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 14:59:46 -453.089417 4.6705 BFGS: 1 14:59:46 -457.530970 2.0071 BFGS: 2 14:59:46 -459.588868 1.5863 BFGS: 3 14:59:46 -461.141179 1.4364 BFGS: 4 14:59:47 -461.560898 1.3484 BFGS: 5 14:59:47 -461.680010 1.3102 BFGS: 6 14:59:47 -461.828640 1.2755 BFGS: 7 14:59:47 -461.983404 1.2477 BFGS: 8 14:59:47 -462.144187 1.2236 BFGS: 9 14:59:47 -462.309471 1.2022 BFGS: 10 14:59:47 -462.478024 1.1827 BFGS: 11 14:59:48 -462.648901 1.1645 BFGS: 12 14:59:48 -462.821365 1.1470 BFGS: 13 14:59:48 -462.994841 1.1304 BFGS: 14 14:59:48 -463.168926 1.1154 BFGS: 15 14:59:48 -463.343272 1.1020 BFGS: 16 14:59:48 -463.517532 1.0886 BFGS: 17 14:59:48 -463.691292 1.0749 BFGS: 18 14:59:48 -463.864309 1.0616 BFGS: 19 14:59:48 -464.036415 1.0487 BFGS: 20 14:59:49 -464.207461 1.0360 BFGS: 21 14:59:49 -464.377346 1.0239 BFGS: 22 14:59:49 -464.545995 1.0124 BFGS: 23 14:59:49 -464.713386 1.0011 BFGS: 24 14:59:49 -464.879537 0.9911 BFGS: 25 14:59:49 -465.044407 0.9818 BFGS: 26 14:59:49 -465.207936 0.9724 BFGS: 27 14:59:49 -465.370067 0.9628 BFGS: 28 14:59:49 -465.530766 0.9531 BFGS: 29 14:59:49 -465.690088 0.9439 BFGS: 30 14:59:49 -465.848023 0.9349 BFGS: 31 14:59:49 -466.004573 0.9259 BFGS: 32 14:59:49 -466.159737 0.9171 BFGS: 33 14:59:49 -466.313521 0.9084 BFGS: 34 14:59:49 -466.465930 0.8998 BFGS: 35 14:59:49 -466.616969 0.8912 BFGS: 36 14:59:49 -466.766565 0.8818 BFGS: 37 14:59:49 -466.914713 0.8722 BFGS: 38 14:59:49 -467.061428 0.8627 BFGS: 39 14:59:49 -467.206699 0.8532 BFGS: 40 14:59:49 -467.350520 0.8439 BFGS: 41 14:59:49 -467.492893 0.8346 BFGS: 42 14:59:49 -467.633820 0.8255 BFGS: 43 14:59:49 -467.773307 0.8165 BFGS: 44 14:59:50 -467.911361 0.8075 BFGS: 45 14:59:50 -468.047991 0.7987 BFGS: 46 14:59:50 -468.183204 0.7899 BFGS: 47 14:59:50 -468.317011 0.7813 BFGS: 48 14:59:50 -468.449424 0.7727 BFGS: 49 14:59:50 -468.580453 0.7643 BFGS: 50 14:59:50 -468.710109 0.7559 BFGS: 51 14:59:50 -468.838368 0.7471 BFGS: 52 14:59:50 -468.965243 0.7385 BFGS: 53 14:59:50 -469.090765 0.7299 BFGS: 54 14:59:50 -469.214930 0.7213 BFGS: 55 14:59:50 -469.337703 0.7123 BFGS: 56 14:59:50 -469.459055 0.7034 BFGS: 57 14:59:50 -469.578938 0.6940 BFGS: 58 14:59:50 -469.697354 0.6845 BFGS: 59 14:59:50 -469.814297 0.6751 BFGS: 60 14:59:50 -469.929845 0.6665 BFGS: 61 14:59:51 -470.044037 0.6578 BFGS: 62 14:59:51 -470.156826 0.6488 BFGS: 63 14:59:51 -470.268231 0.6399 BFGS: 64 14:59:51 -470.378272 0.6313 BFGS: 65 14:59:51 -470.486946 0.6227 BFGS: 66 14:59:51 -470.594268 0.6144 BFGS: 67 14:59:51 -470.700242 0.6062 BFGS: 68 14:59:51 -470.804762 0.5969 BFGS: 69 14:59:51 -470.907749 0.5878 BFGS: 70 14:59:51 -471.009261 0.5789 BFGS: 