element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 17:28:45 -1940.018836 5.6699 BFGS: 1 17:28:46 -1993.374162 6.1441 BFGS: 2 17:28:46 -2007.705044 0.7696 BFGS: 3 17:28:47 -2007.809897 0.6301 BFGS: 4 17:28:49 -2007.741554 0.9647 BFGS: 5 17:28:51 -2007.846525 0.5660 BFGS: 6 17:28:52 -2007.880960 0.4338 BFGS: 7 17:28:53 -2007.937674 0.1169 BFGS: 8 17:28:54 -2007.938033 0.0744 BFGS: 9 17:28:55 -2007.942096 0.0620 BFGS: 10 17:28:57 -2007.942641 0.0676 BFGS: 11 17:28:58 -2007.943743 0.0850 BFGS: 12 17:28:59 -2007.944441 0.0919 BFGS: 13 17:29:00 -2007.947535 0.1111 BFGS: 14 17:29:01 -2007.953745 0.1332 BFGS: 15 17:29:02 -2007.960727 0.1444 BFGS: 16 17:29:03 -2007.968455 0.1497 BFGS: 17 17:29:04 -2007.976686 0.1517 BFGS: 18 17:29:06 -2007.985211 0.1517 BFGS: 19 17:29:07 -2007.993887 0.1505 BFGS: 20 17:29:08 -2008.002625 0.1487 BFGS: 21 17:29:09 -2008.011374 0.1465 BFGS: 22 17:29:10 -2008.020111 0.1441 BFGS: 23 17:29:11 -2008.028828 0.1417 BFGS: 24 17:29:12 -2008.037528 0.1393 BFGS: 25 17:29:13 -2008.046215 0.1370 BFGS: 26 17:29:14 -2008.054899 0.1348 BFGS: 27 17:29:15 -2008.063585 0.1327 BFGS: 28 17:29:16 -2008.072281 0.1306 BFGS: 29 17:29:17 -2008.080992 0.1287 BFGS: 30 17:29:18 -2008.089721 0.1268 BFGS: 31 17:29:19 -2008.098474 0.1250 BFGS: 32 17:29:21 -2008.107252 0.1233 BFGS: 33 17:29:22 -2008.116057 0.1216 BFGS: 34 17:29:23 -2008.124891 0.1201 BFGS: 35 17:29:24 -2008.133755 0.1185 BFGS: 36 17:29:25 -2008.142649 0.1170 BFGS: 37 17:29:26 -2008.151573 0.1156 BFGS: 38 17:29:27 -2008.160527 0.1142 BFGS: 39 17:29:28 -2008.169511 0.1129 BFGS: 40 17:29:29 -2008.178525 0.1116 BFGS: 41 17:29:30 -2008.187567 0.1103 BFGS: 42 17:29:31 -2008.196638 0.1091 BFGS: 43 17:29:32 -2008.205737 0.1079 BFGS: 44 17:29:33 -2008.214863 0.1067 BFGS: 45 17:29:34 -2008.224015 0.1055 BFGS: 46 17:29:35 -2008.233192 0.1044 BFGS: 47 17:29:36 -2008.242395 0.1033 BFGS: 48 17:29:37 -2008.251621 0.1022 BFGS: 49 17:29:39 -2008.260870 0.1012 BFGS: 50 17:29:40 -2008.270142 0.1001 BFGS: 51 17:29:41 -2008.279436 0.0991 BFGS: 52 17:29:41 -2008.288751 0.0981 BFGS: 53 17:29:42 -2008.298086 0.0971 BFGS: 54 17:29:42 -2008.307440 0.0961 BFGS: 55 17:29:43 -2008.316814 0.0965 BFGS: 56 17:29:45 -2008.326205 0.0981 BFGS: 57 17:29:46 -2008.335614 0.0997 BFGS: 58 17:29:47 -2008.345040 0.1013 BFGS: 59 17:29:48 -2008.354481 0.1028 BFGS: 60 17:29:48 -2008.363939 0.1043 BFGS: 61 17:29:49 -2008.373411 0.1058 BFGS: 62 17:29:50 -2008.382898 0.1072 BFGS: 63 17:29:50 -2008.392398 0.1086 BFGS: 64 17:29:51 -2008.401911 0.1100 BFGS: 65 17:29:52 -2008.411437 0.1114 BFGS: 66 17:29:52 -2008.420976 0.1127 BFGS: 67 17:29:52 -2008.430525 0.1140 BFGS: 68 17:29:53 -2008.440086 0.1153 BFGS: 69 17:29:53 -2008.449657 0.1166 BFGS: 70 17:29:54 -2008.459238 0.1178 BFGS: 71 17:29:54 -2008.468829 0.1190 BFGS: 72 17:29:54 -2008.478429 0.1202 BFGS: 73 17:29:55 -2008.488037 0.1214 BFGS: 74 17:29:56 -2008.497653 0.1226 BFGS: 75 17:29:57 -2008.507277 0.1237 BFGS: 76 17:29:58 -2008.516909 0.1248 BFGS: 77 17:29:59 -2008.526546 0.1259 BFGS: 78 17:30:00 -2008.536191 0.1270 BFGS: 79 17:30:01 -2008.545841 0.1281 BFGS: 80 17:30:02 -2008.555496 0.1291 BFGS: 81 17:30:04 -2008.565157 0.1302 BFGS: 82 17:30:05 -2008.574822 0.1312 BFGS: 83 17:30:06 -2008.584491 0.1322 BFGS: 84 17:30:08 -2008.594165 0.1332 BFGS: 85 17:30:09 -2008.603841 0.1342 BFGS: 86 17:30:10 -2008.613521 0.1351 BFGS: 87 17:30:11 -2008.623204 0.1361 BFGS: 88 17:30:12 -2008.632888 0.1370 BFGS: 89 17:30:13 -2008.642575 0.1379 BFGS: 90 17:30:14 -2008.652263 0.1388 BFGS: 91 17:30:15 -2008.661952 0.1397 BFGS: 92 17:30:16 -2008.671643 0.1406 BFGS: 93 17:30:18 -2008.681333 0.1414 BFGS: 94 17:30:19 -2008.691024 0.1423 BFGS: 95 17:30:20 -2008.700714 0.1431 BFGS: 96 17:30:21 -2008.710404 0.1439 BFGS: 97 17:30:22 -2008.720092 0.1447 BFGS: 98 17:30:24 -2008.729780 0.1455 BFGS: 99 17:30:25 -2008.739465 0.1463 BFGS: 100 17:30:26 -2008.749149 0.1471 BFGS: 101 17:30:27 -2008.758830 0.1478 BFGS: 102 17:30:28 -2008.768509 0.1486 BFGS: 103 17:30:29 -2008.778185 0.1493 BFGS: 104 17:30:31 -2008.787857 0.1501 BFGS: 105 17:30:31 -2008.797525 0.1508 BFGS: 106 17:30:32 -2008.807190 0.1515 BFGS: 107 17:30:33 -2008.816850 0.1522 BFGS: 108 17:30:34 -2008.826505 0.1529 BFGS: 109 17:30:35 -2008.836155 0.1535 BFGS: 110 17:30:37 -2008.845800 0.1542 BFGS: 111 17:30:38 -2008.855439 0.1548 BFGS: 112 17:30:39 -2008.865072 0.1555 BFGS: 113 17:30:40 -2008.874699 0.1561 BFGS: 114 17:30:41 -2008.884319 0.1567 BFGS: 115 17:30:42 -2008.893932 0.1573 BFGS: 116 17:30:43 -2008.903538 0.1579 BFGS: 117 17:30:44 -2008.913136 0.1585 BFGS: 118 17:30:45 -2008.922727 0.1591 BFGS: 119 17:30:46 -2008.932309 0.1597 BFGS: 120 17:30:47 -2008.941882 0.1602 BFGS: 121 17:30:48 -2008.951447 0.1608 BFGS: 122 17:30:48 -2008.961002 0.1613 BFGS: 123 17:30:49 -2008.970547 0.1619 BFGS: 124 17:30:50 -2008.980083 0.1624 BFGS: 125 17:30:51 -2008.989609 0.1629 BFGS: 126 17:30:52 -2008.999124 0.1634 BFGS: 127 17:30:53 -2009.008628 0.1639 BFGS: 128 17:30:54 -2009.018121 0.1644 BFGS: 129 17:30:56 -2009.027603 0.1648 BFGS: 130 17:30:57 -2009.037073 0.1653 BFGS: 131 17:30:59 -2009.046531 0.1657 BFGS: 132 17:31:00 -2009.055976 0.1662 BFGS: 133 17:31:01 -2009.065409 0.1666 BFGS: 134 17:31:02 -2009.074829 0.1671 BFGS: 135 17:31:03 -2009.084235 0.1675 BFGS: 136 17:31:04 -2009.093628 0.1679 BFGS: 137 17:31:05 -2009.103006 0.1683 BFGS: 138 17:31:07 -2009.112371 0.1687 BFGS: 139 17:31:08 -2009.121720 0.1690 BFGS: 140 17:31:10 -2009.131055 0.1694 BFGS: 141 17:31:11 -2009.140374 0.1698 BFGS: 142 17:31:13 -2009.149678 0.1701 BFGS: 143 17:31:14 -2009.158966 0.1704 BFGS: 144 17:31:15 -2009.168237 0.1708 BFGS: 145 17:31:16 -2009.177492 0.1711 BFGS: 146 17:31:17 -2009.186730 0.1714 BFGS: 147 17:31:18 -2009.195951 0.1717 BFGS: 148 17:31:19 -2009.205154 0.1720 BFGS: 149 17:31:20 -2009.214340 0.1723 BFGS: 150 17:31:21 -2009.223507 