element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_f2hi_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2139', '0.44264707', '0.14765796', '0.86682448', '0.54461098', '0.14017105', '0.45438195', '0.46837408'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.89765796 0.89765796 0. ] [0.61682448 0.61682448 0. ] [0.29461098 0. 0. ] [0.89017105 0.20438195 0.21837408]] spacegroup = 126 cell = [[11.2139, 0, 0], [0, 11.2139, 0], [0, 0, 4.9638]] ========================================= Step Time Energy fmax BFGS: 0 18:36:31 -51.002251 3.7372 BFGS: 1 18:36:31 -53.016282 2.7854 BFGS: 2 18:36:31 -54.635206 1.7788 BFGS: 3 18:36:31 -55.902048 1.1911 BFGS: 4 18:36:31 -56.888498 1.0686 BFGS: 5 18:36:31 -57.576357 0.9393 BFGS: 6 18:36:31 -58.037585 1.0229 BFGS: 7 18:36:31 -58.607134 1.0576 BFGS: 8 18:36:31 -59.080573 1.0140 BFGS: 9 18:36:31 -59.335292 0.9888 BFGS: 10 18:36:31 -59.510050 1.0001 BFGS: 11 18:36:31 -59.642209 1.0228 BFGS: 12 18:36:31 -59.733088 1.0364 BFGS: 13 18:36:31 -59.799865 1.0321 BFGS: 14 18:36:31 -59.856943 1.0136 BFGS: 15 18:36:31 -59.910078 0.9869 BFGS: 16 18:36:31 -59.960795 0.9564 BFGS: 17 18:36:31 -60.009321 0.9244 BFGS: 18 18:36:31 -60.055590 0.8925 BFGS: 19 18:36:31 -60.099557 0.8613 BFGS: 20 18:36:31 -60.141275 0.8314 BFGS: 21 18:36:31 -60.180903 0.8029 BFGS: 22 18:36:31 -60.218674 0.7759 BFGS: 23 18:36:31 -60.254860 0.7504 BFGS: 24 18:36:31 -60.289741 0.7263 BFGS: 25 18:36:31 -60.323584 0.7036 BFGS: 26 18:36:31 -60.356623 0.6821 BFGS: 27 18:36:31 -60.389062 0.6617 BFGS: 28 18:36:31 -60.421066 0.6424 BFGS: 29 18:36:31 -60.452770 0.6240 BFGS: 30 18:36:31 -60.484276 0.6064 BFGS: 31 18:36:31 -60.515664 0.5896 BFGS: 32 18:36:31 -60.546995 0.5735 BFGS: 33 18:36:31 -60.578311 0.5580 BFGS: 34 18:36:31 -60.609641 0.5431 BFGS: 35 18:36:31 -60.641007 0.5287 BFGS: 36 18:36:31 -60.672420 0.5148 BFGS: 37 18:36:31 -60.703885 0.5014 BFGS: 38 18:36:31 -60.735402 0.4884 BFGS: 39 18:36:31 -60.766969 0.4757 BFGS: 40 18:36:31 -60.798579 0.4634 BFGS: 41 18:36:31 -60.830224 0.4514 BFGS: 42 18:36:31 -60.861892 0.4398 BFGS: 43 18:36:31 -60.893572 0.4284 BFGS: 44 18:36:31 -60.925251 0.4173 BFGS: 45 18:36:31 -60.956915 0.4065 BFGS: 46 18:36:31 -60.988550 0.3959 BFGS: 47 18:36:31 -61.020141 0.3855 BFGS: 48 18:36:31 -61.051672 0.3754 BFGS: 49 18:36:31 -61.083129 0.3654 BFGS: 50 18:36:31 -61.114495 0.3557 BFGS: 51 18:36:31 -61.145756 0.3461 BFGS: 52 18:36:31 -61.176895 0.3367 BFGS: 53 18:36:31 -61.207898 0.3275 BFGS: 54 18:36:31 -61.238749 0.3185 BFGS: 55 18:36:31 -61.269433 0.3096 BFGS: 56 18:36:31 -61.299935 0.3008 BFGS: 