element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB5CD3_oP80_56_e_5e_e_3e Parameter names: ['a', 'b/a', 'c/a', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3623', '1.4579683', '1.1907149', '0.98964561', '0.24857824', '0.84503725', '0.6905475', '0.066103174', '0.66363505', '0.36714223', '0.033461132', '0.86758769', '0.79860759', '0.061553444', '0.49151047', '0.16251162', '0.061315668', '0.94847417', '0.018448938', '0.23456141', '0.62206265', '0.7542386', '0.0088392377', '0.58400779', '0.017093971', '0.1923506', '0.97181226', '0.031016942', '0.18197774', '0.72007689', '0.92976349', '0.35988107', '0.83177077'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.98964561 0.24857824 0.84503725] [0.6905475 0.06610317 0.66363505] [0.36714223 0.03346113 0.86758769] [0.79860759 0.06155344 0.49151047] [0.16251162 0.06131567 0.94847417] [0.01844894 0.23456141 0.62206265] [0.7542386 0.00883924 0.58400779] [0.01709397 0.1923506 0.97181226] [0.03101694 0.18197774 0.72007689] [0.92976349 0.35988107 0.83177077]] spacegroup = 56 cell = [[7.3623, 0, 0], [0, 10.734, 0], [0, 0, 8.7664]] ========================================= Step Time Energy fmax BFGS: 0 18:38:55 -306.773457 39.8979 BFGS: 1 18:38:56 -324.217443 10.6375 BFGS: 2 18:38:57 -330.026611 8.7525 BFGS: 3 18:38:57 -333.194474 8.1333 BFGS: 4 18:38:58 -333.736641 11.6663 BFGS: 5 18:38:59 -337.854174 6.2884 BFGS: 6 18:39:00 -342.379292 3.6113 BFGS: 7 18:39:01 -342.285600 6.8468 BFGS: 8 18:39:02 -344.669942 6.0028 BFGS: 9 18:39:03 -345.581126 4.6146 BFGS: 10 18:39:05 -346.553670 5.7339 BFGS: 11 18:39:06 -347.340518 5.7197 BFGS: 12 18:39:08 -348.322103 3.1735 BFGS: 13 18:39:09 -348.988415 1.8114 BFGS: 14 18:39:10 -349.218000 1.4834 BFGS: 15 18:39:12 -349.511114 1.3263 BFGS: 16 18:39:13 -349.761410 1.0933 BFGS: 17 18:39:15 -349.994987 1.1971 BFGS: 18 18:39:16 -350.263513 1.1111 BFGS: 19 18:39:16 -350.544254 0.8530 BFGS: 20 18:39:18 -350.733080 0.7928 BFGS: 21 18:39:18 -350.895831 0.7671 BFGS: 22 18:39:20 -351.023913 0.7185 BFGS: 23 18:39:21 -351.136357 0.6797 BFGS: 24 18:39:22 -351.199169 0.7077 BFGS: 25 18:39:23 -351.280540 0.6008 BFGS: 26 18:39:24 -351.347567 0.5420 BFGS: 27 18:39:26 -351.405399 0.5001 BFGS: 28 18:39:27 -351.458326 0.4587 BFGS: 29 18:39:29 -351.505710 0.4284 BFGS: 30 18:39:29 -351.554500 0.3916 BFGS: 31 18:39:31 -351.610231 0.3652 BFGS: 32 18:39:32 -351.658570 0.3418 BFGS: 33 18:39:32 -351.669023 0.3931 BFGS: 34 18:39:34 -351.755665 0.4668 BFGS: 35 18:39:35 -351.771333 0.3239 BFGS: 36 18:39:36 -351.826983 0.3108 BFGS: 37 18:39:38 -351.878211 0.3346 BFGS: 38 18:39:40 -351.934187 0.3527 BFGS: 39 18:39:41 -351.986489 0.3784 BFGS: 40 18:39:43 -352.038905 0.3993 BFGS: 41 18:39:44 -352.119593 0.3818 BFGS: 42 18:39:45 -352.172495 0.4026 BFGS: 43 18:39:46 -352.217706 0.4049 BFGS: 44 18:39:48 -352.277583 0.4330 BFGS: 45 18:39:49 -352.320438 0.4297 BFGS: 46 18:39:50 -352.360630 0.4311 BFGS: 47 18:39:53 -352.391669 0.4241 BFGS: 48 18:39:55 -352.423218 0.4137 BFGS: 49 18:39:56 -352.450410 0.4059 BFGS: 50 18:39:58 -352.504795 0.3602 BFGS: 51 18:39:59 -352.530028 0.3593 BFGS: 52 18:40:01 -352.554796 0.3555 BFGS: 53 18:40:02 -352.579043 0.3514 BFGS: 54 18:40:03 -352.603166 0.3458 BFGS: 55 18:40:04 -352.626900 0.3404 BFGS: 56 18:40:04 -352.650572 0.3343 BFGS: 57 18:40:05 -352.673946 0.3287 BFGS: 58 18:40:06 -352.687232 0.3222 BFGS: 59 18:40:07 -352.710734 0.3166 BFGS: 60 18:40:08 -352.737277 0.3116 BFGS: 61 18:40:10 -352.760458 0.3065 BFGS: 62 18:40:11 -352.782160 0.3007 BFGS: 63 18:40:11 -352.805420 0.2942 BFGS: 64 18:40:12 -352.828030 0.2901 BFGS: 65 18:40:13 -352.857503 0.2850 BFGS: 66 18:40:14 -352.890914 0.2810 BFGS: 67 18:40:14 -352.912861 0.2754 BFGS: 68 18:40:15 -352.940006 0.2720 BFGS: 69 18:40:16 -352.961594 0.2671 BFGS: 70 18:40:17 -352.982858 0.2626 BFGS: 71 18:40:18 -353.003392 0.2574 BFGS: 72 18:40:19 -353.024724 0.2516 BFGS: 73 18:40:20 -353.049911 0.2478 BFGS: 74 18:40:21 -353.073769 0.2356 BFGS: 75 18:40:22 -353.096125 0.2281 BFGS: 76 18:40:23 -353.117603 0.2229 BFGS: 77 18:40:24 -353.138369 0.2182 BFGS: 78 18:40:25 -353.158953 0.2138 BFGS: 79 18:40:26 -353.179399 0.2093 BFGS: 80 18:40:28 -353.198658 0.2050 BFGS: 81 18:40:29 -353.217513 0.2007 BFGS: 82 18:40:29 -353.235998 0.1961 BFGS: 83 18:40:30 -353.254680 0.1899 BFGS: 84 18:40:31 -353.272519 0.1840 BFGS: 85 18:40:32 -353.289964 0.1832 BFGS: 86 18:40:33 -353.297571 0.3483 BFGS: 87 18:40:34 -353.317602 0.2938 BFGS: 88 18:40:35 -353.341692 0.2614 BFGS: 89 18:40:36 -353.357811 0.2324 BFGS: 90 18:40:36 -353.373657 0.2062 BFGS: 91 18:40:38 -353.388103 0.1845 BFGS: 92 18:40:39 -353.403422 0.1654 BFGS: 93 18:40:40 -353.418392 0.1536 BFGS: 94 18:40:41 -353.433091 0.1529 BFGS: 95 18:40:42 -353.447609 0.1522 BFGS: 96 18:40:44 -353.456264 0.1554 BFGS: 97 18:40:45 -353.468307 0.1496 BFGS: 98 18:40:46 -353.485858 0.1469 BFGS: 99 18:40:46 -353.497450 0.1444 BFGS: 100 18:40:47 -353.509332 0.1419 BFGS: 101 18:40:48 -353.520837 0.1410 BFGS: 102 18:40:48 -353.532316 0.1415 BFGS: 103 18:40:49 -353.544209 0.1422 BFGS: 104 18:40:50 -353.555651 0.1431 BFGS: 105 18:40:51 -353.567092 0.1440 BFGS: 106 18:40:52 -353.578533 0.1450 BFGS: 107 18:40:54 -353.589982 0.1461 BFGS: 108 18:40:54 -353.601442 0.1473 BFGS: 109 18:40:55 -353.613865 0.1485 BFGS: 110 18:40:56 -353.625355 0.1498 BFGS: 111 18:40:57 -353.642681 0.1512 BFGS: 112 18:40:58 -353.654120 0.1527 BFGS: 113 18:40:59 -353.665447 0.1541 BFGS: 114 18:41:00 -353.676991 0.1556 BFGS: 115 18:41:01 -353.688588 0.1571 BFGS: 116 18:41:03 -353.711457 0.1587 BFGS: 117 18:41:05 -353.723141 0.1603 BFGS: 118 18:41:06 -353.734902 0.1640 BFGS: 119 18:41:07 -353.746867 0.1679 BFGS: 120 18:41:08 -353.758765 0.1715 BFGS: 121 18:41:09 -353.770738 0.1751 BFGS: 122 18:41:10 -353.782905 0.1785 BFGS: 123 18:41:11 -353.801433 0.1819 BFGS: 124 18:41:12 -353.819648 0.1846 BFGS: 125 18:41:12 -353.835050 0.1882 BFGS: 126 18:41:13 -353.847270 0.1903 BFGS: 127 18:41:14 -353.867662 0.1936 BFGS: 128 18:41:15 -353.880163 0.1967 BFGS: 129 18:41:16 -353.897402 0.2008 BFGS: 130 18:41:17 -353.910105 0.2033 BFGS: 131 18:41:18 -353.922938 0.2069 BFGS: 132 18:41:19 -353.937409 0.2099 BFGS: 133 18:41:20 -353.950454 0.2132 BFGS: 134 18:41:21 -353.963639 0.2191 BFGS: 135 18:41:22 -353.976960 0.2249 BFGS: 136 18:41:22 -353.997041 0.2316 BFGS: 137 18:41:24 -354.025893 0.2371 BFGS: 138 18:41:25 -354.046042 0.2427 BFGS: 139 18:41:27 -354.060620 0.2488 BFGS: 140 18:41:28 -354.074989 0.2540 BFGS: 141 18:41:29 -354.089487 0.2591 BFGS: 142 18:41:30 -354.104115 0.2636 BFGS: 143 18:41:30 -354.118849 0.2738 BFGS: 144 18:41:32 -354.133799 0.2860 BFGS: 145 18:41:33 -354.151993 0.2986 BFGS: 146 18:41:34 -354.172544 0.3120 BFGS: 147 18:41:35 -354.187686 0.3263 BFGS: 148 18:41:36 -354.209550 0.3326 BFGS: 149 18:41:37 -354.239370 0.3398 BFGS: 150 18:41:39 -354.247338 0.3523 BFGS: 151 18:41:40 -354.264090 0.3562 BFGS: 152 18:41:41 -354.280902 0.3695 BFGS: 153 18:41:42 -354.305898 0.3778 BFGS: 154 18:41:43 -354.321656 0.3862 BFGS: 155 18:41:45 -354.339426 0.3983 BFGS: 156 18:41:45 -354.356713 0.4083 BFGS: 157 18:41:46 -354.374766 0.4182 BFGS: 158 18:41:47 -354.392794 0.4274 BFGS: 159 18:41:48 -354.416378 0.4353 BFGS: 160 18:41:49 -354.434831 0.4432 BFGS: 161 18:41:50 -354.454980 0.4480 BFGS: 162 18:41:51 -354.477057 0.4514 BFGS: 163 18:41:53 -354.496773 0.4504 BFGS: 164 18:41:54 -354.510450 0.4473 BFGS: 165 18:41:55 -354.531118 0.4324 BFGS: 166 18:41:56 -354.566451 0.4158 BFGS: 167 18:41:57 -354.596095 0.3960 BFGS: 168 18:41:58 -354.615938 0.3601 BFGS: 169 18:42:00 -354.648115 0.2694 BFGS: 170 18:42:01 -354.680352 0.1978 BFGS: 171 18:42:02 -354.706741 0.2665 BFGS: 172 18:42:03 -354.729156 0.4030 BFGS: 173 18:42:05 -354.765219 0.5136 BFGS: 174 18:42:05 -354.785186 0.4957 BFGS: 175 18:42:06 -354.813966 0.3371 BFGS: 176 18:42:08 -354.844093 0.3704 BFGS: 177 18:42:09 -354.854922 0.2759 BFGS: 178 18:42:09 -354.871521 0.2729 BFGS: 179 18:42:11 -354.884050 0.2596 BFGS: 180 18:42:12 -354.893256 0.2155 BFGS: 181 18:42:12 -354.909884 0.1952 BFGS: 182 18:42:14 -354.917017 0.1676 BFGS: 183 18:42:15 -354.930022 0.1545 BFGS: 184 18:42:16 -354.935772 0.1636 BFGS: 185 18:42:17 -354.940133 0.1621 BFGS: 186 18:42:19 -354.946183 0.1538 BFGS: 187 18:42:19 -354.970622 0.1406 BFGS: 188 18:42:20 -354.982113 0.1243 BFGS: 189 18:42:21 -354.986536 0.1081 BFGS: 190 18:42:22 -354.992772 0.1249 BFGS: 191 18:42:23 -354.997009 0.1333 BFGS: 192 18:42:24 -355.001222 0.1394 BFGS: 193 18:42:25 -355.005538 0.1497 BFGS: 194 18:42:26 -355.009858 0.1427 BFGS: 195 18:42:28 -355.020083 0.2107 BFGS: 196 18:42:29 -355.017454 0.2114 BFGS: 197 18:42:31 -355.022326 0.1074 BFGS: 198 18:42:32 -355.024049 0.1029 BFGS: 199 18:42:33 -355.026977 0.0995 BFGS: 200 18:42:34 -355.022809 0.0995 BFGS: 201 18:42:36 -355.035570 0.1587 BFGS: 202 18:42:36 -355.034025 0.1354 BFGS: 203 18:42:37 -355.036876 0.1371 BFGS: 204 18:42:38 -355.047373 0.1679 BFGS: 205 18:42:39 -355.053290 0.2041 BFGS: 206 18:42:40 -355.060361 0.2246 BFGS: 207 18:42:41 -355.067873 0.2271 BFGS: 208 18:42:41 -355.078341 0.2176 BFGS: 209 