element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_j2lm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['12.7373', '0.29654636', '0.38634658', '0.17897304', '0.59169921', '0.24560526', '0.14195821', '0.45535319', '0.84534931'] Parameter values for parameter set 1: ['13.1572', '0.29582282', '0.38597761', '0.60800398', '0.20719885', '0.55276763', '0.65068562', '0.51951883', '0.15651577'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61365342 0. 0. ] [0.82102696 0.17897304 0. ] [0.40830079 0.59169921 0. ] [0.75439474 0.24560526 0.5 ] [0.68660502 0.14195821 0.84534931]] spacegroup = 177 cell = [[12.7373, 0, 0], [-6.36865, 11.030825375624, 0], [0, 0, 3.7772]] ========================================= Step Time Energy fmax BFGS: 0 10:13:23 -195.476392 6.116923 BFGS: 1 10:13:23 -199.251889 7.117921 BFGS: 2 10:13:23 -203.346598 8.209883 BFGS: 3 10:13:24 -206.252581 4.991746 BFGS: 4 10:13:24 -207.164363 5.149171 BFGS: 5 10:13:24 -209.053861 5.009571 BFGS: 6 10:13:24 -210.578174 4.843012 BFGS: 7 10:13:25 -212.099918 4.583235 BFGS: 8 10:13:25 -213.567568 4.222794 BFGS: 9 10:13:25 -214.937173 3.728548 BFGS: 10 10:13:25 -216.173589 3.084009 BFGS: 11 10:13:25 -217.255842 2.435816 BFGS: 12 10:13:26 -218.185425 2.301714 BFGS: 13 10:13:26 -218.988454 2.143215 BFGS: 14 10:13:26 -219.698779 1.900613 BFGS: 15 10:13:26 -220.318102 1.453098 BFGS: 16 10:13:27 -220.700094 1.051626 BFGS: 17 10:13:27 -220.863955 0.897161 BFGS: 18 10:13:27 -220.974918 0.513582 BFGS: 19 10:13:27 -221.049656 0.337434 BFGS: 20 10:13:28 -221.076142 0.284864 BFGS: 21 10:13:28 -221.114741 0.315655 BFGS: 22 10:13:28 -221.148137 0.385379 BFGS: 23 10:13:29 -221.186894 0.347582 BFGS: 24 10:13:29 -221.206991 0.186790 BFGS: 25 10:13:29 -221.213629 0.161045 BFGS: 26 10:13:29 -221.217429 0.163439 BFGS: 27 10:13:30 -221.224604 0.168681 BFGS: 28 10:13:30 -221.238640 0.271129 BFGS: 29 10:13:30 -221.258607 0.344955 BFGS: 30 10:13:31 -221.278955 0.365358 BFGS: 31 10:13:31 -221.299353 0.360113 BFGS: 32 10:13:31 -221.288577 1.538621 BFGS: 33 10:13:32 -221.315777 0.198907 BFGS: 34 10:13:32 -221.321400 0.172735 BFGS: 35 10:13:32 -221.337670 0.159938 BFGS: 36 10:13:32 -221.348687 0.220298 BFGS: 37 10:13:33 -221.337409 1.493698 BFGS: 38 10:13:33 -221.361252 0.164226 BFGS: 39 10:13:33 -221.369417 0.167354 BFGS: 40 10:13:33 -221.387460 0.175595 BFGS: 41 10:13:34 -221.398725 0.520497 BFGS: 42 10:13:34 -221.411097 0.526196 BFGS: 43 10:13:34 -221.423345 0.443422 BFGS: 44 10:13:34 -221.434855 0.348155 BFGS: 45 10:13:35 -221.445592 0.252618 BFGS: 46 10:13:35 -221.455537 0.213589 BFGS: 47 10:13:35 -221.464643 0.204210 BFGS: 48 10:13:36 -221.472845 0.185974 BFGS: 49 10:13:36 -221.480066 0.238812 BFGS: 50 10:13:36 -221.486214 0.275563 BFGS: 51 10:13:36 -221.490967 0.287676 BFGS: 52 10:13:37 -221.493633 0.262770 BFGS: 53 10:13:37 -221.496396 0.190231 BFGS: 54 10:13:37 -221.499375 0.139977 BFGS: 55 