element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_211_hi_i Parameter names: ['a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7706', '0.63443966', '0.16308402', '0.62664231'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0.63443966 0.63443966] [0.25 0.16308402 0.33691598] [0.25 0.62664231 0.87335769]] spacegroup = 211 cell = [[10.7706, 0, 0], [0, 10.7706, 0], [0, 0, 10.7706]] ========================================= Step Time Energy fmax BFGS: 0 16:19:36 -453.089417 4.670489 BFGS: 1 16:19:36 -457.530970 2.007124 BFGS: 2 16:19:36 -459.588868 1.586345 BFGS: 3 16:19:36 -461.141179 1.436363 BFGS: 4 16:19:36 -461.560898 1.348434 BFGS: 5 16:19:36 -461.680010 1.310175 BFGS: 6 16:19:36 -461.828640 1.275451 BFGS: 7 16:19:36 -461.983404 1.247748 BFGS: 8 16:19:36 -462.144187 1.223590 BFGS: 9 16:19:36 -462.309471 1.202153 BFGS: 10 16:19:37 -462.478024 1.182710 BFGS: 11 16:19:37 -462.648901 1.164488 BFGS: 12 16:19:37 -462.821365 1.147004 BFGS: 13 16:19:37 -462.994841 1.130373 BFGS: 14 16:19:37 -463.168926 1.115449 BFGS: 15 16:19:37 -463.343272 1.102015 BFGS: 16 16:19:37 -463.517532 1.088565 BFGS: 17 16:19:37 -463.691292 1.074894 BFGS: 18 16:19:38 -463.864309 1.061607 BFGS: 19 16:19:38 -464.036415 1.048657 BFGS: 20 16:19:38 -464.207461 1.036017 BFGS: 21 16:19:38 -464.377346 1.023918 BFGS: 22 16:19:38 -464.545995 1.012370 BFGS: 23 16:19:39 -464.713386 1.001064 BFGS: 24 16:19:39 -464.879537 0.991112 BFGS: 25 16:19:39 -465.044407 0.981847 BFGS: 26 16:19:39 -465.207936 0.972423 BFGS: 27 16:19:40 -465.370067 0.962819 BFGS: 28 16:19:40 -465.530766 0.953130 BFGS: 29 16:19:40 -465.690088 0.943922 BFGS: 30 16:19:40 -465.848023 0.934853 BFGS: 31 16:19:41 -466.004573 0.925914 BFGS: 32 16:19:41 -466.159737 0.917096 BFGS: 33 16:19:41 -466.313521 0.908394 BFGS: 34 16:19:41 -466.465930 0.899805 BFGS: 35 16:19:41 -466.616969 0.891187 BFGS: 36 16:19:42 -466.766565 0.881817 BFGS: 37 16:19:42 -466.914713 0.872219 BFGS: 38 16:19:42 -467.061428 0.862683 BFGS: 39 16:19:42 -467.206699 0.853235 BFGS: 40 16:19:42 -467.350520 0.843888 BFGS: 41 16:19:42 -467.492893 0.834644 BFGS: 42 16:19:43 -467.633820 0.825503 BFGS: 43 16:19:43 -467.773307 0.816465 BFGS: 44 16:19:43 -467.911361 0.807528 BFGS: 45 16:19:43 -468.047991 0.798689 BFGS: 46 16:19:43 -468.183204 0.789947 BFGS: 47 16:19:44 -468.317011 0.781300 BFGS: 48 16:19:44 -468.449424 0.772745 BFGS: 49 16:19:44 -468.580453 0.764282 BFGS: 50 16:19:44 -468.710109 0.755908 BFGS: 51 16:19:45 -468.838368 0.747104 BFGS: 52 16:19:45 -468.965243 0.738483 BFGS: 53 16:19:45 -469.090765 0.729886 BFGS: 54 16:19:45 -469.214930 0.721321 BFGS: 55 16:19:45 -469.337703 0.712313 BFGS: 56 16:19:45 -469.459055 0.703403 BFGS: 57 16:19:45 -469.578938 0.693961 BFGS: 58 16:19:45 -469.697354 0.684456 BFGS: 59 16:19:46 -469.814297 0.675071 BFGS: 60 16:19:46 -469.929845 0.666544 BFGS: 61 16:19:46 -470.044037 0.657841 BFGS: 62 16:19:46 -470.156826 0.648835 BFGS: 63 16:19:46 -470.268231 0.639931 BFGS: 64 16:19:46 -470.378272 0.631289 BFGS: 65 16:19:46 -470.486946 0.622727 BFGS: 66 16:19:46 -470.594268 0.614400 BFGS: 67 16:19:47 -470.700242 0.606209 BFGS: 68 16:19:47 -470.804762 0.596882 BFGS: 69 16:19:47 -470.907749 0.587777 BFGS: 70 16:19:47 -471.009261 0.578902 BFGS: 71 16:19:47 -471.109322 0.570094 BFGS: 72 16:19:47 -471.207941 0.561362 BFGS: 73 16:19:47 -471.305129 0.552706 BFGS: 74 16:19:48 -471.400897 0.544126 BFGS: 75 16:19:48 -471.495256 0.535623 BFGS: 76 16:19:48 -471.588217 0.527207 BFGS: 77 16:19:48 -471.679823 0.519047 BFGS: 78 16:19:48 -471.770107 0.510777 BFGS: 79 16:19:48 -471.859129 0.502734 BFGS: 80 16:19:48 -471.946894 0.494771 BFGS: 81 16:19:48 -472.033406 0.486891 BFGS: 82 16:19:49 -472.118684 0.479284 BFGS: 83 16:19:49 -472.202736 0.471782 BFGS: 84 16:19:49 -472.285570 0.464356 BFGS: 85 16:19:49 -472.367196 0.457004 BFGS: 86 16:19:49 -472.447555 0.448755 BFGS: 87 16:19:49 -472.526664 0.441277 BFGS: 88 16:19:49 -472.604570 0.433785 BFGS: 89 16:19:49 -472.681270 0.426317 BFGS: 90 16:19:49 -472.756766 0.418904 BFGS: 91 16:19:49 -472.831065 0.411558 BFGS: 92 16:19:49 -472.904175 0.404283 BFGS: 93 16:19:49 -472.976104 0.397080 BFGS: 94 16:19:49 -473.046861 0.389948 BFGS: 95 16:19:49 -473.116455 0.382919 BFGS: 96 16:19:49 -473.184926 0.376226 BFGS: 97 16:19:49 -473.252303 0.369604 BFGS: 98 16:19:50 -473.318595 0.363052 BFGS: 99 16:19:50 -473.383813 0.356567 BFGS: 100 16:19:50 -473.447966 0.350151 BFGS: 101 16:19:50 -473.511064 0.343801 BFGS: 102 16:19:50 -473.573116 0.337516 BFGS: 103 16:19:50 -473.634133 0.331298 BFGS: 104 16:19:50 -473.694120 0.324914 BFGS: 105 16:19:50 -473.753023 0.318044 BFGS: 106 16:19:50 -473.811036 0.314080 BFGS: 107 16:19:50 -473.868304 0.310418 BFGS: 108 16:19:50 -473.924846 0.306806 BFGS: 109 16:19:50 -473.980684 0.303269 BFGS: 110 16:19:50 -474.035854 0.299952 BFGS: 111 16:19:50 -474.090376 0.296674 BFGS: 112 16:19:50 -474.144265 0.293420 BFGS: 113 16:19:50 -474.197539 0.290192 BFGS: 114 16:19:50 -474.250212 0.286904 BFGS: 115 16:19:50 -474.302228 0.283118 BFGS: 116 16:19:50 -474.353571 0.279334 BFGS: 117 16:19:50 -474.404243 0.275367 BFGS: 118 16:19:50 -474.454148 0.270898 BFGS: 119 16:19:51 -474.503266 0.266388 BFGS: 120 16:19:51 -474.551601 0.261890 BFGS: 121 16:19:51 -474.599161 0.257421 BFGS: 122 16:19:51 -474.645955 0.252990 BFGS: 123 16:19:51 -474.691992 0.248600 BFGS: 124 16:19:51 -474.737282 0.244251 BFGS: 125 16:19:51 -474.781834 0.239945 BFGS: 126 16:19:51 -474.825657 0.235681 BFGS: 127 16:19:51 -474.868760 