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 17:33:06 -195.476392 6.116923 BFGS: 1 17:33:06 -199.251889 7.117921 BFGS: 2 17:33:06 -203.346598 8.209883 BFGS: 3 17:33:07 -206.252581 4.991746 BFGS: 4 17:33:07 -207.164363 5.149171 BFGS: 5 17:33:07 -209.053861 5.009571 BFGS: 6 17:33:07 -210.578174 4.843012 BFGS: 7 17:33:07 -212.099918 4.583235 BFGS: 8 17:33:07 -213.567568 4.222794 BFGS: 9 17:33:07 -214.937173 3.728548 BFGS: 10 17:33:07 -216.173589 3.084009 BFGS: 11 17:33:08 -217.255842 2.435816 BFGS: 12 17:33:08 -218.185425 2.301714 BFGS: 13 17:33:08 -218.988454 2.143215 BFGS: 14 17:33:08 -219.698779 1.900613 BFGS: 15 17:33:08 -220.318102 1.453098 BFGS: 16 17:33:08 -220.700094 1.051626 BFGS: 17 17:33:08 -220.863955 0.897161 BFGS: 18 17:33:08 -220.974918 0.513582 BFGS: 19 17:33:08 -221.049656 0.337434 BFGS: 20 17:33:09 -221.076142 0.284864 BFGS: 21 17:33:09 -221.114741 0.315655 BFGS: 22 17:33:09 -221.148137 0.385379 BFGS: 23 17:33:09 -221.186894 0.347582 BFGS: 24 17:33:09 -221.206991 0.186790 BFGS: 25 17:33:09 -221.213629 0.161045 BFGS: 26 17:33:09 -221.217429 0.163439 BFGS: 27 17:33:09 -221.224604 0.168681 BFGS: 28 17:33:10 -221.238640 0.271129 BFGS: 29 17:33:10 -221.258607 0.344955 BFGS: 30 17:33:10 -221.278955 0.365358 BFGS: 31 17:33:10 -221.299353 0.360113 BFGS: 32 17:33:10 -221.288577 1.538621 BFGS: 33 17:33:10 -221.315777 0.198907 BFGS: 34 17:33:10 -221.321400 0.172735 BFGS: 35 17:33:10 -221.337670 0.159938 BFGS: 36 17:33:10 -221.348687 0.220298 BFGS: 37 17:33:11 -221.337409 1.493698 BFGS: 38 17:33:11 -221.361252 0.164226 BFGS: 39 17:33:11 -221.369417 0.167354 BFGS: 40 17:33:11 -221.387460 0.175595 BFGS: 41 17:33:11 -221.398725 0.520497 BFGS: 42 17:33:11 -221.411097 0.526196 BFGS: 43 17:33:11 -221.423345 0.443422 BFGS: 44 17:33:12 -221.434855 0.348155 BFGS: 45 17:33:12 -221.445592 0.252618 BFGS: 46 17:33:12 -221.455537 0.213589 BFGS: 47 17:33:12 -221.464643 0.204210 BFGS: 48 17:33:12 -221.472845 0.185974 BFGS: 49 17:33:12 -221.480066 0.238812 BFGS: 50 17:33:12 -221.486214 0.275563 BFGS: 51 17:33:12 -221.490967 0.287676 BFGS: 52 17:33:12 -221.493633 0.262770 BFGS: 53 17:33:12 -221.496396 0.190231 BFGS: 54 17:33:13 -221.499375 0.139977 BFGS: 55 17:33:13 -221.503662 0.125301 BFGS: 56 17:33:13 -221.510859 0.163201 BFGS: 57 17:33:13 -221.518802 0.188131 BFGS: 58 17:33:13 -221.525722 0.199622 BFGS: 59 17:33:13 -221.532309 0.203422 BFGS: 60 17:33:13 -221.538672 0.201640 BFGS: 61 17:33:14 -221.544795 0.195428 BFGS: 62 17:33:14 -221.550626 0.185580 BFGS: 63 17:33:14 -221.556100 0.179852 BFGS: 64 17:33:14 -221.561151 0.186308 BFGS: 65 17:33:14 -221.565719 0.186933 BFGS: 66 17:33:14 -221.569749 0.181905 BFGS: 67 17:33:15 -221.573196 0.171247 BFGS: 68 17:33:15 -221.576023 0.154793 BFGS: 69 17:33:15 -221.578202 0.132093 BFGS: 70 17:33:15 -221.579716 0.102162 BFGS: 71 17:33:15 -221.580561 0.062638 BFGS: 72 17:33:15 -221.580769 0.023164 BFGS: 73 17:33:16 -221.580782 0.012444 BFGS: 74 17:33:16 -221.580790 0.001769 