element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_125_ijlm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3665', '0.35354385', '0.8757753', '0.93750359', '0.49806266', '0.40337147', '0.86804411', '0.64494387', '0.52187962', '0.26016419'] 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 = [[0.6257753 0.6257753 0. ] [0.68750359 0.68750359 0.5 ] [0.24806266 0. 0.5 ] [0.65337147 0.15337147 0.86804411] [0.39494387 0.27187962 0.26016419]] spacegroup = 125 cell = [[12.3665, 0, 0], [0, 12.3665, 0], [0, 0, 4.3721]] ========================================= Step Time Energy fmax BFGS: 0 18:48:28 -63.304618 1.1826 BFGS: 1 18:48:28 -63.571608 1.0424 BFGS: 2 18:48:28 -64.085399 0.6298 BFGS: 3 18:48:28 -64.295578 0.3039 BFGS: 4 18:48:28 -64.346027 0.3006 BFGS: 5 18:48:28 -64.406782 0.2132 BFGS: 6 18:48:28 -64.429070 0.2342 BFGS: 7 18:48:28 -64.440687 0.2345 BFGS: 8 18:48:28 -64.452019 0.2260 BFGS: 9 18:48:28 -64.464122 0.2138 BFGS: 10 18:48:28 -64.475750 0.2037 BFGS: 11 18:48:28 -64.488628 0.1965 BFGS: 12 18:48:28 -64.507162 0.2200 BFGS: 13 18:48:28 -64.527094 0.2078 BFGS: 14 18:48:28 -64.546268 0.1823 BFGS: 15 18:48:28 -64.562594 0.1797 BFGS: 16 18:48:28 -64.574254 0.1776 BFGS: 17 18:48:28 -64.581164 0.1759 BFGS: 18 18:48:28 -64.592505 0.1721 BFGS: 19 18:48:28 -64.604484 0.1674 BFGS: 20 18:48:28 -64.616971 0.1695 BFGS: 21 18:48:28 -64.629621 0.1764 BFGS: 22 18:48:28 -64.642237 0.1774 BFGS: 23 18:48:28 -64.654792 0.1751 BFGS: 24 18:48:28 -64.667327 0.1711 BFGS: 25 18:48:28 -64.679834 0.1662 BFGS: 26 18:48:28 -64.692306 0.1610 BFGS: 27 18:48:28 -64.704779 0.1656 BFGS: 28 18:48:28 -64.717227 0.1710 BFGS: 29 18:48:28 -64.729604 0.1749 BFGS: 30 18:48:28 -64.741877 0.1775 BFGS: 31 18:48:28 -64.754012 0.1790 BFGS: 32 18:48:28 -64.765977 0.1795 BFGS: 33 18:48:28 -64.777840 0.1792 BFGS: 34 18:48:28 -64.789531 0.1781 BFGS: 35 18:48:29 -64.801062 0.1763 BFGS: 36 18:48:29 -64.812369 0.1739 BFGS: 37 18:48:29 -64.823405 0.1710 BFGS: 38 18:48:29 -64.834137 0.1676 BFGS: 39 18:48:29 -64.844545 0.1639 BFGS: 40 18:48:29 -64.854619 0.1600 BFGS: 41 18:48:29 -64.864350 0.1560 BFGS: 42 18:48:29 -64.873736 0.1518 BFGS: 43 18:48:29 -64.882778 0.1475 BFGS: 44 18:48:29 -64.891479 0.1433 BFGS: 45 18:48:29 -64.899846 0.1391 BFGS: 46 18:48:29 -64.907889 0.1351 BFGS: 47 18:48:29 -64.915618 0.1311 BFGS: 48 18:48:29 -64.923046 0.1273 BFGS: 49 18:48:29 -64.930194 0.1238 BFGS: 50 18:48:29 -64.937060 0.1205 BFGS: 51 18:48:29 -64.943666 0.1175 BFGS: 52 18:48:29 -64.950041 0.1148 BFGS: 53 18:48:29 -64.956210 0.1124 BFGS: 54 18:48:29 -64.962199 0.1104 BFGS: 55 18:48:29 -64.968030 0.1087 BFGS: 56 18:48:29 -64.973726 0.1073 BFGS: 57 18:48:29 -64.979310 0.1062 BFGS: 58 18:48:29 -64.984797 0.1055 BFGS: 59 18:48:29 -64.990215 0.1050 BFGS: 60 18:48:29 -64.995579 0.1046 BFGS: 61 18:48:29 -65.000904 0.1045 BFGS: 62 18:48:29 -65.006245 0.1046 BFGS: 63 18:48:29 -65.011631 0.1046 BFGS: 64 18:48:29 -65.017073 0.1047 BFGS: 65 18:48:29 -65.022576 0.1047 BFGS: 66 18:48:29 -65.028147 0.1047 BFGS: 67 18:48:29 -65.033790 0.1047 BFGS: 68 18:48:29 -65.039509 0.1047 BFGS: 69 18:48:29 -65.045307 0.1046 BFGS: 70 18:48:29 -65.051200 0.1045 BFGS: 71 18:48:29 -65.057220 0.1043 BFGS: 72 18:48:29 -65.063359 0.1040 BFGS: 73 18:48:29 -65.069611 0.1036 BFGS: 74 18:48:29 -65.075973 0.1031 BFGS: 75 18:48:29 -65.082444 0.1026 BFGS: 76 18:48:29 -65.089023 0.1020 BFGS: 77 18:48:29 -65.095710 0.1015 BFGS: 78 18:48:29 -65.102503 0.1009 BFGS: 79 18:48:29 -65.109402 0.1003 BFGS: 80 18:48:29 -65.116408 0.0998 BFGS: 81 18:48:29 -65.123520 0.0993 BFGS: 82 18:48:29 -65.130739 0.0988 BFGS: 83 18:48:29 -65.138064 0.0983 BFGS: 84 18:48:29 -65.145497 0.0978 BFGS: 85 18:48:29 -65.153037 0.0990 BFGS: 86 18:48:29 -65.160685 0.1004 BFGS: 87 18:48:29 -65.168441 0.1017 BFGS: 88 18:48:29 -65.176306 0.1031 BFGS: 89 18:48:29 -65.184280 0.1045 BFGS: 90 18:48:29 -65.192365 0.1059 BFGS: 91 18:48:29 -65.200560 0.1073 BFGS: 92 18:48:29 -65.208866 0.1087 BFGS: 93 18:48:29 -65.217285 0.1102 BFGS: 94 18:48:29 -65.225816 0.1117 BFGS: 95 18:48:29 -65.234461 0.1131 BFGS: 96 18:48:29 -65.243220 0.1146 BFGS: 97 18:48:29 -65.252094 0.1161 BFGS: 98 18:48:29 -65.261071 0.1174 BFGS: 99 18:48:29 -65.270125 0.1187 BFGS: 100 18:48:29 -65.279264 0.1200 BFGS: 101 18:48:29 -65.288479 0.1210 BFGS: 102 18:48:29 -65.297730 0.1220 BFGS: 103 18:48:30 -65.307020 0.1231 BFGS: 104 18:48:30 -65.316355 0.1241 BFGS: 105 18:48:30 -65.325735 0.1250 BFGS: 106 18:48:30 -65.335139 0.1258 BFGS: 107 18:48:30 -65.344564 0.1266 BFGS: 108 18:48:30 -65.354016 0.1275 BFGS: 109 18:48:30 -65.363503 0.1283 BFGS: 110 18:48:30 -65.373033 0.1292 BFGS: 111 18:48:30 -65.382619 0.1304 BFGS: 112 18:48:30 -65.392279 0.1316 BFGS: 113 18:48:30 -65.402024 0.1329 BFGS: 114 18:48:30 -65.411863 0.1342 BFGS: 115 18:48:30 -65.421805 0.1355 BFGS: 116 18:48:30 -65.431861 0.1368 BFGS: 117 18:48:30 -65.442037 0.1380 BFGS: 118 18:48:30 -65.452345 0.1392 BFGS: 119 18:48:30 -65.462803 0.1405 BFGS: 120 18:48:30 -65.473430 0.1418 BFGS: 121 18:48:30 -65.484250 0.1432 BFGS: 122 18:48:30 -65.495287 0.1447 BFGS: 123 18:48:30 -65.506574 0.1463 BFGS: 124 18:48:30 -65.518145 0.1479 BFGS: 125 18:48:30 -65.530041 0.1497 BFGS: 126 18:48:30 -65.542308 0.1516 BFGS: 127 18:48:30 -65.555000 0.1536 BFGS: 128 18:48:30 -65.568178 0.1557 BFGS: 129 18:48:30 -65.581912 0.1580 BFGS: 130 18:48:30 -65.596280 0.1605 BFGS: 131 18:48:30 -65.611369 0.1631 BFGS: 132 18:48:30 -65.627277 0.1659 BFGS: 133 18:48:30 -65.644105 0.1689 BFGS: 134 18:48:30 -65.661960 0.1720 BFGS: 135 18:48:30 -65.680947 0.1753 BFGS: 136 18:48:30 -65.701159 0.1788 BFGS: 137 18:48:30 -65.722669 0.1824 BFGS: 138 18:48:30 -65.745515 0.1861 BFGS: 139 18:48:30 -65.769684 0.1898 BFGS: 140 18:48:30 -65.795096 0.1935 BFGS: 141 18:48:30 -65.821605 0.1971 BFGS: 142 18:48:30 -65.848980 0.2005 BFGS: 143 18:48:30 -65.876909 0.2037 BFGS: 144 18:48:30 -65.904926 0.2057 BFGS: 145 18:48:30 -65.932551 0.2073 BFGS: 146 18:48:31 -65.959540 0.2084 BFGS: 147 18:48:31 -65.985670 0.2091 BFGS: 148 18:48:31 -66.010735 0.2095 BFGS: 149 18:48:31 -66.034538 0.2095 BFGS: 150 18:48:31 -66.056907 0.2090 BFGS: 151 18:48:31 -66.077688 0.2082 BFGS: 152 18:48:31 -66.096755 0.2070 BFGS: 153 18:48:31 -66.114008 0.2055 BFGS: 154 18:48:31 -66.129408 0.2039 BFGS: 155 18:48:31 -66.142997 0.2022 BFGS: 156 18:48:31 -66.154846 0.2003 BFGS: 157 18:48:31 -66.165031 0.1981 BFGS: 158 18:48:31 -66.173654 0.1957 BFGS: 159 18:48:31 -66.180887 0.1931 BFGS: 160 18:48:31 -66.186948 0.1904 BFGS: 161 18:48:31 -66.192113 0.1876 BFGS: 162 18:48:31 -66.196720 0.1846 BFGS: 163 18:48:31 -66.201141 0.1817 BFGS: 164 18:48:31 -66.205721 0.1787 BFGS: 165 18:48:31 -66.210713 0.1757 BFGS: 166 18:48:31 -66.216266 0.1727 BFGS: 167 18:48:31 -66.222450 0.1697 BFGS: 168 18:48:31 -66.229279 0.1667 BFGS: 169 18:48:31 -66.236739 0.1637 BFGS: 170 18:48:31 -66.244796 0.1607 BFGS: 171 18:48:31 -66.253403 0.1578 BFGS: 172 18:48:31 -66.262503 0.1549 BFGS: 173 18:48:31 -66.272029 0.1519 BFGS: 174 18:48:31 -66.281905 0.1490 BFGS: 175 18:48:31 -66.292047 0.1461 BFGS: 176 18:48:31 -66.302361 0.1433 BFGS: 177 18:48:31 -66.312750 0.1480 BFGS: 178 18:48:31 -66.323111 0.1557 BFGS: 179 18:48:31 -66.333340 0.1631 BFGS: 180 18:48:31 -66.343334 0.1700 BFGS: 181 18:48:31 -66.352996 0.1763 BFGS: 182 18:48:31 -66.362238 0.1820 BFGS: 183 18:48:31 -66.370992 0.1869 BFGS: 184 18:48:31 -66.379214 0.1907 BFGS: 185 18:48:31 -66.386839 0.1934 BFGS: 186 18:48:31 -66.394111 0.1943 BFGS: 187 18:48:31 -66.401359 0.1924 BFGS: 188 18:48:31 -66.408032 0.1873 BFGS: 189 18:48:31 -66.415278 0.1794 BFGS: 190 18:48:31 -66.423908 0.1692 BFGS: 191 18:48:31 -66.434092 0.1569 BFGS: 192 18:48:31 -66.445723 0.1416 BFGS: 193 18:48:31 -66.458517 0.1308 BFGS: 194 18:48:31 -66.471954 0.1348 BFGS: 195 18:48:31 -66.485130 0.1379 BFGS: 196 18:48:31 -66.495926 0.1372 BFGS: 197 18:48:31 -66.500668 0.1323 BFGS: 198 18:48:31 -66.505846 0.1260 BFGS: 199 18:48:31 -66.510063 0.1202 BFGS: 200 18:48:31 -66.513959 0.1149 BFGS: 201 18:48:31 -66.517805 0.1100 BFGS: 202 18:48:31 -66.521719 0.1052 BFGS: 203 18:48:31 -66.525746 0.1089 BFGS: 204 18:48:31 -66.529899 0.1122 BFGS: 205 