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: TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000 ==== 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 02:40:20 -694.444418 0.6908 BFGS: 1 02:43:32 -694.734981 0.6899 BFGS: 2 02:46:47 -696.022321 0.7271 BFGS: 3 02:49:18 -697.241908 0.8411 BFGS: 4 02:51:51 -698.802500 1.0130 BFGS: 5 02:54:18 -700.641902 1.1173 BFGS: 6 02:56:55 -702.482607 0.9885 BFGS: 7 02:59:34 -703.929277 0.5995 BFGS: 8 03:02:23 -704.721803 0.2546 BFGS: 9 03:05:03 -704.845726 0.2299 BFGS: 10 03:07:47 -704.863070 0.2252 BFGS: 11 03:10:15 -704.886636 0.2242 BFGS: 12 03:12:54 -704.907981 0.2294 BFGS: 13 03:15:39 -704.928753 0.2400 BFGS: 14 03:18:14 -704.939236 0.2470 BFGS: 15 03:21:00 -704.947335 0.2501 BFGS: 16 03:23:36 -704.962617 0.2506 BFGS: 17 03:26:31 -704.985006 0.2467 BFGS: 18 03:29:52 -705.008974 0.2406 BFGS: 19 03:32:41 -705.034410 0.2332 BFGS: 20 03:35:32 -705.060840 0.2251 BFGS: 21 03:38:24 -705.087825 0.2164 BFGS: 22 03:41:14 -705.114976 0.2072 BFGS: 23 03:44:10 -705.141951 0.1976 BFGS: 24 03:46:50 -705.168448 0.1878 BFGS: 25 03:49:36 -705.194206 0.1776 BFGS: 26 03:52:26 -705.219004 0.1673 BFGS: 27 03:55:25 -705.242660 0.1567 BFGS: 28 03:58:17 -705.265028 0.1460 BFGS: 29 04:00:51 -705.285989 0.1351 BFGS: 30 04:03:30 -705.305450 0.1241 BFGS: 31 04:05:39 -705.323337 0.1129 BFGS: 32 04:07:45 -705.339590 0.1016 BFGS: 33 04:10:15 -705.354164 0.0902 BFGS: 34 04:12:33 -705.367020 0.0787 BFGS: 35 04:14:33 -705.378127 0.0671 BFGS: 36 04:16:25 -705.387458 0.0553 BFGS: 37 04:18:12 -705.394990 0.0435 BFGS: 38 04:20:03 -705.400704 0.0315 BFGS: 39 04:21:49 -705.404581 0.0194 BFGS: 40 04:23:41 -705.406605 0.0072 BFGS: 41 04:25:32 -705.406925 0.0001 BFGS: 42 04:27:17 -705.406925 0.0001 BFGS: 43 04:29:11 -705.406925 0.0000 BFGS: 44 04:31:02 -705.406925 0.0000 BFGS: 45 04:32:53 -705.406925 0.0000 BFGS: 46 04:34:46 -705.406925 0.0000 BFGS: 47 04:36:35 -705.406925 0.0000 BFGS: 48 04:38:00 -705.406925 0.0000 BFGS: 49 04:39:28 -705.406925 0.0000 Minimization converged after 49 steps. Maximum force component: 6.58811054923228e-10 eV/Angstrom Maximum stress component: 1.5038459410852412e-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 = [[1.57278527e-32 8.02457410e-33 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 4.59479063e-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] [9.04359863e-01 9.04359863e-01 9.04359863e-01] [9.56401368e-02 5.95640137e-01 4.04359863e-01] [5.95640137e-01 4.04359863e-01 9.56401368e-02] [4.04359863e-01 9.56401368e-02 5.95640137e-01] [6.54359863e-01 1.54359863e-01 