10:13:38 -221.503662 0.125301 BFGS: 56 10:13:38 -221.510859 0.163201 BFGS: 57 10:13:38 -221.518802 0.188131 BFGS: 58 10:13:39 -221.525722 0.199622 BFGS: 59 10:13:39 -221.532309 0.203422 BFGS: 60 10:13:39 -221.538672 0.201640 BFGS: 61 10:13:39 -221.544795 0.195428 BFGS: 62 10:13:40 -221.550626 0.185580 BFGS: 63 10:13:40 -221.556100 0.179852 BFGS: 64 10:13:40 -221.561151 0.186308 BFGS: 65 10:13:40 -221.565719 0.186933 BFGS: 66 10:13:40 -221.569749 0.181905 BFGS: 67 10:13:41 -221.573196 0.171247 BFGS: 68 10:13:41 -221.576023 0.154793 BFGS: 69 10:13:41 -221.578202 0.132093 BFGS: 70 10:13:42 -221.579716 0.102162 BFGS: 71 10:13:42 -221.580561 0.062638 BFGS: 72 10:13:42 -221.580769 0.023164 BFGS: 73 10:13:42 -221.580782 0.012444 BFGS: 74 10:13:43 -221.580790 0.001769 BFGS: 75 10:13:43 -221.580790 0.000974 BFGS: 76 10:13:43 -221.580790 0.000506 BFGS: 77 10:13:44 -221.580790 0.000299 BFGS: 78 10:13:44 -221.580790 0.000150 BFGS: 79 10:13:44 -221.580790 0.000018 BFGS: 80 10:13:44 -221.580790 0.000010 BFGS: 81 10:13:45 -221.580790 0.000001 BFGS: 82 10:13:45 -221.580790 0.000000 BFGS: 83 10:13:45 -221.580790 0.000000 BFGS: 84 10:13:46 -221.580790 0.000000 BFGS: 85 10:13:46 -221.580790 0.000000 BFGS: 86 10:13:46 -221.580790 0.000000 Minimization converged after 86 steps. Maximum force component: 5.326757957035777e-09 eV/Angstrom Maximum stress component: 6.582121517661471e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.43330114e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 6.43330114e-01 0.00000000e+00] [3.56669886e-01 3.56669886e-01 0.00000000e+00] [3.56669886e-01 7.44297189e-33 0.00000000e+00] [1.00000000e+00 3.56669886e-01 3.45879712e-34] [6.43330114e-01 6.43330114e-01 0.00000000e+00] [7.99828337e-01 2.00171663e-01 0.00000000e+00] [7.99828337e-01 5.99656674e-01 6.50277967e-35] [4.00343326e-01 2.00171663e-01 1.00076449e-34] [2.00171663e-01 7.99828337e-01 2.00993669e-34] [2.00171663e-01 4.00343326e-01 0.00000000e+00] [5.99656674e-01 7.99828337e-01 0.00000000e+00] [4.19679445e-01 5.80320555e-01 0.00000000e+00] [4.19679445e-01 8.39358889e-01 1.86969805e-35] [1.60641111e-01 5.80320555e-01 0.00000000e+00] [5.80320555e-01 4.19679445e-01 0.00000000e+00] [5.80320555e-01 1.60641111e-01 1.63642442e-35] [8.39358889e-01 4.19679445e-01 2.10534022e-35] [7.61373576e-01 2.38626424e-01 5.00000000e-01] [7.61373576e-01 5.22747152e-01 5.00000000e-01] [4.77252848e-01 2.38626424e-01 5.00000000e-01] [2.38626424e-01 7.61373576e-01 5.00000000e-01] [2.38626424e-01 4.77252848e-01 5.00000000e-01] [5.22747152e-01 7.61373576e-01 5.00000000e-01] [6.72192943e-01 1.26151719e-01 8.02734131e-01] [8.73848281e-01 5.46041223e-01 8.02734131e-01] [4.53958777e-01 3.27807057e-01 8.02734131e-01] [3.27807057e-01 8.73848281e-01 8.02734131e-01] [1.26151719e-01 4.53958777e-01 8.02734131e-01] [5.46041223e-01 6.72192943e-01 8.02734131e-01] [1.26151719e-01 6.72192943e-01 