18:48:31 -66.534171 0.1144 BFGS: 206 18:48:31 -66.538546 0.1158 BFGS: 207 18:48:31 -66.543001 0.1164 BFGS: 208 18:48:31 -66.547514 0.1163 BFGS: 209 18:48:31 -66.552060 0.1156 BFGS: 210 18:48:31 -66.556614 0.1143 BFGS: 211 18:48:31 -66.561150 0.1125 BFGS: 212 18:48:31 -66.565642 0.1102 BFGS: 213 18:48:31 -66.570063 0.1074 BFGS: 214 18:48:31 -66.574387 0.1043 BFGS: 215 18:48:31 -66.578587 0.1007 BFGS: 216 18:48:31 -66.582639 0.0968 BFGS: 217 18:48:31 -66.586517 0.0926 BFGS: 218 18:48:31 -66.590195 0.0882 BFGS: 219 18:48:31 -66.593650 0.0835 BFGS: 220 18:48:31 -66.596857 0.0786 BFGS: 221 18:48:31 -66.599794 0.0736 BFGS: 222 18:48:31 -66.602439 0.0686 BFGS: 223 18:48:31 -66.604769 0.0636 BFGS: 224 18:48:31 -66.606763 0.0589 BFGS: 225 18:48:31 -66.608402 0.0555 BFGS: 226 18:48:31 -66.609667 0.0583 BFGS: 227 18:48:31 -66.610544 0.0612 BFGS: 228 18:48:31 -66.611034 0.0666 BFGS: 229 18:48:31 -66.611198 0.0689 BFGS: 230 18:48:31 -66.611516 0.0751 BFGS: 231 18:48:31 -66.611692 0.0775 BFGS: 232 18:48:31 -66.611926 0.0793 BFGS: 233 18:48:31 -66.612030 0.0787 BFGS: 234 18:48:31 -66.612156 0.0773 BFGS: 235 18:48:31 -66.612396 0.0753 BFGS: 236 18:48:31 -66.613008 0.0722 BFGS: 237 18:48:31 -66.614145 0.0689 BFGS: 238 18:48:31 -66.616170 0.0653 BFGS: 239 18:48:31 -66.619646 0.0613 BFGS: 240 18:48:31 -66.625638 0.0562 BFGS: 241 18:48:31 -66.631625 0.0532 BFGS: 242 18:48:32 -66.637612 0.0513 BFGS: 243 18:48:32 -66.643653 0.0492 BFGS: 244 18:48:32 -66.649749 0.0541 BFGS: 245 18:48:32 -66.655905 0.0583 BFGS: 246 18:48:32 -66.662057 0.0610 BFGS: 247 18:48:32 -66.668163 0.0625 BFGS: 248 18:48:32 -66.674176 0.0630 BFGS: 249 18:48:32 -66.680052 0.0627 BFGS: 250 18:48:32 -66.685752 0.0616 BFGS: 251 18:48:32 -66.691234 0.0598 BFGS: 252 18:48:32 -66.696301 0.0575 BFGS: 253 18:48:32 -66.700859 0.0548 BFGS: 254 18:48:32 -66.704954 0.0518 BFGS: 255 18:48:32 -66.708621 0.0485 BFGS: 256 18:48:32 -66.711888 0.0449 BFGS: 257 18:48:32 -66.714780 0.0412 BFGS: 258 18:48:32 -66.717317 0.0372 BFGS: 259 18:48:32 -66.719515 0.0332 BFGS: 260 18:48:32 -66.721386 0.0290 BFGS: 261 18:48:32 -66.722942 0.0247 BFGS: 262 18:48:32 -66.724195 0.0202 BFGS: 263 18:48:32 -66.725155 0.0157 BFGS: 264 18:48:32 -66.725831 0.0111 BFGS: 265 18:48:32 -66.726233 0.0063 BFGS: 266 18:48:32 -66.726375 0.0013 BFGS: 267 18:48:32 -66.726380 0.0009 BFGS: 268 18:48:32 -66.726386 0.0002 BFGS: 269 18:48:32 -66.726386 0.0001 BFGS: 270 18:48:32 -66.726386 0.0001 BFGS: 271 18:48:32 -66.726386 0.0000 BFGS: 272 18:48:32 -66.726386 0.0000 BFGS: 273 18:48:32 -66.726386 0.0000 BFGS: 274 18:48:32 -66.726386 0.0000 BFGS: 275 18:48:32 -66.726386 0.0000 BFGS: 276 18:48:32 -66.726386 0.0000 BFGS: 277 18:48:32 -66.726386 0.0000 BFGS: 