8.45640137e-01] [3.45640137e-01 3.45640137e-01 3.45640137e-01] [1.54359863e-01 8.45640137e-01 6.54359863e-01] [8.45640137e-01 6.54359863e-01 1.54359863e-01] [1.54359863e-01 6.54359863e-01 8.45640137e-01] [6.54359863e-01 8.45640137e-01 1.54359863e-01] [8.45640137e-01 1.54359863e-01 6.54359863e-01] [5.95640137e-01 9.56401368e-02 4.04359863e-01] [9.56401368e-02 4.04359863e-01 5.95640137e-01] [4.04359863e-01 5.95640137e-01 9.56401368e-02] [9.04359863e-01 4.04359863e-01 4.04359863e-01] [9.56401368e-02 9.56401368e-02 9.04359863e-01] [5.95640137e-01 9.04359863e-01 5.95640137e-01] [6.54359863e-01 6.54359863e-01 3.45640137e-01] [3.45640137e-01 8.45640137e-01 8.45640137e-01] [1.54359863e-01 3.45640137e-01 1.54359863e-01] [1.54359863e-01 1.54359863e-01 3.45640137e-01] [6.54359863e-01 3.45640137e-01 6.54359863e-01] [5.95640137e-01 5.95640137e-01 9.04359863e-01] [9.56401368e-02 9.04359863e-01 9.56401368e-02] [4.04359863e-01 9.04359863e-01 4.04359863e-01] [9.04359863e-01 9.56401368e-02 9.56401368e-02] [8.45640137e-01 3.45640137e-01 8.45640137e-01] [3.45640137e-01 6.54359863e-01 6.54359863e-01] [3.45640137e-01 1.54359863e-01 1.54359863e-01] [9.04359863e-01 5.95640137e-01 5.95640137e-01] [4.04359863e-01 4.04359863e-01 9.04359863e-01] [8.45640137e-01 8.45640137e-01 3.45640137e-01] [4.40783060e-01 4.40783060e-01 2.59095104e-01] [5.59216940e-01 5.92169398e-02 7.59095104e-01] [5.92169398e-02 9.40783060e-01 7.40904896e-01] [9.40783060e-01 5.59216940e-01 2.40904896e-01] [2.59095104e-01 4.40783060e-01 4.40783060e-01] [7.59095104e-01 5.59216940e-01 5.92169398e-02] [7.40904896e-01 5.92169398e-02 9.40783060e-01] [2.40904896e-01 9.40783060e-01 5.59216940e-01] [4.40783060e-01 2.59095104e-01 4.40783060e-01] [5.92169398e-02 7.59095104e-01 5.59216940e-01] [9.40783060e-01 7.40904896e-01 5.92169398e-02] [5.59216940e-01 2.40904896e-01 9.40783060e-01] [1.90783060e-01 6.90783060e-01 4.90904896e-01] [8.09216940e-01 8.09216940e-01 9.90904896e-01] [6.90783060e-01 3.09216940e-01 9.09510367e-03] [3.09216940e-01 1.90783060e-01 5.09095104e-01] [1.90783060e-01 5.09095104e-01 3.09216940e-01] [3.09216940e-01 9.09510367e-03 6.90783060e-01] [8.09216940e-01 9.90904896e-01 8.09216940e-01] [6.90783060e-01 4.90904896e-01 1.90783060e-01] [9.09510367e-03 6.90783060e-01 3.09216940e-01] [5.09095104e-01 3.09216940e-01 1.90783060e-01] [4.90904896e-01 1.90783060e-01 6.90783060e-01] [9.90904896e-01 8.09216940e-01 8.09216940e-01] [6.90783060e-01 1.90783060e-01 4.90904896e-01] [1.90783060e-01 3.09216940e-01 5.09095104e-01] [3.09216940e-01 6.90783060e-01 9.09510367e-03] [4.90904896e-01 6.90783060e-01 