] [ 5.91350000e-10 1.99010007e-10 8.07353112e-11] [-4.68022721e-10 4.12619119e-10 8.07353112e-11] [-1.23327278e-10 -6.11629126e-10 8.07353112e-11] [-1.23327278e-10 6.11629126e-10 -8.07353112e-11] [ 5.91350000e-10 -1.99010007e-10 -8.07353112e-11] [-4.68022721e-10 -4.12619119e-10 -8.07353112e-11] [ 5.91350000e-10 1.99010007e-10 8.07353112e-11] [-4.68022721e-10 4.12619119e-10 8.07353112e-11] [-1.23327278e-10 -6.11629126e-10 8.07353112e-11] [-1.23327278e-10 6.11629126e-10 -8.07353112e-11] [ 5.91350000e-10 -1.99010007e-10 -8.07353112e-11] [-4.68022721e-10 -4.12619119e-10 -8.07353112e-11] [-3.76460653e-09 -5.62594225e-09 3.18697355e-09] [ 6.75451217e-09 -4.47273760e-10 3.18697355e-09] [-2.98990565e-09 6.07321601e-09 3.18697355e-09] [-2.98990565e-09 -6.07321601e-09 -3.18697355e-09] [-3.76460653e-09 5.62594225e-09 -3.18697355e-09] [ 6.75451217e-09 4.47273760e-10 -3.18697355e-09] [-3.76460653e-09 -5.62594225e-09 3.18697355e-09] [ 6.75451217e-09 -4.47273760e-10 3.18697355e-09] [-2.98990565e-09 6.07321601e-09 3.18697355e-09] [-2.98990565e-09 -6.07321601e-09 -3.18697355e-09] [-3.76460653e-09 5.62594225e-09 -3.18697355e-09] [ 6.75451217e-09 4.47273760e-10 -3.18697355e-09] [-3.76460653e-09 -5.62594225e-09 3.18697355e-09] [ 6.75451217e-09 -4.47273760e-10 3.18697355e-09] [-2.98990565e-09 6.07321601e-09 3.18697355e-09] [-2.98990565e-09 -6.07321601e-09 -3.18697355e-09] [-3.76460653e-09 5.62594225e-09 -3.18697355e-09] [ 6.75451217e-09 4.47273760e-10 -3.18697355e-09] [ 3.76460653e-09 5.62594225e-09 -3.18697355e-09] [-6.75451217e-09 4.47273760e-10 -3.18697355e-09] [ 2.98990565e-09 -6.07321601e-09 -3.18697355e-09] [ 2.98990565e-09 6.07321601e-09 3.18697355e-09] [ 3.76460653e-09 -5.62594225e-09 3.18697355e-09] [-6.75451217e-09 -4.47273760e-10 3.18697355e-09] [ 3.76460653e-09 5.62594225e-09 -3.18697355e-09] [-6.75451217e-09 4.47273760e-10 -3.18697355e-09] [ 2.98990565e-09 -6.07321601e-09 -3.18697355e-09] [ 2.98990565e-09 6.07321601e-09 3.18697355e-09] [ 3.76460653e-09 -5.62594225e-09 3.18697355e-09] [-6.75451217e-09 -4.47273760e-10 3.18697355e-09] [ 3.76460653e-09 5.62594225e-09 -3.18697355e-09] [-6.75451217e-09 4.47273760e-10 -3.18697355e-09] [ 2.98990565e-09 -6.07321601e-09 -3.18697355e-09] [ 2.98990565e-09 6.07321601e-09 3.18697355e-09] [ 3.76460653e-09 -5.62594225e-09 3.18697355e-09] [-6.75451217e-09 -4.47273760e-10 3.18697355e-09]] stress = [ 7.00346541e-11 7.00346541e-11 -4.70400909e-11 -2.52049323e-26 5.16227285e-26 -1.05060290e-25] energy per atom = -6.277606694085292 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0