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 11:36:09 -675.695572 11.2275 BFGS: 1 11:36:09 -671.690058 9.6096 BFGS: 2 11:36:10 -681.705063 3.0425 BFGS: 3 11:36:10 -684.111179 2.0003 BFGS: 4 11:36:11 -684.951785 0.9515 BFGS: 5 11:36:11 -685.399938 0.9189 BFGS: 6 11:36:12 -685.848775 0.5998 BFGS: 7 11:36:12 -686.085000 0.5988 BFGS: 8 11:36:13 -686.308315 0.4630 BFGS: 9 11:36:14 -686.594939 0.5825 BFGS: 10 11:36:15 -686.651138 0.4684 BFGS: 11 11:36:16 -686.672489 0.4046 BFGS: 12 11:36:17 -686.686282 0.3772 BFGS: 13 11:36:17 -686.731383 0.3277 BFGS: 14 11:36:18 -686.771219 0.2813 BFGS: 15 11:36:20 -686.809799 0.2627 BFGS: 16 11:36:20 -686.849945 0.2612 BFGS: 17 11:36:21 -686.883467 0.2999 BFGS: 18 11:36:22 -686.920634 0.3273 BFGS: 19 11:36:23 -686.957551 0.3430 BFGS: 20 11:36:24 -686.994679 0.3518 BFGS: 21 11:36:24 -687.031775 0.3533 BFGS: 22 11:36:25 -687.068931 0.3487 BFGS: 23 11:36:26 -687.106161 0.3382 BFGS: 24 11:36:27 -687.143580 0.3298 BFGS: 25 11:36:27 -687.181156 0.3472 BFGS: 26 11:36:28 -687.218790 0.3619 BFGS: 27 11:36:29 -687.256304 0.3736 BFGS: 28 11:36:29 -687.293547 0.3818 BFGS: 29 11:36:30 -687.330402 0.3865 BFGS: 30 11:36:31 -687.366816 0.3878 BFGS: 31 11:36:31 -687.402778 0.3858 BFGS: 32 11:36:32 -687.438311 0.3806 BFGS: 33 11:36:33 -687.473444 0.3724 BFGS: 34 11:36:33 -687.508203 0.3613 BFGS: 35 11:36:34 -687.542593 0.3464 BFGS: 36 11:36:35 -687.576610 0.3289 BFGS: 37 11:36:36 -687.612066 0.2925 BFGS: 38 11:36:37 -687.645178 0.2645 BFGS: 39 11:36:37 -687.676841 0.2336 BFGS: 40 11:36:38 -687.706883 0.1999 BFGS: 41 11:36:38 -687.734574 0.1640 BFGS: 42 11:36:39 -687.759463 0.1475 BFGS: 43 11:36:40 -687.780737 0.1336 BFGS: 44 11:36:40 -687.797922 0.1334 BFGS: 45 11:36:41 -687.810707 0.1207 BFGS: 46 11:36:41 -687.819766 0.1239 BFGS: 47 11:36:42 -687.826645 0.1122 BFGS: 48 11:36:43 -687.832310 0.1267 BFGS: 49 11:36:43 -687.837229 0.1091 BFGS: 50 11:36:44 -687.841201 0.1245 BFGS: 51 11:36:44 -687.844595 0.1443 BFGS: 52 11:36:45 -687.846581 0.1521 BFGS: 53 11:36:45 -687.847846 0.1738 BFGS: 54 11:36:46 -687.848450 0.1739 BFGS: 55 11:36:46 -687.849530 0.1775 BFGS: 56 11:36:47 -687.850260 0.1794 BFGS: 57 11:36:47 -687.851983 0.1833 BFGS: 58 11:36:48 -687.854603 0.1860 BFGS: 59 11:36:49 -687.859504 0.1857 BFGS: 60 11:36:49 -687.864421 0.1805 BFGS: 61 11:36:50 -687.868755 0.1738 BFGS: 62 11:36:50 -687.872666 0.1664 BFGS: 63 11:36:51 -687.876103 0.1664 BFGS: 64 11:36:52 -687.878983 0.1658 BFGS: 65 11:36:52 -687.881897 0.1642 BFGS: 66 11:36:53 -687.883510 0.1615 BFGS: 67 11:36:53 -687.884427 0.1586 BFGS: 68 11:36:54 -687.884718 0.1554 BFGS: 69 11:36:54 -687.884726 0.1536 BFGS: 70 