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 15:41:53 -675.695572 11.227533 BFGS: 1 15:41:54 -671.690058 9.609563 BFGS: 2 15:41:54 -681.705063 3.042479 BFGS: 3 15:41:56 -684.111179 2.000303 BFGS: 4 15:41:57 -684.951785 0.951511 BFGS: 5 15:41:59 -685.399938 0.918908 BFGS: 6 15:42:01 -685.848775 0.599808 BFGS: 7 15:42:02 -686.085000 0.598845 BFGS: 8 15:42:04 -686.308315 0.462967 BFGS: 9 15:42:06 -686.594939 0.582458 BFGS: 10 15:42:06 -686.651138 0.468360 BFGS: 11 15:42:07 -686.672489 0.404642 BFGS: 12 15:42:08 -686.686282 0.377250 BFGS: 13 15:42:08 -686.731383 0.327709 BFGS: 14 15:42:09 -686.771219 0.281314 BFGS: 15 15:42:11 -686.809799 0.262735 BFGS: 16 15:42:13 -686.849945 0.261201 BFGS: 17 15:42:15 -686.883467 0.299949 BFGS: 18 15:42:17 -686.920634 0.327344 BFGS: 19 15:42:19 -686.957551 0.342992 BFGS: 20 15:42:21 -686.994679 0.351832 BFGS: 21 15:42:23 -687.031775 0.353271 BFGS: 22 15:42:25 -687.068931 0.348681 BFGS: 23 15:42:27 -687.106161 0.338219 BFGS: 24 15:42:29 -687.143580 0.329752 BFGS: 25 15:42:30 -687.181156 0.347180 BFGS: 26 15:42:32 -687.218790 0.361949 BFGS: 27 15:42:33 -687.256304 0.373568 BFGS: 28 15:42:34 -687.293547 0.381783 BFGS: 29 15:42:36 -687.330402 0.386513 BFGS: 30 15:42:37 -687.366816 0.387806 BFGS: 31 15:42:39 -687.402778 0.385782 BFGS: 32 15:42:40 -687.438311 0.380587 BFGS: 33 15:42:41 -687.473444 0.372369 BFGS: 34 15:42:43 -687.508203 0.361259 BFGS: 35 15:42:44 -687.542593 0.346364 BFGS: 36 15:42:46 -687.576610 0.328949 BFGS: 37 15:42:48 -687.612066 0.292504 BFGS: 38 15:42:48 -687.645178 0.264472 BFGS: 39 15:42:50 -687.676841 0.233639 BFGS: 40 15:42:51 -687.706883 0.199888 BFGS: 41 15:42:52 -687.734574 0.163983 BFGS: 42 15:42:54 -687.759463 0.147514 BFGS: 43 15:42:55 -687.780737 0.133638 BFGS: 44 15:42:57 -687.797922 0.133351 BFGS: 45 15:42:58 -687.810707 0.120730 BFGS: 46 15:43:00 -687.819766 0.123927 BFGS: 47 15:43:01 -687.826645 0.112237 BFGS: 48 15:43:03 -687.832310 0.126653 BFGS: 49 15:43:04 -687.837229 0.109114 BFGS: 50 15:43:06 -687.841201 0.124468 BFGS: 51 15:43:08 -687.844595 0.144311 BFGS: 52 15:43:10 -687.846581 0.152085 BFGS: 53 15:43:11 -687.847846 0.173766 BFGS: 54 15:43:13 -687.848450 0.173939 BFGS: 55 15:43:15 -687.849530 0.177489 BFGS: 56 15:43:18 -687.850260 0.179409 BFGS: 57 15:43:20 -687.851983 0.183309 BFGS: 58 15:43:22 -687.854603 0.185996 BFGS: 59 15:43:23 -687.859504 0.185725 BFGS: 60 15:43:25 -687.864421 0.180528 BFGS: 61 15:43:26 -687.868755 0.173828 BFGS: 62 15:43:28 -687.872666 0.166378 BFGS: 63 15:43:30 -687.876103 0.166419 BFGS: 64 15:43:31 -687.878983 0.165837 BFGS: 65 15:43:33 -687.881897 0.164192 BFGS: 66 15:43:35 -687.883510 0.161535 BFGS: 67 15:43:36 -687.884427 0.158642 BFGS: 68 15:43:38 -687.884718 0.155449 BFGS: 69 15:43:39 -687.884726 0.153648 BFGS: 70 15:43:40 -687.884601 0.152892 BFGS: 71 15:43:42 -687.884592 0.153029 BFGS: 72 15:43:43 -687.884597 0.154413 BFGS: 73 15:43:46 -687.884692 0.155939 BFGS: 