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 17:17:59 -694.444418 0.690787 BFGS: 1 17:20:58 -694.734981 0.689944 BFGS: 2 17:23:36 -696.022321 0.727123 BFGS: 3 17:26:02 -697.241908 0.841057 BFGS: 4 17:28:32 -698.802500 1.012962 BFGS: 5 17:31:05 -700.641902 1.117344 BFGS: 6 17:33:42 -702.482607 0.988544 BFGS: 7 17:36:16 -703.929277 0.599482 BFGS: 8 17:38:49 -704.721803 0.254572 BFGS: 9 17:41:25 -704.845726 0.229906 BFGS: 10 17:44:08 -704.863070 0.225249 BFGS: 11 17:46:45 -704.886636 0.224203 BFGS: 12 17:49:21 -704.907981 0.229446 BFGS: 13 17:51:56 -704.928753 0.239977 BFGS: 14 17:54:37 -704.939236 0.247009 BFGS: 15 17:57:14 -704.947335 0.250124 BFGS: 16 17:59:55 -704.962617 0.250617 BFGS: 17 18:02:32 -704.985006 0.246691 BFGS: 18 18:05:12 -705.008974 0.240564 BFGS: 19 18:07:53 -705.034410 0.233224 BFGS: 20 18:10:35 -705.060840 0.225089 BFGS: 21 18:13:11 -705.087825 0.216369 BFGS: 22 18:15:40 -705.114976 0.207189 BFGS: 23 18:18:09 -705.141951 0.197635 BFGS: 24 18:20:37 -705.168448 0.187768 BFGS: 25 18:23:06 -705.194206 0.177636 BFGS: 26 18:25:17 -705.219004 0.167279 BFGS: 27 18:27:12 -705.242660 0.156724 BFGS: 28 18:29:03 -705.265028 0.145995 BFGS: 29 18:30:52 -705.285989 0.135111 BFGS: 30 18:32:42 -705.305450 0.124084 BFGS: 31 18:34:35 -705.323337 0.112924 BFGS: 32 18:36:29 -705.339590 0.101640 BFGS: 33 18:38:27 -705.354164 0.090235 BFGS: 34 18:40:25 -705.367020 0.078713 BFGS: 35 18:42:22 -705.378127 0.067076 BFGS: 36 18:44:17 -705.387458 0.055324 BFGS: 37 18:46:13 -705.394990 0.043460 BFGS: 38 18:48:09 -705.400704 0.031481 BFGS: 39 18:50:10 -705.404581 0.019390 BFGS: 40 18:52:06 -705.406605 0.007189 BFGS: 41 18:54:02 -705.406925 0.000135 BFGS: 42 18:55:58 -705.406925 0.000074 BFGS: 43 18:57:37 -705.406925 0.000038 BFGS: 44 18:59:10 -705.406925 0.000011 BFGS: 45 19:00:44 -705.406925 0.000003 BFGS: 46 19:02:21 -705.406925 0.000001 BFGS: 47 19:03:56 -705.406925 0.000000 BFGS: 48 19:05:31 -705.406925 0.000000 BFGS: 49 19:07:04 -705.406925 0.000000 Minimization converged after 49 steps. Maximum force component: 6.587891553892124e-10 eV/Angstrom Maximum stress component: 1.50377801762202e-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 = [[5.65201556e-34 0.00000000e+00 2.57669912e-34] [1.73756677e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.39296095e-32 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, -1.709755844072269e-33, 8.419056286179006e-33], [-1.345385163490587e-32, 14.586597608977836, 4.902924582164365e-19], [-2.2371432238693116e-32, 4.902924582165078e-19, 14.586597608977836]]) forces = [[-5.09415474e-31 -5.91820919e-31 -6.59243555e-31] [-7.79106019e-31 6.59243555e-31 -1.49828081e-31] [-1.43834957e-30 1.64810889e-31 -1.87285101e-31] [-7.64123211e-31 -4.49484242e-31 2.39724929e-31] [-4.79449858e-31 -1.79793697e-30 5.69346706e-31] [-8.98968484e-32 1.49828081e-30 2.09759313e-31] [ 2.69690545e-31 -7.56631807e-31 1.79793697e-30] [ 1.55821204e-30 5.99312323e-32 5.99312323e-32] [ 6.58789155e-10 6.58789155e-10 6.58789155e-10] [-6.58789155e-10 -6.58789155e-10 6.58789155e-10] [-6.58789155e-10 6.58789155e-10 -6.58789155e-10] [ 6.58789155e-10 -6.58789155e-10 -6.58789155e-10] [ 6.58789155e-10 6.58789155e-10 -6.58789155e-10] [-6.58789155e-10 -6.58789155e-10 -6.58789155e-10] [ 6.58789155e-10 -6.58789155e-10 6.58789155e-10] [-6.58789155e-10 6.58789155e-10 6.58789155e-10] [ 6.58789155e-10 6.58789155e-10 -6.58789155e-10] [ 6.58789155e-10 -6.58789155e-10 6.58789155e-10] [-6.58789155e-10 6.58789155e-10 6.58789155e-10] [-6.58789155e-10 -6.58789155e-10 6.58789155e-10] [-6.58789155e-10 6.58789155e-10 -6.58789155e-10] [ 6.58789155e-10 -6.58789155e-10 -6.58789155e-10] [ 6.58789155e-10 6.58789155e-10 6.58789155e-10] [-6.58789155e-10 -6.58789155e-10 6.58789155e-10] [-6.58789155e-10 6.58789155e-10 -6.58789155e-10] [ 6.58789155e-10 6.58789155e-10 -6.58789155e-10] [-6.58789155e-10 -6.58789155e-10 -6.58789155e-10] [ 6.58789155e-10 -6.58789155e-10 6.58789155e-10] [ 6.58789155e-10 6.58789155e-10 -6.58789155e-10] [ 6.58789155e-10 -6.58789155e-10 6.58789155e-10] [-6.58789155e-10 -6.58789155e-10 6.58789155e-10] [-6.58789155e-10 6.58789155e-10 -6.58789155e-10] [ 6.58789155e-10 6.58789155e-10 6.58789155e-10] [ 6.58789155e-10 -6.58789155e-10 -6.58789155e-10] [-6.58789155e-10 -6.58789155e-10 -6.58789155e-10] [-6.58789155e-10 6.58789155e-10 6.58789155e-10] [-6.58789155e-10 6.58789155e-10 6.58789155e-10] [ 6.58789155e-10 -6.58789155e-10 -6.58789155e-10] [ 6.58789155e-10 6.58789155e-10 6.58789155e-10] [-6.58789155e-10 -6.58789155e-10 -6.58789155e-10] [ 5.39494892e-10 5.39494892e-10 4.78126579e-10] [-5.39494892e-10 -5.39494892e-10 4.78126579e-10] [-5.39494892e-10 5.39494892e-10 -4.78126579e-10] [ 5.39494892e-10 -5.39494892e-10 -4.78126579e-10] [ 4.78126579e-10 5.39494892e-10 5.39494892e-10] [ 4.78126579e-10 -5.39494892e-10 -5.39494892e-10] [-4.78126579e-10 -5.39494892e-10 5.39494892e-10] [-4.78126579e-10 5.39494892e-10 -5.39494892e-10] [ 5.39494892e-10 4.78126579e-10 5.39494892e-10] [-5.39494892e-10 4.78126579e-10 -5.39494892e-10] [ 5.39494892e-10 -4.78126579e-10 -5.39494892e-10] [-5.39494892e-10 -4.78126579e-10 5.39494892e-10] [ 5.39494892e-10 5.39494892e-10 -4.78126579e-10] [-5.39494892e-10 -5.39494892e-10 -4.78126579e-10] [ 5.39494892e-10 -5.39494892e-10 4.78126579e-10] [-5.39494892e-10 5.39494892e-10 4.78126579e-10] [ 5.39494892e-10 4.78126579e-10 -5.39494892e-10] [-5.39494892e-10 4.78126579e-10 5.39494892e-10] [-5.39494892e-10 -4.78126579e-10 -5.39494892e-10] [ 5.39494892e-10 -4.78126579e-10 5.39494892e-10] [ 4.78126579e-10 5.39494892e-10 -5.39494892e-10] [ 4.78126579e-10 -5.39494892e-10 5.39494892e-10] [-4.78126579e-10 5.39494892e-10 5.39494892e-10] [-4.78126579e-10 -5.39494892e-10 -5.39494892e-10] [ 5.39494892e-10 5.39494892e-10 -4.78126579e-10] [ 5.39494892e-10 -5.39494892e-10 4.78126579e-10] [-5.39494892e-10 5.39494892e-10 4.78126579e-10] [-4.78126579e-10 5.39494892e-10 5.39494892e-10] [ 4.78126579e-10 5.39494892e-10 -5.39494892e-10] [ 4.78126579e-10 -5.39494892e-10 5.39494892e-10] [ 5.39494892e-10 -4.78126579e-10 5.39494892e-10] [-5.39494892e-10 4.78126579e-10 5.39494892e-10] [ 5.39494892e-10 4.78126579e-10 -5.39494892e-10] [-5.39494892e-10 -5.39494892e-10 4.78126579e-10] [-5.39494892e-10 5.39494892e-10 -4.78126579e-10] [ 5.39494892e-10 -5.39494892e-10 -4.78126579e-10] [-5.39494892e-10 -4.78126579e-10 5.39494892e-10] [ 5.39494892e-10 -4.78126579e-10 -5.39494892e-10] [-5.39494892e-10 4.78126579e-10 -5.39494892e-10] [-4.78126579e-10 -5.39494892e-10 5.39494892e-10] [-4.78126579e-10 5.39494892e-10 -5.39494892e-10] [ 4.78126579e-10 -5.39494892e-10 -5.39494892e-10] [ 5.39494892e-10 5.39494892e-10 4.78126579e-10] [-5.39494892e-10 -5.39494892e-10 4.78126579e-10] [-5.39494892e-10 5.39494892e-10 -4.78126579e-10] [ 4.78126579e-10 5.39494892e-10 5.39494892e-10] [-4.78126579e-10 -5.39494892e-10 5.39494892e-10] [-4.78126579e-10 5.39494892e-10 -5.39494892e-10] [ 5.39494892e-10 4.78126579e-10 5.39494892e-10] [-5.39494892e-10 4.78126579e-10 -5.39494892e-10] [-5.39494892e-10 -4.78126579e-10 5.39494892e-10] [ 5.39494892e-10 5.39494892e-10 -4.78126579e-10] [-5.39494892e-10 -5.39494892e-10 -4.78126579e-10] [ 5.39494892e-10 -5.39494892e-10 4.78126579e-10] [ 5.39494892e-10 4.78126579e-10 -5.39494892e-10] [-5.39494892e-10 -4.78126579e-10 -5.39494892e-10] [ 5.39494892e-10 -4.78126579e-10 5.39494892e-10] [ 4.78126579e-10 5.39494892e-10 -5.39494892e-10] [ 4.78126579e-10 -5.39494892e-10 5.39494892e-10] [-4.78126579e-10 -5.39494892e-10 -5.39494892e-10] [ 5.39494892e-10 5.39494892e-10 -4.78126579e-10] [ 5.39494892e-10 -5.39494892e-10 4.78126579e-10] [ 4.78126579e-10 5.39494892e-10 -5.39494892e-10] [ 4.78126579e-10 -5.39494892e-10 5.39494892e-10] [ 5.39494892e-10 -4.78126579e-10 5.39494892e-10] [ 5.39494892e-10 4.78126579e-10 -5.39494892e-10] [-5.39494892e-10 -5.39494892e-10 4.78126579e-10] [-5.39494892e-10 5.39494892e-10 -4.78126579e-10] [-5.39494892e-10 -4.78126579e-10 5.39494892e-10] [-5.39494892e-10 4.78126579e-10 -5.39494892e-10] [-4.78126579e-10 -5.39494892e-10 5.39494892e-10] [-4.78126579e-10 5.39494892e-10 -5.39494892e-10] [ 5.39494892e-10 5.39494892e-10 4.78126579e-10] [ 5.39494892e-10 -5.39494892e-10 -4.78126579e-10] [ 4.78126579e-10 5.39494892e-10 5.39494892e-10] [ 4.78126579e-10 -5.39494892e-10 -5.39494892e-10] [ 5.39494892e-10 4.78126579e-10 5.39494892e-10] [ 5.39494892e-10 -4.78126579e-10 -5.39494892e-10] [-5.39494892e-10 -5.39494892e-10 -4.78126579e-10] [-5.39494892e-10 5.39494892e-10 4.78126579e-10] [-5.39494892e-10 4.78126579e-10 5.39494892e-10] [-5.39494892e-10 -4.78126579e-10 -5.39494892e-10] [-4.78126579e-10 5.39494892e-10 5.39494892e-10] [-4.78126579e-10 -5.39494892e-10 -5.39494892e-10] [-5.39494892e-10 5.39494892e-10 4.78126579e-10] [-4.78126579e-10 5.39494892e-10 5.39494892e-10] [-5.39494892e-10 4.78126579e-10 5.39494892e-10] [ 5.39494892e-10 -5.39494892e-10 -4.78126579e-10] [ 5.39494892e-10 -4.78126579e-10 -5.39494892e-10] [ 4.78126579e-10 -5.39494892e-10 -5.39494892e-10] [ 5.39494892e-10 5.39494892e-10 4.78126579e-10] [ 4.78126579e-10 5.39494892e-10 5.39494892e-10] [ 5.39494892e-10 4.78126579e-10 5.39494892e-10] [-5.39494892e-10 -5.39494892e-10 -4.78126579e-10] [-5.39494892e-10 -4.78126579e-10 -5.39494892e-10] [-4.78126579e-10 -5.39494892e-10 -5.39494892e-10]] stress = [-1.50377802e-11 -1.50377802e-11 -1.50377802e-11 -4.06331977e-28 7.72415875e-35 -4.48736511e-53] energy per atom = -3.086674637331825 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0