0.231461 BFGS: 128 16:19:51 -474.911152 0.227283 BFGS: 129 16:19:51 -474.952841 0.223149 BFGS: 130 16:19:51 -474.993835 0.219059 BFGS: 131 16:19:51 -475.034144 0.215011 BFGS: 132 16:19:51 -475.073774 0.211007 BFGS: 133 16:19:51 -475.112735 0.207046 BFGS: 134 16:19:51 -475.151034 0.203128 BFGS: 135 16:19:51 -475.188679 0.199253 BFGS: 136 16:19:51 -475.225677 0.195422 BFGS: 137 16:19:51 -475.262014 0.191252 BFGS: 138 16:19:51 -475.297660 0.186957 BFGS: 139 16:19:51 -475.332623 0.182688 BFGS: 140 16:19:51 -475.366906 0.178465 BFGS: 141 16:19:51 -475.400513 0.174293 BFGS: 142 16:19:51 -475.433450 0.170174 BFGS: 143 16:19:51 -475.465722 0.166109 BFGS: 144 16:19:51 -475.497340 0.162176 BFGS: 145 16:19:51 -475.528325 0.158354 BFGS: 146 16:19:52 -475.558684 0.154587 BFGS: 147 16:19:52 -475.588427 0.150986 BFGS: 148 16:19:52 -475.617605 0.147625 BFGS: 149 16:19:52 -475.646234 0.144315 BFGS: 150 16:19:52 -475.674323 0.141054 BFGS: 151 16:19:52 -475.701877 0.137839 BFGS: 152 16:19:52 -475.728903 0.134670 BFGS: 153 16:19:52 -475.755408 0.131547 BFGS: 154 16:19:52 -475.781397 0.128469 BFGS: 155 16:19:52 -475.806887 0.125682 BFGS: 156 16:19:52 -475.831915 0.123095 BFGS: 157 16:19:52 -475.856468 0.120183 BFGS: 158 16:19:52 -475.880532 0.117317 BFGS: 159 16:19:52 -475.904117 0.114570 BFGS: 160 16:19:52 -475.927239 0.111893 BFGS: 161 16:19:52 -475.949870 0.108801 BFGS: 162 16:19:52 -475.971973 0.105596 BFGS: 163 16:19:52 -475.993550 0.102414 BFGS: 164 16:19:52 -476.014606 0.099277 BFGS: 165 16:19:52 -476.035147 0.096191 BFGS: 166 16:19:52 -476.055178 0.093201 BFGS: 167 16:19:52 -476.074729 0.090454 BFGS: 168 16:19:52 -476.093814 0.087756 BFGS: 169 16:19:53 -476.112439 0.085102 BFGS: 170 16:19:53 -476.130609 0.082490 BFGS: 171 16:19:53 -476.148325 0.081032 BFGS: 172 16:19:53 -476.165540 0.079686 BFGS: 173 16:19:54 -476.182245 0.078479 BFGS: 174 16:19:54 -476.198410 0.077334 BFGS: 175 16:19:54 -476.214039 0.076126 BFGS: 176 16:19:54 -476.229138 0.074866 BFGS: 177 16:19:54 -476.243725 0.073552 BFGS: 178 16:19:54 -476.257802 0.072043 BFGS: 179 16:19:55 -476.271276 0.070138 BFGS: 180 16:19:55 -476.284131 0.068250 BFGS: 181 16:19:55 -476.296399 0.066367 BFGS: 182 16:19:55 -476.308086 0.064444 BFGS: 183 16:19:55 -476.319194 0.062510 BFGS: 184 16:19:55 -476.329701 0.060598 BFGS: 185 16:19:56 -476.339608 0.058609 BFGS: 186 16:19:56 -476.348918 0.056544 BFGS: 187 16:19:56 -476.357634 0.054404 BFGS: 188 16:19:56 -476.365739 0.052050 BFGS: 189 16:19:56 -476.373173 0.049535 BFGS: 190 16:19:56 -476.379938 0.046907 BFGS: 191 16:19:56 -476.386034 0.044155 BFGS: 192 16:19:57 -476.391464 0.041265 BFGS: 193 16:19:57 -476.396229 0.038223 BFGS: 194 16:19:57 -476.400330 0.035008 BFGS: 195 16:19:57 -476.403769 0.031592 BFGS: 