0.1725 BFGS: 151 17:31:22 -2009.232655 0.1728 BFGS: 152 17:31:23 -2009.241785 0.1730 BFGS: 153 17:31:24 -2009.250895 0.1733 BFGS: 154 17:31:25 -2009.259986 0.1735 BFGS: 155 17:31:26 -2009.269057 0.1737 BFGS: 156 17:31:27 -2009.278107 0.1739 BFGS: 157 17:31:29 -2009.287137 0.1741 BFGS: 158 17:31:30 -2009.296146 0.1743 BFGS: 159 17:31:31 -2009.305134 0.1745 BFGS: 160 17:31:32 -2009.314100 0.1746 BFGS: 161 17:31:33 -2009.323044 0.1748 BFGS: 162 17:31:34 -2009.331965 0.1749 BFGS: 163 17:31:35 -2009.340864 0.1751 BFGS: 164 17:31:36 -2009.349740 0.1752 BFGS: 165 17:31:38 -2009.358592 0.1753 BFGS: 166 17:31:39 -2009.367421 0.1754 BFGS: 167 17:31:40 -2009.376225 0.1755 BFGS: 168 17:31:41 -2009.385005 0.1755 BFGS: 169 17:31:42 -2009.393760 0.1756 BFGS: 170 17:31:44 -2009.402490 0.1756 BFGS: 171 17:31:45 -2009.411193 0.1757 BFGS: 172 17:31:46 -2009.419871 0.1757 BFGS: 173 17:31:47 -2009.428522 0.1757 BFGS: 174 17:31:48 -2009.437147 0.1757 BFGS: 175 17:31:50 -2009.445744 0.1757 BFGS: 176 17:31:51 -2009.454314 0.1757 BFGS: 177 17:31:52 -2009.462855 0.1756 BFGS: 178 17:31:53 -2009.471368 0.1756 BFGS: 179 17:31:53 -2009.479852 0.1755 BFGS: 180 17:31:54 -2009.488307 0.1754 BFGS: 181 17:31:55 -2009.496732 0.1754 BFGS: 182 17:31:56 -2009.505127 0.1752 BFGS: 183 17:31:57 -2009.513491 0.1751 BFGS: 184 17:31:58 -2009.521824 0.1750 BFGS: 185 17:31:59 -2009.530126 0.1748 BFGS: 186 17:32:00 -2009.538396 0.1747 BFGS: 187 17:32:01 -2009.546634 0.1745 BFGS: 188 17:32:02 -2009.554838 0.1743 BFGS: 189 17:32:04 -2009.563010 0.1741 BFGS: 190 17:32:05 -2009.571147 0.1739 BFGS: 191 17:32:06 -2009.579251 0.1736 BFGS: 192 17:32:07 -2009.587319 0.1734 BFGS: 193 17:32:08 -2009.595352 0.1731 BFGS: 194 17:32:09 -2009.603350 0.1728 BFGS: 195 17:32:10 -2009.611311 0.1725 BFGS: 196 17:32:11 -2009.619236 0.1722 BFGS: 197 17:32:13 -2009.627123 0.1719 BFGS: 198 17:32:14 -2009.634972 0.1715 BFGS: 199 17:32:15 -2009.642783 0.1711 BFGS: 200 17:32:16 -2009.650555 0.1707 BFGS: 201 17:32:16 -2009.658288 0.1703 BFGS: 202 17:32:18 -2009.665980 0.1699 BFGS: 203 17:32:19 -2009.673632 0.1695 BFGS: 204 17:32:20 -2009.681242 0.1690 BFGS: 205 17:32:21 -2009.688811 0.1685 BFGS: 206 17:32:21 -2009.696337 0.1680 BFGS: 207 17:32:22 -2009.703820 0.1675 BFGS: 208 17:32:23 -2009.711259 0.1669 BFGS: 209 17:32:24 -2009.718654 0.1663 BFGS: 210 17:32:24 -2009.726004 0.1658 BFGS: 211 17:32:24 -2009.733308 0.1651 BFGS: 212 17:32:25 -2009.740565 0.1645 BFGS: 213 17:32:25 -2009.747776 0.1638 BFGS: 214 17:32:26 -2009.754938 0.1632 BFGS: 215 17:32:26 -2009.762052 0.1625 BFGS: 216 17:32:26 -2009.769116 0.1617 BFGS: 217 17:32:27 -2009.776130 0.1610 BFGS: 218 17:32:27 -2009.783094 0.1602 BFGS: 219 17:32:28 -2009.790005 0.1594 BFGS: 220 17:32:28 -2009.796864 0.1586 BFGS: 221 17:32:30 -2009.803670 0.1577 BFGS: 222 17:32:31 -2009.810421 0.1568 BFGS: 223 17:32:32 -2009.817117 0.1559 BFGS: 224 17:32:33 -2009.823756 0.1550 BFGS: 225 17:32:34 -2009.830339 0.1540 BFGS: 226 17:32:34 -2009.836864 0.1530 BFGS: 227 17:32:35 -2009.843329 0.1520 BFGS: 228 17:32:37 -2009.849735 0.1509 BFGS: 229 17:32:37 -2009.856079 0.1498 BFGS: 230 17:32:38 -2009.862362 0.1487 BFGS: 231 17:32:39 -2009.868581 0.1475 BFGS: 232 17:32:40 -2009.874736 0.1463 BFGS: 233 17:32:41 -2009.880825 0.1451 BFGS: 234 17:32:42 -2009.886847 0.1438 BFGS: 235 17:32:44 -2009.892801 0.1425 BFGS: 236 17:32:45 -2009.898687 0.1412 BFGS: 237 17:32:46 -2009.904501 0.1398 BFGS: 238 17:32:47 -2009.910244 0.1384 BFGS: 239 17:32:48 -2009.915913 0.1369 BFGS: 240 17:32:49 -2009.921507 0.1354 BFGS: 241 17:32:50 -2009.927025 0.1339 BFGS: 242 17:32:51 -2009.932466 0.1323 BFGS: 243 17:32:53 -2009.937827 0.1307 BFGS: 244 17:32:54 -2009.943107 0.1290 BFGS: 245 17:32:55 -2009.948304 0.1273 BFGS: 246 17:32:57 -2009.953416 0.1255 BFGS: 247 17:32:58 -2009.958442 0.1236 BFGS: 248 17:32:59 -2009.963380 0.1218 BFGS: 249 17:33:00 -2009.968227 0.1198 BFGS: 250 17:33:02 -2009.972982 0.1178 BFGS: 251 17:33:03 -2009.977642 0.1158 BFGS: 252 17:33:04 -2009.982205 0.1136 BFGS: 253 17:33:05 -2009.986669 0.1114 BFGS: 254 17:33:07 -2009.991032 0.1092 BFGS: 255 17:33:08 -2009.995290 0.1069 BFGS: 256 17:33:09 -2009.999441 0.1045 BFGS: 257 17:33:10 -2010.003482 0.1020 BFGS: 258 17:33:11 -2010.007410 0.0994 BFGS: 259 17:33:12 -2010.011223 0.0968 BFGS: 260 17:33:13 -2010.014915 0.0940 BFGS: 261 17:33:14 -2010.018485 0.0912 BFGS: 262 17:33:15 -2010.021928 0.0883 BFGS: 263 17:33:16 -2010.025240 0.0852 BFGS: 264 17:33:16 -2010.028417 0.0821 BFGS: 265 17:33:17 -2010.031454 0.0788 BFGS: 266 17:33:17 -2010.034346 0.0754 BFGS: 267 17:33:18 -2010.037088 0.0718 BFGS: 268 17:33:18 -2010.039673 0.0681 BFGS: 269 17:33:19 -2010.042095 0.0642 BFGS: 270 17:33:19 -2010.044347 0.0600 BFGS: 271 17:33:20 -2010.046419 0.0557 BFGS: 272 17:33:20 -2010.048303 0.0511 BFGS: 273 17:33:20 -2010.049986 0.0461 BFGS: 274 17:33:21 -2010.051456 0.0408 BFGS: 275 17:33:22 -2010.052694 0.0348 BFGS: 276 17:33:24 -2010.053679 0.0281 BFGS: 277 17:33:25 -2010.054377 0.0197 BFGS: 278 17:33:27 -2010.054685 0.0150 BFGS: 279 17:33:28 -2010.055007 0.0116 BFGS: 280 17:33:29 -2010.055565 0.0060 BFGS: 281 17:33:31 -2010.055898 0.0029 BFGS: 282 17:33:32 -2010.056124 0.0015 BFGS: 283 17:33:33 -2010.056240 0.0009 BFGS: 284 17:33:34 -2010.056252 0.0002 BFGS: 285 17:33:35 -2010.056252 0.0001 BFGS: 286 17:33:36 -2010.056252 0.0000 BFGS: 287 17:33:38 -2010.056252 0.0000 BFGS: 288 17:33:39 -2010.056252 0.0000 BFGS: 289 17:33:40 -2010.056252 0.0000 BFGS: 290 17:33:41 -2010.056252 0.0000 BFGS: 291 17:33:42 -2010.056252 0.0000 BFGS: 292 17:33:43 -2010.056252 0.0000 BFGS: 293 17:33:44 -2010.056252 0.0000 BFGS: 294 17:33:45 -2010.056252 0.0000 BFGS: 295 17:33:45 -2010.056252 0.0000 BFGS: 296 17:33:46 -2010.056252 0.0000 BFGS: 297 17:33:47 -2010.056252 0.0000 BFGS: 298 17:33:48 -2010.056252 0.0000 Minimization converged after 298 steps. Maximum