BFGS: 75 17:33:16 -221.580790 0.000974 BFGS: 76 17:33:16 -221.580790 0.000506 BFGS: 77 17:33:16 -221.580790 0.000299 BFGS: 78 17:33:16 -221.580790 0.000150 BFGS: 79 17:33:16 -221.580790 0.000018 BFGS: 80 17:33:16 -221.580790 0.000010 BFGS: 81 17:33:17 -221.580790 0.000001 BFGS: 82 17:33:17 -221.580790 0.000000 BFGS: 83 17:33:17 -221.580790 0.000000 BFGS: 84 17:33:17 -221.580790 0.000000 BFGS: 85 17:33:17 -221.580790 0.000000 BFGS: 86 17:33:17 -221.580790 0.000000 Minimization converged after 86 steps. Maximum force component: 5.326815972633244e-09 eV/Angstrom Maximum stress component: 6.582681806464111e-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 4.93942680e-33 0.00000000e+00] [1.00000000e+00 6.43330114e-01 5.53967511e-34] [3.56669886e-01 3.56669886e-01 0.00000000e+00] [3.56669886e-01 2.53399361e-32 6.52753770e-34] [1.00000000e+00 3.56669886e-01 0.00000000e+00] [6.43330114e-01 6.43330114e-01 0.00000000e+00] [7.99828337e-01 2.00171663e-01 0.00000000e+00] [7.99828337e-01 5.99656674e-01 0.00000000e+00] [4.00343326e-01 2.00171663e-01 0.00000000e+00] [2.00171663e-01 7.99828337e-01 0.00000000e+00] [2.00171663e-01 4.00343326e-01 2.14998637e-34] [5.99656674e-01 7.99828337e-01 0.00000000e+00] [4.19679445e-01 5.80320555e-01 0.00000000e+00] [4.19679445e-01 8.39358889e-01 0.00000000e+00] [1.60641111e-01 5.80320555e-01 6.51987191e-35] [5.80320555e-01 4.19679445e-01 0.00000000e+00] [5.80320555e-01 1.60641111e-01 6.17735062e-35] [8.39358889e-01 4.19679445e-01 2.70900360e-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([[13.146681803404254, -8.62224071513435e-18, -8.272507165359417e-36], [-6.573340901702127, 11.3853604172187, -2.7168619750098623e-36], [1.4637682968753595e-36, -7.567305608539372e-36, 3.5955482191773585]]) forces = [[-1.02098032e-09 6.69609123e-28 5.67277485e-30] [ 5.10490160e-10 -8.84194893e-10 4.72731237e-31] [ 5.10490160e-10 8.84194893e-10 -2.83638742e-30] [ 1.02098032e-09 -6.71854490e-28 -9.45462474e-31] [-5.10490160e-10 8.84194893e-10 -1.89092495e-30] [-5.10490160e-10 -8.84194893e-10 -3.03582091e-30] [-6.22291800e-11 3.59280338e-11 6.80732982e-29] [ 2.43176222e-27 -7.18560676e-11 6.05095984e-29] [ 6.22291800e-11 3.59280338e-11 -1.51273996e-29] [ 6.22291800e-11 -3.59280338e-11 3.02547992e-29] [ 2.87814027e-27 7.18560676e-11 -1.51273996e-29] [-6.22291800e-11 -3.59280338e-11 -4.53821988e-29] [-2.95355183e-09 1.70523394e-09 1.89092495e-30] [-1.27850568e-25 -3.41046789e-09 2.05284064e-45] [ 2.95355183e-09 1.70523394e-09 1.89092495e-30] [ 2.95355183e-09 -1.70523394e-09 2.83638742e-30] [ 1.27850568e-25 3.41046789e-09 4.25458113e-30] [-2.95355183e-09 -1.70523394e-09 -7.09096856e-31] [-1.85472990e-09 1.07082881e-09 -2.26910994e-29] [ 2.44097445e-25 -2.14165762e-09 3.78184990e-29] [ 1.85472990e-09 1.07082881e-09 7.56369979e-29] [ 1.85472990e-09 -1.07082881e-09 -3.78184990e-29] [ 9.57363145e-26 2.14165762e-09 -1.28911397e-45] [-1.85472990e-09 -1.07082881e-09 -9.07643975e-29] [ 2.59252705e-09 -4.65408108e-09 