element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A8B9CD9_mC216_15_8f_9f_f_9f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['30.0175', '0.20316149', '0.84182893', '150.7053', '0.20673759', '0.97108019', '0.29663445', '0.16143316', '0.87838938', '0.20508357', '0.1432697', '0.098202533', '0.16344151', '0.90098265', '0.63628883', '0.68975323', '0.92386957', '0.41902561', '0.73351576', '0.87564257', '0.32276551', '0.63715557', '0.35578171', '0.04667536', '0.59679899', '0.18833244', '0.19324177', '0.2587051', '0.37055539', '0.44093225', '0.53387167', '0.42581301', '0.3573859', '0.53490327', '0.45556241', '0.59870198', '0.59684246', '0.35596023', '0.57740761', '0.46184227', '0.064253085', '0.58183308', '0.018359653', '0.011225143', '0.5238452', '0.91028589', '0.89304977', '0.95728654', '0.67354762', '0.16991268', '0.55575647', '0.22329385', '0.27908012', '0.99179741', '0.43877614', '0.40199873', '0.49390203', '0.53239382', '0.20593232', '0.38264887', '0.29320326', '0.24956337', '0.87974174', '0.3801968', '0.14482734', '0.68119018', '0.17142382', '0.11189026', '0.17328134', '0.08962471', '0.91906344', '0.83206645', '0.72563768', '0.96818102', '0.34277691', '0.81750064', '0.3192095', '0.13159028', '0.5185021', '0.36083643', '0.63160761', '0.60559108', '0.033100716', '0.64561217', '0.95564902'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.20673759 0.97108019 0.29663445] [0.16143316 0.87838938 0.20508357] [0.1432697 0.09820253 0.16344151] [0.40098265 0.13628883 0.68975323] [0.42386957 0.91902561 0.73351576] [0.37564257 0.82276551 0.63715557] [0.35578171 0.04667536 0.59679899] [0.18833244 0.19324177 0.2587051 ] [0.37055539 0.44093225 0.53387167] [0.42581301 0.3573859 0.53490327] [0.45556241 0.59870198 0.59684246] [0.35596023 0.57740761 0.46184227] [0.56425309 0.08183308 0.01835965] [0.51122514 0.0238452 0.91028589] [0.39304977 0.45728654 0.67354762] [0.16991268 0.55575647 0.22329385] [0.27908012 0.99179741 0.43877614] [0.40199873 0.49390203 0.53239382] [0.20593232 0.38264887 0.29320326] [0.24956337 0.87974174 0.3801968 ] [0.14482734 0.68119018 0.17142382] [0.61189026 0.67328134 0.08962471] [0.41906344 0.33206645 0.72563768] [0.46818102 0.84277691 0.81750064] [0.3192095 0.13159028 0.5185021 ] [0.36083643 0.63160761 0.60559108] [0.53310072 0.14561217 0.95564902]] spacegroup = 15 cell = [[30.0175, 0, 0], [0, 6.0984, 0], [-22.037985523809, 0, 12.364460287953]] ========================================= Step Time Energy fmax BFGS: 0 10:35:55 -954.017133 36.8651 BFGS: 1 10:35:55 -1038.343220 14.1350 BFGS: 2 10:35:56 -1068.272678 12.3139 BFGS: 3 10:35:59 -1091.399707 8.2360 BFGS: 4 10:36:01 -1105.933433 6.4731 BFGS: 5 10:36:03 -1105.670188 9.0782 BFGS: 6 10:36:04 -1107.650278 13.1680 BFGS: 7 10:36:05 -1114.194122 12.1868 BFGS: 8 10:36:06 -1116.183559 11.5396 BFGS: 9 10:36:08 -1114.725171 12.7454 BFGS: 10 10:36:10 -1112.118668 16.2911 BFGS: 11 10:36:11 -1119.430411 10.1407 BFGS: 12 10:36:11 -1111.924763 14.5350 BFGS: 13 10:36:12 -1119.205611 11.7591 BFGS: 14 10:36:12 -1121.349187 7.9696 BFGS: 15 10:36:13 -1122.401927 8.9767 BFGS: 16 10:36:14 -1122.865967 7.9423 BFGS: 17 10:36:15 -1120.864268 9.1732 BFGS: 18 10:36:16 -1125.259344 6.5601 BFGS: 19 10:36:17 -1123.365467 7.1459 BFGS: 20 10:36:18 -1126.739160 3.8346 BFGS: 21 10:36:21 -1124.625076 7.6577 BFGS: 22 10:36:23 -1127.142758 4.1958 BFGS: 23 10:36:24 -1124.702119 6.6843 BFGS: 24 10:36:25 -1126.588570 3.9143 BFGS: 25 10:36:26 -1121.473174 10.4257 BFGS: 26 10:36:27 -1127.255283 3.4096 BFGS: 27 10:36:28 -1126.411936 5.3884 BFGS: 28 10:36:29 -1127.860644 1.7730 BFGS: 29 10:36:30 -1127.878248 2.4800 BFGS: 30 10:36:32 -1127.994199 2.2421 BFGS: 31 10:36:33 -1128.057148 3.0514 BFGS: 32 10:36:33 -1128.265078 2.8060 BFGS: 33 10:36:35 -1128.474800 2.5514 BFGS: 34 10:36:36 -1128.471711 4.1941 BFGS: 35 10:36:38 -1128.999145 1.5257 BFGS: 36 10:36:39 -1129.117340 2.2102 BFGS: 37 10:36:40 -1129.360790 2.2071 BFGS: 38 10:36:41 -1129.530033 2.0218 BFGS: 39 10:36:42 -1129.665887 1.4563 BFGS: 40 10:36:44 -1129.781684 1.3132 BFGS: 41 10:36:46 -1129.867325 0.5461 BFGS: 42 10:36:47 -1129.922552 0.7608 BFGS: 43 10:36:48 -1129.974809 0.8090 BFGS: 44 10:36:50 -1130.039047 0.5437 BFGS: 45 10:36:52 -1130.089588 0.4649 BFGS: 46 10:36:53 -1130.124136 0.4382 BFGS: 47 10:36:54 -1130.157785 0.3847 BFGS: 48 10:36:56 -1130.195757 0.3473 BFGS: 49 10:36:58 -1130.224572 0.2476 BFGS: 50 10:36:59 -1130.251012 0.2032 BFGS: 51 10:37:01 -1130.272746 0.2120 BFGS: 52 10:37:02 -1130.297524 0.2926 BFGS: 53 10:37:05 -1130.321007 0.2368 BFGS: 54 10:37:06 -1130.344563 0.2778 