57 18:36:31 -61.330241 0.2963 BFGS: 58 18:36:31 -61.360336 0.2931 BFGS: 59 18:36:31 -61.390205 0.2899 BFGS: 60 18:36:31 -61.419832 0.2884 BFGS: 61 18:36:31 -61.449225 0.2867 BFGS: 62 18:36:31 -61.478362 0.2849 BFGS: 63 18:36:31 -61.507226 0.2829 BFGS: 64 18:36:31 -61.535801 0.2807 BFGS: 65 18:36:31 -61.564062 0.2785 BFGS: 66 18:36:31 -61.592020 0.2760 BFGS: 67 18:36:32 -61.619658 0.2735 BFGS: 68 18:36:32 -61.646961 0.2707 BFGS: 69 18:36:32 -61.673913 0.2679 BFGS: 70 18:36:32 -61.700502 0.2648 BFGS: 71 18:36:32 -61.726714 0.2617 BFGS: 72 18:36:32 -61.752537 0.2584 BFGS: 73 18:36:32 -61.777961 0.2549 BFGS: 74 18:36:32 -61.802984 0.2514 BFGS: 75 18:36:32 -61.827599 0.2478 BFGS: 76 18:36:32 -61.851793 0.2440 BFGS: 77 18:36:32 -61.875556 0.2402 BFGS: 78 18:36:32 -61.898876 0.2363 BFGS: 79 18:36:32 -61.921746 0.2322 BFGS: 80 18:36:32 -61.944156 0.2281 BFGS: 81 18:36:32 -61.966099 0.2239 BFGS: 82 18:36:32 -61.987569 0.2196 BFGS: 83 18:36:32 -62.008557 0.2153 BFGS: 84 18:36:32 -62.029059 0.2108 BFGS: 85 18:36:32 -62.049069 0.2063 BFGS: 86 18:36:32 -62.068581 0.2018 BFGS: 87 18:36:32 -62.087592 0.1971 BFGS: 88 18:36:32 -62.106097 0.1924 BFGS: 89 18:36:32 -62.124093 0.1877 BFGS: 90 18:36:32 -62.141576 0.1829 BFGS: 91 18:36:32 -62.158546 0.1781 BFGS: 92 18:36:32 -62.174999 0.1732 BFGS: 93 18:36:32 -62.190934 0.1682 BFGS: 94 18:36:32 -62.206352 0.1633 BFGS: 95 18:36:32 -62.221251 0.1583 BFGS: 96 18:36:32 -62.235634 0.1535 BFGS: 97 18:36:32 -62.249529 0.1492 BFGS: 98 18:36:32 -62.262936 0.1448 BFGS: 99 18:36:32 -62.275865 0.1404 BFGS: 100 18:36:32 -62.288322 0.1360 BFGS: 101 18:36:32 -62.300318 0.1316 BFGS: 102 18:36:32 -62.311860 0.1271 BFGS: 103 18:36:32 -62.322957 0.1249 BFGS: 104 18:36:32 -62.333615 0.1263 BFGS: 105 18:36:32 -62.343827 0.1275 BFGS: 106 18:36:32 -62.353604 0.1288 BFGS: 107 18:36:32 -62.362954 0.1300 BFGS: 108 18:36:32 -62.371900 0.1313 BFGS: 109 18:36:32 -62.380455 0.1325 BFGS: 110 18:36:32 -62.388621 0.1336 BFGS: 111 18:36:32 -62.396410 0.1347 BFGS: 112 18:36:32 -62.403831 0.1358 BFGS: 113 18:36:32 -62.410895 0.1368 BFGS: 114 18:36:32 -62.417613 0.1378 BFGS: 115 18:36:32 -62.423993 0.1388 BFGS: 116 18:36:32 -62.430045 0.1397 BFGS: 117 18:36:32 -62.435779 0.1406 BFGS: 118 18:36:32 -62.441203 0.1415 BFGS: 119 18:36:32 -62.446326 0.1423 BFGS: 120 18:36:32 -62.451159 0.1430 BFGS: 121 18:36:33 -62.455711 0.1438 BFGS: 122 18:36:33 -62.459991 0.1445 BFGS: 123 18:36:33 -62.464011 0.1452 BFGS: 124 18:36:33 -62.467781 0.1458 BFGS: 125 18:36:33 -62.471315 0.1464 BFGS: 126 18:36:33 -62.474623 0.1470 BFGS: 127 18:36:33 -62.477722 