1.97265869e-01] [5.46041223e-01 8.73848281e-01 1.97265869e-01] [3.27807057e-01 4.53958777e-01 1.97265869e-01] [8.73848281e-01 3.27807057e-01 1.97265869e-01] [4.53958777e-01 1.26151719e-01 1.97265869e-01] [6.72192943e-01 5.46041223e-01 1.97265869e-01]] cellpar = Cell([[13.146681803404245, 1.456227665747518e-17, 3.8508157147730386e-36], [-6.573340901702123, 11.38536041721869, 2.8079144461048987e-36], [-2.0842130069930756e-36, 1.2716220379126503e-36, 3.59554821917736]]) forces = [[-1.02094525e-09 -1.13087754e-27 -9.45462474e-31] [ 5.10472626e-10 -8.84164523e-10 9.45462474e-31] [ 5.10472626e-10 8.84164523e-10 5.17103786e-46] [ 1.02094525e-09 1.13087754e-27 -2.83638742e-30] [-5.10472626e-10 8.84164523e-10 1.89092495e-30] [-5.10472626e-10 -8.84164523e-10 1.89092495e-30] [-6.23506787e-11 3.59981811e-11 -6.05095984e-29] [-2.56828524e-27 -7.19963622e-11 -2.11783594e-28] [ 6.23506787e-11 3.59981811e-11 1.51273996e-28] [ 6.23506787e-11 -3.59981811e-11 3.29744052e-48] [ 2.56828524e-27 7.19963622e-11 6.05095984e-29] [-6.23506787e-11 -3.59981811e-11 -1.81528795e-28] [-2.95355048e-09 1.70523317e-09 5.67277485e-30] [-6.30110931e-26 -3.41046633e-09 -1.41785905e-45] [ 2.95355048e-09 1.70523317e-09 -2.83638742e-30] [ 2.95355048e-09 -1.70523317e-09 -4.72731237e-31] [ 6.30110931e-26 3.41046633e-09 1.41819371e-30] [-2.95355048e-09 -1.70523317e-09 8.27279665e-31] [-1.85460754e-09 1.07075816e-09 -1.51273996e-28] [ 6.43219519e-26 -2.14151632e-09 -1.21019197e-28] [ 1.85460754e-09 1.07075816e-09 -9.07643975e-29] [ 1.85460754e-09 -1.07075816e-09 -6.05095984e-29] [ 5.19185234e-25 2.14151632e-09 1.21019197e-28] [-1.85460754e-09 -1.07075816e-09 1.51273996e-28] [ 2.59250845e-09 -4.65402483e-09 1.47737645e-09] [ 2.73424951e-09 4.57219059e-09 1.47737645e-09] [-5.32675796e-09 8.18342368e-11 1.47737645e-09] [-2.59250845e-09 4.65402483e-09 1.47737645e-09] [-2.73424951e-09 -4.57219059e-09 1.47737645e-09] [ 5.32675796e-09 -8.18342368e-11 1.47737645e-09] [-5.32675796e-09 -8.18342368e-11 -1.47737645e-09] [ 2.59250845e-09 4.65402483e-09 -1.47737645e-09] [ 2.73424951e-09 -4.57219059e-09 -1.47737645e-09] [ 5.32675796e-09 8.18342368e-11 -1.47737645e-09] [-2.59250845e-09 -4.65402483e-09 -1.47737645e-09] [-2.73424951e-09 4.57219059e-09 -1.47737645e-09]] stress = [-4.87077391e-11 -4.87077391e-11 -6.58212152e-11 1.92703025e-32 -1.11257144e-32 5.00777262e-27] energy per atom = -6.155021952537947 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61402239 0. 0. ] [0.60800398 0.39199602 0. ] [0.20719885 0.79280115 0. ] [0.55276763 0.44723237 0.5 ] [0.51951883 0.86883321 0.15651577]] spacegroup = 177 cell = [[13.1572, 0, 0], [-6.5786, 11.394469442673, 0], [0, 0, 3.8922]] ========================================= Step Time Energy fmax BFGS: 0 10:14:17 -195.619665 11.489560 BFGS: 1 10:14:17 -203.515259 13.088286 BFGS: 2 10:14:17 -209.495682 8.136680 BFGS: 3 10:14:17 -211.931485 5.069035 BFGS: 4 10:14:17 -213.418504 4.947132 BFGS: 5 10:14:17 -214.732033 4.741286 BFGS: 6 10:14:17 -215.793417 4.448021 BFGS: 7 10:14:18 -216.662371 4.049445 BFGS: 8 10:14:18 -217.351468 3.544259 BFGS: 9 10:14:18 -217.873920 2.961815 BFGS: 10 10:14:18 -218.268977 2.323024 BFGS: 11 10:14:18 -218.564884 1.659437 BFGS: 12 10:14:18 -218.788947 1.196832 BFGS: 13 10:14:18 -218.976498 1.059712 BFGS: 14 10:14:18 -219.147669 0.928154 BFGS: 15 10:14:18 -219.317375 0.818029 BFGS: 16 10:14:19 -219.415693 0.791779 BFGS: 17 10:14:19 -219.466868 0.923339 BFGS: 18 10:14:19 -219.508746 1.156828 BFGS: 19 10:14:19 -219.566441 1.336783 BFGS: 20 10:14:19 -219.647386 1.374701 BFGS: 21 10:14:19 -219.715901 1.192805 BFGS: 22 10:14:19 -219.770881 0.879405 BFGS: 23 10:14:19 -219.802107 0.820507 BFGS: 24 10:14:20 -219.837833 0.823025 BFGS: 25 10:14:20 -219.873765 0.825609 BFGS: 26 10:14:20 -219.911053 0.828110 BFGS: 27 10:14:20 -219.949426 0.830386 BFGS: 28 10:14:20 -219.986017 1.155543 BFGS: 29 10:14:20 -220.027146 0.907459 BFGS: 30 10:14:20 -220.066720 0.914825 BFGS: 31 10:14:20 -220.106882 0.897599 BFGS: 32 10:14:20 -220.147295 0.883991 BFGS: 33 10:14:21 -220.187894 0.870605 BFGS: 34 10:14:21 -220.228600 0.857492 BFGS: 35 10:14:21 -220.269348 0.844406 BFGS: 36 10:14:21 -220.310072 0.833992 BFGS: 37 10:14:21 -220.350709 0.829060 BFGS: 38 10:14:21 -220.391185 0.822867 BFGS: 39 10:14:21 -220.431434 0.815390 BFGS: 40 10:14:21 -220.471453 0.806555 BFGS: 41 10:14:22 -220.511192 0.796334 BFGS: 42 10:14:22 -220.550594 0.784720 BFGS: 43 10:14:22 -220.589599 0.774762 BFGS: 44 10:14:22 -220.628145 0.765251 BFGS: 45 10:14:22 -220.666169 0.754118 BFGS: 46 10:14:22 -220.703606 0.741364 BFGS: 47 10:14:22 -220.740393 0.726996 BFGS: 48 10:14:22 -220.776464 0.711025 BFGS: 49 10:14:23 -220.811753 0.693462 BFGS: 50 10:14:23 -220.846195 0.674323 BFGS: 51 10:14:23 -220.879722 0.653625 BFGS: 52 10:14:23 -220.912267 0.631391 BFGS: 53 10:14:23 -220.943761 0.607653 BFGS: 54 10:14:23 -220.974141 0.582473 BFGS: 55 10:14:23 -221.003345 0.555949 BFGS: 56 10:14:23 -221.031320 0.527860 BFGS: 57 10:14:24 -221.058047 0.497978 BFGS: 58 10:14:24 -221.083503 0.466316 BFGS: 59 10:14:24 -221.107610 0.433828 BFGS: 60 10:14:24 -221.130293 0.431180 BFGS: 61 10:14:24 -221.151482 0.428107 BFGS: 62 10:14:24 -221.171113 0.424568 BFGS: 63 10:14:24 -221.189127 0.420512 BFGS: 64 10:14:24 -221.205477 0.415877 BFGS: 65 10:14:24 -221.220130 0.410581 BFGS: 66 10:14:25 -221.233079 0.404516 BFGS: 67 10:14:25 -221.244351 0.397532 BFGS: 68 10:14:25 -221.254039 0.389411 BFGS: 69 10:14:25 -221.262344 0.379813 BFGS: 70 10:14:25 -221.269668 0.368184 BFGS: 71 10:14:25 -221.276783 0.353579 BFGS: 72 10:14:25 -221.285046 0.334464 BFGS: 73 10:14:25 -221.296452 0.308705 BFGS: 74 10:14:26 -221.313528 0.274285 BFGS: 75 10:14:26 -221.339488 0.338819 BFGS: 76 10:14:26 -221.368970 0.388973 BFGS: 77 10:14:26 -221.336927 3.124021 BFGS: 78 10:14:26 -221.429100 