1.90783060e-01] [5.09095104e-01 1.90783060e-01 3.09216940e-01] [9.09510367e-03 3.09216940e-01 6.90783060e-01] [1.90783060e-01 4.90904896e-01 6.90783060e-01] [3.09216940e-01 5.09095104e-01 1.90783060e-01] [6.90783060e-01 9.09510367e-03 3.09216940e-01] [5.92169398e-02 5.59216940e-01 7.59095104e-01] [5.59216940e-01 9.40783060e-01 2.40904896e-01] [9.40783060e-01 5.92169398e-02 7.40904896e-01] [5.92169398e-02 7.40904896e-01 9.40783060e-01] [9.40783060e-01 2.40904896e-01 5.59216940e-01] [5.59216940e-01 7.59095104e-01 5.92169398e-02] [2.40904896e-01 5.59216940e-01 9.40783060e-01] [7.40904896e-01 9.40783060e-01 5.92169398e-02] [7.59095104e-01 5.92169398e-02 5.59216940e-01] [4.40783060e-01 9.40783060e-01 7.59095104e-01] [5.59216940e-01 5.59216940e-01 2.59095104e-01] [5.92169398e-02 4.40783060e-01 2.40904896e-01] [2.59095104e-01 9.40783060e-01 9.40783060e-01] [7.40904896e-01 5.59216940e-01 4.40783060e-01] [2.40904896e-01 4.40783060e-01 5.92169398e-02] [4.40783060e-01 7.59095104e-01 9.40783060e-01] [5.92169398e-02 2.59095104e-01 5.92169398e-02] [5.59216940e-01 7.40904896e-01 4.40783060e-01] [1.90783060e-01 1.90783060e-01 9.90904896e-01] [8.09216940e-01 3.09216940e-01 4.90904896e-01] [6.90783060e-01 8.09216940e-01 5.09095104e-01] [1.90783060e-01 9.09510367e-03 8.09216940e-01] [8.09216940e-01 4.90904896e-01 3.09216940e-01] [6.90783060e-01 9.90904896e-01 6.90783060e-01] [9.09510367e-03 1.90783060e-01 8.09216940e-01] [5.09095104e-01 8.09216940e-01 6.90783060e-01] [9.90904896e-01 3.09216940e-01 3.09216940e-01] [6.90783060e-01 6.90783060e-01 9.90904896e-01] [1.90783060e-01 8.09216940e-01 9.09510367e-03] [5.09095104e-01 6.90783060e-01 8.09216940e-01] [9.09510367e-03 8.09216940e-01 1.90783060e-01] [1.90783060e-01 9.90904896e-01 1.90783060e-01] [6.90783060e-01 5.09095104e-01 8.09216940e-01] [5.92169398e-02 5.92169398e-02 2.59095104e-01] [5.59216940e-01 4.40783060e-01 7.40904896e-01] [5.92169398e-02 2.40904896e-01 4.40783060e-01] [5.59216940e-01 2.59095104e-01 5.59216940e-01] [2.40904896e-01 5.92169398e-02 4.40783060e-01] [7.40904896e-01 4.40783060e-01 5.59216940e-01] [9.40783060e-01 4.40783060e-01 7.59095104e-01] [4.40783060e-01 5.59216940e-01 7.40904896e-01] [7.59095104e-01 4.40783060e-01 9.40783060e-01] [2.59095104e-01 5.59216940e-01 5.59216940e-01] [9.40783060e-01 2.59095104e-01 9.40783060e-01] [4.40783060e-01 7.40904896e-01 5.59216940e-01] [3.09216940e-01 8.09216940e-01 4.90904896e-01] [8.09216940e-01 1.90783060e-01 9.09510367e-03] [8.09216940e-01 9.09510367e-03 1.90783060e-01] [3.09216940e-01 9.90904896e-01 3.09216940e-01] [9.90904896e-01 