force component: 4.860150519550635e-09 eV/Angstrom Maximum stress component: 4.357410628260399e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.95684024e-35 5.20642735e-02 7.46142242e-01] [2.33062161e-35 9.47935727e-01 7.46142242e-01] [0.00000000e+00 5.20642735e-02 2.53857758e-01] [0.00000000e+00 9.47935727e-01 2.53857758e-01] [7.46142242e-01 1.00000000e+00 5.20642735e-02] [7.46142242e-01 1.00000000e+00 9.47935727e-01] [2.53857758e-01 1.00000000e+00 5.20642735e-02] [2.53857758e-01 1.00000000e+00 9.47935727e-01] [5.20642735e-02 7.46142242e-01 3.05487072e-35] [9.47935727e-01 7.46142242e-01 2.28186578e-35] [5.20642735e-02 2.53857758e-01 0.00000000e+00] [9.47935727e-01 2.53857758e-01 0.00000000e+00] [0.00000000e+00 5.52064273e-01 2.46142242e-01] 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1.05893780e-09 -4.86015052e-09 0.00000000e+00] [-1.05893780e-09 4.86015052e-09 -9.26895431e-31] [ 1.05893780e-09 4.86015052e-09 0.00000000e+00] [-4.56637584e-49 -1.05893780e-09 -4.86015052e-09] [ 4.56637584e-49 1.05893780e-09 -4.86015052e-09] [-1.85379086e-30 -1.05893780e-09 4.86015052e-09] [ 4.56637584e-49 1.05893780e-09 4.86015052e-09] [-4.86015052e-09 1.16770772e-46 -1.05893780e-09] [-4.86015052e-09 1.16770772e-46 1.05893780e-09] [ 4.86015052e-09 -1.16770772e-46 -1.05893780e-09] [ 4.86015052e-09 -1.16770772e-46 1.05893780e-09] [-1.05893780e-09 -4.86015052e-09 0.00000000e+00] [ 1.05893780e-09 -4.86015052e-09 0.00000000e+00] [-1.05893780e-09 4.86015052e-09 -1.85379086e-30] [ 1.05893780e-09 4.86015052e-09 0.00000000e+00] [-4.56637584e-49 -1.05893780e-09 -4.86015052e-09] [ 4.56637584e-49 1.05893780e-09 -4.86015052e-09] [-1.85379086e-30 -1.05893780e-09 4.86015052e-09] [ 4.56637584e-49 1.05893780e-09 4.86015052e-09] [-4.86015052e-09 1.16770772e-46 -1.05893780e-09] [-4.86015052e-09 1.16770772e-46 1.05893780e-09] [ 4.86015052e-09 -1.85379086e-30 -1.05893780e-09] [ 4.86015052e-09 -1.16770772e-46 1.05893780e-09] [-1.05893780e-09 -4.86015052e-09 0.00000000e+00] [ 1.05893780e-09 -4.86015052e-09 0.00000000e+00] [-1.05893780e-09 4.86015052e-09 0.00000000e+00] [ 1.05893780e-09 4.86015052e-09 0.00000000e+00] [ 4.35508580e-09 -3.15382267e-09 1.51716672e-09] [-4.35508580e-09 3.15382267e-09 1.51716672e-09] [-4.35508580e-09 -3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 3.15382267e-09 -1.51716672e-09] [ 1.51716672e-09 4.35508580e-09 -3.15382267e-09] [ 1.51716672e-09 -4.35508580e-09 3.15382267e-09] [-1.51716672e-09 -4.35508580e-09 -3.15382267e-09] [-1.51716672e-09 4.35508580e-09 3.15382267e-09] [-3.15382267e-09 1.51716672e-09 4.35508580e-09] [ 3.15382267e-09 1.51716672e-09 -4.35508580e-09] [-3.15382267e-09 -1.51716672e-09 -4.35508580e-09] [ 3.15382267e-09 -1.51716672e-09 4.35508580e-09] [ 4.35508580e-09 -3.15382267e-09 1.51716672e-09] [-4.35508580e-09 3.15382267e-09 1.51716672e-09] [-4.35508580e-09 -3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 3.15382267e-09 -1.51716672e-09] [ 1.51716672e-09 4.35508580e-09 -3.15382267e-09] [ 1.51716672e-09 -4.35508580e-09 3.15382267e-09] [-1.51716672e-09 -4.35508580e-09 -3.15382267e-09] [-1.51716672e-09 4.35508580e-09 3.15382267e-09] [-3.15382267e-09 1.51716672e-09 4.35508580e-09] [ 3.15382267e-09 1.51716672e-09 -4.35508580e-09] [-3.15382267e-09 -1.51716672e-09 -4.35508580e-09] [ 3.15382267e-09 -1.51716672e-09 4.35508580e-09] [ 4.35508580e-09 -3.15382267e-09 1.51716672e-09] [-4.35508580e-09 3.15382267e-09 1.51716672e-09] [-4.35508580e-09 -3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 3.15382267e-09 -1.51716672e-09] [ 1.51716672e-09 4.35508580e-09 -3.15382267e-09] [ 1.51716672e-09 -4.35508580e-09 3.15382267e-09] [-1.51716672e-09 -4.35508580e-09 -3.15382267e-09] [-1.51716672e-09 4.35508580e-09 3.15382267e-09] [-3.15382267e-09 1.51716672e-09 4.35508580e-09] [ 3.15382267e-09 1.51716672e-09 -4.35508580e-09] [-3.15382267e-09 -1.51716672e-09 -4.35508580e-09] [ 3.15382267e-09 -1.51716672e-09 4.35508580e-09] [ 4.35508580e-09 -3.15382267e-09 1.51716672e-09] [-4.35508580e-09 3.15382267e-09 1.51716672e-09] [-4.35508580e-09 -3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 3.15382267e-09 -1.51716672e-09] [ 1.51716672e-09 4.35508580e-09 -3.15382267e-09] [ 1.51716672e-09 -4.35508580e-09 3.15382267e-09] [-1.51716672e-09 -4.35508580e-09 -3.15382267e-09] [-1.51716672e-09 4.35508580e-09 3.15382267e-09] [-3.15382267e-09 1.51716672e-09 4.35508580e-09] [ 3.15382267e-09 1.51716672e-09 -4.35508580e-09] [-3.15382267e-09 -1.51716672e-09 -4.35508580e-09] [ 3.15382267e-09 -1.51716672e-09 4.35508580e-09] [-4.35508580e-09 3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 -3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 3.15382267e-09 1.51716672e-09] [-4.35508580e-09 -3.15382267e-09 1.51716672e-09] [-1.51716672e-09 -4.35508580e-09 3.15382267e-09] [-1.51716672e-09 4.35508580e-09 -3.15382267e-09] [ 1.51716672e-09 4.35508580e-09 3.15382267e-09] [ 1.51716672e-09 -4.35508580e-09 -3.15382267e-09] [ 3.15382267e-09 -1.51716672e-09 -4.35508580e-09] [-3.15382267e-09 -1.51716672e-09 4.35508580e-09] [ 3.15382267e-09 1.51716672e-09 4.35508580e-09] [-3.15382267e-09 1.51716672e-09 -4.35508580e-09] [-4.35508580e-09 3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 -3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 3.15382267e-09 1.51716672e-09] [-4.35508580e-09 -3.15382267e-09 1.51716672e-09] [-1.51716672e-09 -4.35508580e-09 3.15382267e-09] [-1.51716672e-09 4.35508580e-09 -3.15382267e-09] [ 1.51716672e-09 4.35508580e-09 3.15382267e-09] [ 1.51716672e-09 -4.35508580e-09 -3.15382267e-09] [ 3.15382267e-09 -1.51716672e-09 -4.35508580e-09] [-3.15382267e-09 -1.51716672e-09 4.35508580e-09] [ 3.15382267e-09 1.51716672e-09 4.35508580e-09] [-3.15382267e-09 1.51716672e-09 -4.35508580e-09] [-4.35508580e-09 3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 -3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 