0.920417 BFGS: 79 10:14:26 -221.463243 0.460442 BFGS: 80 10:14:26 -221.489074 0.364651 BFGS: 81 10:14:26 -221.510788 0.336264 BFGS: 82 10:14:27 -221.527921 0.290518 BFGS: 83 10:14:27 -221.541259 0.238039 BFGS: 84 10:14:27 -221.548825 0.196613 BFGS: 85 10:14:27 -221.560327 0.273872 BFGS: 86 10:14:27 -221.566014 0.298844 BFGS: 87 10:14:27 -221.569230 0.252701 BFGS: 88 10:14:27 -221.572608 0.177356 BFGS: 89 10:14:27 -221.579307 0.181777 BFGS: 90 10:14:27 -221.589860 0.251529 BFGS: 91 10:14:28 -221.599326 0.255160 BFGS: 92 10:14:28 -221.608075 0.218581 BFGS: 93 10:14:28 -221.615363 0.155015 BFGS: 94 10:14:28 -221.620210 0.074147 BFGS: 95 10:14:28 -221.621534 0.037746 BFGS: 96 10:14:28 -221.621595 0.031801 BFGS: 97 10:14:28 -221.621629 0.025453 BFGS: 98 10:14:28 -221.621633 0.025875 BFGS: 99 10:14:28 -221.621637 0.025439 BFGS: 100 10:14:29 -221.621638 0.025836 BFGS: 101 10:14:29 -221.621639 0.025747 BFGS: 102 10:14:29 -221.621639 0.025932 BFGS: 103 10:14:29 -221.621642 0.026028 BFGS: 104 10:14:29 -221.621649 0.026250 BFGS: 105 10:14:29 -221.621667 0.031242 BFGS: 106 10:14:29 -221.621711 0.038882 BFGS: 107 10:14:29 -221.621823 0.049920 BFGS: 108 10:14:30 -221.622075 0.062525 BFGS: 109 10:14:30 -221.622543 0.068407 BFGS: 110 10:14:30 -221.623112 0.053010 BFGS: 111 10:14:30 -221.623450 0.021115 BFGS: 112 10:14:30 -221.623518 0.003956 BFGS: 113 10:14:30 -221.623522 0.001477 BFGS: 114 10:14:30 -221.623522 0.000382 BFGS: 115 10:14:30 -221.623522 0.000078 BFGS: 116 10:14:31 -221.623522 0.000010 BFGS: 117 10:14:31 -221.623522 0.000000 BFGS: 118 10:14:31 -221.623522 0.000000 BFGS: 119 10:14:31 -221.623522 0.000000 BFGS: 120 10:14:31 -221.623522 0.000000 BFGS: 121 10:14:31 -221.623522 0.000000 Minimization converged after 121 steps. Maximum force component: 9.282464639441766e-10 eV/Angstrom Maximum stress component: 3.421312623871216e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.32702340e-01 1.59436479e-32 0.00000000e+00] [1.00000000e+00 6.32702340e-01 0.00000000e+00] [3.67297660e-01 3.67297660e-01 7.22459867e-34] [3.67297660e-01 5.51384490e-33 6.07910722e-34] [1.00000000e+00 3.67297660e-01 0.00000000e+00] [6.32702340e-01 6.32702340e-01 0.00000000e+00] [5.87669619e-01 4.12330381e-01 2.05222211e-35] [5.87669619e-01 1.75339238e-01 0.00000000e+00] [8.24660762e-01 4.12330381e-01 2.00303464e-34] [4.12330381e-01 5.87669619e-01 2.34388653e-35] [4.12330381e-01 8.24660762e-01 1.71099571e-34] [1.75339238e-01 5.87669619e-01 0.00000000e+00] [2.13603823e-01 7.86396177e-01 0.00000000e+00] [2.13603823e-01 4.27207646e-01 0.00000000e+00] [5.72792354e-01 7.86396177e-01 1.87501629e-35] [7.86396177e-01 2.13603823e-01 6.58745226e-35] [7.86396177e-01 5.72792354e-01 1.04431838e-34] [4.27207646e-01 2.13603823e-01 3.73050198e-35] [5.48300349e-01 4.51699651e-01 5.00000000e-01] [5.48300349e-01 9.66006977e-02 5.00000000e-01] [9.03399302e-01 4.51699651e-01 5.00000000e-01] [4.51699651e-01 