18:42:43 -355.081809 0.1641 BFGS: 210 18:42:44 -355.076905 0.0919 BFGS: 211 18:42:45 -355.080617 0.0849 BFGS: 212 18:42:46 -355.084714 0.0792 BFGS: 213 18:42:47 -355.088409 0.0761 BFGS: 214 18:42:49 -355.091357 0.0727 BFGS: 215 18:42:50 -355.089729 0.1072 BFGS: 216 18:42:50 -355.096399 0.0948 BFGS: 217 18:42:51 -355.093928 0.0967 BFGS: 218 18:42:52 -355.100463 0.1024 BFGS: 219 18:42:53 -355.106323 0.0620 BFGS: 220 18:42:55 -355.107924 0.0533 BFGS: 221 18:42:56 -355.109642 0.0669 BFGS: 222 18:42:56 -355.111408 0.0990 BFGS: 223 18:42:57 -355.113836 0.0947 BFGS: 224 18:42:58 -355.115270 0.0865 BFGS: 225 18:43:00 -355.117945 0.0780 BFGS: 226 18:43:00 -355.117031 0.0689 BFGS: 227 18:43:02 -355.120517 0.0619 BFGS: 228 18:43:03 -355.121868 0.0795 BFGS: 229 18:43:03 -355.125273 0.1460 BFGS: 230 18:43:04 -355.134689 0.2153 BFGS: 231 18:43:05 -355.132301 0.2903 BFGS: 232 18:43:06 -355.135086 0.2987 BFGS: 233 18:43:07 -355.144070 0.2441 BFGS: 234 18:43:07 -355.141150 0.1761 BFGS: 235 18:43:08 -355.144067 0.1141 BFGS: 236 18:43:10 -355.148153 0.0966 BFGS: 237 18:43:10 -355.153790 0.1819 BFGS: 238 18:43:11 -355.157703 0.2240 BFGS: 239 18:43:13 -355.168474 0.2656 BFGS: 240 18:43:14 -355.169041 0.1681 BFGS: 241 18:43:15 -355.176353 0.1720 BFGS: 242 18:43:16 -355.172434 0.0802 BFGS: 243 18:43:17 -355.180559 0.1053 BFGS: 244 18:43:18 -355.176277 0.0532 BFGS: 245 18:43:19 -355.177975 0.0599 BFGS: 246 18:43:20 -355.180504 0.0797 BFGS: 247 18:43:21 -355.181977 0.0975 BFGS: 248 18:43:22 -355.190227 0.1056 BFGS: 249 18:43:23 -355.186496 0.1096 BFGS: 250 18:43:24 -355.188169 0.1102 BFGS: 251 18:43:24 -355.191192 0.1039 BFGS: 252 18:43:26 -355.193369 0.0936 BFGS: 253 18:43:27 -355.195952 0.0852 BFGS: 254 18:43:28 -355.198384 0.0869 BFGS: 255 18:43:30 -355.196514 0.0729 BFGS: 256 18:43:32 -355.202942 0.0869 BFGS: 257 18:43:33 -355.205193 0.0945 BFGS: 258 18:43:33 -355.208601 0.1027 BFGS: 259 18:43:34 -355.211094 0.1191 BFGS: 260 18:43:35 -355.213873 0.1458 BFGS: 261 18:43:36 -355.215214 0.1591 BFGS: 262 18:43:37 -355.217425 0.1622 BFGS: 263 18:43:38 -355.218975 0.1604 BFGS: 264 18:43:39 -355.216559 0.1516 BFGS: 265 18:43:41 -355.226286 0.1399 BFGS: 266 18:43:42 -355.227071 0.1289 BFGS: 267 18:43:43 -355.227896 0.1138 BFGS: 268 18:43:43 -355.229451 0.0970 BFGS: 269 18:43:44 -355.244770 0.0786 BFGS: 270 18:43:45 -355.246266 0.0666 BFGS: 271 18:43:46 -355.247983 0.0557 BFGS: 272 18:43:47 -355.248965 0.0490 BFGS: 273 18:43:47 -355.257184 0.2711 BFGS: 274 18:43:48 -355.234638 0.0852 BFGS: 275 18:43:49 -355.244413 0.2341 BFGS: 276 18:43:49 -355.235268 0.2015 BFGS: 277 18:43:50 -355.238498 0.0929 BFGS: 278 18:43:51 -355.267344 0.2107 BFGS: 279 18:43:52 -355.260059 0.1107 BFGS: 280 18:43:53 -355.269319 0.1342 BFGS: 281 18:43:53 -355.269964 0.1089 BFGS: 282 18:43:54 -355.243691 0.2165 BFGS: 283 18:43:54 -355.243992 0.2159 BFGS: 284 18:43:56 -355.253572 0.0696 BFGS: 285 18:43:56 -355.254039 0.0551 BFGS: 286 18:43:58 -355.246080 0.2351 BFGS: 287 18:43:59 -355.255144 0.0957 BFGS: 288 18:44:00 -355.255743 0.1236 BFGS: 289 18:44:01 -355.261699 0.1476 BFGS: 290 18:44:01 -355.262421 0.1403 BFGS: 291 18:44:02 -355.256387 0.0817 BFGS: 292 18:44:03 -355.257004 0.0915 BFGS: 293 18:44:03 -355.252957 0.1695 BFGS: 294 18:44:05 -355.254047 0.1716 BFGS: 295 18:44:06 -355.257637 0.0716 BFGS: 296 18:44:06 -355.263395 0.1245 BFGS: 297 18:44:07 -355.255391 0.1894 BFGS: 298 18:44:07 -355.255339 0.1975 BFGS: 299 18:44:08 -355.278574 0.2189 BFGS: 300 18:44:10 -355.278657 0.1288 BFGS: 301 18:44:11 -355.279234 0.1267 BFGS: 302 18:44:12 -355.280834 0.1137 BFGS: 303 18:44:13 -355.282275 0.1067 BFGS: 304 18:44:14 -355.283825 0.1013 BFGS: 305 18:44:16 -355.283007 0.0954 BFGS: 306 18:44:17 -355.285406 0.0771 BFGS: 307 18:44:18 -355.279514 0.1306 BFGS: 308 18:44:19 -355.280629 0.1118 BFGS: 309 18:44:19 -355.283058 0.0670 BFGS: 310 18:44:21 -355.284152 0.0690 BFGS: 311 18:44:22 -355.282959 0.1274 BFGS: 312 18:44:23 -355.283811 0.1092 BFGS: 313 18:44:24 -355.292198 0.0746 BFGS: 314 18:44:26 -355.292900 0.0753 BFGS: 315 18:44:27 -355.283603 0.0649 BFGS: 316 18:44:28 -355.284760 0.0598 BFGS: 317 18:44:29 -355.292160 0.0717 BFGS: 318 18:44:30 -355.293199 0.0654 BFGS: 319 18:44:31 -355.283494 0.0655 BFGS: 320 18:44:32 -355.284987 0.0593 BFGS: 321 18:44:33 -355.291909 0.0723 BFGS: 322 18:44:35 -355.293166 0.0630 BFGS: 323 18:44:36 -355.283613 0.0677 BFGS: 324 18:44:37 -355.285343 0.0599 BFGS: 325 18:44:37 -355.282764 0.2209 BFGS: 326 18:44:38 -355.291007 0.0758 BFGS: 327 18:44:39 -355.284650 