196 16:19:57 -476.406544 0.027931 BFGS: 197 16:19:57 -476.408655 0.023956 BFGS: 198 16:19:58 -476.410100 0.019532 BFGS: 199 16:19:58 -476.410877 0.014328 BFGS: 200 16:19:58 -476.411052 0.010788 BFGS: 201 16:19:58 -476.411154 0.008434 BFGS: 202 16:19:59 -476.411361 0.003384 BFGS: 203 16:19:59 -476.411436 0.001144 BFGS: 204 16:19:59 -476.411463 0.000542 BFGS: 205 16:19:59 -476.411464 0.000090 BFGS: 206 16:20:00 -476.411464 0.000044 BFGS: 207 16:20:00 -476.411464 0.000018 BFGS: 208 16:20:00 -476.411464 0.000002 BFGS: 209 16:20:00 -476.411464 0.000000 BFGS: 210 16:20:00 -476.411464 0.000000 Minimization converged after 210 steps. Maximum force component: 6.011280042370148e-09 eV/Angstrom Maximum stress component: 7.693427621941916e-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', '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 = [[0.00000000e+00 6.45042791e-01 6.45042791e-01] [0.00000000e+00 3.54957209e-01 6.45042791e-01] [0.00000000e+00 6.45042791e-01 3.54957209e-01] [0.00000000e+00 3.54957209e-01 3.54957209e-01] [6.45042791e-01 0.00000000e+00 6.45042791e-01] [6.45042791e-01 0.00000000e+00 3.54957209e-01] [3.54957209e-01 8.24632258e-17 6.45042791e-01] [3.54957209e-01 0.00000000e+00 3.54957209e-01] [6.45042791e-01 6.45042791e-01 0.00000000e+00] [3.54957209e-01 6.45042791e-01 0.00000000e+00] [6.45042791e-01 3.54957209e-01 0.00000000e+00] [3.54957209e-01 3.54957209e-01 8.24632258e-17] [5.00000000e-01 1.45042791e-01 1.45042791e-01] [5.00000000e-01 8.54957209e-01 1.45042791e-01] [5.00000000e-01 1.45042791e-01 8.54957209e-01] [5.00000000e-01 8.54957209e-01 8.54957209e-01] [1.45042791e-01 5.00000000e-01 1.45042791e-01] [1.45042791e-01 5.00000000e-01 8.54957209e-01] [8.54957209e-01 5.00000000e-01 1.45042791e-01] [8.54957209e-01 5.00000000e-01 8.54957209e-01] [1.45042791e-01 1.45042791e-01 5.00000000e-01] [8.54957209e-01 1.45042791e-01 5.00000000e-01] [1.45042791e-01 8.54957209e-01 5.00000000e-01] [8.54957209e-01 8.54957209e-01 5.00000000e-01] [2.50000000e-01 1.70936067e-01 3.29063933e-01] [7.50000000e-01 8.29063933e-01 3.29063933e-01] [7.50000000e-01 1.70936067e-01 6.70936067e-01] [2.50000000e-01 8.29063933e-01 6.70936067e-01] [3.29063933e-01 2.50000000e-01 1.70936067e-01] [3.29063933e-01 7.50000000e-01 8.29063933e-01] [6.70936067e-01 7.50000000e-01 1.70936067e-01] [6.70936067e-01 2.50000000e-01 8.29063933e-01] [1.70936067e-01 3.29063933e-01 2.50000000e-01] [8.29063933e-01 3.29063933e-01 7.50000000e-01] [1.70936067e-01 6.70936067e-01 7.50000000e-01] [8.29063933e-01 6.70936067e-01 2.50000000e-01] [1.70936067e-01 2.50000000e-01 6.70936067e-01] [8.29063933e-01 7.50000000e-01 6.70936067e-01] [1.70936067e-01 7.50000000e-01 3.29063933e-01] [8.29063933e-01 2.50000000e-01 3.29063933e-01] [2.50000000e-01 