5.48300349e-01 5.00000000e-01] [4.51699651e-01 9.03399302e-01 5.00000000e-01] [9.66006977e-02 5.48300349e-01 5.00000000e-01] [5.37707047e-01 8.77437388e-01 1.97601432e-01] [1.22562612e-01 6.60269660e-01 1.97601432e-01] [3.39730340e-01 4.62292953e-01 1.97601432e-01] [4.62292953e-01 1.22562612e-01 1.97601432e-01] [8.77437388e-01 3.39730340e-01 1.97601432e-01] [6.60269660e-01 5.37707047e-01 1.97601432e-01] [8.77437388e-01 5.37707047e-01 8.02398568e-01] [6.60269660e-01 1.22562612e-01 8.02398568e-01] [4.62292953e-01 3.39730340e-01 8.02398568e-01] [1.22562612e-01 4.62292953e-01 8.02398568e-01] [3.39730340e-01 8.77437388e-01 8.02398568e-01] [5.37707047e-01 6.60269660e-01 8.02398568e-01]] cellpar = Cell([[13.390395110516515, -7.330383778713692e-18, 5.408690225503277e-37], [-6.695197555258257, 11.596422332418243, 7.368254608035086e-36], [7.531093163939259e-37, 1.7899874468756796e-36, 3.5581742499591718]]) forces = [[-3.23856471e-11 1.16304250e-29 1.30988879e-29] [ 1.61928236e-11 -2.80467931e-11 -6.08162655e-30] [ 1.61928236e-11 2.80467931e-11 1.91287923e-47] [ 3.23856471e-11 -2.53523713e-29 -7.48507883e-30] [-1.61928236e-11 2.80467931e-11 2.80690456e-30] [-1.61928236e-11 -2.80467931e-11 4.44426555e-30] [-5.94397694e-10 3.43175668e-10 2.02044436e-46] [ 8.16479782e-26 -6.86351337e-10 -4.52107067e-46] [ 5.94397694e-10 3.43175668e-10 2.99403153e-28] [ 5.94397694e-10 -3.43175668e-10 -1.19761261e-28] [ 2.17495984e-26 6.86351337e-10 -5.98806306e-29] [-5.94397694e-10 -3.43175668e-10 -1.19761261e-28] [-3.97856566e-11 2.29702596e-11 1.35237243e-47] [-8.14691408e-28 -4.59405191e-11 1.63736099e-30] [ 3.97856566e-11 2.29702596e-11 1.67377937e-47] [ 3.97856566e-11 -2.29702596e-11 9.35634853e-31] [ 8.14691408e-28 4.59405191e-11 2.80690456e-30] [-3.97856566e-11 -2.29702596e-11 -1.87126971e-30] [ 8.03885019e-10 -4.64123232e-10 -1.79641892e-28] [ 8.96896035e-26 9.28246464e-10 1.19761261e-28] [-8.03885019e-10 -4.64123232e-10 5.98806306e-29] [-8.03885019e-10 4.64123232e-10 1.19761261e-28] [-3.15620328e-27 -9.28246464e-10 -6.11446010e-46] [ 8.03885019e-10 4.64123232e-10 -1.19761261e-28] [-1.88355501e-10 9.77692630e-11 -1.59168269e-10] [ 9.50708514e-12 -2.12005281e-10 -1.59168269e-10] [ 1.78848416e-10 1.14236018e-10 -1.59168269e-10] [ 1.88355501e-10 -9.77692630e-11 -1.59168269e-10] [-9.50708514e-12 2.12005281e-10 -1.59168269e-10] [-1.78848416e-10 -1.14236018e-10 -1.59168269e-10] [ 1.78848416e-10 -1.14236018e-10 1.59168269e-10] [-1.88355501e-10 -9.77692630e-11 1.59168269e-10] [ 9.50708514e-12 2.12005281e-10 1.59168269e-10] [-1.78848416e-10 1.14236018e-10 1.59168269e-10] [ 1.88355501e-10 9.77692630e-11 1.59168269e-10] [-9.50708514e-12 -2.12005281e-10 1.59168269e-10]] stress = [ 5.87198732e-12 5.87198732e-12 3.42131262e-11 -1.59559142e-47 6.78101811e-49 5.84276056e-28] energy per atom = -6.156208955968669 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1