0.0706 BFGS: 328 18:44:40 -355.291577 0.0571 BFGS: 329 18:44:42 -355.285648 0.0578 BFGS: 330 18:44:43 -355.291709 0.0572 BFGS: 331 18:44:44 -355.293745 0.0573 BFGS: 332 18:44:45 -355.276236 0.2617 BFGS: 333 18:44:46 -355.285917 0.0633 BFGS: 334 18:44:47 -355.292099 0.0518 BFGS: 335 18:44:49 -355.286233 0.0601 BFGS: 336 18:44:49 -355.284827 0.2453 BFGS: 337 18:44:51 -355.292243 0.0512 BFGS: 338 18:44:52 -355.292290 0.0460 BFGS: 339 18:44:53 -355.277084 0.2984 BFGS: 340 18:44:54 -355.283501 0.2444 BFGS: 341 18:44:55 -355.290975 0.0843 BFGS: 342 18:44:55 -355.286057 0.0607 BFGS: 343 18:44:56 -355.282987 0.2591 BFGS: 344 18:44:57 -355.292261 0.0492 BFGS: 345 18:44:58 -355.292354 0.0438 BFGS: 346 18:44:59 -355.277347 0.2936 BFGS: 347 18:45:01 -355.292416 0.0430 BFGS: 348 18:45:02 -355.283717 0.2418 BFGS: 349 18:45:03 -355.286520 0.0638 BFGS: 350 18:45:04 -355.292434 0.0451 BFGS: 351 18:45:05 -355.292448 0.0447 BFGS: 352 18:45:06 -355.277780 0.2855 BFGS: 353 18:45:07 -355.286542 0.0655 BFGS: 354 18:45:08 -355.292458 0.0437 BFGS: 355 18:45:09 -355.292469 0.0436 BFGS: 356 18:45:10 -355.277806 0.2866 BFGS: 357 18:45:11 -355.286566 0.0657 BFGS: 358 18:45:11 -355.292472 0.0430 BFGS: 359 18:45:12 -355.292487 0.0430 BFGS: 360 18:45:13 -355.279786 0.2864 BFGS: 361 18:45:15 -355.286597 0.0661 BFGS: 362 18:45:16 -355.292493 0.0424 BFGS: 363 18:45:17 -355.292515 0.0424 BFGS: 364 18:45:18 -355.279807 0.2858 BFGS: 365 18:45:19 -355.277910 0.2866 BFGS: 366 18:45:20 -355.292282 0.0422 BFGS: 367 18:45:21 -355.292480 0.0423 BFGS: 368 18:45:23 -355.277908 0.2854 BFGS: 369 18:45:24 -355.292557 0.0421 BFGS: 370 18:45:25 -355.292581 0.0419 BFGS: 371 18:45:26 -355.279859 0.2876 BFGS: 372 18:45:27 -355.288681 0.0659 BFGS: 373 18:45:28 -355.292559 0.0429 BFGS: 374 18:45:28 -355.292613 0.0411 BFGS: 375 18:45:30 -355.279940 0.2899 BFGS: 376 18:45:31 -355.286812 0.0681 BFGS: 377 18:45:32 -355.292689 0.0384 BFGS: 378 18:45:33 -355.292766 0.0374 BFGS: 379 18:45:35 -355.287167 0.0734 BFGS: 380 18:45:36 -355.287427 0.0765 BFGS: 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0.0168 BFGS: 9683 20:59:02 -355.294456 0.0161 BFGS: 9684 20:59:02 -355.286590 0.0855 BFGS: 9685 20:59:03 -355.288555 0.0834 BFGS: 9686 20:59:03 -355.293977 0.0210 BFGS: 9687 20:59:03 -355.294108 0.0196 BFGS: 9688 20:59:03 -355.288082 0.0838 BFGS: 9689 20:59:04 -355.294222 0.0185 BFGS: 9690 20:59:04 -355.294303 0.0177 BFGS: 9691 20:59:05 -355.287299 0.0846 BFGS: 9692 20:59:06 -355.294392 0.0168 BFGS: 9693 20:59:06 -355.294456 0.0161 BFGS: 9694 20:59:06 -355.286589 0.0855 BFGS: 9695 20:59:07 -355.288554 0.0834 BFGS: 9696 20:59:08 -355.293977 0.0210 BFGS: 9697 20:59:08 -355.294108 0.0196 BFGS: 9698 20:59:09 -355.288081 0.0838 BFGS: 9699 20:59:09 -355.294222 0.0185 BFGS: 9700 20:59:10 -355.294303 0.0177 BFGS: 9701 20:59:10 -355.287299 0.0846 BFGS: 9702 20:59:11 -355.294392 0.0168 BFGS: 9703 20:59:11 -355.294457 0.0161 BFGS: 9704 20:59:12 -355.286589 0.0855 BFGS: 9705 20:59:12 -355.288553 0.0834 BFGS: 9706 20:59:12 -355.293978 0.0210 BFGS: 9707 20:59:13 -355.294108 0.0196 BFGS: 9708 20:59:13 -355.288081 0.0838 BFGS: 9709 20:59:14 -355.294223 0.0185 BFGS: 9710 20:59:14 -355.294304 0.0177 BFGS: 9711 20:59:15 -355.287298 0.0846 BFGS: 9712 20:59:16 -355.294392 0.0168 BFGS: 9713 20:59:16 -355.294457 0.0161 BFGS: 9714 20:59:17 -355.286588 0.0855 BFGS: 9715 20:59:18 -355.288553 0.0834 BFGS: 9716 20:59:18 -355.293978 0.0210 BFGS: 9717 20:59:19 -355.294109 0.0196 BFGS: 9718 20:59:20 -355.288080 0.0838 BFGS: 9719 20:59:20 -355.294223 0.0185 BFGS: 9720 20:59:21 -355.294304 0.0177 BFGS: 9721 20:59:21 -355.287298 0.0846 BFGS: 9722 20:59:21 -355.294392 0.0168 BFGS: 9723 20:59:21 -355.294457 0.0161 BFGS: 9724 20:59:21 -355.286588 0.0855 BFGS: 9725 20:59:22 -355.288553 0.0834 BFGS: 9726 20:59:22 -355.293978 0.0210 BFGS: 9727 20:59:22 -355.294109 0.0196 BFGS: 9728 20:59:23 -355.288080 0.0838 BFGS: 9729 20:59:23 -355.294223 0.0185 BFGS: 9730 20:59:24 -355.294304 0.0177 BFGS: 9731 20:59:25 -355.287298 0.0846 BFGS: 9732 20:59:25 -355.294392 0.0168 BFGS: 9733 20:59:26 -355.294457 0.0161 BFGS: 9734 20:59:26 -355.286589 0.0855 BFGS: 9735 20:59:27 -355.288552 0.0834 BFGS: 9736 20:59:27 -355.293978 0.0210 BFGS: 9737 20:59:28 -355.294109 0.0196 BFGS: 9738 20:59:28 -355.288080 0.0838 BFGS: 9739 20:59:29 -355.294223 0.0185 BFGS: 9740 20:59:30 -355.294304 0.0177 BFGS: 9741 20:59:30 -355.287298 0.0846 BFGS: 9742 20:59:31 -355.294392 0.0168 BFGS: 9743 20:59:31 -355.294457 0.0161 BFGS: 9744 20:59:32 -355.286589 0.0855 