BFGS: 55 10:37:07 -1130.369009 0.2583 BFGS: 56 10:37:09 -1130.391762 0.2723 BFGS: 57 10:37:11 -1130.414450 0.2417 BFGS: 58 10:37:12 -1130.437673 0.1634 BFGS: 59 10:37:13 -1130.462338 0.1762 BFGS: 60 10:37:15 -1130.484275 0.1989 BFGS: 61 10:37:16 -1130.498482 0.1954 BFGS: 62 10:37:17 -1130.516007 0.1785 BFGS: 63 10:37:18 -1130.535410 0.1579 BFGS: 64 10:37:19 -1130.554210 0.1663 BFGS: 65 10:37:20 -1130.573921 0.1580 BFGS: 66 10:37:21 -1130.581212 0.1589 BFGS: 67 10:37:22 -1130.598916 0.1648 BFGS: 68 10:37:23 -1130.615979 0.1650 BFGS: 69 10:37:25 -1130.651288 0.1585 BFGS: 70 10:37:26 -1130.665934 0.1549 BFGS: 71 10:37:27 -1130.680189 0.1508 BFGS: 72 10:37:29 -1130.712880 0.1513 BFGS: 73 10:37:30 -1130.727512 0.1487 BFGS: 74 10:37:31 -1130.741635 0.1471 BFGS: 75 10:37:33 -1130.755970 0.1446 BFGS: 76 10:37:34 -1130.769629 0.1444 BFGS: 77 10:37:36 -1130.783849 0.1418 BFGS: 78 10:37:37 -1130.797046 0.1435 BFGS: 79 10:37:38 -1130.815311 0.1398 BFGS: 80 10:37:39 -1130.833937 0.1434 BFGS: 81 10:37:40 -1130.855064 0.1590 BFGS: 82 10:37:43 -1130.869622 0.1701 BFGS: 83 10:37:45 -1130.884946 0.1691 BFGS: 84 10:37:47 -1130.901384 0.1611 BFGS: 85 10:37:49 -1130.925380 0.1497 BFGS: 86 10:37:50 -1130.941983 0.1553 BFGS: 87 10:37:52 -1130.960843 0.1545 BFGS: 88 10:37:53 -1130.978582 0.1574 BFGS: 89 10:37:55 -1130.994460 0.1573 BFGS: 90 10:37:56 -1131.010262 0.1583 BFGS: 91 10:37:57 -1131.024995 0.1578 BFGS: 92 10:37:59 -1131.037655 0.1579 BFGS: 93 10:38:01 -1131.049708 0.1565 BFGS: 94 10:38:02 -1131.061146 0.1561 BFGS: 95 10:38:03 -1131.072212 0.1544 BFGS: 96 10:38:05 -1131.092190 0.1536 BFGS: 97 10:38:06 -1131.096073 0.1527 BFGS: 98 10:38:07 -1131.109966 0.1516 BFGS: 99 10:38:08 -1131.119744 0.1518 BFGS: 100 10:38:09 -1131.129668 0.1494 BFGS: 101 10:38:10 -1131.139399 0.1498 BFGS: 102 10:38:12 -1131.149232 0.1478 BFGS: 103 10:38:13 -1131.159520 0.1491 BFGS: 104 10:38:15 -1131.181105 0.1567 BFGS: 105 10:38:16 -1131.196713 0.1857 BFGS: 106 10:38:17 -1131.212105 0.1904 BFGS: 107 10:38:18 -1131.226885 0.1863 BFGS: 108 10:38:19 -1131.250385 0.1741 BFGS: 109 10:38:20 -1131.264722 0.1655 BFGS: 110 10:38:21 -1131.278811 0.1511 BFGS: 111 10:38:22 -1131.313297 0.1434 BFGS: 112 10:38:23 -1131.336519 0.1456 BFGS: 113 10:38:24 -1131.350811 0.1487 BFGS: 114 10:38:25 -1131.365022 0.1507 BFGS: 115 10:38:26 -1131.368376 0.1502 BFGS: 116 10:38:27 -1131.382152 0.1573 BFGS: 117 10:38:28 -1131.400636 0.1567 BFGS: 118 10:38:30 -1131.414634 0.1627 BFGS: 119 10:38:31 -1131.425883 0.1624 BFGS: 120 10:38:32 -1131.437235 0.1659 BFGS: 121 10:38:33 -1131.462100 0.1668 BFGS: 122 10:38:34 -1131.475609 0.1670 BFGS: 123 10:38:34 -1131.489278 0.1688 BFGS: 124 10:38:35 -1131.525971 0.1689 BFGS: 125 10:38:36 -1131.666410 0.1692 BFGS: 126 10:38:37 -1131.679482 0.1909 BFGS: 127 10:38:38 -1131.692854 0.1913 BFGS: 128 10:38:39 -1131.706410 0.1972 BFGS: 129 10:38:40 -1131.721483 0.1977 BFGS: 130 10:38:42 -1131.735378 0.1978 BFGS: 131 10:38:43 -1131.749473 0.1967 BFGS: 132 10:38:44 -1131.763740 0.2038 BFGS: 133 10:38:45 -1131.778237 0.2126 BFGS: 134 10:38:46 -1131.792843 0.2214 BFGS: 135 10:38:47 -1131.808487 0.2312 BFGS: 136 10:38:49 -1131.810301 0.2414 BFGS: 137 10:38:50 -1131.824842 0.2497 BFGS: 138 10:38:51 -1131.836769 0.2615 BFGS: 139 10:38:53 -1131.851872 0.2717 BFGS: 140 10:38:55 -1131.851816 0.2811 BFGS: 141 10:38:57 -1131.866159 0.2900 BFGS: 142 10:38:58 -1131.881073 0.2974 BFGS: 143 10:38:59 -1131.879147 0.3067 BFGS: 144 10:39:01 -1131.894087 0.3186 BFGS: 145 10:39:02 -1131.909340 0.3246 BFGS: 146 10:39:03 -1131.920482 0.3368 BFGS: 147 10:39:04 -1131.938409 0.3749 BFGS: 148 10:39:06 -1131.979414 0.3826 BFGS: 149 10:39:07 -1131.993672 0.3932 BFGS: 150 10:39:09 -1132.008091 0.4032 BFGS: 151 10:39:10 -1132.022473 0.4065 BFGS: 152 10:39:11 -1132.037282 0.4140 BFGS: 153 10:39:12 -1132.059041 0.4205 BFGS: 154 10:39:13 -1132.073682 0.4258 BFGS: 155 10:39:15 -1132.088679 0.4289 BFGS: 156 10:39:16 -1132.100321 0.4353 BFGS: 157 10:39:17 -1132.111224 0.4243 BFGS: 158 10:39:19 -1132.267123 0.4289 BFGS: 159 10:39:21 -1132.314419 0.2951 BFGS: 160 10:39:22 -1132.365535 0.3641 BFGS: 161 10:39:23 -1132.412139 0.3704 BFGS: 162 10:39:25 -1132.464627 0.3258 BFGS: 163 10:39:27 -1132.510788 0.2791 BFGS: 164 10:39:27 -1132.552810 0.2305 BFGS: 165 10:39:28 -1132.591859 0.2255 BFGS: 166 10:39:30 -1132.628205 0.2419 BFGS: 167 10:39:31 -1132.667732 0.2569 BFGS: 168 10:39:32 -1132.702533 0.2732 BFGS: 169 10:39:34 -1132.746788 0.3199 BFGS: 170 10:39:35 -1132.776943 0.3851 BFGS: 171 10:39:37 -1132.804576 0.4434 BFGS: 172 10:39:38 -1132.831046 0.4923 BFGS: 