1.90783060e-01 1.90783060e-01] [4.90904896e-01 8.09216940e-01 3.09216940e-01] [8.09216940e-01 6.90783060e-01 5.09095104e-01] [9.90904896e-01 6.90783060e-01 6.90783060e-01] [8.09216940e-01 5.09095104e-01 6.90783060e-01] [4.40783060e-01 5.92169398e-02 2.40904896e-01] [4.40783060e-01 2.40904896e-01 5.92169398e-02] [2.59095104e-01 5.92169398e-02 5.92169398e-02] [9.40783060e-01 9.40783060e-01 2.59095104e-01] [7.59095104e-01 9.40783060e-01 4.40783060e-01] [9.40783060e-01 7.59095104e-01 4.40783060e-01] [3.09216940e-01 3.09216940e-01 9.90904896e-01] [3.09216940e-01 4.90904896e-01 8.09216940e-01] [4.90904896e-01 3.09216940e-01 8.09216940e-01]] cellpar = Cell([[14.586597608977836, -1.444378756702812e-32, 4.369817371522488e-34], [-7.423279551843074e-33, 14.586597608977836, -1.9397342107395903e-18], [-2.6447564561314997e-34, -1.9397342107395872e-18, 14.586597608977836]]) forces = [[ 9.13951292e-31 -7.79106019e-31 -7.34157595e-31] [ 3.95171563e-31 3.59587394e-31 -8.39037252e-31] [ 1.31848711e-30 1.25855588e-30 1.07876218e-30] [-3.59587394e-31 -1.19862465e-31 1.59393801e-50] [-2.99656161e-32 -1.25855588e-30 -1.31474141e-30] [-4.94432666e-31 8.09071636e-31 8.98968484e-31] [-2.99656161e-31 7.42351318e-31 1.19862465e-30] [ 2.99656161e-31 2.99656161e-32 -1.87846956e-30] [ 6.58811055e-10 6.58811055e-10 6.58811055e-10] [-6.58811055e-10 -6.58811055e-10 6.58811055e-10] [-6.58811055e-10 6.58811055e-10 -6.58811055e-10] [ 6.58811055e-10 -6.58811055e-10 -6.58811055e-10] [ 6.58811055e-10 6.58811055e-10 -6.58811055e-10] [-6.58811055e-10 -6.58811055e-10 -6.58811055e-10] [ 6.58811055e-10 -6.58811055e-10 6.58811055e-10] [-6.58811055e-10 6.58811055e-10 6.58811055e-10] [ 6.58811055e-10 6.58811055e-10 -6.58811055e-10] [ 6.58811055e-10 -6.58811055e-10 6.58811055e-10] [-6.58811055e-10 6.58811055e-10 6.58811055e-10] [-6.58811055e-10 -6.58811055e-10 6.58811055e-10] [-6.58811055e-10 6.58811055e-10 -6.58811055e-10] [ 6.58811055e-10 -6.58811055e-10 -6.58811055e-10] [ 6.58811055e-10 6.58811055e-10 6.58811055e-10] [-6.58811055e-10 -6.58811055e-10 6.58811055e-10] [-6.58811055e-10 6.58811055e-10 -6.58811055e-10] [ 6.58811055e-10 6.58811055e-10 -6.58811055e-10] [-6.58811055e-10 -6.58811055e-10 -6.58811055e-10] [ 6.58811055e-10 -6.58811055e-10 6.58811055e-10] [ 6.58811055e-10 6.58811055e-10 -6.58811055e-10] [ 6.58811055e-10 -6.58811055e-10 6.58811055e-10] [-6.58811055e-10 -6.58811055e-10 6.58811055e-10] [-6.58811055e-10 6.58811055e-10 -6.58811055e-10] [ 6.58811055e-10 6.58811055e-10 6.58811055e-10] [ 6.58811055e-10 -6.58811055e-10 -6.58811055e-10] [-6.58811055e-10 -6.58811055e-10 -6.58811055e-10] [-6.58811055e-10 6.58811055e-10 6.58811055e-10] [-6.58811055e-10 6.58811055e-10 6.58811055e-10] [ 6.58811055e-10 -6.58811055e-10 -6.58811055e-10] [ 6.58811055e-10 6.58811055e-10 6.58811055e-10] [-6.58811055e-10 -6.58811055e-10 -6.58811055e-10] [ 5.39507714e-10 5.39507714e-10 4.78163847e-10] [-5.39507714e-10 -5.39507714e-10 4.78163847e-10] [-5.39507714e-10 5.39507714e-10 -4.78163847e-10] [ 5.39507714e-10 -5.39507714e-10 -4.78163847e-10] [ 4.78163847e-10 5.39507714e-10 5.39507714e-10] [ 4.78163847e-10 -5.39507714e-10 -5.39507714e-10] [-4.78163847e-10 -5.39507714e-10 5.39507714e-10] [-4.78163847e-10 5.39507714e-10 -5.39507714e-10] [ 5.39507714e-10 4.78163847e-10 5.39507714e-10] [-5.39507714e-10 4.78163847e-10 -5.39507714e-10] [ 5.39507714e-10 -4.78163847e-10 -5.39507714e-10] [-5.39507714e-10 -4.78163847e-10 5.39507714e-10] [ 5.39507714e-10 5.39507714e-10 -4.78163847e-10] [-5.39507714e-10 -5.39507714e-10 -4.78163847e-10] [ 5.39507714e-10 -5.39507714e-10 4.78163847e-10] [-5.39507714e-10 5.39507714e-10 4.78163847e-10] [ 5.39507714e-10 4.78163847e-10 -5.39507714e-10] [-5.39507714e-10 4.78163847e-10 5.39507714e-10] [-5.39507714e-10 -4.78163847e-10 -5.39507714e-10] [ 5.39507714e-10 -4.78163847e-10 5.39507714e-10] [ 4.78163847e-10 5.39507714e-10 -5.39507714e-10] [ 4.78163847e-10 -5.39507714e-10 5.39507714e-10] [-4.78163847e-10 5.39507714e-10 5.39507714e-10] [-4.78163847e-10 -5.39507714e-10 -5.39507714e-10] [ 5.39507714e-10 5.39507714e-10 -4.78163847e-10] [ 5.39507714e-10 -5.39507714e-10 4.78163847e-10] [-5.39507714e-10 5.39507714e-10 4.78163847e-10] [-4.78163847e-10 5.39507714e-10 5.39507714e-10] [ 4.78163847e-10 5.39507714e-10 -5.39507714e-10] [ 4.78163847e-10 -5.39507714e-10 5.39507714e-10] [ 5.39507714e-10 -4.78163847e-10 5.39507714e-10] [-5.39507714e-10 4.78163847e-10 5.39507714e-10] [ 5.39507714e-10 4.78163847e-10 -5.39507714e-10] [-5.39507714e-10 -5.39507714e-10 4.78163847e-10] [-5.39507714e-10 5.39507714e-10 -4.78163847e-10] [ 5.39507714e-10 -5.39507714e-10 -4.78163847e-10] [-5.39507714e-10 -4.78163847e-10 5.39507714e-10] [ 5.39507714e-10 -4.78163847e-10 -5.39507714e-10] [-5.39507714e-10 4.78163847e-10 -5.39507714e-10] [-4.78163847e-10 -5.39507714e-10 5.39507714e-10] [-4.78163847e-10 5.39507714e-10 -5.39507714e-10] [ 4.78163847e-10 -5.39507714e-10 -5.39507714e-10] [ 5.39507714e-10 5.39507714e-10 4.78163847e-10] [-5.39507714e-10 -5.39507714e-10 4.78163847e-10] [-5.39507714e-10 5.39507714e-10 -4.78163847e-10] [ 4.78163847e-10 5.39507714e-10 5.39507714e-10] [-4.78163847e-10 -5.39507714e-10 5.39507714e-10] [-4.78163847e-10 