3.15382267e-09 1.51716672e-09] [-4.35508580e-09 -3.15382267e-09 1.51716672e-09] [-1.51716672e-09 -4.35508580e-09 3.15382267e-09] [-1.51716672e-09 4.35508580e-09 -3.15382267e-09] [ 1.51716672e-09 4.35508580e-09 3.15382267e-09] [ 1.51716672e-09 -4.35508580e-09 -3.15382267e-09] [ 3.15382267e-09 -1.51716672e-09 -4.35508580e-09] [-3.15382267e-09 -1.51716672e-09 4.35508580e-09] [ 3.15382267e-09 1.51716672e-09 4.35508580e-09] [-3.15382267e-09 1.51716672e-09 -4.35508580e-09] [-4.35508580e-09 3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 -3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 3.15382267e-09 1.51716672e-09] [-4.35508580e-09 -3.15382267e-09 1.51716672e-09] [-1.51716672e-09 -4.35508580e-09 3.15382267e-09] [-1.51716672e-09 4.35508580e-09 -3.15382267e-09] [ 1.51716672e-09 4.35508580e-09 3.15382267e-09] [ 1.51716672e-09 -4.35508580e-09 -3.15382267e-09] [ 3.15382267e-09 -1.51716672e-09 -4.35508580e-09] [-3.15382267e-09 -1.51716672e-09 4.35508580e-09] [ 3.15382267e-09 1.51716672e-09 4.35508580e-09] [-3.15382267e-09 1.51716672e-09 -4.35508580e-09] [ 4.26127212e-09 3.17391362e-09 4.02932169e-09] [-4.26127212e-09 -3.17391362e-09 4.02932169e-09] [-4.26127212e-09 3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 -3.17391362e-09 -4.02932169e-09] [ 4.02932169e-09 4.26127212e-09 3.17391362e-09] [ 4.02932169e-09 -4.26127212e-09 -3.17391362e-09] [-4.02932169e-09 -4.26127212e-09 3.17391362e-09] [-4.02932169e-09 4.26127212e-09 -3.17391362e-09] [ 3.17391362e-09 4.02932169e-09 4.26127212e-09] [-3.17391362e-09 4.02932169e-09 -4.26127212e-09] [ 3.17391362e-09 -4.02932169e-09 -4.26127212e-09] [-3.17391362e-09 -4.02932169e-09 4.26127212e-09] [ 4.26127212e-09 3.17391362e-09 4.02932169e-09] [-4.26127212e-09 -3.17391362e-09 4.02932169e-09] [-4.26127212e-09 3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 -3.17391362e-09 -4.02932169e-09] [ 4.02932169e-09 4.26127212e-09 3.17391362e-09] [ 4.02932169e-09 -4.26127212e-09 -3.17391362e-09] [-4.02932169e-09 -4.26127212e-09 3.17391362e-09] [-4.02932169e-09 4.26127212e-09 -3.17391362e-09] [ 3.17391362e-09 4.02932169e-09 4.26127212e-09] [-3.17391362e-09 4.02932169e-09 -4.26127212e-09] [ 3.17391362e-09 -4.02932169e-09 -4.26127212e-09] [-3.17391362e-09 -4.02932169e-09 4.26127212e-09] [ 4.26127212e-09 3.17391362e-09 4.02932169e-09] [-4.26127212e-09 -3.17391362e-09 4.02932169e-09] [-4.26127212e-09 3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 -3.17391362e-09 -4.02932169e-09] [ 4.02932169e-09 4.26127212e-09 3.17391362e-09] [ 4.02932169e-09 -4.26127212e-09 -3.17391362e-09] [-4.02932169e-09 -4.26127212e-09 3.17391362e-09] [-4.02932169e-09 4.26127212e-09 -3.17391362e-09] [ 3.17391362e-09 4.02932169e-09 4.26127212e-09] [-3.17391362e-09 4.02932169e-09 -4.26127212e-09] [ 3.17391362e-09 -4.02932169e-09 -4.26127212e-09] [-3.17391362e-09 -4.02932169e-09 4.26127212e-09] [ 4.26127212e-09 3.17391362e-09 4.02932169e-09] [-4.26127212e-09 -3.17391362e-09 4.02932169e-09] [-4.26127212e-09 3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 -3.17391362e-09 -4.02932169e-09] [ 4.02932169e-09 4.26127212e-09 3.17391362e-09] [ 4.02932169e-09 -4.26127212e-09 -3.17391362e-09] [-4.02932169e-09 -4.26127212e-09 3.17391362e-09] [-4.02932169e-09 4.26127212e-09 -3.17391362e-09] [ 3.17391362e-09 4.02932169e-09 4.26127212e-09] [-3.17391362e-09 4.02932169e-09 -4.26127212e-09] [ 3.17391362e-09 -4.02932169e-09 -4.26127212e-09] [-3.17391362e-09 -4.02932169e-09 4.26127212e-09] [-4.26127212e-09 -3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 -3.17391362e-09 4.02932169e-09] [-4.26127212e-09 3.17391362e-09 4.02932169e-09] [-4.02932169e-09 -4.26127212e-09 -3.17391362e-09] [-4.02932169e-09 4.26127212e-09 3.17391362e-09] [ 4.02932169e-09 4.26127212e-09 -3.17391362e-09] [ 4.02932169e-09 -4.26127212e-09 3.17391362e-09] [-3.17391362e-09 -4.02932169e-09 -4.26127212e-09] [ 3.17391362e-09 -4.02932169e-09 4.26127212e-09] [-3.17391362e-09 4.02932169e-09 4.26127212e-09] [ 3.17391362e-09 4.02932169e-09 -4.26127212e-09] [-4.26127212e-09 -3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 -3.17391362e-09 4.02932169e-09] [-4.26127212e-09 3.17391362e-09 4.02932169e-09] [-4.02932169e-09 -4.26127212e-09 -3.17391362e-09] [-4.02932169e-09 4.26127212e-09 3.17391362e-09] [ 4.02932169e-09 4.26127212e-09 -3.17391362e-09] [ 4.02932169e-09 -4.26127212e-09 3.17391362e-09] [-3.17391362e-09 -4.02932169e-09 -4.26127212e-09] [ 3.17391362e-09 -4.02932169e-09 4.26127212e-09] [-3.17391362e-09 4.02932169e-09 4.26127212e-09] [ 3.17391362e-09 4.02932169e-09 -4.26127212e-09] [-4.26127212e-09 -3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 -3.17391362e-09 4.02932169e-09] [-4.26127212e-09 3.17391362e-09 4.02932169e-09] [-4.02932169e-09 -4.26127212e-09 -3.17391362e-09] [-4.02932169e-09 4.26127212e-09 3.17391362e-09] [ 4.02932169e-09 4.26127212e-09 -3.17391362e-09] [ 4.02932169e-09 -4.26127212e-09 3.17391362e-09] [-3.17391362e-09 -4.02932169e-09 -4.26127212e-09] [ 3.17391362e-09 -4.02932169e-09 4.26127212e-09] [-3.17391362e-09 4.02932169e-09 4.26127212e-09] [ 3.17391362e-09 4.02932169e-09 -4.26127212e-09] [-4.26127212e-09 -3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 -3.17391362e-09 4.02932169e-09] [-4.26127212e-09 3.17391362e-09 4.02932169e-09] [-4.02932169e-09 -4.26127212e-09 -3.17391362e-09] [-4.02932169e-09 4.26127212e-09 3.17391362e-09] [ 4.02932169e-09 4.26127212e-09 -3.17391362e-09] [ 4.02932169e-09 -4.26127212e-09 3.17391362e-09] [-3.17391362e-09 -4.02932169e-09 -4.26127212e-09] [ 3.17391362e-09 -4.02932169e-09 4.26127212e-09] [-3.17391362e-09 4.02932169e-09 4.26127212e-09] [ 3.17391362e-09 4.02932169e-09 -4.26127212e-09]] stress = [-4.35741063e-10 -4.35741063e-10 -4.35741063e-10 0.00000000e+00 0.00000000e+00 -3.96805173e-33] energy per atom = -8.27234293395416 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0