BFGS: 9745 20:59:32 -355.288552 0.0834 BFGS: 9746 20:59:33 -355.293978 0.0210 BFGS: 9747 20:59:34 -355.294109 0.0196 BFGS: 9748 20:59:35 -355.288080 0.0838 BFGS: 9749 20:59:35 -355.294223 0.0185 BFGS: 9750 20:59:36 -355.294304 0.0177 BFGS: 9751 20:59:37 -355.287298 0.0846 BFGS: 9752 20:59:38 -355.294392 0.0168 BFGS: 9753 20:59:38 -355.294457 0.0161 BFGS: 9754 20:59:38 -355.286589 0.0855 BFGS: 9755 20:59:38 -355.288552 0.0834 BFGS: 9756 20:59:39 -355.293978 0.0210 BFGS: 9757 20:59:40 -355.294109 0.0196 BFGS: 9758 20:59:40 -355.288080 0.0838 BFGS: 9759 20:59:40 -355.294223 0.0185 BFGS: 9760 20:59:41 -355.294304 0.0177 BFGS: 9761 20:59:41 -355.287299 0.0846 BFGS: 9762 20:59:42 -355.294392 0.0168 BFGS: 9763 20:59:42 -355.294457 0.0161 BFGS: 9764 20:59:43 -355.286590 0.0855 BFGS: 9765 20:59:43 -355.288553 0.0834 BFGS: 9766 20:59:44 -355.293978 0.0210 BFGS: 9767 20:59:44 -355.294109 0.0196 BFGS: 9768 20:59:45 -355.288080 0.0838 BFGS: 9769 20:59:46 -355.294223 0.0185 BFGS: 9770 20:59:46 -355.294304 0.0177 BFGS: 9771 20:59:47 -355.287299 0.0846 BFGS: 9772 20:59:48 -355.294392 0.0168 BFGS: 9773 20:59:49 -355.294457 0.0161 BFGS: 9774 20:59:49 -355.286590 0.0855 BFGS: 9775 20:59:50 -355.288553 0.0834 BFGS: 9776 20:59:50 -355.293978 0.0210 BFGS: 9777 20:59:51 -355.294109 0.0196 BFGS: 9778 20:59:51 -355.288081 0.0838 BFGS: 9779 20:59:52 -355.294223 0.0185 BFGS: 9780 20:59:52 -355.294304 0.0177 BFGS: 9781 20:59:52 -355.287299 0.0846 BFGS: 9782 20:59:53 -355.294392 0.0168 BFGS: 9783 20:59:53 -355.294457 0.0161 BFGS: 9784 20:59:54 -355.286590 0.0855 BFGS: 9785 20:59:55 -355.288553 0.0834 BFGS: 9786 20:59:55 -355.293978 0.0210 BFGS: 9787 20:59:56 -355.294109 0.0196 BFGS: 9788 20:59:56 -355.288081 0.0838 BFGS: 9789 20:59:57 -355.294223 0.0185 BFGS: 9790 20:59:57 -355.294304 0.0177 BFGS: 9791 20:59:58 -355.287300 0.0846 BFGS: 9792 20:59:58 -355.294392 0.0168 BFGS: 9793 20:59:58 -355.294457 0.0161 BFGS: 9794 20:59:59 -355.286591 0.0855 BFGS: 9795 20:59:59 -355.288553 0.0834 BFGS: 9796 21:00:00 -355.293978 0.0210 BFGS: 9797 21:00:00 -355.294109 0.0196 BFGS: 9798 21:00:00 -355.288081 0.0838 BFGS: 9799 21:00:01 -355.294223 0.0185 BFGS: 9800 21:00:01 -355.294304 0.0177 BFGS: 9801 21:00:02 -355.287300 0.0846 BFGS: 9802 21:00:02 -355.294392 0.0168 BFGS: 9803 21:00:03 -355.294457 0.0161 BFGS: 9804 21:00:03 -355.286591 0.0855 BFGS: 9805 21:00:03 -355.288553 0.0834 BFGS: 9806 21:00:04 -355.293978 0.0210 BFGS: 9807 21:00:05 -355.294109 0.0196 BFGS: 9808 21:00:05 -355.288081 0.0838 BFGS: 9809 21:00:06 -355.294223 0.0185 BFGS: 9810 21:00:06 -355.294304 0.0177 BFGS: 9811 21:00:07 -355.287300 0.0846 BFGS: 9812 21:00:07 -355.294392 0.0168 BFGS: 9813 21:00:08 -355.294457 0.0161 BFGS: 9814 21:00:08 -355.286592 0.0855 BFGS: 9815 21:00:09 -355.288553 0.0834 BFGS: 9816 21:00:10 -355.293979 0.0210 BFGS: 9817 21:00:10 -355.294109 0.0196 BFGS: 9818 21:00:11 -355.288082 0.0838 BFGS: 9819 21:00:11 -355.294223 0.0185 BFGS: 9820 21:00:12 -355.294304 0.0177 BFGS: 9821 21:00:13 -355.287301 0.0846 BFGS: 9822 21:00:13 -355.294392 0.0168 BFGS: 9823 21:00:14 -355.294457 0.0161 BFGS: 9824 21:00:14 -355.286592 0.0855 BFGS: 9825 21:00:15 -355.288553 0.0834 BFGS: 9826 21:00:15 -355.293979 0.0210 BFGS: 9827 21:00:16 -355.294109 0.0196 BFGS: 9828 21:00:17 -355.288082 0.0838 BFGS: 9829 21:00:17 -355.294223 0.0185 BFGS: 9830 21:00:18 -355.294304 0.0177 BFGS: 9831 21:00:18 -355.287301 0.0846 BFGS: 9832 21:00:19 -355.294392 0.0168 BFGS: 9833 21:00:19 -355.294457 0.0161 BFGS: 9834 21:00:20 -355.286593 0.0855 BFGS: 9835 21:00:20 -355.288553 0.0834 BFGS: 9836 21:00:20 -355.293979 0.0210 BFGS: 9837 21:00:21 -355.294109 0.0196 BFGS: 9838 21:00:21 -355.288082 0.0838 BFGS: 9839 21:00:21 -355.294223 0.0185 BFGS: 9840 21:00:22 -355.294304 0.0177 BFGS: 9841 21:00:22 -355.287302 0.0846 BFGS: 9842 21:00:23 -355.294392 0.0168 BFGS: 9843 21:00:23 -355.294457 0.0161 BFGS: 9844 21:00:23 -355.286593 0.0856 BFGS: 9845 21:00:24 -355.288554 0.0834 BFGS: 9846 21:00:24 -355.293979 0.0210 BFGS: 9847 21:00:25 -355.294109 0.0196 BFGS: 9848 21:00:26 -355.288082 0.0838 BFGS: 9849 21:00:26 -355.294223 0.0185 BFGS: 9850 21:00:27 -355.294304 0.0177 BFGS: 9851 21:00:27 -355.287302 0.0846 BFGS: 9852 21:00:28 -355.294392 0.0168 BFGS: 9853 21:00:29 -355.294457 0.0161 BFGS: 9854 21:00:29 -355.286594 0.0856 BFGS: 9855 21:00:30 -355.288554 0.0834 BFGS: 9856 21:00:30 -355.293979 0.0210 BFGS: 9857 21:00:31 -355.294109 0.0196 BFGS: 9858 21:00:31 -355.288083 0.0838 BFGS: 9859 21:00:31 -355.294223 0.0185 BFGS: 9860 21:00:32 -355.294304 0.0177 BFGS: 9861 21:00:32 -355.287302 0.0846 BFGS: 9862 21:00:33 -355.294392 0.0168 BFGS: 9863 21:00:34 -355.294457 0.0161 BFGS: 9864 21:00:34 -355.286594 0.0856 BFGS: 9865 21:00:35 -355.288554 0.0834 BFGS: 9866 21:00:35 -355.293979 0.0210 BFGS: 9867 21:00:36 -355.294109 0.0196 BFGS: 9868 21:00:37 -355.288083 0.0838 BFGS: 9869 21:00:37 -355.294223 0.0185 BFGS: 9870 21:00:37 -355.294304 0.0177 BFGS: 9871 21:00:38 -355.287303 0.0846 BFGS: 9872 21:00:38 -355.294392 0.0168 BFGS: 9873 21:00:39 -355.294457 0.0161 BFGS: 9874 21:00:40 -355.286595 0.0856 BFGS: 9875 21:00:40 -355.288554 0.0834 BFGS: 9876 21:00:41 -355.293979 0.0210 BFGS: 9877 21:00:41 -355.294109 0.0196 BFGS: 9878 21:00:42 -355.288083 0.0838 BFGS: 9879 21:00:43 -355.294223 0.0185 BFGS: 9880 21:00:43 -355.294304 0.0177 BFGS: 9881 21:00:44 -355.287303 0.0846 BFGS: 9882 21:00:44 -355.294392 0.0168 BFGS: 9883 21:00:45 -355.294457 0.0161 BFGS: 9884 21:00:46 -355.286596 0.0856 BFGS: 9885 21:00:46 -355.288554 0.0834 BFGS: 9886 21:00:47 -355.293979 0.0210 BFGS: 9887 21:00:47 -355.294109 0.0196 BFGS: 9888 21:00:48 -355.288083 0.0838 BFGS: 9889 21:00:49 -355.294223 0.0185 BFGS: 9890 21:00:50 -355.294304 0.0177 BFGS: 9891 21:00:50 -355.287304 0.0846 BFGS: 9892 21:00:51 -355.294392 0.0168 BFGS: 9893 21:00:51 -355.294457 0.0161 BFGS: 9894 21:00:52 -355.286596 0.0856 BFGS: 9895 21:00:54 -355.288555 0.0834 BFGS: 9896 21:00:54 -355.293979 0.0210 BFGS: 9897 21:00:55 -355.294109 0.0196 BFGS: 9898 21:00:55 -355.288084 0.0838 BFGS: 9899 21:00:56 -355.294223 0.0185 BFGS: 9900 21:00:56 -355.294304 0.0177 BFGS: 9901 21:00:57 -355.287304 0.0846 BFGS: 9902 21:00:58 -355.294392 0.0168 BFGS: 9903 21:00:59 -355.294457 0.0161 BFGS: 9904 21:00:59 -355.286597 0.0856 BFGS: 9905 21:01:00 -355.288555 0.0834 BFGS: 9906 21:01:00 -355.293979 0.0210 BFGS: 9907 21:01:01 -355.294109 0.0196 BFGS: 9908 21:01:02 -355.288084 0.0838 BFGS: 9909 21:01:02 -355.294223 0.0185 BFGS: 9910 21:01:03 -355.294304 0.0177 BFGS: 9911 21:01:03 -355.287305 0.0846 BFGS: 9912 21:01:04 -355.294392 0.0168 BFGS: 9913 21:01:04 -355.294457 0.0161 BFGS: 9914 21:01:04 -355.286597 0.0856 BFGS: 9915 21:01:05 -355.288555 0.0834 BFGS: 9916 21:01:06 -355.293979 0.0210 BFGS: 9917 21:01:06 -355.294109 0.0196 BFGS: 9918 21:01:07 -355.288084 0.0838 BFGS: 9919 21:01:07 -355.294223 0.0185 BFGS: 9920 21:01:07 -355.294304 0.0177 BFGS: 9921 21:01:08 -355.287305 0.0846 BFGS: 9922 21:01:09 -355.294392 0.0168 BFGS: 9923 21:01:09 -355.294456 0.0161 BFGS: 9924 21:01:10 -355.286598 0.0856 BFGS: 9925 21:01:10 -355.288555 0.0834 BFGS: 9926 21:01:11 -355.293979 0.0210 BFGS: 9927 21:01:11 -355.294109 0.0196 BFGS: 9928 21:01:12 -355.288084 0.0838 BFGS: 9929 21:01:13 -355.294223 0.0185 BFGS: 9930 21:01:13 -355.294304 0.0177 BFGS: 9931 21:01:14 -355.287305 0.0846 BFGS: 9932 21:01:14 -355.294392 0.0168 BFGS: 9933 21:01:15 -355.294456 0.0161 BFGS: 9934 21:01:15 -355.286598 0.0856 BFGS: 9935 21:01:16 -355.288555 0.0834 BFGS: 9936 21:01:16 -355.293979 0.0210 BFGS: 9937 21:01:17 -355.294109 0.0196 BFGS: 9938 21:01:17 -355.288085 0.0838 BFGS: 9939 21:01:18 -355.294223 0.0185 BFGS: 9940 21:01:18 -355.294304 0.0177 BFGS: 9941 21:01:19 -355.287306 0.0846 BFGS: 9942 21:01:19 -355.294392 0.0168 BFGS: 9943 21:01:20 -355.294456 0.0161 BFGS: 9944 21:01:20 -355.286599 0.0856 BFGS: 9945 21:01:21 -355.288555 0.0834 BFGS: 9946 21:01:21 -355.293979 0.0210 BFGS: 9947 21:01:22 -355.294109 0.0196 BFGS: 9948 21:01:22 -355.288085 0.0838 BFGS: 9949 21:01:23 -355.294223 0.0185 BFGS: 9950 21:01:23 -355.294304 0.0177 BFGS: 9951 21:01:24 -355.287306 0.0846 BFGS: 9952 21:01:24 -355.294392 0.0168 BFGS: 9953 21:01:25 -355.294456 0.0161 BFGS: 9954 21:01:25 -355.286599 0.0856 BFGS: 9955 21:01:26 -355.288556 0.0834 BFGS: 9956 21:01:26 -355.293979 0.0210 BFGS: 9957 21:01:27 -355.294109 0.0196 BFGS: 9958 21:01:27 -355.288085 0.0838 BFGS: 9959 21:01:28 -355.294223 0.0185 BFGS: 9960 21:01:29 -355.294304 0.0177 BFGS: 9961 21:01:29 -355.287307 0.0846 BFGS: 9962 21:01:30 -355.294392 0.0168 BFGS: 9963 21:01:31 -355.294456 0.0161 BFGS: 9964 21:01:32 -355.286600 0.0856 BFGS: 9965 21:01:32 -355.288556 0.0834 BFGS: 9966 21:01:32 -355.293979 0.0210 BFGS: 9967 21:01:33 -355.294109 0.0196 BFGS: 9968 21:01:33 -355.288086 0.0838 BFGS: 9969 21:01:34 -355.294223 0.0185 BFGS: 9970 21:01:34 -355.294304 0.0177 BFGS: 9971 21:01:34 -355.287307 0.0846 BFGS: 9972 21:01:34 -355.294392 0.0168 BFGS: 9973 21:01:34 -355.294456 0.0161 BFGS: 9974 21:01:35 -355.286600 0.0856 BFGS: 9975 21:01:35 -355.288556 0.0834 