74 15:43:47 -687.885166 0.160167 BFGS: 75 15:43:49 -687.886266 0.165949 BFGS: 76 15:43:50 -687.888148 0.171634 BFGS: 77 15:43:52 -687.890968 0.176888 BFGS: 78 15:43:53 -687.894758 0.181572 BFGS: 79 15:43:55 -687.899486 0.185642 BFGS: 80 15:43:57 -687.905099 0.189112 BFGS: 81 15:43:58 -687.911537 0.192015 BFGS: 82 15:43:59 -687.918740 0.194380 BFGS: 83 15:44:01 -687.926654 0.196250 BFGS: 84 15:44:02 -687.935226 0.197652 BFGS: 85 15:44:04 -687.944409 0.198612 BFGS: 86 15:44:06 -687.954158 0.199154 BFGS: 87 15:44:07 -687.964432 0.199297 BFGS: 88 15:44:09 -687.975190 0.199059 BFGS: 89 15:44:10 -687.986392 0.198455 BFGS: 90 15:44:12 -687.997999 0.197499 BFGS: 91 15:44:13 -688.009971 0.196203 BFGS: 92 15:44:14 -688.022269 0.194580 BFGS: 93 15:44:14 -688.034851 0.192641 BFGS: 94 15:44:15 -688.047679 0.190395 BFGS: 95 15:44:15 -688.060709 0.187854 BFGS: 96 15:44:16 -688.073902 0.185028 BFGS: 97 15:44:17 -688.087215 0.181925 BFGS: 98 15:44:18 -688.100606 0.178556 BFGS: 99 15:44:19 -688.114033 0.174929 BFGS: 100 15:44:20 -688.127455 0.171053 BFGS: 101 15:44:21 -688.140831 0.166936 BFGS: 102 15:44:23 -688.154120 0.163257 BFGS: 103 15:44:24 -688.167281 0.159870 BFGS: 104 15:44:25 -688.180214 0.156181 BFGS: 105 15:44:27 -688.192773 0.152245 BFGS: 106 15:44:28 -688.204942 0.148080 BFGS: 107 15:44:29 -688.216706 0.143698 BFGS: 108 15:44:30 -688.228050 0.139112 BFGS: 109 15:44:31 -688.238961 0.134332 BFGS: 110 15:44:33 -688.249426 0.129368 BFGS: 111 15:44:34 -688.259432 0.124229 BFGS: 112 15:44:36 -688.268970 0.118924 BFGS: 113 15:44:38 -688.278027 0.113460 BFGS: 114 15:44:39 -688.286593 0.107843 BFGS: 115 15:44:41 -688.294659 0.102079 BFGS: 116 15:44:42 -688.302216 0.096173 BFGS: 117 15:44:44 -688.309254 0.090129 BFGS: 118 15:44:45 -688.315764 0.083949 BFGS: 119 15:44:46 -688.321739 0.077636 BFGS: 120 15:44:47 -688.327170 0.071191 BFGS: 121 15:44:48 -688.332049 0.064611 BFGS: 122 15:44:48 -688.336368 0.057895 BFGS: 123 15:44:49 -688.340118 0.051036 BFGS: 124 15:44:49 -688.343292 0.044024 BFGS: 125 15:44:50 -688.345881 0.036843 BFGS: 126 15:44:51 -688.347874 0.029466 BFGS: 127 15:44:52 -688.349263 0.021838 BFGS: 128 15:44:52 -688.350032 0.013844 BFGS: 129 15:44:53 -688.350189 0.006707 BFGS: 130 15:44:53 -688.350198 0.006046 BFGS: 131 15:44:54 -688.350246 0.000714 BFGS: 132 15:44:55 -688.350243 0.000177 BFGS: 133 15:44:55 -688.350239 0.000159 BFGS: 134 15:44:56 -688.350238 0.000076 BFGS: 135 15:44:56 -688.350238 0.000005 BFGS: 136 15:44:57 -688.350238 0.000000 BFGS: 137 15:44:58 -688.350238 0.000000 BFGS: 138 15:44:58 -688.350238 0.000000 Minimization converged after 138 steps. Maximum force component: 6.741990646453382e-09 eV/Angstrom Maximum stress component: 6.808649428865277e-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 3.59939077e-32 4.59215905e-32] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 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 5.90669254e-32 