5.39507714e-10 -5.39507714e-10] [ 5.39507714e-10 4.78163847e-10 5.39507714e-10] [-5.39507714e-10 4.78163847e-10 -5.39507714e-10] [-5.39507714e-10 -4.78163847e-10 5.39507714e-10] [ 5.39507714e-10 5.39507714e-10 -4.78163847e-10] [-5.39507714e-10 -5.39507714e-10 -4.78163847e-10] [ 5.39507714e-10 -5.39507714e-10 4.78163847e-10] [ 5.39507714e-10 4.78163847e-10 -5.39507714e-10] [-5.39507714e-10 -4.78163847e-10 -5.39507714e-10] [ 5.39507714e-10 -4.78163847e-10 5.39507714e-10] [ 4.78163847e-10 5.39507714e-10 -5.39507714e-10] [ 4.78163847e-10 -5.39507714e-10 5.39507714e-10] [-4.78163847e-10 -5.39507714e-10 -5.39507714e-10] [ 5.39507714e-10 5.39507714e-10 -4.78163847e-10] [ 5.39507714e-10 -5.39507714e-10 4.78163847e-10] [ 4.78163847e-10 5.39507714e-10 -5.39507714e-10] [ 4.78163847e-10 -5.39507714e-10 5.39507714e-10] [ 5.39507714e-10 -4.78163847e-10 5.39507714e-10] [ 5.39507714e-10 4.78163847e-10 -5.39507714e-10] [-5.39507714e-10 -5.39507714e-10 4.78163847e-10] [-5.39507714e-10 5.39507714e-10 -4.78163847e-10] [-5.39507714e-10 -4.78163847e-10 5.39507714e-10] [-5.39507714e-10 4.78163847e-10 -5.39507714e-10] [-4.78163847e-10 -5.39507714e-10 5.39507714e-10] [-4.78163847e-10 5.39507714e-10 -5.39507714e-10] [ 5.39507714e-10 5.39507714e-10 4.78163847e-10] [ 5.39507714e-10 -5.39507714e-10 -4.78163847e-10] [ 4.78163847e-10 5.39507714e-10 5.39507714e-10] [ 4.78163847e-10 -5.39507714e-10 -5.39507714e-10] [ 5.39507714e-10 4.78163847e-10 5.39507714e-10] [ 5.39507714e-10 -4.78163847e-10 -5.39507714e-10] [-5.39507714e-10 -5.39507714e-10 -4.78163847e-10] [-5.39507714e-10 5.39507714e-10 4.78163847e-10] [-5.39507714e-10 4.78163847e-10 5.39507714e-10] [-5.39507714e-10 -4.78163847e-10 -5.39507714e-10] [-4.78163847e-10 5.39507714e-10 5.39507714e-10] [-4.78163847e-10 -5.39507714e-10 -5.39507714e-10] [-5.39507714e-10 5.39507714e-10 4.78163847e-10] [-4.78163847e-10 5.39507714e-10 5.39507714e-10] [-5.39507714e-10 4.78163847e-10 5.39507714e-10] [ 5.39507714e-10 -5.39507714e-10 -4.78163847e-10] [ 5.39507714e-10 -4.78163847e-10 -5.39507714e-10] [ 4.78163847e-10 -5.39507714e-10 -5.39507714e-10] [ 5.39507714e-10 5.39507714e-10 4.78163847e-10] [ 4.78163847e-10 5.39507714e-10 5.39507714e-10] [ 5.39507714e-10 4.78163847e-10 5.39507714e-10] [-5.39507714e-10 -5.39507714e-10 -4.78163847e-10] [-5.39507714e-10 -4.78163847e-10 -5.39507714e-10] [-4.78163847e-10 -5.39507714e-10 -5.39507714e-10]] stress = [-1.50384594e-11 -1.50384594e-11 -1.50384594e-11 2.39165856e-29 -8.23942003e-62 -9.41425279e-62] energy per atom = -3.086674637331826 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0