BFGS: 9976 21:01:35 -355.293979 0.0210 BFGS: 9977 21:01:35 -355.294110 0.0196 BFGS: 9978 21:01:35 -355.288086 0.0838 BFGS: 9979 21:01:35 -355.294223 0.0185 BFGS: 9980 21:01:35 -355.294304 0.0177 BFGS: 9981 21:01:36 -355.287307 0.0846 BFGS: 9982 21:01:36 -355.294392 0.0168 BFGS: 9983 21:01:36 -355.294456 0.0161 BFGS: 9984 21:01:36 -355.286601 0.0856 BFGS: 9985 21:01:36 -355.288556 0.0834 BFGS: 9986 21:01:37 -355.293979 0.0210 BFGS: 9987 21:01:37 -355.294110 0.0196 BFGS: 9988 21:01:37 -355.288086 0.0838 BFGS: 9989 21:01:37 -355.294223 0.0185 BFGS: 9990 21:01:37 -355.294304 0.0177 BFGS: 9991 21:01:37 -355.287308 0.0846 BFGS: 9992 21:01:37 -355.294392 0.0168 BFGS: 9993 21:01:38 -355.294456 0.0161 BFGS: 9994 21:01:38 -355.286601 0.0856 BFGS: 9995 21:01:38 -355.288556 0.0834 BFGS: 9996 21:01:38 -355.293979 0.0210 BFGS: 9997 21:01:39 -355.294110 0.0196 BFGS: 9998 21:01:39 -355.288086 0.0838 BFGS: 9999 21:01:39 -355.294223 0.0185 BFGS: 10000 21:01:40 -355.294304 0.0177 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.01474980507448894 eV/Angstrom Maximum stress component: 0.0004415537589154752 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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'] basis = [[2.34443896e-02 2.17937115e-01 8.69633910e-01] [4.76555610e-01 2.82062885e-01 8.69633910e-01] [9.76555610e-01 7.17937115e-01 6.30366090e-01] [5.23444390e-01 7.82062885e-01 6.30366090e-01] [9.76555610e-01 7.82062885e-01 1.30366090e-01] [5.23444390e-01 7.17937115e-01 1.30366090e-01] [2.34443896e-02 2.82062885e-01 3.69633910e-01] [4.76555610e-01 2.17937115e-01 3.69633910e-01] [6.52540458e-01 1.14700868e-01 6.81282845e-01] [8.47459542e-01 3.85299132e-01 6.81282845e-01] [3.47459542e-01 6.14700868e-01 8.18717155e-01] [1.52540458e-01 8.85299132e-01 8.18717155e-01] [3.47459542e-01 8.85299132e-01 3.18717155e-01] [1.52540458e-01 6.14700868e-01 3.18717155e-01] [6.52540458e-01 3.85299132e-01 1.81282845e-01] [8.47459542e-01 1.14700868e-01 1.81282845e-01] [3.67827656e-01 5.86027654e-04 8.15486910e-01] [1.32172344e-01 4.99413972e-01 8.15486910e-01] [6.32172344e-01 5.00586028e-01 6.84513090e-01] [8.67827656e-01 9.99413972e-01 6.84513090e-01] [6.32172344e-01 9.99413972e-01 1.84513090e-01] [8.67827656e-01 5.00586028e-01 1.84513090e-01] [3.67827656e-01 4.99413972e-01 3.15486910e-01] [1.32172344e-01 5.86027654e-04 3.15486910e-01] [8.53467326e-01 1.21385689e-01 5.07877837e-01] [6.46532674e-01 3.78614311e-01 5.07877837e-01] [1.46532674e-01 6.21385689e-01 9.92122163e-01] [3.53467326e-01 8.78614311e-01 9.92122163e-01] [1.46532674e-01 8.78614311e-01 4.92122163e-01] [3.53467326e-01 6.21385689e-01 4.92122163e-01] [8.53467326e-01 3.78614311e-01 7.87783745e-03] [6.46532674e-01 1.21385689e-01 7.87783745e-03] [1.74540385e-01 3.67936863e-02 9.71764220e-01] [3.25459615e-01 4.63206314e-01 9.71764220e-01] [8.25459615e-01 5.36793686e-01 5.28235780e-01] [6.74540385e-01 9.63206314e-01 5.28235780e-01] [8.25459615e-01 9.63206314e-01 2.82357801e-02] [6.74540385e-01 5.36793686e-01 2.82357801e-02] [1.74540385e-01 4.63206314e-01 4.71764220e-01] [3.25459615e-01 3.67936863e-02 4.71764220e-01] [6.45664105e-02 2.09928970e-01 6.53988673e-01] [4.35433590e-01 2.90071030e-01 6.53988673e-01] [9.35433590e-01 7.09928970e-01 8.46011327e-01] [5.64566410e-01 7.90071030e-01 8.46011327e-01] [9.35433590e-01 7.90071030e-01 3.46011327e-01] [5.64566410e-01 7.09928970e-01 3.46011327e-01] [6.45664105e-02 2.90071030e-01 1.53988673e-01] [4.35433590e-01 2.09928970e-01 1.53988673e-01] [7.67924932e-01 5.37081430e-02 6.17355071e-01] [7.32075068e-01 4.46291857e-01 6.17355071e-01] [2.32075068e-01 5.53708143e-01 8.82644929e-01] [2.67924932e-01 9.46291857e-01 8.82644929e-01] [2.32075068e-01 9.46291857e-01 3.82644929e-01] [2.67924932e-01 5.53708143e-01 3.82644929e-01] [7.67924932e-01 4.46291857e-01 1.17355071e-01] [7.32075068e-01 5.37081430e-02 1.17355071e-01] [6.13964340e-02 1.67395676e-01 5.74453236e-03] [4.38603566e-01 3.32604324e-01 5.74453236e-03] [9.38603566e-01 6.67395676e-01 4.94255468e-01] [5.61396434e-01 8.32604324e-01 4.94255468e-01] [9.38603566e-01 8.32604324e-01 9.94255468e-01] [5.61396434e-01 6.67395676e-01 9.94255468e-01] [6.13964340e-02 3.32604324e-01 5.05744532e-01] [4.38603566e-01 1.67395676e-01 5.05744532e-01] [9.54738107e-02 1.44771522e-01 7.43213367e-01] [4.04526189e-01 3.55228478e-01 7.43213367e-01] [9.04526189e-01 6.44771522e-01 7.56786633e-01] [5.95473811e-01 8.55228478e-01 7.56786633e-01] [9.04526189e-01 8.55228478e-01 2.56786633e-01] [5.95473811e-01 6.44771522e-01 