2.50000000e-01] [1.00000000e+00 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] [1.00000000e+00 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([[7.710729021481327, 6.340251982422216e-17, -6.586255469970195e-16], [-3.8553645107406616, 6.677687214300736, -8.464437604290535e-16], [-3.1801770269479296e-15, -4.689239279185427e-15, 30.062255475872284]]) forces = [[ 8.65094069e-28 8.99032129e-28 -5.05918679e-28] [ 2.59528221e-27 -5.99354753e-28 -5.05918679e-28] [-1.03811288e-27 5.99354753e-28 -2.19231427e-27] [ 1.21113170e-27 1.19870951e-27 8.43197798e-28] [ 6.92075256e-28 1.19870951e-27 -3.79439009e-28] [-7.78584663e-28 -1.04887082e-27 1.68639560e-28] [-2.76830102e-27 -2.99677376e-28 8.43197798e-28] [ 3.37386687e-27 1.34854819e-27 5.05918679e-28] [-1.03811288e-27 1.79806426e-27 -2.10799449e-28] [-2.07622577e-27 1.19870951e-27 1.68639560e-27] [ 3.46037628e-28 -5.99354753e-28 1.34911648e-27] [ 2.76830102e-27 -1.19870951e-27 -8.43197798e-28] [ 6.92075256e-28 1.19870951e-27 -3.37279119e-28] [ 2.42226339e-27 -5.99354753e-28 -3.37279119e-28] [-1.03811288e-27 5.99354753e-28 -2.36095383e-27] [ 1.38415051e-27 1.19870951e-27 1.01183736e-27] [ 6.92075256e-28 1.19870951e-27 -3.37279119e-28] [-6.92075256e-28 -1.19870951e-27 3.37279119e-28] [-5.13828514e-10 -4.22502495e-27 4.37630909e-26] [ 2.56914257e-10 -4.44988546e-10 5.59416651e-26] [ 2.56914257e-10 4.44988546e-10 -1.00042035e-25] [-5.13828514e-10 -4.24609602e-27 4.39211905e-26] [ 2.56914257e-10 -4.44988546e-10 5.62684043e-26] [ 2.56914257e-10 4.44988546e-10 -1.00389854e-25] [-5.13828514e-10 -4.22502495e-27 4.36787712e-26] [ 2.56914257e-10 -4.44988546e-10 5.60681448e-26] [ 2.56914257e-10 4.44988546e-10 -1.00042035e-25] [ 5.13828514e-10 4.21097758e-27 -4.39370005e-26] [-2.56914257e-10 4.44988546e-10 -5.61471946e-26] [-2.56914257e-10 -4.44988546e-10 1.00163245e-25] [ 5.13828514e-10 4.22034249e-27 -4.38869356e-26] [-2.56914257e-10 4.44988546e-10 -5.64317739e-26] [-2.56914257e-10 -4.44988546e-10 1.00101323e-25] [ 5.13828514e-10 4.21097758e-27 -4.38684907e-26] [-2.56914257e-10 4.44988546e-10 -5.61524646e-26] [-2.56914257e-10 -4.44988546e-10 1.00020955e-25] [-5.99278060e-10 -2.80844310e-10 -1.54342859e-10] [ 5.42857337e-10 -3.78567869e-10 -1.54342859e-10] [ 5.64207226e-11 6.59412179e-10 -1.54342859e-10] [ 5.64207226e-11 -6.59412179e-10 1.54342859e-10] [-5.99278060e-10 2.80844310e-10 1.54342859e-10] [ 5.42857337e-10 3.78567869e-10 1.54342859e-10] [-5.99278060e-10 -2.80844310e-10 -1.54342859e-10] [ 5.42857337e-10 -3.78567869e-10 -1.54342859e-10] [ 5.64207226e-11 6.59412179e-10 -1.54342859e-10] [ 5.64207226e-11 -6.59412179e-10 1.54342859e-10] [-5.99278060e-10 2.80844310e-10 1.54342859e-10] [ 5.42857337e-10 3.78567869e-10 1.54342859e-10] [-5.99278060e-10 -2.80844310e-10 -1.54342859e-10] [ 5.42857337e-10 -3.78567869e-10 -1.54342859e-10] [ 5.64207226e-11 6.59412179e-10 -1.54342859e-10] [ 5.64207226e-11 -6.59412179e-10 1.54342859e-10] [-5.99278060e-10 