11:36:55 -687.884601 0.1529 BFGS: 71 11:36:55 -687.884592 0.1530 BFGS: 72 11:36:56 -687.884597 0.1544 BFGS: 73 11:36:56 -687.884692 0.1559 BFGS: 74 11:36:57 -687.885166 0.1602 BFGS: 75 11:36:57 -687.886266 0.1659 BFGS: 76 11:36:58 -687.888148 0.1716 BFGS: 77 11:36:58 -687.890968 0.1769 BFGS: 78 11:36:59 -687.894758 0.1816 BFGS: 79 11:36:59 -687.899486 0.1856 BFGS: 80 11:37:00 -687.905099 0.1891 BFGS: 81 11:37:00 -687.911537 0.1920 BFGS: 82 11:37:01 -687.918740 0.1944 BFGS: 83 11:37:01 -687.926654 0.1962 BFGS: 84 11:37:02 -687.935226 0.1977 BFGS: 85 11:37:03 -687.944409 0.1986 BFGS: 86 11:37:03 -687.954158 0.1992 BFGS: 87 11:37:04 -687.964432 0.1993 BFGS: 88 11:37:04 -687.975190 0.1991 BFGS: 89 11:37:05 -687.986392 0.1985 BFGS: 90 11:37:05 -687.997999 0.1975 BFGS: 91 11:37:06 -688.009971 0.1962 BFGS: 92 11:37:06 -688.022269 0.1946 BFGS: 93 11:37:07 -688.034852 0.1926 BFGS: 94 11:37:07 -688.047679 0.1904 BFGS: 95 11:37:08 -688.060709 0.1879 BFGS: 96 11:37:09 -688.073902 0.1850 BFGS: 97 11:37:09 -688.087215 0.1819 BFGS: 98 11:37:10 -688.100606 0.1786 BFGS: 99 11:37:10 -688.114033 0.1749 BFGS: 100 11:37:11 -688.127455 0.1711 BFGS: 101 11:37:11 -688.140831 0.1669 BFGS: 102 11:37:12 -688.154120 0.1633 BFGS: 103 11:37:12 -688.167281 0.1599 BFGS: 104 11:37:13 -688.180214 0.1562 BFGS: 105 11:37:14 -688.192773 0.1522 BFGS: 106 11:37:14 -688.204943 0.1481 BFGS: 107 11:37:15 -688.216706 0.1437 BFGS: 108 11:37:15 -688.228050 0.1391 BFGS: 109 11:37:16 -688.238961 0.1343 BFGS: 110 11:37:16 -688.249426 0.1294 BFGS: 111 11:37:17 -688.259432 0.1242 BFGS: 112 11:37:17 -688.268970 0.1189 BFGS: 113 11:37:18 -688.278027 0.1135 BFGS: 114 11:37:19 -688.286593 0.1078 BFGS: 115 11:37:19 -688.294659 0.1021 BFGS: 116 11:37:20 -688.302216 0.0962 BFGS: 117 11:37:20 -688.309254 0.0901 BFGS: 118 11:37:21 -688.315764 0.0839 BFGS: 119 11:37:21 -688.321739 0.0776 BFGS: 120 11:37:22 -688.327170 0.0712 BFGS: 121 11:37:22 -688.332049 0.0646 BFGS: 122 11:37:23 -688.336368 0.0579 BFGS: 123 11:37:23 -688.340118 0.0510 BFGS: 124 11:37:24 -688.343292 0.0440 BFGS: 125 11:37:24 -688.345881 0.0368 BFGS: 126 11:37:25 -688.347874 0.0295 BFGS: 127 11:37:25 -688.349263 0.0218 BFGS: 128 11:37:26 -688.350032 0.0138 BFGS: 129 11:37:26 -688.350189 0.0067 BFGS: 130 11:37:27 -688.350198 0.0060 BFGS: 131 11:37:27 -688.350246 0.0007 BFGS: 132 11:37:28 -688.350243 0.0002 BFGS: 133 11:37:28 -688.350239 0.0002 BFGS: 134 11:37:29 -688.350238 0.0001 BFGS: 135 11:37:29 -688.350238 0.0000 BFGS: 136 11:37:30 -688.350238 0.0000 BFGS: 137 11:37:31 -688.350238 0.0000 BFGS: 138 11:37:31 -688.350238 0.0000 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