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 15:58:03 -453.089417 4.670489 BFGS: 1 15:58:03 -457.530970 2.007124 BFGS: 2 15:58:03 -459.588868 1.586345 BFGS: 3 15:58:03 -461.141179 1.436363 BFGS: 4 15:58:03 -461.560898 1.348434 BFGS: 5 15:58:04 -461.680010 1.310175 BFGS: 6 15:58:04 -461.828640 1.275451 BFGS: 7 15:58:04 -461.983404 1.247748 BFGS: 8 15:58:04 -462.144187 1.223590 BFGS: 9 15:58:04 -462.309471 1.202153 BFGS: 10 15:58:04 -462.478024 1.182710 BFGS: 11 15:58:04 -462.648901 1.164488 BFGS: 12 15:58:04 -462.821365 1.147004 BFGS: 13 15:58:04 -462.994841 1.130373 BFGS: 14 15:58:04 -463.168926 1.115449 BFGS: 15 15:58:04 -463.343272 1.102015 BFGS: 16 15:58:04 -463.517532 1.088565 BFGS: 17 15:58:04 -463.691292 1.074894 BFGS: 18 15:58:04 -463.864309 1.061607 BFGS: 19 15:58:04 -464.036415 1.048657 BFGS: 20 15:58:04 -464.207461 1.036017 BFGS: 21 15:58:04 -464.377346 1.023918 BFGS: 22 15:58:04 -464.545995 1.012370 BFGS: 23 15:58:04 -464.713386 1.001064 BFGS: 24 15:58:04 -464.879537 0.991112 BFGS: 25 15:58:04 -465.044407 0.981847 BFGS: 26 15:58:04 -465.207936 0.972423 BFGS: 27 15:58:04 -465.370067 0.962819 BFGS: 28 15:58:04 -465.530766 0.953130 BFGS: 29 15:58:04 -465.690088 0.943922 BFGS: 30 15:58:04 -465.848023 0.934853 BFGS: 31 15:58:04 -466.004573 0.925914 BFGS: 32 15:58:04 -466.159737 0.917096 BFGS: 33 15:58:04 -466.313521 0.908394 BFGS: 34 15:58:04 -466.465930 0.899805 BFGS: 35 15:58:04 -466.616969 0.891187 BFGS: 36 15:58:04 -466.766565 0.881817 BFGS: 37 15:58:04 -466.914713 0.872219 BFGS: 38 15:58:04 -467.061428 0.862683 BFGS: 39 15:58:04 -467.206699 0.853235 BFGS: 40 15:58:04 -467.350520 0.843888 BFGS: 41 15:58:04 -467.492893 0.834644 BFGS: 42 15:58:04 -467.633820 0.825503 BFGS: 43 15:58:04 -467.773307 0.816465 BFGS: 44 15:58:04 -467.911361 0.807528 BFGS: 45 15:58:04 -468.047991 0.798689 BFGS: 46 15:58:04 -468.183204 0.789947 BFGS: 47 15:58:04 -468.317011 0.781300 BFGS: 48 15:58:05 -468.449424 0.772745 BFGS: 49 15:58:05 -468.580453 0.764282 BFGS: 50 15:58:05 -468.710109 0.755908 BFGS: 51 15:58:05 -468.838368 0.747104 BFGS: 52 15:58:05 -468.965243 0.738483 BFGS: 53 15:58:05 -469.090765 0.729886 BFGS: 54 15:58:05 -469.214930 0.721321 BFGS: 55 15:58:05 -469.337703 0.712313 BFGS: 56 15:58:05 -469.459055 0.703403 BFGS: 57 15:58:05 -469.578938 0.693961 BFGS: 58 15:58:05 -469.697354 0.684456 BFGS: 59 15:58:05 -469.814297 0.675071 BFGS: 60 15:58:05 -469.929845 0.666544 BFGS: 61 15:58:05 -470.044037 0.657841 BFGS: 62 15:58:05 -470.156826 0.648835 BFGS: 63 15:58:05 -470.268231 