278 18:48:32 -66.726386 0.0000 BFGS: 279 18:48:32 -66.726386 0.0000 BFGS: 280 18:48:32 -66.726386 0.0000 BFGS: 281 18:48:32 -66.726386 0.0000 Minimization converged after 281 steps. Maximum force component: 3.609172994159273e-09 eV/Angstrom Maximum stress component: 6.622213399630109e-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 = [[6.48782597e-01 6.48782597e-01 3.57842613e-34] [3.51217403e-01 3.51217403e-01 3.75734744e-34] [3.51217403e-01 6.48782597e-01 3.57842613e-35] [6.48782597e-01 3.51217403e-01 0.00000000e+00] [8.51217403e-01 8.51217403e-01 0.00000000e+00] [1.48782597e-01 1.48782597e-01 0.00000000e+00] [1.48782597e-01 8.51217403e-01 0.00000000e+00] [8.51217403e-01 1.48782597e-01 0.00000000e+00] [6.48976209e-01 6.48976209e-01 5.00000000e-01] [3.51023791e-01 3.51023791e-01 5.00000000e-01] [3.51023791e-01 6.48976209e-01 5.00000000e-01] [6.48976209e-01 3.51023791e-01 5.00000000e-01] [8.51023791e-01 8.51023791e-01 5.00000000e-01] [1.48976209e-01 1.48976209e-01 5.00000000e-01] [1.48976209e-01 8.51023791e-01 5.00000000e-01] [8.51023791e-01 1.48976209e-01 5.00000000e-01] [2.72557685e-01 1.47144210e-32 5.00000000e-01] [7.27442315e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 2.72557685e-01 5.00000000e-01] [0.00000000e+00 7.27442315e-01 5.00000000e-01] [2.27442315e-01 5.00000000e-01 5.00000000e-01] [7.72557685e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.27442315e-01 5.00000000e-01] [5.00000000e-01 7.72557685e-01 5.00000000e-01] [6.68774912e-01 1.68774912e-01 6.93754481e-01] [3.31225088e-01 8.31225088e-01 6.93754481e-01] [8.31225088e-01 6.68774912e-01 6.93754481e-01] [1.68774912e-01 3.31225088e-01 6.93754481e-01] [3.31225088e-01 1.68774912e-01 3.06245519e-01] [6.68774912e-01 8.31225088e-01 3.06245519e-01] [1.68774912e-01 6.68774912e-01 3.06245519e-01] [8.31225088e-01 3.31225088e-01 3.06245519e-01] [3.99590839e-01 2.59759294e-01 3.70558534e-01] [6.00409161e-01 7.40240706e-01 3.70558534e-01] [7.40240706e-01 3.99590839e-01 3.70558534e-01] [2.59759294e-01 6.00409161e-01 3.70558534e-01] [6.00409161e-01 2.59759294e-01 6.29441466e-01] [3.99590839e-01 7.40240706e-01 6.29441466e-01] [2.59759294e-01 3.99590839e-01 6.29441466e-01] [7.40240706e-01 6.00409161e-01 6.29441466e-01] [1.00409161e-01 2.40240706e-01 6.29441466e-01] [8.99590839e-01 7.59759294e-01 6.29441466e-01] [7.59759294e-01 1.00409161e-01 6.29441466e-01] [2.40240706e-01 8.99590839e-01 6.29441466e-01] [8.99590839e-01 2.40240706e-01 3.70558534e-01] [1.00409161e-01 7.59759294e-01 3.70558534e-01] [2.40240706e-01 1.00409161e-01 3.70558534e-01] [7.59759294e-01 8.99590839e-01 3.70558534e-01]] cellpar = Cell([[13.35377059864912, -3.7318300021870536e-36, 1.9134255500663237e-38], [2.140795883215635e-37, 