3.29063933e-01 8.29063933e-01] [7.50000000e-01 3.29063933e-01 1.70936067e-01] [7.50000000e-01 6.70936067e-01 8.29063933e-01] [2.50000000e-01 6.70936067e-01 1.70936067e-01] [3.29063933e-01 1.70936067e-01 7.50000000e-01] [3.29063933e-01 8.29063933e-01 2.50000000e-01] [6.70936067e-01 1.70936067e-01 2.50000000e-01] [6.70936067e-01 8.29063933e-01 7.50000000e-01] [2.50000000e-01 6.49190619e-01 8.50809381e-01] [7.50000000e-01 3.50809381e-01 8.50809381e-01] [7.50000000e-01 6.49190619e-01 1.49190619e-01] [2.50000000e-01 3.50809381e-01 1.49190619e-01] [8.50809381e-01 2.50000000e-01 6.49190619e-01] [8.50809381e-01 7.50000000e-01 3.50809381e-01] [1.49190619e-01 7.50000000e-01 6.49190619e-01] [1.49190619e-01 2.50000000e-01 3.50809381e-01] [6.49190619e-01 8.50809381e-01 2.50000000e-01] [3.50809381e-01 8.50809381e-01 7.50000000e-01] [6.49190619e-01 1.49190619e-01 7.50000000e-01] [3.50809381e-01 1.49190619e-01 2.50000000e-01] [6.49190619e-01 2.50000000e-01 1.49190619e-01] [3.50809381e-01 7.50000000e-01 1.49190619e-01] [6.49190619e-01 7.50000000e-01 8.50809381e-01] [3.50809381e-01 2.50000000e-01 8.50809381e-01] [2.50000000e-01 8.50809381e-01 3.50809381e-01] [7.50000000e-01 8.50809381e-01 6.49190619e-01] [7.50000000e-01 1.49190619e-01 3.50809381e-01] [2.50000000e-01 1.49190619e-01 6.49190619e-01] [8.50809381e-01 6.49190619e-01 7.50000000e-01] [8.50809381e-01 3.50809381e-01 2.50000000e-01] [1.49190619e-01 6.49190619e-01 2.50000000e-01] [1.49190619e-01 3.50809381e-01 7.50000000e-01]] cellpar = Cell([[12.249184592879695, 1.2398163655988925e-31, 5.916797242816591e-32], [7.034703501521129e-32, 12.249184592879695, -1.3543650780615022e-17], [-3.7062452220916396e-32, -1.3543650780614982e-17, 12.249184592879695]]) forces = [[ 6.03931428e-31 1.84532073e-09 1.84532073e-09] [ 1.10720762e-30 -1.84532073e-09 1.84532073e-09] [ 1.05688000e-30 1.84532073e-09 -1.84532073e-09] [-5.03276190e-32 -1.84532073e-09 -1.84532073e-09] [ 1.84532073e-09 -2.03946349e-27 1.84532073e-09] [ 1.84532073e-09 2.04200189e-27 -1.84532073e-09] [-1.84532073e-09 -2.04038039e-27 1.84532073e-09] [-1.84532073e-09 2.04148760e-27 -1.84532073e-09] [ 1.84532073e-09 1.84532073e-09 -2.03988970e-27] [-1.84532073e-09 1.84532073e-09 -2.03997777e-27] [ 1.84532073e-09 -1.84532073e-09 2.04046218e-27] [-1.84532073e-09 -1.84532073e-09 2.03965064e-27] [ 8.05241904e-31 1.84532073e-09 1.84532073e-09] [ 1.00655238e-30 -1.84532073e-09 1.84532073e-09] [ 1.00655238e-30 1.84532073e-09 -1.84532073e-09] [-5.01427097e-42 -1.84532073e-09 -1.84532073e-09] [ 1.84532073e-09 -2.03952482e-27 1.84532073e-09] [ 1.84532073e-09 2.04194055e-27 -1.84532073e-09] [-1.84532073e-09 -2.04033007e-27 1.84532073e-09] [-1.84532073e-09 2.04143727e-27 -1.84532073e-09] [ 1.84532073e-09 