0.639931 BFGS: 64 15:58:05 -470.378272 0.631289 BFGS: 65 15:58:05 -470.486946 0.622727 BFGS: 66 15:58:05 -470.594268 0.614400 BFGS: 67 15:58:05 -470.700242 0.606209 BFGS: 68 15:58:05 -470.804762 0.596882 BFGS: 69 15:58:05 -470.907749 0.587777 BFGS: 70 15:58:05 -471.009261 0.578902 BFGS: 71 15:58:05 -471.109322 0.570094 BFGS: 72 15:58:05 -471.207941 0.561362 BFGS: 73 15:58:05 -471.305129 0.552706 BFGS: 74 15:58:05 -471.400897 0.544126 BFGS: 75 15:58:05 -471.495256 0.535623 BFGS: 76 15:58:05 -471.588217 0.527207 BFGS: 77 15:58:05 -471.679823 0.519047 BFGS: 78 15:58:05 -471.770107 0.510777 BFGS: 79 15:58:05 -471.859129 0.502734 BFGS: 80 15:58:05 -471.946894 0.494771 BFGS: 81 15:58:05 -472.033406 0.486891 BFGS: 82 15:58:05 -472.118684 0.479284 BFGS: 83 15:58:05 -472.202736 0.471782 BFGS: 84 15:58:05 -472.285570 0.464356 BFGS: 85 15:58:05 -472.367196 0.457004 BFGS: 86 15:58:05 -472.447555 0.448755 BFGS: 87 15:58:05 -472.526664 0.441277 BFGS: 88 15:58:05 -472.604570 0.433785 BFGS: 89 15:58:05 -472.681270 0.426317 BFGS: 90 15:58:05 -472.756766 0.418904 BFGS: 91 15:58:06 -472.831065 0.411558 BFGS: 92 15:58:06 -472.904175 0.404283 BFGS: 93 15:58:06 -472.976104 0.397080 BFGS: 94 15:58:06 -473.046861 0.389948 BFGS: 95 15:58:06 -473.116455 0.382919 BFGS: 96 15:58:06 -473.184926 0.376226 BFGS: 97 15:58:06 -473.252303 0.369604 BFGS: 98 15:58:06 -473.318595 0.363052 BFGS: 99 15:58:06 -473.383813 0.356567 BFGS: 100 15:58:06 -473.447966 0.350151 BFGS: 101 15:58:06 -473.511064 0.343801 BFGS: 102 15:58:06 -473.573116 0.337516 BFGS: 103 15:58:06 -473.634133 0.331298 BFGS: 104 15:58:06 -473.694120 0.324914 BFGS: 105 15:58:06 -473.753023 0.318044 BFGS: 106 15:58:06 -473.811036 0.314080 BFGS: 107 15:58:06 -473.868304 0.310418 BFGS: 108 15:58:06 -473.924846 0.306806 BFGS: 109 15:58:06 -473.980684 0.303269 BFGS: 110 15:58:06 -474.035854 0.299952 BFGS: 111 15:58:06 -474.090376 0.296674 BFGS: 112 15:58:06 -474.144265 0.293420 BFGS: 113 15:58:06 -474.197539 0.290192 BFGS: 114 15:58:06 -474.250212 0.286904 BFGS: 115 15:58:06 -474.302228 0.283118 BFGS: 116 15:58:06 -474.353571 0.279334 BFGS: 117 15:58:06 -474.404243 0.275367 BFGS: 118 15:58:06 -474.454148 0.270898 BFGS: 119 15:58:06 -474.503266 0.266388 BFGS: 120 15:58:06 -474.551601 0.261890 BFGS: 121 15:58:06 -474.599161 0.257421 BFGS: 122 15:58:06 -474.645955 0.252990 BFGS: 123 15:58:06 -474.691992 0.248600 BFGS: 124 15:58:06 -474.737282 0.244251 BFGS: 125 15:58:06 -474.781834 0.239945 BFGS: 126 15:58:06 -474.825657 0.235681 BFGS: 127 15:58:06 -474.868760 0.231461 BFGS: 128 15:58:06 -474.911152 0.227283 BFGS: 129 15:58:06 -474.952841 0.223149 BFGS: 130 15:58:06 -474.993835 0.219059 BFGS: 131 15:58:06 -475.034144 0.215011 BFGS: 132 15:58:06 -475.073774 0.211007 BFGS: 133 15:58:06 -475.112735 0.207046 BFGS: 134 15:58:07 -475.151034 0.203128 BFGS: 135 15:58:07 -475.188679 0.199253 BFGS: 136 15:58:07 -475.225677 0.195422 BFGS: 137 15:58:07 -475.262014 0.191252 BFGS: 138 15:58:07 -475.297660 0.186957 BFGS: 139 15:58:07 -475.332623 0.182688 BFGS: 140 15:58:07 -475.366906 0.178465 BFGS: 141 15:58:07 -475.400513 0.174293 BFGS: 142 15:58:07 -475.433450 0.170174 BFGS: 143 15:58:07 -475.465722 0.166109 BFGS: 144 15:58:07 -475.497340 0.162176 BFGS: 145 15:58:07 -475.528325 0.158354 BFGS: 146 15:58:07 -475.558684 0.154587 BFGS: 147 15:58:07 -475.588427 0.150986 BFGS: 148 15:58:07 -475.617605 0.147625 BFGS: 149 15:58:07 -475.646234 0.144315 BFGS: 150 15:58:07 -475.674323 0.141054 BFGS: 151 15:58:07 -475.701877 0.137839 BFGS: 152 15:58:07 -475.728903 0.134670 BFGS: 153 15:58:07 -475.755408 0.131547 BFGS: 154 15:58:07 -475.781397 0.128469 BFGS: 155 15:58:07 -475.806887 0.125682 BFGS: 156 15:58:07 -475.831915 0.123095 BFGS: 157 15:58:07 -475.856468 0.120183 BFGS: 158 15:58:07 -475.880532 0.117317 BFGS: 159 15:58:07 -475.904117 0.114570 BFGS: 160 15:58:07 -475.927239 0.111893 BFGS: 161 15:58:07 -475.949870 0.108801 BFGS: 162 15:58:07 -475.971973 0.105596 BFGS: 163 15:58:07 -475.993550 0.102414 BFGS: 164 15:58:07 -476.014606 0.099277 BFGS: 165 15:58:07 -476.035147 0.096191 BFGS: 166 15:58:07 -476.055178 0.093201 BFGS: 167 15:58:07 -476.074729 0.090454 BFGS: 168 15:58:07 -476.093814 0.087756 BFGS: 169 15:58:07 -476.112439 0.085102 BFGS: 170 15:58:07 -476.130609 0.082490 BFGS: 171 15:58:07 -476.148325 0.081032 BFGS: 172 15:58:07 -476.165540 0.079686 BFGS: 173 15:58:07 -476.182245 0.078479 BFGS: 174 15:58:07 -476.198410 0.077334 BFGS: 175 15:58:07 -476.214039 0.076126 BFGS: 176 15:58:07 -476.229138 0.074866 BFGS: 177 15:58:08 -476.243725 0.073552 BFGS: 178 15:58:08 -476.257802 0.072043 BFGS: 179 15:58:08 -476.271276 0.070138 BFGS: 180 15:58:08 -476.284131 0.068250 BFGS: 181 15:58:08 -476.296399 0.066367 BFGS: 182 15:58:08 -476.308086 0.064444 BFGS: 183 15:58:08 -476.319194 0.062510 BFGS: 184 15:58:08 -476.329701 0.060598 BFGS: 185 15:58:08 -476.339608 0.058609 BFGS: 186 15:58:08 -476.348918 0.056544 BFGS: 187 15:58:08 -476.357634 0.054404 BFGS: 188 15:58:08 -476.365739 0.052050 BFGS: 189 15:58:08 -476.373173 0.049535 BFGS: 190 15:58:08 -476.379938 0.046907 BFGS: 191 15:58:08 -476.386034 0.044155 BFGS: 192 15:58:08 -476.391464 0.041265 BFGS: 193 15:58:08 -476.396229 0.038223 BFGS: 194 15:58:08 -476.400330 0.035008 BFGS: 195 15:58:08 -476.403769 0.031592 BFGS: 196 15:58:08 -476.406544 0.027931 BFGS: 197 15:58:08 -476.408655 0.023956 BFGS: 198 15:58:08 -476.410100 0.019532 BFGS: 199 15:58:08 -476.410877 0.014328 BFGS: 200 15:58:08 -476.411052 0.010788 BFGS: 201 15:58:08 -476.411154 0.008434 BFGS: 202 15:58:08 -476.411361 0.003384 BFGS: 203 15:58:08 -476.411436 0.001144 BFGS: 204 15:58:08 -476.411463 0.000542 BFGS: 205 15:58:08 -476.411464 0.000090 BFGS: 206 15:58:08 -476.411464 0.000044 BFGS: 207 15:58:08 -476.411464 0.000018 BFGS: 208 15:58:08 -476.411464 0.000002 BFGS: 209 15:58:08 -476.411464 0.000000 BFGS: 210 15:58:08 -476.411464 0.000000 Minimization converged after 210 steps. Maximum force component: 6.011234614100351e-09 eV/Angstrom Maximum stress component: 7.693497073799062e-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 6.28916947e-35] [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([[12.249184592879693, -8.649952043551439e-32, 2.4384904314260114e-33], [1.0590460655353615e-32, 12.249184592879693, -3.9983956494970395e-18], [-1.3859583771366519e-33, -3.998395649497029e-18, 12.249184592879693]]) forces = [[-4.52948571e-31 1.84532155e-09 1.84532155e-09] [-1.00655238e-31 -1.84532155e-09 1.84532155e-09] [-3.01965714e-31 1.84532155e-09 -1.84532155e-09] [ 2.01310476e-31 -1.84532155e-09 -1.84532155e-09] [ 1.84532155e-09 -6.02100757e-28 1.84532155e-09] [ 1.84532155e-09 6.02553705e-28 -1.84532155e-09] [-1.84532155e-09 -6.02352395e-28 1.84532155e-09] [-1.84532155e-09 6.02276903e-28 -1.84532155e-09] [ 1.84532155e-09 1.84532155e-09 -6.02956326e-28] [-1.84532155e-09 1.84532155e-09 -6.02151084e-28] [ 1.84532155e-09 -1.84532155e-09 6.02352395e-28] [-1.84532155e-09 -1.84532155e-09 6.02352395e-28] [-5.53603809e-31 1.84532155e-09 1.84532155e-09] [ 2.51638095e-31 -1.84532155e-09 1.84532155e-09] [-1.50982857e-31 1.84532155e-09 -1.84532155e-09] [-2.01310476e-31 -1.84532155e-09 -1.84532155e-09] [ 1.84532155e-09 -6.02956326e-28 1.84532155e-09] [ 1.84532155e-09 6.02755016e-28 -1.84532155e-09] [-1.84532155e-09 -6.02453050e-28 1.84532155e-09] [-1.84532155e-09 6.02352395e-28 -1.84532155e-09] [ 1.84532155e-09 1.84532155e-09 -6.02761307e-28] [-1.84532155e-09 1.84532155e-09 -6.02000101e-28] [ 1.84532155e-09 -1.84532155e-09 6.02352395e-28] [-1.84532155e-09 -1.84532155e-09 6.02251739e-28] [-4.83145142e-30 -6.01123461e-09 