0.1475 BFGS: 128 18:36:33 -62.480624 0.1480 BFGS: 129 18:36:33 -62.483349 0.1484 BFGS: 130 18:36:33 -62.485917 0.1488 BFGS: 131 18:36:33 -62.488352 0.1491 BFGS: 132 18:36:33 -62.490680 0.1494 BFGS: 133 18:36:33 -62.492921 0.1494 BFGS: 134 18:36:33 -62.495100 0.1493 BFGS: 135 18:36:33 -62.497286 0.1490 BFGS: 136 18:36:33 -62.499547 0.1487 BFGS: 137 18:36:33 -62.501961 0.1482 BFGS: 138 18:36:33 -62.504621 0.1477 BFGS: 139 18:36:33 -62.507632 0.1470 BFGS: 140 18:36:33 -62.511116 0.1461 BFGS: 141 18:36:33 -62.515208 0.1449 BFGS: 142 18:36:33 -62.519800 0.1436 BFGS: 143 18:36:33 -62.524710 0.1422 BFGS: 144 18:36:33 -62.529963 0.1408 BFGS: 145 18:36:33 -62.535554 0.1391 BFGS: 146 18:36:33 -62.541485 0.1372 BFGS: 147 18:36:33 -62.547818 0.1352 BFGS: 148 18:36:33 -62.554535 0.1330 BFGS: 149 18:36:33 -62.561704 0.1307 BFGS: 150 18:36:33 -62.569287 0.1284 BFGS: 151 18:36:33 -62.577243 0.1262 BFGS: 152 18:36:33 -62.585526 0.1239 BFGS: 153 18:36:33 -62.594092 0.1216 BFGS: 154 18:36:33 -62.602899 0.1194 BFGS: 155 18:36:33 -62.611907 0.1171 BFGS: 156 18:36:33 -62.621077 0.1149 BFGS: 157 18:36:33 -62.630379 0.1187 BFGS: 158 18:36:33 -62.639781 0.1224 BFGS: 159 18:36:33 -62.649260 0.1261 BFGS: 160 18:36:33 -62.658796 0.1297 BFGS: 161 18:36:33 -62.668373 0.1331 BFGS: 162 18:36:33 -62.677980 0.1364 BFGS: 163 18:36:33 -62.687610 0.1397 BFGS: 164 18:36:33 -62.697259 0.1428 BFGS: 165 18:36:33 -62.706926 0.1458 BFGS: 166 18:36:33 -62.716615 0.1487 BFGS: 167 18:36:33 -62.726331 0.1515 BFGS: 168 18:36:33 -62.736081 0.1543 BFGS: 169 18:36:33 -62.745876 0.1569 BFGS: 170 18:36:33 -62.755726 0.1594 BFGS: 171 18:36:33 -62.765644 0.1619 BFGS: 172 18:36:33 -62.775657 0.1648 BFGS: 173 18:36:33 -62.785685 0.1674 BFGS: 174 18:36:33 -62.795741 0.1698 BFGS: 175 18:36:33 -62.805838 0.1720 BFGS: 176 18:36:33 -62.815985 0.1741 BFGS: 177 18:36:33 -62.826196 0.1760 BFGS: 178 18:36:33 -62.836455 0.1778 BFGS: 179 18:36:33 -62.846762 0.1794 BFGS: 180 18:36:33 -62.857118 0.1808 BFGS: 181 18:36:33 -62.867522 0.1821 BFGS: 182 18:36:33 -62.877968 0.1832 BFGS: 183 18:36:33 -62.888449 0.1841 BFGS: 184 18:36:33 -62.898955 0.1849 BFGS: 185 18:36:33 -62.909472 0.1854 BFGS: 186 18:36:33 -62.919982 0.1857 BFGS: 187 18:36:33 -62.930467 0.1858 BFGS: 188 18:36:33 -62.940905 0.1856 BFGS: 189 18:36:33 -62.951272 0.1853 BFGS: 190 18:36:33 -62.961544 0.1847 BFGS: 191 18:36:33 -62.971698 0.1839 BFGS: 192 18:36:33 -62.981709 0.1829 BFGS: 193 18:36:33 -62.991557 0.1817 BFGS: 194 18:36:34 -63.001223 0.1804 BFGS: 195 18:36:34 -63.010690 0.1788 BFGS: 196 18:36:34 -63.019946 0.1772 BFGS: 