71 14:59:51 -471.109322 0.5701 BFGS: 72 14:59:51 -471.207941 0.5614 BFGS: 73 14:59:51 -471.305129 0.5527 BFGS: 74 14:59:51 -471.400897 0.5441 BFGS: 75 14:59:51 -471.495256 0.5356 BFGS: 76 14:59:51 -471.588217 0.5272 BFGS: 77 14:59:51 -471.679823 0.5190 BFGS: 78 14:59:52 -471.770107 0.5108 BFGS: 79 14:59:52 -471.859129 0.5027 BFGS: 80 14:59:52 -471.946894 0.4948 BFGS: 81 14:59:52 -472.033406 0.4869 BFGS: 82 14:59:52 -472.118684 0.4793 BFGS: 83 14:59:52 -472.202736 0.4718 BFGS: 84 14:59:52 -472.285570 0.4644 BFGS: 85 14:59:52 -472.367196 0.4570 BFGS: 86 14:59:52 -472.447555 0.4488 BFGS: 87 14:59:53 -472.526664 0.4413 BFGS: 88 14:59:53 -472.604570 0.4338 BFGS: 89 14:59:53 -472.681270 0.4263 BFGS: 90 14:59:53 -472.756766 0.4189 BFGS: 91 14:59:53 -472.831065 0.4116 BFGS: 92 14:59:53 -472.904175 0.4043 BFGS: 93 14:59:53 -472.976104 0.3971 BFGS: 94 14:59:53 -473.046861 0.3899 BFGS: 95 14:59:53 -473.116455 0.3829 BFGS: 96 14:59:53 -473.184926 0.3762 BFGS: 97 14:59:53 -473.252303 0.3696 BFGS: 98 14:59:54 -473.318595 0.3631 BFGS: 99 14:59:54 -473.383813 0.3566 BFGS: 100 14:59:54 -473.447966 0.3502 BFGS: 101 14:59:54 -473.511064 0.3438 BFGS: 102 14:59:54 -473.573116 0.3375 BFGS: 103 14:59:54 -473.634133 0.3313 BFGS: 104 14:59:54 -473.694120 0.3249 BFGS: 105 14:59:54 -473.753023 0.3180 BFGS: 106 14:59:54 -473.811036 0.3141 BFGS: 107 14:59:55 -473.868304 0.3104 BFGS: 108 14:59:55 -473.924846 0.3068 BFGS: 109 14:59:55 -473.980684 0.3033 BFGS: 110 14:59:55 -474.035854 0.3000 BFGS: 111 14:59:55 -474.090376 0.2967 BFGS: 112 14:59:55 -474.144265 0.2934 BFGS: 113 14:59:55 -474.197539 0.2902 BFGS: 114 14:59:55 -474.250212 0.2869 BFGS: 115 14:59:55 -474.302228 0.2831 BFGS: 116 14:59:55 -474.353571 0.2793 BFGS: 117 14:59:55 -474.404243 0.2754 BFGS: 118 14:59:55 -474.454148 0.2709 BFGS: 119 14:59:55 -474.503266 0.2664 BFGS: 120 14:59:55 -474.551601 0.2619 BFGS: 121 14:59:55 -474.599161 0.2574 BFGS: 122 14:59:55 -474.645955 0.2530 BFGS: 123 14:59:55 -474.691992 0.2486 BFGS: 124 14:59:56 -474.737282 0.2443 BFGS: 125 14:59:56 -474.781834 0.2399 BFGS: 126 14:59:56 -474.825657 0.2357 BFGS: 127 14:59:56 -474.868760 0.2315 BFGS: 128 14:59:56 -474.911152 0.2273 BFGS: 129 14:59:56 -474.952841 0.2231 BFGS: 130 14:59:56 -474.993835 0.2191 BFGS: 131 14:59:56 -475.034144 0.2150 BFGS: 132 14:59:56 -475.073774 0.2110 BFGS: 133 14:59:56 -475.112735 0.2070 BFGS: 134 14:59:56 -475.151034 0.2031 BFGS: 135 14:59:56 -475.188679 0.1993 BFGS: 136 14:59:56 -475.225677 0.1954 BFGS: 137 14:59:56 -475.262014 0.1913 BFGS: 138 14:59:56 -475.297660 0.1870 BFGS: 139 14:59:56 -475.332623 0.1827 BFGS: 140 14:59:57 -475.366906 0.1785 BFGS: 141 14:59:57 -475.400513 0.1743 BFGS: 