173 10:39:40 -1132.860209 0.5295 BFGS: 174 10:39:41 -1132.901751 0.5539 BFGS: 175 10:39:42 -1132.922292 0.5725 BFGS: 176 10:39:42 -1132.973845 0.5824 BFGS: 177 10:39:44 -1132.995473 0.5886 BFGS: 178 10:39:45 -1133.034090 0.5873 BFGS: 179 10:39:45 -1133.068250 0.6184 BFGS: 180 10:39:46 -1133.101801 0.5718 BFGS: 181 10:39:46 -1133.139074 0.6055 BFGS: 182 10:39:48 -1133.169303 0.5607 BFGS: 183 10:39:49 -1133.199061 0.5893 BFGS: 184 10:39:49 -1133.228862 0.5435 BFGS: 185 10:39:51 -1133.258595 0.5700 BFGS: 186 10:39:52 -1133.284655 0.5232 BFGS: 187 10:39:53 -1133.312387 0.5546 BFGS: 188 10:39:54 -1133.339930 0.5060 BFGS: 189 10:39:55 -1133.366867 0.5260 BFGS: 190 10:39:56 -1133.395392 0.4939 BFGS: 191 10:39:57 -1133.421197 0.5032 BFGS: 192 10:39:58 -1133.448434 0.4841 BFGS: 193 10:39:59 -1133.453224 0.5327 BFGS: 194 10:40:00 -1133.480128 0.5193 BFGS: 195 10:40:01 -1133.506690 0.5049 BFGS: 196 10:40:02 -1133.540910 0.4992 BFGS: 197 10:40:03 -1133.567041 0.4838 BFGS: 198 10:40:04 -1133.590091 0.4847 BFGS: 199 10:40:05 -1133.616456 0.4774 BFGS: 200 10:40:07 -1133.643714 0.4871 BFGS: 201 10:40:09 -1133.652580 0.5199 BFGS: 202 10:40:09 -1133.678736 0.4933 BFGS: 203 10:40:11 -1133.705953 0.5026 BFGS: 204 10:40:13 -1133.742616 0.5095 BFGS: 205 10:40:14 -1133.769388 0.5172 BFGS: 206 10:40:14 -1133.797146 0.5224 BFGS: 207 10:40:15 -1133.834763 0.5279 BFGS: 208 10:40:16 -1133.860377 0.5294 BFGS: 209 10:40:17 -1133.904855 0.5323 BFGS: 210 10:40:18 -1133.938598 0.5329 BFGS: 211 10:40:19 -1133.968273 0.5310 BFGS: 212 10:40:21 -1134.002008 0.5283 BFGS: 213 10:40:21 -1134.036135 0.5237 BFGS: 214 10:40:22 -1134.071226 0.5170 BFGS: 215 10:40:23 -1134.108790 0.5084 BFGS: 216 10:40:25 -1134.149475 0.5246 BFGS: 217 10:40:26 -1134.214927 0.5535 BFGS: 218 10:40:27 -1134.260378 0.5968 BFGS: 219 10:40:28 -1134.321534 0.6408 BFGS: 220 10:40:29 -1134.376334 0.7260 BFGS: 221 10:40:30 -1134.437637 0.7817 BFGS: 222 10:40:32 -1134.504861 0.8941 BFGS: 223 10:40:33 -1134.602890 0.9575 BFGS: 224 10:40:34 -1134.708856 0.8963 BFGS: 225 10:40:36 -1134.794180 0.8207 BFGS: 226 10:40:38 -1134.855647 0.4196 BFGS: 227 10:40:39 -1134.933789 0.3647 BFGS: 228 10:40:40 -1135.032937 0.3921 BFGS: 229 10:40:42 -1135.136904 0.4350 BFGS: 230 10:40:43 -1135.224708 0.4105 BFGS: 231 10:40:43 -1135.297658 0.4757 BFGS: 232 10:40:45 -1135.358745 0.3911 BFGS: 233 10:40:48 -1135.423564 0.4410 BFGS: 234 10:40:49 -1135.491621 0.4320 BFGS: 235 10:40:51 -1135.554162 0.4599 BFGS: 236 10:40:52 -1135.637944 0.6201 BFGS: 237 10:40:53 -1135.698166 0.7029 BFGS: 238 10:40:53 -1135.775883 0.3385 BFGS: 239 10:40:54 -1135.854076 0.9937 BFGS: 240 10:40:55 -1135.912288 0.5683 BFGS: 241 10:40:56 -1135.968067 0.4760 BFGS: 242 10:40:57 -1136.021796 0.3156 BFGS: 243 10:40:59 -1136.048850 0.2034 BFGS: 244 10:41:00 -1136.070556 0.2068 BFGS: 245 10:41:02 -1136.093839 0.4593 BFGS: 246 10:41:03 -1136.120213 0.2535 BFGS: 247 10:41:04 -1136.144934 0.1638 BFGS: 248 10:41:05 -1136.157522 0.1683 BFGS: 249 10:41:06 -1136.168338 0.1362 BFGS: 250 10:41:08 -1136.180398 0.2147 BFGS: 251 10:41:10 -1136.206613 0.2342 BFGS: 252 10:41:12 -1136.217186 0.2592 BFGS: 253 10:41:14 -1136.239964 0.2466 BFGS: 254 10:41:15 -1136.253287 0.2765 BFGS: 255 10:41:16 -1136.265817 0.2894 BFGS: 256 10:41:18 -1136.289984 0.2934 BFGS: 257 10:41:19 -1136.301924 0.2883 BFGS: 258 10:41:20 -1136.313345 0.2764 BFGS: 259 10:41:22 -1136.322544 0.2592 BFGS: 260 10:41:22 -1136.340762 0.2364 BFGS: 261 10:41:23 -1136.355690 0.2145 BFGS: 262 10:41:24 -1136.365379 0.1886 BFGS: 263 10:41:26 -1136.377022 0.1609 BFGS: 264 10:41:27 -1136.377563 0.1393 BFGS: 265 10:41:29 -1136.386131 0.1589 BFGS: 266 10:41:30 -1136.394383 0.1830 BFGS: 267 10:41:32 -1136.402274 0.1976 BFGS: 268 10:41:34 -1136.409934 0.2188 BFGS: 269 10:41:34 -1136.417344 0.2284 BFGS: 270 10:41:36 -1136.427901 0.2456 BFGS: 271 10:41:38 -1136.436369 0.2483 BFGS: 272 10:41:39 -1136.456714 0.2578 BFGS: 273 10:41:41 -1136.463414 0.2520 BFGS: 274 10:41:42 -1136.470750 0.2741 BFGS: 275 10:41:43 -1136.478258 0.2510 BFGS: 276 10:41:44 -1136.486577 0.2683 BFGS: 277 10:41:45 -1136.495181 0.2307 BFGS: 278 10:41:46 -1136.504737 0.2453 BFGS: 279 10:41:47 -1136.514497 0.2039 BFGS: 280 10:41:48 -1136.525236 0.2065 BFGS: 281 10:41:49 -1136.544673 0.1985 BFGS: 282 10:41:50 -1136.550366 0.1928 BFGS: 283 10:41:52 -1136.562238 0.1794 BFGS: 284 10:41:54 -1136.574016 0.1691 BFGS: 285 10:41:56 -1136.585328 0.1551 BFGS: 286 10:41:58 -1136.596267 0.1420 BFGS: 287 10:41:59 -1136.606667 0.1284 BFGS: 288 10:42:00 -1136.617603 0.1255 BFGS: 289 10:42:00 -1136.626881 0.1323 BFGS: 290 