1.47737565e-09] [ 2.73428892e-09 4.57223483e-09 1.47737565e-09] [-5.32681597e-09 8.18462555e-11 1.47737565e-09] [-2.59252705e-09 4.65408108e-09 1.47737565e-09] [-2.73428892e-09 -4.57223483e-09 1.47737565e-09] [ 5.32681597e-09 -8.18462555e-11 1.47737565e-09] [-5.32681597e-09 -8.18462555e-11 -1.47737565e-09] [ 2.59252705e-09 4.65408108e-09 -1.47737565e-09] [ 2.73428892e-09 -4.57223483e-09 -1.47737565e-09] [ 5.32681597e-09 8.18462555e-11 -1.47737565e-09] [-2.59252705e-09 -4.65408108e-09 -1.47737565e-09] [-2.73428892e-09 4.57223483e-09 -1.47737565e-09]] stress = [-4.87078547e-11 -4.87078547e-11 -6.58268181e-11 -1.60585854e-33 -2.78142859e-33 -1.73085344e-26] energy per atom = -6.15502195253794 =============================================== ==== 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 17:33:23 -195.619665 11.489560 BFGS: 1 17:33:24 -203.515259 13.088286 BFGS: 2 17:33:25 -209.495682 8.136680 BFGS: 3 17:33:25 -211.931485 5.069035 BFGS: 4 17:33:25 -213.418504 4.947132 BFGS: 5 17:33:25 -214.732033 4.741286 BFGS: 6 17:33:25 -215.793417 4.448021 BFGS: 7 17:33:25 -216.662371 4.049445 BFGS: 8 17:33:25 -217.351468 3.544259 BFGS: 9 17:33:26 -217.873920 2.961815 BFGS: 10 17:33:26 -218.268977 2.323024 BFGS: 11 17:33:26 -218.564884 1.659437 BFGS: 12 17:33:26 -218.788947 1.196832 BFGS: 13 17:33:26 -218.976498 1.059712 BFGS: 14 17:33:26 -219.147669 0.928154 BFGS: 15 17:33:26 -219.317375 0.818029 BFGS: 16 17:33:26 -219.415693 0.791779 BFGS: 17 17:33:26 -219.466868 0.923339 BFGS: 18 17:33:26 -219.508746 1.156828 BFGS: 19 17:33:26 -219.566441 1.336783 BFGS: 20 17:33:26 -219.647386 1.374701 BFGS: 21 17:33:26 -219.715901 1.192805 BFGS: 22 17:33:26 -219.770881 0.879405 BFGS: 23 17:33:26 -219.802107 0.820507 BFGS: 24 17:33:26 -219.837833 0.823025 BFGS: 25 17:33:27 -219.873765 0.825609 BFGS: 26 17:33:27 -219.911053 0.828110 BFGS: 27 17:33:27 -219.949426 0.830386 BFGS: 28 17:33:27 -219.986017 1.155543 BFGS: 29 17:33:27 -220.027146 0.907459 BFGS: 30 17:33:27 -220.066720 0.914825 BFGS: 31 17:33:27 -220.106882 0.897599 BFGS: 32 17:33:27 -220.147295 0.883991 BFGS: 33 17:33:27 -220.187894 0.870605 BFGS: 34 17:33:27 -220.228600 0.857492 BFGS: 35 17:33:27 -220.269348 0.844406 BFGS: 36 17:33:28 -220.310072 0.833992 BFGS: 37 17:33:28 -220.350709 0.829060 BFGS: 38 17:33:28 -220.391185 0.822867 BFGS: 39 17:33:28 -220.431434 0.815390 BFGS: 40 17:33:28 -220.471453 0.806555 BFGS: 41 17:33:28 -220.511192 0.796334 BFGS: 42 17:33:28 -220.550594 0.784720 BFGS: 43 17:33:28 -220.589599 0.774762 BFGS: 44 17:33:28 -220.628145 0.765251 BFGS: 45 17:33:29 -220.666169 0.754118 BFGS: 46 17:33:29 -220.703606 0.741364 BFGS: 47 17:33:29 -220.740393 0.726996 BFGS: 48 17:33:29 -220.776464 0.711025 BFGS: 49 17:33:29 -220.811753 0.693462 BFGS: 50 17:33:30 -220.846195 0.674323 BFGS: 51 17:33:30 -220.879722 0.653625 BFGS: 52 17:33:30 -220.912267 0.631391 BFGS: 53 17:33:30 -220.943761 0.607653 BFGS: 54 17:33:30 -220.974141 0.582473 BFGS: 55 17:33:31 -221.003345 0.555949 BFGS: 56 17:33:31 -221.031320 0.527860 BFGS: 57 17:33:31 -221.058047 0.497978 BFGS: 58 17:33:31 -221.083503 0.466316 BFGS: 59 17:33:31 -221.107610 0.433828 BFGS: 60 17:33:31 -221.130293 0.431180 BFGS: 61 17:33:31 -221.151482 0.428107 BFGS: 62 17:33:31 -221.171113 0.424568 BFGS: 63 17:33:31 -221.189127 0.420512 BFGS: 64 17:33:32 -221.205477 0.415877 BFGS: 65 17:33:32 -221.220130 0.410581 BFGS: 66 17:33:32 -221.233079 0.404516 BFGS: 67 17:33:33 -221.244351 0.397532 BFGS: 68 17:33:33 -221.254039 0.389411 BFGS: 69 17:33:33 -221.262344 0.379813 BFGS: 70 17:33:33 -221.269668 0.368184 BFGS: 71 17:33:33 -221.276783 0.353579 BFGS: 72 17:33:33 -221.285046 0.334464 BFGS: 73 17:33:34 -221.296452 0.308705 BFGS: 74 17:33:34 -221.313528 0.274285 BFGS: 75 17:33:34 -221.339488 0.338819 BFGS: 76 17:33:35 -221.368970 0.388973 BFGS: 77 17:33:35 -221.336927 3.124021 BFGS: 78 17:33:36 -221.429100 0.920417 BFGS: 79 17:33:36 -221.463243 0.460442 BFGS: 80 17:33:36 -221.489074 0.364651 BFGS: 81 17:33:37 -221.510788 0.336264 BFGS: 82 17:33:37 -221.527921 0.290518 BFGS: 83 17:33:37 -221.541259 0.238039 BFGS: 84 17:33:37 -221.548825 0.196613 BFGS: 85 17:33:38 -221.560327 0.273872 BFGS: 86 17:33:38 -221.566014 0.298844 BFGS: 87 17:33:38 -221.569230 0.252701 BFGS: 88 17:33:38 -221.572608 0.177356 BFGS: 89 17:33:39 -221.579307 0.181777 BFGS: 90 17:33:39 -221.589860 0.251529 BFGS: 91 17:33:40 -221.599326 0.255160 BFGS: 92 17:33:40 -221.608075 0.218581 BFGS: 93 17:33:40 -221.615363 0.155015 BFGS: 94 17:33:40 -221.620210 0.074147 BFGS: 95 17:33:41 -221.621534 0.037746 BFGS: 96 17:33:41 -221.621595 0.031801 BFGS: 97 17:33:41 -221.621629 0.025453 BFGS: 98 17:33:41 -221.621633 0.025875 BFGS: 99 17:33:41 -221.621637 0.025439 BFGS: 100 17:33:42 -221.621638 0.025836 BFGS: 101 17:33:42 -221.621639 0.025747 BFGS: 102 17:33:42 -221.621639 0.025932 BFGS: 103 17:33:42 -221.621642 0.026028 BFGS: 104 17:33:43 -221.621649 0.026250 BFGS: 105 17:33:43 -221.621667 0.031242 BFGS: 106 17:33:43 -221.621711 0.038882 BFGS: 107 17:33:43 -221.621823 0.049920 BFGS: 108 17:33:44 -221.622075 0.062525 BFGS: 109 17:33:44 -221.622543 0.068407 BFGS: 110 17:33:44 -221.623112 0.053010 BFGS: 111 17:33:44 -221.623450 0.021115 BFGS: 112 17:33:44 -221.623518 0.003956 BFGS: 113 17:33:45 -221.623522 0.001477 BFGS: 114 17:33:45 -221.623522 0.000382 BFGS: 115 17:33:45 -221.623522 0.000078 BFGS: 116 17:33:45 -221.623522 0.000010 BFGS: 117 17:33:45 -221.623522 0.000000 BFGS: 118 17:33:45 -221.623522 0.000000 BFGS: 119 17:33:46 -221.623522 0.000000 BFGS: 120 17:33:46 -221.623522 0.000000 BFGS: 121 17:33:46 -221.623522 0.000000 Minimization converged after 121 steps. Maximum force component: 9.279488656953918e-10 eV/Angstrom Maximum stress component: 3.420186477799531e-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 0.00000000e+00 4.85155791e-34] [1.00000000e+00 6.32702340e-01 2.64286953e-34] [3.67297660e-01 3.67297660e-01 