1.84532073e-09 -2.03992744e-27] [-1.84532073e-09 1.84532073e-09 -2.03992744e-27] [ 1.84532073e-09 -1.84532073e-09 2.04033007e-27] [-1.84532073e-09 -1.84532073e-09 2.03952482e-27] [ 5.31459657e-29 -6.01128004e-09 6.01128004e-09] [ 1.61048381e-29 6.01128004e-09 6.01128004e-09] [-5.35485866e-29 -6.01128004e-09 -6.01128004e-09] [-3.22096762e-30 6.01128004e-09 -6.01128004e-09] [ 6.01128004e-09 6.56762485e-27 -6.01128004e-09] [ 6.01128004e-09 -6.60305549e-27 6.01128004e-09] [-6.01128004e-09 6.69163210e-27 -6.01128004e-09] [-6.01128004e-09 -6.69646355e-27 6.01128004e-09] [-6.01128004e-09 6.01128004e-09 -6.60466597e-27] [ 6.01128004e-09 6.01128004e-09 -6.68559279e-27] [-6.01128004e-09 -6.01128004e-09 6.58775589e-27] [ 6.01128004e-09 -6.01128004e-09 6.68519016e-27] [-6.01128004e-09 6.69163210e-27 -6.01128004e-09] [ 6.01128004e-09 6.59661355e-27 -6.01128004e-09] [-6.01128004e-09 -6.62077081e-27 6.01128004e-09] [ 6.01128004e-09 -6.65142033e-27 6.01128004e-09] [ 1.44943543e-29 6.01128004e-09 6.01128004e-09] [ 2.57677409e-29 6.01128004e-09 -6.01128004e-09] [ 2.18421866e-29 -6.01128004e-09 6.01128004e-09] [-1.61048381e-30 -6.01128004e-09 -6.01128004e-09] [ 6.01128004e-09 -6.01128004e-09 6.67190367e-27] [ 6.01128004e-09 6.01128004e-09 -6.65298049e-27] [-6.01128004e-09 -6.01128004e-09 6.63365468e-27] [-6.01128004e-09 6.01128004e-09 -6.61754984e-27] [ 2.57677409e-29 2.42471342e-09 -2.42471342e-09] [ 2.26474285e-29 -2.42471342e-09 -2.42471342e-09] [ 3.22096762e-30 2.42471342e-09 2.42471342e-09] [ 2.09362895e-29 -2.42471342e-09 2.42471342e-09] [-2.42471342e-09 -2.67018155e-27 2.42471342e-09] [-2.42471342e-09 2.63746860e-27 -2.42471342e-09] [ 2.42471342e-09 -2.65840489e-27 2.42471342e-09] [ 2.42471342e-09 2.68900408e-27 -2.42471342e-09] [ 2.42471342e-09 -2.42471342e-09 2.66484682e-27] [-2.42471342e-09 -2.42471342e-09 2.68497787e-27] [ 2.42471342e-09 2.42471342e-09 -2.68054904e-27] [-2.42471342e-09 2.42471342e-09 -2.69705650e-27] [ 2.42471342e-09 -2.74215004e-27 2.42471342e-09] [-2.42471342e-09 -2.65196295e-27 2.42471342e-09] [ 2.42471342e-09 2.70832988e-27 -2.42471342e-09] [-2.42471342e-09 2.63303977e-27 -2.42471342e-09] [ 4.34830628e-29 -2.42471342e-09 -2.42471342e-09] [ 3.14044342e-29 -2.42471342e-09 2.42471342e-09] [-5.23407237e-30 2.42471342e-09 -2.42471342e-09] [-2.41572571e-29 2.42471342e-09 2.42471342e-09] [-2.42471342e-09 2.42471342e-09 -2.73590942e-27] [-2.42471342e-09 -2.42471342e-09 2.74537101e-27] [ 2.42471342e-09 2.42471342e-09 -2.66484682e-27] [ 2.42471342e-09 -2.42471342e-09 2.66323634e-27]] stress = [ 7.69342762e-11 7.69342762e-11 7.69342762e-11 -5.82612729e-28 1.09532963e-34 -6.09841012e-52] energy per atom = -6.616825893172599 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0