197 18:36:34 -63.028981 0.1753 BFGS: 198 18:36:34 -63.037767 0.1730 BFGS: 199 18:36:34 -63.046315 0.1705 BFGS: 200 18:36:34 -63.054622 0.1680 BFGS: 201 18:36:34 -63.062691 0.1655 BFGS: 202 18:36:34 -63.070523 0.1629 BFGS: 203 18:36:34 -63.078126 0.1602 BFGS: 204 18:36:34 -63.085506 0.1576 BFGS: 205 18:36:34 -63.092671 0.1549 BFGS: 206 18:36:34 -63.099632 0.1523 BFGS: 207 18:36:34 -63.106381 0.1497 BFGS: 208 18:36:34 -63.112931 0.1471 BFGS: 209 18:36:34 -63.119296 0.1445 BFGS: 210 18:36:34 -63.125487 0.1420 BFGS: 211 18:36:34 -63.131513 0.1396 BFGS: 212 18:36:34 -63.137386 0.1372 BFGS: 213 18:36:34 -63.143114 0.1348 BFGS: 214 18:36:34 -63.148706 0.1325 BFGS: 215 18:36:34 -63.154167 0.1302 BFGS: 216 18:36:34 -63.159506 0.1280 BFGS: 217 18:36:34 -63.164728 0.1258 BFGS: 218 18:36:34 -63.169839 0.1236 BFGS: 219 18:36:34 -63.174842 0.1215 BFGS: 220 18:36:34 -63.179744 0.1194 BFGS: 221 18:36:34 -63.184532 0.1172 BFGS: 222 18:36:34 -63.189236 0.1148 BFGS: 223 18:36:34 -63.193859 0.1124 BFGS: 224 18:36:34 -63.198418 0.1098 BFGS: 225 18:36:34 -63.202885 0.1068 BFGS: 226 18:36:34 -63.207283 0.1035 BFGS: 227 18:36:34 -63.211621 0.1000 BFGS: 228 18:36:34 -63.215862 0.0963 BFGS: 229 18:36:34 -63.219987 0.0925 BFGS: 230 18:36:34 -63.223980 0.0884 BFGS: 231 18:36:34 -63.227824 0.0841 BFGS: 232 18:36:34 -63.231504 0.0797 BFGS: 233 18:36:34 -63.235005 0.0751 BFGS: 234 18:36:34 -63.238316 0.0703 BFGS: 235 18:36:34 -63.241425 0.0655 BFGS: 236 18:36:34 -63.244338 0.0610 BFGS: 237 18:36:34 -63.247054 0.0563 BFGS: 238 18:36:34 -63.249563 0.0516 BFGS: 239 18:36:34 -63.251857 0.0477 BFGS: 240 18:36:34 -63.253945 0.0438 BFGS: 241 18:36:34 -63.255831 0.0399 BFGS: 242 18:36:34 -63.257513 0.0361 BFGS: 243 18:36:34 -63.258987 0.0322 BFGS: 244 18:36:34 -63.260250 0.0283 BFGS: 245 18:36:34 -63.261300 0.0243 BFGS: 246 18:36:34 -63.262136 0.0202 BFGS: 247 18:36:34 -63.262755 0.0160 BFGS: 248 18:36:34 -63.263157 0.0117 BFGS: 249 18:36:34 -63.263338 0.0070 BFGS: 250 18:36:34 -63.263363 0.0058 BFGS: 251 18:36:34 -63.263415 0.0036 BFGS: 252 18:36:34 -63.263469 0.0015 BFGS: 253 18:36:34 -63.263498 0.0006 BFGS: 254 18:36:34 -63.263505 0.0011 BFGS: 255 18:36:34 -63.263507 0.0011 BFGS: 256 18:36:34 -63.263508 0.0008 BFGS: 257 18:36:34 -63.263509 0.0005 BFGS: 258 18:36:34 -63.263509 0.0006 BFGS: 259 18:36:34 -63.263510 0.0006 BFGS: 260 18:36:34 -63.263510 0.0005 BFGS: 261 18:36:34 -63.263510 0.0003 BFGS: 262 18:36:34 -63.263510 0.0001 BFGS: 263 18:36:34 -63.263510 0.0000 BFGS: 264 18:36:34 -63.263510 0.0000 BFGS: 265 18:36:34 -63.263510 0.0000 BFGS: 266 18:36:34 -63.263510 0.0000 BFGS: 267 18:36:34 -63.263510 0.0000 BFGS: 268 18:36:34 -63.263510 0.0000 BFGS: 269 18:36:34 -63.263510 0.0000 BFGS: 270 18:36:34 -63.263510 0.0000 BFGS: 271 18:36:34 -63.263510 0.0000 BFGS: 272 18:36:34 -63.263510 0.0000 BFGS: 273 18:36:34 -63.263510 0.0000 Minimization converged after 273 steps. Maximum force component: 4.575269071645327e-09 eV/Angstrom Maximum stress component: 3.8363730525036304e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [8.66352311e-01 8.66352311e-01 0.00000000e+00] [1.33647689e-01 1.33647689e-01 0.00000000e+00] [1.33647689e-01 8.66352311e-01 4.14312489e-32] [8.66352311e-01 1.33647689e-01 0.00000000e+00] [6.33647689e-01 6.33647689e-01 5.00000000e-01] [3.66352311e-01 3.66352311e-01 5.00000000e-01] [3.66352311e-01 6.33647689e-01 5.00000000e-01] [6.33647689e-01 3.66352311e-01 5.00000000e-01] [6.34109474e-01 6.34109474e-01 1.54676662e-32] [3.65890526e-01 3.65890526e-01 1.57438746e-32] [3.65890526e-01 6.34109474e-01 1.38104163e-32] [6.34109474e-01 3.65890526e-01 3.94977906e-32] [8.65890526e-01 8.65890526e-01 5.00000000e-01] [1.34109474e-01 1.34109474e-01 5.00000000e-01] [1.34109474e-01 8.65890526e-01 5.00000000e-01] [8.65890526e-01 1.34109474e-01 5.00000000e-01] [3.00264228e-01 0.00000000e+00 0.00000000e+00] [6.99735772e-01 0.00000000e+00 5.34568986e-32] [7.62244213e-33 3.00264228e-01 1.71249162e-32] [9.16340857e-33 6.99735772e-01 4.64029987e-32] [1.99735772e-01 5.00000000e-01 5.00000000e-01] [8.00264228e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.99735772e-01 5.00000000e-01] [5.00000000e-01 8.00264228e-01 5.00000000e-01] [8.52595070e-01 1.84789557e-01 2.47666989e-01] [1.47404930e-01 8.15210443e-01 2.47666989e-01] [8.15210443e-01 8.52595070e-01 2.47666989e-01] [1.84789557e-01 1.47404930e-01 2.47666989e-01] [1.47404930e-01 1.84789557e-01 7.52333011e-01] [8.52595070e-01 8.15210443e-01 7.52333011e-01] [1.84789557e-01 8.52595070e-01 7.52333011e-01] [8.15210443e-01 1.47404930e-01 7.52333011e-01] [6.47404930e-01 3.15210443e-01 2.52333011e-01] [3.52595070e-01 6.84789557e-01 2.52333011e-01] [6.84789557e-01 6.47404930e-01 2.52333011e-01] [3.15210443e-01 3.52595070e-01 2.52333011e-01] [3.52595070e-01 3.15210443e-01 7.47666989e-01] [6.47404930e-01 6.84789557e-01 7.47666989e-01] [3.15210443e-01 6.47404930e-01 7.47666989e-01] [6.84789557e-01 3.52595070e-01 7.47666989e-01]] cellpar = Cell([[13.053589065172332, 3.0781492192843914e-36, -6.073542371251994e-37], [-3.4253330105389355e-36, 13.053589065172337, -2.4630489132577063e-17], [2.1953966905626183e-36, -1.179798517360843e-17, 