5.46436382e-34] [3.67297660e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 3.67297660e-01 0.00000000e+00] [6.32702340e-01 6.32702340e-01 0.00000000e+00] [5.87669619e-01 4.12330381e-01 0.00000000e+00] [5.87669619e-01 1.75339238e-01 0.00000000e+00] [8.24660762e-01 4.12330381e-01 5.12990709e-35] [4.12330381e-01 5.87669619e-01 0.00000000e+00] [4.12330381e-01 8.24660762e-01 0.00000000e+00] [1.75339238e-01 5.87669619e-01 0.00000000e+00] [2.13603823e-01 7.86396177e-01 1.27543620e-35] [2.13603823e-01 4.27207646e-01 0.00000000e+00] [5.72792354e-01 7.86396177e-01 5.01766192e-35] [7.86396177e-01 2.13603823e-01 0.00000000e+00] [7.86396177e-01 5.72792354e-01 1.07989370e-35] [4.27207646e-01 2.13603823e-01 0.00000000e+00] [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([[13.390395110516522, 1.023244260299021e-17, 9.465199877023704e-37], [-6.695197555258261, 11.596422332418243, -6.040207662113465e-36], [-3.0202190584826564e-36, -3.071776548231299e-36, 3.5581742499591704]]) forces = [[-3.23854530e-11 -2.16984390e-29 4.67817427e-30] [ 1.61927265e-11 -2.80466250e-11 1.87126971e-30] [ 1.61927265e-11 2.80466250e-11 -1.87126971e-30] [ 3.23854530e-11 1.86491176e-29 -3.74253941e-30] [-1.61927265e-11 2.80466250e-11 5.61380912e-30] [-1.61927265e-11 -2.80466250e-11 1.23193813e-47] [-5.94142886e-10 3.43028555e-10 -1.49701577e-29] [-6.08454771e-26 -6.86057110e-10 2.99403153e-29] [ 5.94142886e-10 3.43028555e-10 -3.74253941e-29] [ 5.94142886e-10 -3.43028555e-10 7.48507883e-30] [-2.56879231e-26 6.86057110e-10 3.74253941e-29] [-5.94142886e-10 -3.43028555e-10 -3.74253941e-29] [-3.97876299e-11 2.29713988e-11 -1.38400364e-47] [-6.91296592e-27 -4.59427976e-11 -3.74253941e-30] [ 3.97876299e-11 2.29713988e-11 2.80690456e-30] [ 3.97876299e-11 -2.29713988e-11 3.74253941e-30] [ 1.50462841e-27 4.59427976e-11 -1.87126971e-30] [-3.97876299e-11 -2.29713988e-11 -2.57299585e-30] [ 8.03627291e-10 -4.63974433e-10 2.99403153e-29] [ 2.04824148e-26 9.27948866e-10 -2.99403153e-29] [-8.03627291e-10 -4.63974433e-10 -4.49104730e-29] [-8.03627291e-10 4.63974433e-10 4.86530124e-29] [-2.04824148e-26 -9.27948866e-10 3.74253941e-29] [ 8.03627291e-10 4.63974433e-10 3.74253941e-29] [-1.88349504e-10 9.77628748e-11 -1.59142211e-10] [ 9.50961887e-12 -2.11996893e-10 -1.59142211e-10] [ 1.78839885e-10 1.14234018e-10 -1.59142211e-10] [ 1.88349504e-10 -9.77628748e-11 -1.59142211e-10] [-9.50961887e-12 2.11996893e-10 -1.59142211e-10] [-1.78839885e-10 -1.14234018e-10 -1.59142211e-10] [ 1.78839885e-10 -1.14234018e-10 1.59142211e-10] [-1.88349504e-10 -9.77628748e-11 1.59142211e-10] [ 9.50961887e-12 2.11996893e-10 1.59142211e-10] [-1.78839885e-10 1.14234018e-10 1.59142211e-10] [ 1.88349504e-10 9.77628748e-11 1.59142211e-10] [-9.50961887e-12 -2.11996893e-10 1.59142211e-10]] stress = [ 5.87038784e-12 5.87038784e-12 3.42018648e-11 -1.27455311e-32 7.55416716e-49 -4.69867702e-28] energy per atom = -6.156208955968661 =============================================== 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