142 14:59:57 -475.433450 0.1702 BFGS: 143 14:59:57 -475.465722 0.1661 BFGS: 144 14:59:57 -475.497340 0.1622 BFGS: 145 14:59:57 -475.528325 0.1584 BFGS: 146 14:59:57 -475.558684 0.1546 BFGS: 147 14:59:57 -475.588427 0.1510 BFGS: 148 14:59:57 -475.617605 0.1476 BFGS: 149 14:59:57 -475.646234 0.1443 BFGS: 150 14:59:57 -475.674323 0.1411 BFGS: 151 14:59:57 -475.701877 0.1378 BFGS: 152 14:59:57 -475.728903 0.1347 BFGS: 153 14:59:57 -475.755408 0.1315 BFGS: 154 14:59:57 -475.781397 0.1285 BFGS: 155 14:59:57 -475.806887 0.1257 BFGS: 156 14:59:58 -475.831915 0.1231 BFGS: 157 14:59:58 -475.856468 0.1202 BFGS: 158 14:59:58 -475.880532 0.1173 BFGS: 159 14:59:58 -475.904117 0.1146 BFGS: 160 14:59:58 -475.927239 0.1119 BFGS: 161 14:59:58 -475.949870 0.1088 BFGS: 162 14:59:58 -475.971973 0.1056 BFGS: 163 14:59:58 -475.993550 0.1024 BFGS: 164 14:59:58 -476.014606 0.0993 BFGS: 165 14:59:58 -476.035147 0.0962 BFGS: 166 14:59:58 -476.055178 0.0932 BFGS: 167 14:59:58 -476.074729 0.0905 BFGS: 168 14:59:58 -476.093814 0.0878 BFGS: 169 14:59:59 -476.112439 0.0851 BFGS: 170 14:59:59 -476.130609 0.0825 BFGS: 171 14:59:59 -476.148325 0.0810 BFGS: 172 14:59:59 -476.165540 0.0797 BFGS: 173 14:59:59 -476.182245 0.0785 BFGS: 174 14:59:59 -476.198410 0.0773 BFGS: 175 14:59:59 -476.214039 0.0761 BFGS: 176 14:59:59 -476.229138 0.0749 BFGS: 177 14:59:59 -476.243725 0.0736 BFGS: 178 14:59:59 -476.257802 0.0720 BFGS: 179 14:59:59 -476.271276 0.0701 BFGS: 180 15:00:00 -476.284131 0.0683 BFGS: 181 15:00:00 -476.296399 0.0664 BFGS: 182 15:00:00 -476.308086 0.0644 BFGS: 183 15:00:00 -476.319194 0.0625 BFGS: 184 15:00:00 -476.329701 0.0606 BFGS: 185 15:00:00 -476.339608 0.0586 BFGS: 186 15:00:00 -476.348918 0.0565 BFGS: 187 15:00:00 -476.357634 0.0544 BFGS: 188 15:00:00 -476.365739 0.0521 BFGS: 189 15:00:01 -476.373173 0.0495 BFGS: 190 15:00:01 -476.379938 0.0469 BFGS: 191 15:00:01 -476.386034 0.0442 BFGS: 192 15:00:01 -476.391464 0.0413 BFGS: 193 15:00:01 -476.396229 0.0382 BFGS: 194 15:00:01 -476.400330 0.0350 BFGS: 195 15:00:01 -476.403769 0.0316 BFGS: 196 15:00:01 -476.406544 0.0279 BFGS: 197 15:00:01 -476.408655 0.0240 BFGS: 198 15:00:01 -476.410100 0.0195 BFGS: 199 15:00:01 -476.410877 0.0143 BFGS: 200 15:00:01 -476.411052 0.0108 BFGS: 201 15:00:01 -476.411154 0.0084 BFGS: 202 15:00:02 -476.411361 0.0034 BFGS: 203 15:00:02 -476.411436 0.0011 BFGS: 204 15:00:02 -476.411463 0.0005 BFGS: 205 15:00:02 -476.411464 0.0001 BFGS: 206 15:00:02 -476.411464 0.0000 BFGS: 207 15:00:02 -476.411464 0.0000 BFGS: 208 15:00:02 -476.411464 0.0000 BFGS: 209 15:00:02 -476.411464 0.0000 BFGS: 210 15:00:02 -476.411464 0.0000 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