10:42:01 -1136.635765 0.1380 BFGS: 291 10:42:02 -1136.644173 0.1424 BFGS: 292 10:42:04 -1136.652237 0.1458 BFGS: 293 10:42:05 -1136.659958 0.1482 BFGS: 294 10:42:06 -1136.667414 0.1497 BFGS: 295 10:42:07 -1136.674625 0.1505 BFGS: 296 10:42:08 -1136.681640 0.1507 BFGS: 297 10:42:09 -1136.688481 0.1503 BFGS: 298 10:42:11 -1136.695182 0.1494 BFGS: 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11:11:47 -1140.480699 0.0269 BFGS: 2018 11:11:47 -1140.483758 0.2033 BFGS: 2019 11:11:49 -1140.480739 0.0274 BFGS: 2020 11:11:49 -1140.480755 0.0277 BFGS: 2021 11:11:50 -1140.483759 0.2036 BFGS: 2022 11:11:51 -1140.480762 0.0278 BFGS: 2023 11:11:51 -1140.480767 0.0279 BFGS: 2024 11:11:53 -1140.483757 0.2038 BFGS: 2025 11:11:54 -1140.480769 0.0279 BFGS: 2026 11:11:55 -1140.480771 0.0280 BFGS: 2027 11:11:56 -1140.483755 0.2041 BFGS: 2028 11:11:56 -1140.483789 0.2055 BFGS: 2029 11:11:57 -1140.480529 0.0257 BFGS: 2030 11:11:58 -1140.480697 0.0270 BFGS: 2031 11:11:59 -1140.483754 0.2039 BFGS: 2032 11:12:00 -1140.480739 0.0274 BFGS: 2033 11:12:00 -1140.480754 0.0276 BFGS: 2034 11:12:01 -1140.483755 0.2040 BFGS: 2035 11:12:01 -1140.480762 0.0277 BFGS: 2036 11:12:02 -1140.480766 0.0278 BFGS: 2037 11:12:04 -1140.483755 0.2041 BFGS: 2038 11:12:04 -1140.480769 0.0279 BFGS: 2039 11:12:05 -1140.480771 0.0280 BFGS: 2040 11:12:06 -1140.483753 0.2040 BFGS: 2041 11:12:06 -1140.483790 0.2055 BFGS: 2042 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11:15:03 -1140.480767 0.0282 BFGS: 2268 11:15:03 -1140.483565 0.2016 BFGS: 2269 11:15:04 -1140.493896 0.1137 BFGS: 2270 11:15:05 -1140.480666 0.0276 BFGS: 2271 11:15:06 -1140.480708 0.0278 BFGS: 2272 11:15:07 -1140.483562 0.2012 BFGS: 2273 11:15:08 -1140.480736 0.0280 BFGS: 2274 11:15:09 -1140.480753 0.0281 BFGS: 2275 11:15:10 -1140.483558 0.2015 BFGS: 2276 11:15:12 -1140.480764 0.0281 BFGS: 2277 11:15:13 -1140.480772 0.0282 BFGS: 2278 11:15:14 -1140.483547 0.2017 BFGS: 2279 11:15:14 -1140.483776 0.2046 BFGS: 2280 11:15:15 -1140.478025 0.0575 BFGS: 2281 11:15:16 -1140.478981 0.0269 BFGS: 2282 11:15:17 -1140.483535 0.2015 BFGS: 2283 11:15:18 -1140.480605 0.0276 BFGS: 2284 11:15:19 -1140.480685 0.0278 BFGS: 2285 11:15:20 -1140.483546 0.2012 BFGS: 2286 11:15:21 -1140.480723 0.0279 BFGS: 2287 11:15:22 -1140.480745 0.0280 BFGS: 2288 11:15:23 -1140.483546 0.2017 BFGS: 2289 11:15:23 -1140.480758 0.0281 BFGS: 2290 11:15:24 -1140.480768 0.0282 BFGS: 2291 11:15:25 -1140.483537 0.2017 BFGS: 2292 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11:15:48 -1140.483517 0.2015 BFGS: 2318 11:15:49 -1140.483045 0.2046 BFGS: 2319 11:15:50 -1140.478758 0.0329 BFGS: 2320 11:15:50 -1140.479123 0.0274 BFGS: 2321 11:15:51 -1140.483511 0.2017 BFGS: 2322 11:15:52 -1140.480643 0.0279 BFGS: 2323 11:15:53 -1140.480700 0.0280 BFGS: 2324 11:15:54 -1140.483518 0.2010 BFGS: 2325 11:15:55 -1140.480730 0.0281 BFGS: 2326 11:15:56 -1140.480749 0.0282 BFGS: 2327 11:15:57 -1140.483514 0.2014 BFGS: 2328 11:15:57 -1140.480761 0.0282 BFGS: 2329 11:15:57 -1140.480770 0.0283 BFGS: 2330 11:15:58 -1140.483501 0.2014 BFGS: 2331 11:15:58 -1140.483782 0.2044 BFGS: 2332 11:15:59 -1140.477728 0.0661 BFGS: 2333 11:16:00 -1140.478895 0.0271 BFGS: 2334 11:16:02 -1140.483488 0.2012 BFGS: 2335 11:16:03 -1140.479180 0.0277 BFGS: 2336 11:16:03 -1140.480665 0.0281 BFGS: 2337 11:16:04 -1140.483460 0.1996 BFGS: 2338 11:16:05 -1140.480712 0.0281 BFGS: 2339 11:16:06 -1140.480738 0.0281 BFGS: 2340 11:16:07 -1140.483501 0.2011 BFGS: 2341 11:16:08 -1140.480754 0.0282 BFGS: 2342 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11:59:45 -1140.481063 0.2051 BFGS: 9793 11:59:45 -1140.483598 0.2063 BFGS: 9794 11:59:45 -1140.472985 0.1733 BFGS: 9795 11:59:45 -1140.476109 0.0751 BFGS: 9796 11:59:46 -1140.480914 0.2060 BFGS: 9797 11:59:46 -1140.477980 0.0403 BFGS: 9798 11:59:46 -1140.480071 0.0350 BFGS: 9799 11:59:47 -1140.481107 0.2056 BFGS: 9800 11:59:47 -1140.480460 0.0318 BFGS: 9801 11:59:47 -1140.480670 0.0297 BFGS: 9802 11:59:48 -1140.481063 0.2051 BFGS: 9803 11:59:48 -1140.483598 0.2063 BFGS: 9804 11:59:48 -1140.472985 0.1733 BFGS: 9805 11:59:49 -1140.476109 0.0751 BFGS: 9806 11:59:49 -1140.480914 0.2060 BFGS: 9807 11:59:49 -1140.477980 0.0403 BFGS: 9808 11:59:49 -1140.480071 0.0350 BFGS: 9809 11:59:50 -1140.481107 0.2056 BFGS: 9810 11:59:50 -1140.480460 0.0318 BFGS: 9811 11:59:50 -1140.480670 0.0297 BFGS: 9812 11:59:51 -1140.481063 0.2051 BFGS: 9813 11:59:51 -1140.483598 0.2063 BFGS: 9814 11:59:51 -1140.472984 0.1733 BFGS: 9815 11:59:52 -1140.476109 0.0751 BFGS: 9816 11:59:52 -1140.480914 0.2060 BFGS: 9817 11:59:52 -1140.477980 0.0403 BFGS: 9818 11:59:52 -1140.480071 0.0350 BFGS: 9819 11:59:53 -1140.481107 0.2056 BFGS: 9820 11:59:53 -1140.480460 0.0318 BFGS: 9821 11:59:53 -1140.480670 0.0297 BFGS: 9822 11:59:54 -1140.481063 0.2051 BFGS: 9823 11:59:54 -1140.483598 0.2063 BFGS: 9824 11:59:54 -1140.472983 0.1733 BFGS: 9825 11:59:55 -1140.476109 0.0751 BFGS: 9826 11:59:55 -1140.480914 0.2060 BFGS: 9827 11:59:55 -1140.477980 0.0403 BFGS: 9828 11:59:56 -1140.480071 0.0350 BFGS: 9829 11:59:56 -1140.481107 0.2056 BFGS: 9830 11:59:56 -1140.480459 0.0318 BFGS: 9831 11:59:56 -1140.480670 0.0297 BFGS: 9832 11:59:57 -1140.481063 0.2051 BFGS: 9833 11:59:57 -1140.483598 0.2063 BFGS: 9834 11:59:57 -1140.472983 0.1733 BFGS: 9835 11:59:58 -1140.476109 0.0751 BFGS: 9836 11:59:58 -1140.480914 0.2060 BFGS: 9837 11:59:58 -1140.477980 0.0403 BFGS: 9838 11:59:59 -1140.480071 0.0350 BFGS: 9839 11:59:59 -1140.481107 0.2056 BFGS: 9840 11:59:59 -1140.480459 0.0318 BFGS: 9841 12:00:00 -1140.480670 0.0297 BFGS: 9842 12:00:00 -1140.481063 0.2051 BFGS: 9843 12:00:00 -1140.483598 0.2063 BFGS: 9844 12:00:00 -1140.472982 0.1733 BFGS: 9845 12:00:01 -1140.476109 0.0752 BFGS: 9846 12:00:01 -1140.480914 0.2060 BFGS: 9847 12:00:01 -1140.477980 0.0403 BFGS: 9848 12:00:02 -1140.480071 0.0350 BFGS: 9849 12:00:02 -1140.481107 0.2056 BFGS: 9850 12:00:02 -1140.480459 0.0318 BFGS: 9851 12:00:03 -1140.480670 0.0297 BFGS: 9852 12:00:03 -1140.481063 0.2051 BFGS: 9853 12:00:03 -1140.483598 0.2063 BFGS: 9854 12:00:04 -1140.472982 0.1733 BFGS: 9855 12:00:04 -1140.476109 0.0752 BFGS: 9856 12:00:04 -1140.480914 0.2060 BFGS: 9857 12:00:04 -1140.477980 0.0403 BFGS: 9858 12:00:05 -1140.480071 0.0350 BFGS: 9859 12:00:05 -1140.481107 0.2056 BFGS: 9860 12:00:05 -1140.480459 0.0318 BFGS: 9861 12:00:06 -1140.480670 0.0297 BFGS: 9862 12:00:06 -1140.481063 0.2051 BFGS: 9863 12:00:06 -1140.483598 0.2063 BFGS: 9864 12:00:07 -1140.472981 0.1733 BFGS: 9865 12:00:07 -1140.476109 0.0752 BFGS: 9866 12:00:07 -1140.480914 0.2060 BFGS: 9867 12:00:07 -1140.477980 0.0403 BFGS: 9868 12:00:08 -1140.480071 0.0350 BFGS: 9869 12:00:08 -1140.481107 0.2056 BFGS: 9870 12:00:08 -1140.480459 0.0318 BFGS: 9871 12:00:09 -1140.480670 0.0297 BFGS: 9872 12:00:09 -1140.481063 0.2051 BFGS: 9873 12:00:09 -1140.483598 0.2063 BFGS: 9874 12:00:10 -1140.472980 0.1733 BFGS: 9875 12:00:10 -1140.476108 0.0752 BFGS: 9876 12:00:10 -1140.480914 0.2060 BFGS: 9877 12:00:10 -1140.477980 0.0403 BFGS: 9878 12:00:11 -1140.480071 0.0350 BFGS: 9879 12:00:11 -1140.481107 0.2056 BFGS: 9880 12:00:11 -1140.480459 0.0318 BFGS: 9881 12:00:12 -1140.480670 0.0297 BFGS: 9882 12:00:12 -1140.481063 0.2051 BFGS: 9883 12:00:12 -1140.483598 0.2063 BFGS: 9884 12:00:13 -1140.472980 0.1733 BFGS: 9885 12:00:13 -1140.476108 0.0752 BFGS: 9886 12:00:13 -1140.480914 0.2060 BFGS: 9887 12:00:14 -1140.477980 0.0403 BFGS: 9888 12:00:14 -1140.480071 0.0350 BFGS: 9889 12:00:14 -1140.481107 0.2056 BFGS: 9890 12:00:14 -1140.480459 0.0318 BFGS: 9891 12:00:15 -1140.480670 0.0297 BFGS: 9892 12:00:15 -1140.481063 0.2051 BFGS: 9893 12:00:15 -1140.483598 0.2063 BFGS: 9894 12:00:16 -1140.472980 0.1733 BFGS: 9895 12:00:16 -1140.476108 0.0752 BFGS: 9896 12:00:16 -1140.480914 0.2060 BFGS: 9897 12:00:17 -1140.477980 0.0403 BFGS: 9898 12:00:17 -1140.480071 0.0350 BFGS: 9899 12:00:17 -1140.481107 0.2056 BFGS: 9900 12:00:17 -1140.480459 0.0318 BFGS: 9901 12:00:18 -1140.480670 0.0297 BFGS: 9902 12:00:18 -1140.481063 0.2051 BFGS: 9903 12:00:18 -1140.483598 0.2063 BFGS: 9904 12:00:19 -1140.472979 0.1733 BFGS: 9905 12:00:19 -1140.476108 0.0752 BFGS: 9906 12:00:19 -1140.480914 0.2060 BFGS: 9907 12:00:20 -1140.477979 0.0403 BFGS: 9908 12:00:20 -1140.480071 0.0350 BFGS: 9909 12:00:20 -1140.481107 0.2056 BFGS: 9910 12:00:21 -1140.480459 0.0318 BFGS: 9911 12:00:21 -1140.480670 0.0297 BFGS: 9912 12:00:21 -1140.481063 0.2051 BFGS: 9913 12:00:21 -1140.483598 0.2063 BFGS: 9914 12:00:22 -1140.472978 0.1733 BFGS: 9915 12:00:22 -1140.476108 0.0752 BFGS: 9916 12:00:22 -1140.480914 0.2060 BFGS: 9917 12:00:23 -1140.477979 0.0403 BFGS: 9918 12:00:23 -1140.480071 0.0350 BFGS: 9919 12:00:23 -1140.481107 0.2056 BFGS: 9920 12:00:24 -1140.480459 0.0318 BFGS: 9921 12:00:24 -1140.480670 0.0297 BFGS: 9922 12:00:24 -1140.481063 0.2051 BFGS: 9923 12:00:25 -1140.483598 0.2063 BFGS: 9924 12:00:25 -1140.472978 0.1733 BFGS: 9925 12:00:25 -1140.476108 0.0752 BFGS: 9926 12:00:26 -1140.480914 0.2060 BFGS: 9927 12:00:26 -1140.477979 0.0403 BFGS: 9928 12:00:26 -1140.480071 0.0350 BFGS: 9929 12:00:27 -1140.481107 0.2056 BFGS: 9930 12:00:27 -1140.480459 0.0318 BFGS: 9931 12:00:27 -1140.480670 0.0297 BFGS: 9932 12:00:28 -1140.481063 0.2051 BFGS: 9933 12:00:28 -1140.483598 0.2063 BFGS: 9934 12:00:28 -1140.472976 0.1734 BFGS: 9935 12:00:29 -1140.476108 0.0752 BFGS: 9936 12:00:29 -1140.480914 0.2060 BFGS: 9937 12:00:29 -1140.477979 0.0403 BFGS: 9938 12:00:30 -1140.480071 0.0350 BFGS: 9939 12:00:30 -1140.481107 0.2056 BFGS: 9940 12:00:30 -1140.480459 0.0318 BFGS: 9941 12:00:31 -1140.480670 0.0297 BFGS: 9942 12:00:31 -1140.481063 0.2051 BFGS: 9943 12:00:31 -1140.483598 0.2063 BFGS: 9944 12:00:32 -1140.472976 0.1734 BFGS: 9945 12:00:32 -1140.476108 0.0752 BFGS: 9946 12:00:32 -1140.480914 0.2060 BFGS: 9947 12:00:33 -1140.477979 0.0403 BFGS: 9948 12:00:33 -1140.480071 0.0350 BFGS: 9949 12:00:33 -1140.481107 0.2056 BFGS: 9950 12:00:34 -1140.480459 0.0318 BFGS: 9951 12:00:34 -1140.480670 0.0297 BFGS: 9952 12:00:34 -1140.481063 0.2051 BFGS: 9953 12:00:35 -1140.483598 0.2063 BFGS: 9954 12:00:35 -1140.472976 0.1734 BFGS: 9955 12:00:36 -1140.476108 0.0752 BFGS: 9956 12:00:36 -1140.480914 0.2060 BFGS: 9957 12:00:36 -1140.477979 0.0403 BFGS: 9958 12:00:36 -1140.480071 0.0350 BFGS: 9959 12:00:37 -1140.481107 0.2056 BFGS: 9960 12:00:37 -1140.480459 0.0318 BFGS: 9961 12:00:38 -1140.480670 0.0297 BFGS: 9962 12:00:38 -1140.481063 0.2051 BFGS: 9963 12:00:38 -1140.483598 0.2063 BFGS: 9964 12:00:39 -1140.472975 0.1734 BFGS: 9965 12:00:39 -1140.476108 0.0752 BFGS: 9966 12:00:39 -1140.480914 0.2060 BFGS: 9967 12:00:40 -1140.477979 0.0403 BFGS: 9968 12:00:40 -1140.480071 0.0350 BFGS: 9969 12:00:40 -1140.481107 0.2056 BFGS: 9970 12:00:41 -1140.480459 0.0318 BFGS: 9971 12:00:41 -1140.480670 0.0297 BFGS: 9972 12:00:41 -1140.481063 0.2051 BFGS: 9973 12:00:42 -1140.483598 0.2063 BFGS: 9974 12:00:42 -1140.472975 0.1734 BFGS: 9975 12:00:42 -1140.476107 0.0752 BFGS: 9976 12:00:43 -1140.480914 0.2060 BFGS: 9977 12:00:43 -1140.477979 0.0403 BFGS: 9978 12:00:43 -1140.480071 0.0350 BFGS: 9979 12:00:44 -1140.481107 0.2056 BFGS: 9980 12:00:44 -1140.480459 0.0318 BFGS: 9981 12:00:44 -1140.480670 0.0297 BFGS: 9982 12:00:45 -1140.481063 0.2051 BFGS: 9983 12:00:45 -1140.483598 0.2063 BFGS: 9984 12:00:45 -1140.472975 0.1734 BFGS: 9985 12:00:46 -1140.476107 0.0752 BFGS: 9986 12:00:46 -1140.480914 0.2060 BFGS: 9987 12:00:46 -1140.477979 0.0403 BFGS: 9988 12:00:47 -1140.480071 0.0350 BFGS: 9989 12:00:47 -1140.481107 0.2056 BFGS: 9990 12:00:47 -1140.480459 0.0318 BFGS: 9991 12:00:48 -1140.480670 0.0297 BFGS: 9992 12:00:48 -1140.481063 0.2051 BFGS: 9993 12:00:48 -1140.483598 0.2063 BFGS: 9994 12:00:49 -1140.472974 0.1734 BFGS: 9995 12:00:49 -1140.476107 0.0752 BFGS: 9996 12:00:49 -1140.480914 0.2060 BFGS: 9997 12:00:49 -1140.477979 0.0403 BFGS: 9998 12:00:50 -1140.480071 0.0350 BFGS: 9999 12:00:50 -1140.481107 0.2056 BFGS: 10000 12:00:50 -1140.480459 0.0318 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.028608273043150518 eV/Angstrom Maximum stress component: 0.0003128329146779592 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.20562909 0.93594583 0.29134722] [0.79437091 0.93594583 0.20865278] [0.70562909 0.43594583 0.29134722] [0.29437091 0.43594583 0.20865278] [0.79437091 0.06405417 0.70865278] [0.20562909 0.06405417 0.79134722] [0.29437091 0.56405417 0.70865278] [0.70562909 0.56405417 0.79134722] [0.15527452 0.85533708 0.19467925] [0.84472548 0.85533708 0.30532075] [0.65527452 0.35533708 0.19467925] [0.34472548 0.35533708 0.30532075] [0.84472548 0.14466292 0.80532075] [0.15527452 0.14466292 0.69467925] [0.34472548 0.64466292 0.80532075] [0.65527452 0.64466292 0.69467925] [0.13423637 0.07148375 0.15010338] [0.86576363 0.07148375 0.34989662] [0.63423637 0.57148375 0.15010338] [0.36576363 0.57148375 0.34989662] [0.86576363 0.92851625 0.84989662] [0.13423637 0.92851625 0.65010338] [0.36576363 0.42851625 0.84989662] [0.63423637 0.42851625 0.65010338] [0.41012055 0.13500522 0.70757552] [0.58987945 0.13500522 0.79242448] [0.91012055 0.63500522 0.70757552] [0.08987945 0.63500522 0.79242448] [0.58987945 0.86499478 0.29242448] [0.41012055 0.86499478 0.20757552] [0.08987945 0.36499478 0.29242448] [0.91012055 0.36499478 0.20757552] [0.43585041 0.9207617 0.75228936] [0.56414959 0.9207617 0.74771064] [0.93585041 0.4207617 0.75228936] [0.06414959 0.4207617 0.74771064] [0.56414959 0.0792383 0.24771064] [0.43585041 0.0792383 0.25228936] [0.06414959 0.5792383 0.24771064] [0.93585041 0.5792383 0.25228936] [0.37656493 0.83203722 0.64378943] [0.62343507 0.83203722 0.85621057] [0.87656493 0.33203722 0.64378943] [0.12343507 0.33203722 0.85621057] [0.62343507 0.16796278 0.35621057] [0.37656493 0.16796278 0.14378943] [0.12343507 