2.80844310e-10 1.54342859e-10] [ 5.42857337e-10 3.78567869e-10 1.54342859e-10] [ 5.99278060e-10 2.80844310e-10 1.54342859e-10] [-5.42857337e-10 3.78567869e-10 1.54342859e-10] [-5.64207226e-11 -6.59412179e-10 1.54342859e-10] [-5.64207226e-11 6.59412179e-10 -1.54342859e-10] [ 5.99278060e-10 -2.80844310e-10 -1.54342859e-10] [-5.42857337e-10 -3.78567869e-10 -1.54342859e-10] [ 5.99278060e-10 2.80844310e-10 1.54342859e-10] [-5.42857337e-10 3.78567869e-10 1.54342859e-10] [-5.64207226e-11 -6.59412179e-10 1.54342859e-10] [-5.64207226e-11 6.59412179e-10 -1.54342859e-10] [ 5.99278060e-10 -2.80844310e-10 -1.54342859e-10] [-5.42857337e-10 -3.78567869e-10 -1.54342859e-10] [ 5.99278060e-10 2.80844310e-10 1.54342859e-10] [-5.42857337e-10 3.78567869e-10 1.54342859e-10] [-5.64207226e-11 -6.59412179e-10 1.54342859e-10] [-5.64207226e-11 6.59412179e-10 -1.54342859e-10] [ 5.99278060e-10 -2.80844310e-10 -1.54342859e-10] [-5.42857337e-10 -3.78567869e-10 -1.54342859e-10] [-3.77243368e-09 -5.60696463e-09 3.17574214e-09] [ 6.74199065e-09 -4.63541087e-10 3.17574214e-09] [-2.96955697e-09 6.07050572e-09 3.17574214e-09] [-2.96955697e-09 -6.07050572e-09 -3.17574214e-09] [-3.77243368e-09 5.60696463e-09 -3.17574214e-09] [ 6.74199065e-09 4.63541087e-10 -3.17574214e-09] [-3.77243368e-09 -5.60696463e-09 3.17574214e-09] [ 6.74199065e-09 -4.63541087e-10 3.17574214e-09] [-2.96955697e-09 6.07050572e-09 3.17574214e-09] [-2.96955697e-09 -6.07050572e-09 -3.17574214e-09] [-3.77243368e-09 5.60696463e-09 -3.17574214e-09] [ 6.74199065e-09 4.63541087e-10 -3.17574214e-09] [-3.77243368e-09 -5.60696463e-09 3.17574214e-09] [ 6.74199065e-09 -4.63541087e-10 3.17574214e-09] [-2.96955697e-09 6.07050572e-09 3.17574214e-09] [-2.96955697e-09 -6.07050572e-09 -3.17574214e-09] [-3.77243368e-09 5.60696463e-09 -3.17574214e-09] [ 6.74199065e-09 4.63541087e-10 -3.17574214e-09] [ 3.77243368e-09 5.60696463e-09 -3.17574214e-09] [-6.74199065e-09 4.63541087e-10 -3.17574214e-09] [ 2.96955697e-09 -6.07050572e-09 -3.17574214e-09] [ 2.96955697e-09 6.07050572e-09 3.17574214e-09] [ 3.77243368e-09 -5.60696463e-09 3.17574214e-09] [-6.74199065e-09 -4.63541087e-10 3.17574214e-09] [ 3.77243368e-09 5.60696463e-09 -3.17574214e-09] [-6.74199065e-09 4.63541087e-10 -3.17574214e-09] [ 2.96955697e-09 -6.07050572e-09 -3.17574214e-09] [ 2.96955697e-09 6.07050572e-09 3.17574214e-09] [ 3.77243368e-09 -5.60696463e-09 3.17574214e-09] [-6.74199065e-09 -4.63541087e-10 3.17574214e-09] [ 3.77243368e-09 5.60696463e-09 -3.17574214e-09] [-6.74199065e-09 4.63541087e-10 -3.17574214e-09] [ 2.96955697e-09 -6.07050572e-09 -3.17574214e-09] [ 2.96955697e-09 6.07050572e-09 3.17574214e-09] [ 3.77243368e-09 -5.60696463e-09 3.17574214e-09] [-6.74199065e-09 -4.63541087e-10 3.17574214e-09]] stress = [ 6.80864943e-11 6.80864943e-11 -4.98322049e-11 -2.76533034e-26 5.40410091e-26 -1.24530067e-25] energy per atom = -6.277606694084932 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0