13.353770598649083, 2.439446696675841e-18], [-1.1101917437110898e-37, 7.69293843163173e-19, 5.382058686390426]]) forces = [[ 1.42368643e-10 1.42368643e-10 2.59413502e-29] [-1.42368643e-10 -1.42368643e-10 -2.60242739e-29] [-1.42368643e-10 1.42368643e-10 2.58750112e-29] [ 1.42368643e-10 -1.42368643e-10 -2.58086722e-29] [-1.42368643e-10 -1.42368643e-10 -2.60740282e-29] [ 1.42368643e-10 1.42368643e-10 2.58750112e-29] [ 1.42368643e-10 -1.42368643e-10 -2.61071977e-29] [-1.42368643e-10 1.42368643e-10 2.61403672e-29] [ 7.27878777e-10 7.27878777e-10 1.31906375e-28] [-7.27878777e-10 -7.27878777e-10 -1.33763866e-28] [-7.27878777e-10 7.27878777e-10 1.33233155e-28] [ 7.27878777e-10 -7.27878777e-10 -1.34029222e-28] [-7.27878777e-10 -7.27878777e-10 -1.32702443e-28] [ 7.27878777e-10 7.27878777e-10 1.33498511e-28] [ 7.27878777e-10 -7.27878777e-10 -1.32702443e-28] [-7.27878777e-10 7.27878777e-10 1.33763866e-28] [ 8.68405020e-10 -6.58391723e-31 6.63389951e-31] [-8.68405020e-10 2.42721438e-46 2.65355980e-31] [ 3.29195861e-31 8.68405020e-10 1.58638921e-28] [-4.11494827e-32 -8.68405020e-10 -1.58373565e-28] [-8.68405020e-10 -4.93793792e-31 -5.30711961e-31] [ 8.68405020e-10 6.58391723e-31 -3.98033971e-31] [-1.39217450e-47 -8.68405020e-10 -1.58771599e-28] [-6.58391723e-31 8.68405020e-10 1.58373565e-28] [ 9.40511266e-10 9.40511266e-10 -1.89144102e-10] [-9.40511266e-10 -9.40511266e-10 -1.89144102e-10] [-9.40511266e-10 9.40511266e-10 -1.89144102e-10] [ 9.40511266e-10 -9.40511266e-10 -1.89144102e-10] [-9.40511266e-10 9.40511266e-10 1.89144102e-10] [ 9.40511266e-10 -9.40511266e-10 1.89144102e-10] [ 9.40511266e-10 9.40511266e-10 1.89144102e-10] [-9.40511266e-10 -9.40511266e-10 1.89144102e-10] [ 3.60917299e-09 -1.30338011e-09 -1.33589329e-09] [-3.60917299e-09 1.30338011e-09 -1.33589329e-09] [ 1.30338011e-09 3.60917299e-09 -1.33589329e-09] [-1.30338011e-09 -3.60917299e-09 -1.33589329e-09] [-3.60917299e-09 -1.30338011e-09 1.33589329e-09] [ 3.60917299e-09 1.30338011e-09 1.33589329e-09] [-1.30338011e-09 3.60917299e-09 1.33589329e-09] [ 1.30338011e-09 -3.60917299e-09 1.33589329e-09] [-3.60917299e-09 1.30338011e-09 1.33589329e-09] [ 3.60917299e-09 -1.30338011e-09 1.33589329e-09] [-1.30338011e-09 -3.60917299e-09 1.33589329e-09] [ 1.30338011e-09 3.60917299e-09 1.33589329e-09] [ 3.60917299e-09 1.30338011e-09 -1.33589329e-09] [-3.60917299e-09 -1.30338011e-09 -1.33589329e-09] [ 1.30338011e-09 -3.60917299e-09 -1.33589329e-09] [-1.30338011e-09 3.60917299e-09 -1.33589329e-09]] stress = [-6.62221340e-11 -6.62221340e-11 -4.12547458e-12 -1.25838925e-28 -1.35218308e-48 1.07541752e-64] energy per atom = -1.3901330467453896 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0