0.66796278 0.35621057] [0.87656493 0.66796278 0.14378943] [0.35864985 0.06405297 0.60671502] [0.64135015 0.06405297 0.89328498] [0.85864985 0.56405297 0.60671502] [0.14135015 0.56405297 0.89328498] [0.64135015 0.93594703 0.39328498] [0.35864985 0.93594703 0.10671502] [0.14135015 0.43594703 0.39328498] [0.85864985 0.43594703 0.10671502] [0.19188751 0.16242861 0.26320792] [0.80811249 0.16242861 0.23679208] [0.69188751 0.66242861 0.26320792] [0.30811249 0.66242861 0.23679208] [0.80811249 0.83757139 0.73679208] [0.19188751 0.83757139 0.76320792] [0.30811249 0.33757139 0.73679208] [0.69188751 0.33757139 0.76320792] [0.36008354 0.37492757 0.55132003] [0.63991646 0.37492757 0.94867997] [0.86008354 0.87492757 0.55132003] [0.13991646 0.87492757 0.94867997] [0.63991646 0.62507243 0.44867997] [0.36008354 0.62507243 0.05132003] [0.13991646 0.12507243 0.44867997] [0.86008354 0.12507243 0.05132003] [0.41582224 0.37373667 0.52866118] [0.58417776 0.37373667 0.97133882] [0.91582224 0.87373667 0.52866118] [0.08417776 0.87373667 0.97133882] [0.58417776 0.62626333 0.47133882] [0.41582224 0.62626333 0.02866118] [0.08417776 0.12626333 0.47133882] [0.91582224 0.12626333 0.02866118] [0.47077423 0.61153197 0.62682357] [0.52922577 0.61153197 0.87317643] [0.97077423 0.11153197 0.62682357] [0.02922577 0.11153197 0.87317643] [0.52922577 0.38846803 0.37317643] [0.47077423 0.38846803 0.12682357] [0.02922577 0.88846803 0.37317643] [0.97077423 0.88846803 0.12682357] [0.32410893 0.59023187 0.45941846] [0.67589107 0.59023187 0.04058154] [0.82410893 0.09023187 0.45941846] [0.17589107 0.09023187 0.04058154] [0.67589107 0.40976813 0.54058154] [0.32410893 0.40976813 0.95941846] [0.17589107 0.90976813 0.54058154] [0.82410893 0.90976813 0.95941846] [0.54821671 0.12703286 0.01219504] [0.45178329 0.12703286 0.48780496] [0.04821671 0.62703286 0.01219504] [0.95178329 0.62703286 0.48780496] [0.45178329 0.87296714 0.98780496] [0.54821671 0.87296714 0.51219504] [0.95178329 0.37296714 0.98780496] [0.04821671 0.37296714 0.51219504] [0.54730571 0.02189623 0.94732832] [0.45269429 0.02189623 0.55267168] 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[-19.713950400393028, -1.2690441172291355e-18, 13.060827886168038]]) forces = [[ 4.93231694e-04 4.64235426e-03 -8.08197591e-04] [-4.93231694e-04 4.64235426e-03 8.08197591e-04] [ 4.93231694e-04 4.64235426e-03 -8.08197591e-04] [-4.93231694e-04 4.64235426e-03 8.08197591e-04] [-4.93231694e-04 -4.64235426e-03 8.08197591e-04] [ 4.93231694e-04 -4.64235426e-03 -8.08197591e-04] [-4.93231694e-04 -4.64235426e-03 8.08197591e-04] [ 4.93231694e-04 -4.64235426e-03 -8.08197591e-04] [-4.52918539e-04 1.28289312e-03 6.00926673e-04] [ 4.52918539e-04 1.28289312e-03 -6.00926673e-04] [-4.52918539e-04 1.28289312e-03 6.00926673e-04] [ 4.52918539e-04 1.28289312e-03 -6.00926673e-04] [ 4.52918539e-04 -1.28289312e-03 -6.00926673e-04] [-4.52918539e-04 -1.28289312e-03 6.00926673e-04] [ 4.52918539e-04 -1.28289312e-03 -6.00926673e-04] [-4.52918539e-04 -1.28289312e-03 6.00926673e-04] [-1.77237077e-03 1.41093948e-03 2.99599621e-03] [ 1.77237077e-03 1.41093948e-03 -2.99599621e-03] [-1.77237077e-03 1.41093948e-03 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7.17791557e-05] [-6.58713523e-05 8.49932226e-06 6.67694562e-05] [ 6.58713523e-05 8.49932226e-06 -6.67694562e-05] [-6.58713523e-05 8.49932226e-06 6.67694562e-05] [ 6.58713523e-05 8.49932226e-06 -6.67694562e-05] [ 6.58713523e-05 -8.49932226e-06 -6.67694562e-05] [-6.58713523e-05 -8.49932226e-06 6.67694562e-05] [ 6.58713523e-05 -8.49932226e-06 -6.67694562e-05] [-6.58713523e-05 -8.49932226e-06 6.67694562e-05] [ 1.59821582e-04 -3.37216674e-04 6.74006537e-05] [-1.59821582e-04 -3.37216674e-04 -6.74006537e-05] [ 1.59821582e-04 -3.37216674e-04 6.74006537e-05] [-1.59821582e-04 -3.37216674e-04 -6.74006537e-05] [-1.59821582e-04 3.37216674e-04 -6.74006537e-05] [ 1.59821582e-04 3.37216674e-04 6.74006537e-05] [-1.59821582e-04 3.37216674e-04 -6.74006537e-05] [ 1.59821582e-04 3.37216674e-04 6.74006537e-05] [-2.06980140e-04 2.34299663e-05 -2.60461622e-05] [ 2.06980140e-04 2.34299663e-05 2.60461622e-05] [-2.06980140e-04 2.34299663e-05 -2.60461622e-05] [ 2.06980140e-04 2.34299663e-05 2.60461622e-05] [ 2.06980140e-04 -2.34299663e-05 2.60461622e-05] [-2.06980140e-04 -2.34299663e-05 -2.60461622e-05] [ 2.06980140e-04 -2.34299663e-05 2.60461622e-05] [-2.06980140e-04 -2.34299663e-05 -2.60461622e-05] [-1.67527185e-05 -1.60358998e-04 3.90556555e-05] [ 1.67527185e-05 -1.60358998e-04 -3.90556555e-05] [-1.67527185e-05 -1.60358998e-04 3.90556555e-05] [ 1.67527185e-05 -1.60358998e-04 -3.90556555e-05] [ 1.67527185e-05 1.60358998e-04 -3.90556555e-05] [-1.67527185e-05 1.60358998e-04 3.90556555e-05] [ 1.67527185e-05 1.60358998e-04 -3.90556555e-05] [-1.67527185e-05 1.60358998e-04 3.90556555e-05] [ 4.27042921e-04 5.06098382e-03 -7.59243354e-04] [-4.27042921e-04 5.06098382e-03 7.59243354e-04] [ 4.27042921e-04 5.06098382e-03 -7.59243354e-04] [-4.27042921e-04 5.06098382e-03 7.59243354e-04] [-4.27042921e-04 -5.06098382e-03 7.59243354e-04] [ 4.27042921e-04 -5.06098382e-03 -7.59243354e-04] [-4.27042921e-04 -5.06098382e-03 7.59243354e-04] [ 4.27042921e-04 -5.06098382e-03 -7.59243354e-04] [-5.40335522e-05 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3.08148491e-05] [-1.29867660e-05 -3.04088258e-05 -3.08148491e-05] [ 1.29867660e-05 -3.04088258e-05 3.08148491e-05] [-1.29867660e-05 -3.04088258e-05 -3.08148491e-05] [-9.56433658e-03 -1.13837594e-02 -4.99335538e-03] [ 9.56433658e-03 -1.13837594e-02 4.99335538e-03] [-9.56433658e-03 -1.13837594e-02 -4.99335538e-03] [ 9.56433658e-03 -1.13837594e-02 4.99335538e-03] [ 9.56433658e-03 1.13837594e-02 4.99335538e-03] [-9.56433658e-03 1.13837594e-02 -4.99335538e-03] [ 9.56433658e-03 1.13837594e-02 4.99335538e-03] [-9.56433658e-03 1.13837594e-02 -4.99335538e-03] [-2.95354118e-05 5.15379917e-04 -3.01006234e-04] [ 2.95354118e-05 5.15379917e-04 3.01006234e-04] [-2.95354118e-05 5.15379917e-04 -3.01006234e-04] [ 2.95354118e-05 5.15379917e-04 3.01006234e-04] [ 2.95354118e-05 -5.15379917e-04 3.01006234e-04] [-2.95354118e-05 -5.15379917e-04 -3.01006234e-04] [ 2.95354118e-05 -5.15379917e-04 3.01006234e-04] [-2.95354118e-05 -5.15379917e-04 -3.01006234e-04] [-2.37110309e-03 -3.53039761e-04 -6.19904073e-04] [ 2.37110309e-03 -3.53039761e-04 6.19904073e-04] [-2.37110309e-03 -3.53039761e-04 -6.19904073e-04] [ 2.37110309e-03 -3.53039761e-04 6.19904073e-04] [ 2.37110309e-03 3.53039761e-04 6.19904073e-04] [-2.37110309e-03 3.53039761e-04 -6.19904073e-04] [ 2.37110309e-03 3.53039761e-04 6.19904073e-04] [-2.37110309e-03 3.53039761e-04 -6.19904073e-04] [ 2.87698006e-04 2.94534696e-04 -8.92861903e-05] [-2.87698006e-04 2.94534696e-04 8.92861903e-05] [ 2.87698006e-04 2.94534696e-04 -8.92861903e-05] [-2.87698006e-04 2.94534696e-04 8.92861903e-05] [-2.87698006e-04 -2.94534696e-04 8.92861903e-05] [ 2.87698006e-04 -2.94534696e-04 -8.92861903e-05] [-2.87698006e-04 -2.94534696e-04 8.92861903e-05] [ 2.87698006e-04 -2.94534696e-04 -8.92861903e-05] [-4.46762994e-03 2.86082730e-02 1.19120344e-02] [ 4.46762994e-03 2.86082730e-02 -1.19120344e-02] [-4.46762994e-03 2.86082730e-02 1.19120344e-02] [ 4.46762994e-03 2.86082730e-02 -1.19120344e-02] [ 4.46762994e-03 -2.86082730e-02 -1.19120344e-02] [-4.46762994e-03 -2.86082730e-02 1.19120344e-02] [ 4.46762994e-03 -2.86082730e-02 -1.19120344e-02] [-4.46762994e-03 -2.86082730e-02 1.19120344e-02] [-4.73939317e-04 -2.03018619e-03 2.07868447e-03] [ 4.73939317e-04 -2.03018619e-03 -2.07868447e-03] [-4.73939317e-04 -2.03018619e-03 2.07868447e-03] [ 4.73939317e-04 -2.03018619e-03 -2.07868447e-03] [ 4.73939317e-04 2.03018619e-03 -2.07868447e-03] [-4.73939317e-04 2.03018619e-03 2.07868447e-03] [ 4.73939317e-04 2.03018619e-03 -2.07868447e-03] [-4.73939317e-04 2.03018619e-03 2.07868447e-03] [-5.80822571e-03 -5.24068574e-03 7.62168999e-03] [ 5.80822571e-03 -5.24068574e-03 -7.62168999e-03] [-5.80822571e-03 -5.24068574e-03 7.62168999e-03] [ 5.80822571e-03 -5.24068574e-03 -7.62168999e-03] [ 5.80822571e-03 5.24068574e-03 -7.62168999e-03] [-5.80822571e-03 5.24068574e-03 7.62168999e-03] [ 5.80822571e-03 5.24068574e-03 -7.62168999e-03] [-5.80822571e-03 5.24068574e-03 7.62168999e-03] [ 1.59786469e-03 2.17081487e-03 2.58958595e-03] [-1.59786469e-03 2.17081487e-03 -2.58958595e-03] [ 1.59786469e-03 2.17081487e-03 2.58958595e-03] [-1.59786469e-03 2.17081487e-03 -2.58958595e-03] [-1.59786469e-03 -2.17081487e-03 -2.58958595e-03] [ 1.59786469e-03 -2.17081487e-03 2.58958595e-03] [-1.59786469e-03 -2.17081487e-03 -2.58958595e-03] [ 1.59786469e-03 -2.17081487e-03 2.58958595e-03] [ 8.96425765e-05 8.35934617e-05 -3.50539638e-04] [-8.96425765e-05 8.35934617e-05 3.50539638e-04] [ 8.96425765e-05 8.35934617e-05 -3.50539638e-04] [-8.96425765e-05 8.35934617e-05 3.50539638e-04] [-8.96425765e-05 -8.35934617e-05 3.50539638e-04] [ 8.96425765e-05 -8.35934617e-05 -3.50539638e-04] [-8.96425765e-05 -8.35934617e-05 3.50539638e-04] [ 8.96425765e-05 -8.35934617e-05 -3.50539638e-04]] stress = [ 1.20631430e-04 -3.12832915e-04 -1.53045783e-04 -4.55170696e-23 2.61748113e-06 -1.28109832e-22] energy per atom = -5.216598356663689 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0