6.01123461e-09] [ 3.01965714e-30 6.01123461e-09 6.01123461e-09] [-4.98872523e-30 -6.01123461e-09 -6.01123461e-09] [ 7.24717713e-30 6.01123461e-09 -6.01123461e-09] [ 6.01123461e-09 1.95615614e-27 -6.01123461e-09] [ 6.01123461e-09 -1.94770110e-27 6.01123461e-09] [-6.01123461e-09 1.96219545e-27 -6.01123461e-09] [-6.01123461e-09 -1.98433961e-27 6.01123461e-09] [-6.01123461e-09 6.01123461e-09 -1.94850634e-27] [ 6.01123461e-09 6.01123461e-09 -1.97668981e-27] [-6.01123461e-09 -6.01123461e-09 1.95333779e-27] [ 6.01123461e-09 -6.01123461e-09 1.98635271e-27] [-6.01123461e-09 1.97850160e-27 -6.01123461e-09] [ 6.01123461e-09 1.94448013e-27 -6.01123461e-09] [-6.01123461e-09 -1.98957368e-27 6.01123461e-09] [ 6.01123461e-09 -1.94911027e-27 6.01123461e-09] [-8.05241904e-31 6.01123461e-09 6.01123461e-09] [-5.23407237e-30 6.01123461e-09 -6.01123461e-09] [-6.84455618e-30 -6.01123461e-09 6.01123461e-09] [-1.36891124e-29 -6.01123461e-09 -6.01123461e-09] [ 6.01123461e-09 -6.01123461e-09 1.99661955e-27] [ 6.01123461e-09 6.01123461e-09 -1.97668981e-27] [-6.01123461e-09 -6.01123461e-09 1.95253255e-27] [-6.01123461e-09 6.01123461e-09 -1.93320675e-27] [ 2.41572571e-30 2.42474704e-09 -2.42474704e-09] [ 6.34127999e-30 -2.42474704e-09 -2.42474704e-09] [-7.64979809e-30 2.42474704e-09 2.42474704e-09] [ 4.02620952e-31 -2.42474704e-09 2.42474704e-09] [-2.42474704e-09 -8.01428962e-28 2.42474704e-09] [-2.42474704e-09 7.91086637e-28 -2.42474704e-09] [ 2.42474704e-09 -7.92697121e-28 2.42474704e-09] [ 2.42474704e-09 7.97125951e-28 -2.42474704e-09] [ 2.42474704e-09 -2.42474704e-09 7.91086637e-28] [-2.42474704e-09 -2.42474704e-09 7.87865669e-28] [ 2.42474704e-09 2.42474704e-09 -7.93703673e-28] [-2.42474704e-09 2.42474704e-09 -8.05580991e-28] [ 2.42474704e-09 -7.96018743e-28 2.42474704e-09] [-2.42474704e-09 -8.07594096e-28 2.42474704e-09] [ 2.42474704e-09 7.86255185e-28 -2.42474704e-09] [-2.42474704e-09 8.08801959e-28 -2.42474704e-09] [ 2.41572571e-30 -2.42474704e-09 -2.42474704e-09] [ 3.74940761e-30 -2.42474704e-09 2.42474704e-09] [ 1.30851809e-30 2.42474704e-09 -2.42474704e-09] [-1.61048381e-30 2.42474704e-09 2.42474704e-09] [-2.42474704e-09 2.42474704e-09 -7.77598835e-28] [-2.42474704e-09 -2.42474704e-09 7.79410629e-28] [ 2.42474704e-09 2.42474704e-09 -7.93099741e-28] [ 2.42474704e-09 -2.42474704e-09 8.07688460e-28]] stress = [ 7.69349707e-11 7.69349707e-11 7.69349707e-11 -3.90270880e-28 -4.48946748e-60 -7.33466007e-60] energy per atom = -6.616825893172588 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0