5.57819519428727]]) forces = [[ 1.60897908e-31 -3.86154978e-30 7.28626123e-48] [ 1.28718326e-30 -4.65348463e-48 2.20021006e-30] [ 1.28718326e-30 -6.43591630e-31 3.30031508e-30] [-4.82693723e-31 -3.86154978e-30 5.50052514e-31] [-3.53975397e-30 -5.63142677e-30 1.10010503e-30] [ 2.57436652e-30 5.14873304e-30 -2.75026257e-30] [-5.14873304e-30 1.28718326e-30 2.20021006e-30] [ 7.70729568e-67 -1.28718326e-30 1.10010503e-30] [-4.57526907e-09 -4.57526907e-09 8.63354465e-27] [ 4.57526907e-09 4.57526907e-09 -8.63131006e-27] [ 4.57526907e-09 -4.57526907e-09 8.63406033e-27] [-4.57526907e-09 4.57526907e-09 -8.63131006e-27] [ 4.57526907e-09 4.57526907e-09 -8.63406033e-27] [-4.57526907e-09 -4.57526907e-09 8.63186012e-27] [-4.57526907e-09 4.57526907e-09 -8.63186012e-27] [ 4.57526907e-09 -4.57526907e-09 8.63186012e-27] [ 1.49672584e-09 1.49672584e-09 -2.82339094e-27] [-1.49672584e-09 -1.49672584e-09 2.82358432e-27] [-1.49672584e-09 1.49672584e-09 -2.82523447e-27] [ 1.49672584e-09 -1.49672584e-09 2.82413437e-27] [-1.49672584e-09 -1.49672584e-09 2.82550950e-27] [ 1.49672584e-09 1.49672584e-09 -2.82385934e-27] [ 1.49672584e-09 -1.49672584e-09 2.82537199e-27] [-1.49672584e-09 1.49672584e-09 -2.82413437e-27] [-3.92543447e-10 -4.02244769e-32 -6.87565642e-32] [ 3.92543447e-10 -3.01683577e-32 -6.33849576e-32] [ 4.02244769e-32 -3.92543447e-10 7.40680365e-28] [-1.03005543e-46 3.92543447e-10 -7.40671770e-28] [ 3.92543447e-10 2.01122384e-32 6.87565642e-32] [-3.92543447e-10 2.26262683e-32 8.59457053e-32] [-4.02244769e-32 3.92543447e-10 -7.40680365e-28] [ 1.03005543e-46 -3.92543447e-10 7.40611608e-28] [ 4.36550466e-09 -3.77617455e-09 -1.56563782e-09] [-4.36550466e-09 3.77617455e-09 -1.56563782e-09] [ 3.77617455e-09 4.36550466e-09 -1.56563782e-09] [-3.77617455e-09 -4.36550466e-09 -1.56563782e-09] [-4.36550466e-09 -3.77617455e-09 1.56563782e-09] [ 4.36550466e-09 3.77617455e-09 1.56563782e-09] [-3.77617455e-09 4.36550466e-09 1.56563782e-09] [ 3.77617455e-09 -4.36550466e-09 1.56563782e-09] [-4.36550466e-09 3.77617455e-09 1.56563782e-09] [ 4.36550466e-09 -3.77617455e-09 1.56563782e-09] [-3.77617455e-09 -4.36550466e-09 1.56563782e-09] [ 3.77617455e-09 4.36550466e-09 1.56563782e-09] [ 4.36550466e-09 3.77617455e-09 -1.56563782e-09] [-4.36550466e-09 -3.77617455e-09 -1.56563782e-09] [ 3.77617455e-09 -4.36550466e-09 -1.56563782e-09] [-3.77617455e-09 4.36550466e-09 -1.56563782e-09]] stress = [-1.44675182e-13 -1.44675182e-13 -3.83637305e-11 -6.70382404e-27 8.46382782e-35 1.47779620e-50] energy per atom = -1.317989794167055 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0