2.56786633e-01] [9.54738107e-02 3.55228478e-01 2.43213367e-01] [4.04526189e-01 1.44771522e-01 2.43213367e-01] [9.19330898e-01 3.35933938e-01 8.51111848e-01] [5.80669102e-01 1.64066062e-01 8.51111848e-01] [8.06691023e-02 8.35933938e-01 6.48888152e-01] [4.19330898e-01 6.64066062e-01 6.48888152e-01] [8.06691023e-02 6.64066062e-01 1.48888152e-01] [4.19330898e-01 8.35933938e-01 1.48888152e-01] [9.19330898e-01 1.64066062e-01 3.51111848e-01] [5.80669102e-01 3.35933938e-01 3.51111848e-01]] cellpar = Cell([[6.570019210689358, -9.820008410338671e-36, 0.0], [-1.8375953520445054e-35, 9.570963890755474, 0.0], [0.0, 0.0, 8.893312133126281]]) forces = [[ 6.55587284e-04 -1.17091326e-03 2.67633765e-03] [-6.55587284e-04 1.17091326e-03 2.67633765e-03] [-6.55587284e-04 -1.17091326e-03 -2.67633765e-03] [ 6.55587284e-04 1.17091326e-03 -2.67633765e-03] [-6.55587284e-04 1.17091326e-03 -2.67633765e-03] [ 6.55587284e-04 -1.17091326e-03 -2.67633765e-03] [ 6.55587284e-04 1.17091326e-03 2.67633765e-03] [-6.55587284e-04 -1.17091326e-03 2.67633765e-03] [ 3.56322822e-04 -3.31250464e-04 -3.26319689e-04] [-3.56322822e-04 3.31250464e-04 -3.26319689e-04] [-3.56322822e-04 -3.31250464e-04 3.26319689e-04] [ 3.56322822e-04 3.31250464e-04 3.26319689e-04] [-3.56322822e-04 3.31250464e-04 3.26319689e-04] [ 3.56322822e-04 -3.31250464e-04 3.26319689e-04] [ 3.56322822e-04 3.31250464e-04 -3.26319689e-04] [-3.56322822e-04 -3.31250464e-04 -3.26319689e-04] [-2.61870498e-04 -2.22504930e-04 2.31291435e-04] [ 2.61870498e-04 2.22504930e-04 2.31291435e-04] [ 2.61870498e-04 -2.22504930e-04 -2.31291435e-04] [-2.61870498e-04 2.22504930e-04 -2.31291435e-04] [ 2.61870498e-04 2.22504930e-04 -2.31291435e-04] [-2.61870498e-04 -2.22504930e-04 -2.31291435e-04] [-2.61870498e-04 2.22504930e-04 2.31291435e-04] [ 2.61870498e-04 -2.22504930e-04 2.31291435e-04] [-4.10398740e-04 -4.69128301e-04 7.20814234e-04] [ 4.10398740e-04 4.69128301e-04 7.20814234e-04] [ 4.10398740e-04 -4.69128301e-04 -7.20814234e-04] [-4.10398740e-04 4.69128301e-04 -7.20814234e-04] [ 4.10398740e-04 4.69128301e-04 -7.20814234e-04] [-4.10398740e-04 -4.69128301e-04 -7.20814234e-04] [-4.10398740e-04 4.69128301e-04 7.20814234e-04] [ 4.10398740e-04 -4.69128301e-04 7.20814234e-04] [ 1.90522226e-04 -2.00052153e-04 -4.78833019e-04] [-1.90522226e-04 2.00052153e-04 -4.78833019e-04] [-1.90522226e-04 -2.00052153e-04 4.78833019e-04] [ 1.90522226e-04 2.00052153e-04 4.78833019e-04] [-1.90522226e-04 2.00052153e-04 4.78833019e-04] [ 1.90522226e-04 -2.00052153e-04 4.78833019e-04] [ 1.90522226e-04 2.00052153e-04 -4.78833019e-04] [-1.90522226e-04 -2.00052153e-04 -4.78833019e-04] [-3.92990124e-06 2.44737460e-04 -2.88263596e-04] [ 3.92990124e-06 -2.44737460e-04 -2.88263596e-04] [ 3.92990124e-06 2.44737460e-04 2.88263596e-04] [-3.92990124e-06 -2.44737460e-04 2.88263596e-04] [ 3.92990124e-06 -2.44737460e-04 2.88263596e-04] [-3.92990124e-06 2.44737460e-04 2.88263596e-04] [-3.92990124e-06 -2.44737460e-04 -2.88263596e-04] [ 3.92990124e-06 2.44737460e-04 -2.88263596e-04] [ 1.47498051e-02 -7.58118310e-03 6.13878822e-03] [-1.47498051e-02 7.58118310e-03 6.13878822e-03] [-1.47498051e-02 -7.58118310e-03 -6.13878822e-03] [ 1.47498051e-02 7.58118310e-03 -6.13878822e-03] [-1.47498051e-02 7.58118310e-03 -6.13878822e-03] [ 1.47498051e-02 -7.58118310e-03 -6.13878822e-03] [ 1.47498051e-02 7.58118310e-03 6.13878822e-03] [-1.47498051e-02 -7.58118310e-03 6.13878822e-03] [ 1.45820555e-02 8.32512149e-03 -9.32577759e-03] [-1.45820555e-02 -8.32512149e-03 -9.32577759e-03] [-1.45820555e-02 8.32512149e-03 9.32577759e-03] [ 1.45820555e-02 -8.32512149e-03 9.32577759e-03] [-1.45820555e-02 -8.32512149e-03 9.32577759e-03] [ 1.45820555e-02 8.32512149e-03 9.32577759e-03] [ 1.45820555e-02 -8.32512149e-03 -9.32577759e-03] [-1.45820555e-02 8.32512149e-03 -9.32577759e-03] [ 1.70502953e-06 -1.22477599e-05 3.41268264e-05] [-1.70502953e-06 1.22477599e-05 3.41268264e-05] [-1.70502953e-06 -1.22477599e-05 -3.41268264e-05] [ 1.70502953e-06 1.22477599e-05 -3.41268264e-05] [-1.70502953e-06 1.22477599e-05 -3.41268264e-05] [ 1.70502953e-06 -1.22477599e-05 -3.41268264e-05] [ 1.70502953e-06 1.22477599e-05 3.41268264e-05] [-1.70502953e-06 -1.22477599e-05 3.41268264e-05] [-1.23347041e-04 8.38483425e-05 -5.33437819e-05] [ 1.23347041e-04 -8.38483425e-05 -5.33437819e-05] [ 1.23347041e-04 8.38483425e-05 5.33437819e-05] [-1.23347041e-04 -8.38483425e-05 5.33437819e-05] [ 1.23347041e-04 -8.38483425e-05 5.33437819e-05] [-1.23347041e-04 8.38483425e-05 5.33437819e-05] [-1.23347041e-04 -8.38483425e-05 -5.33437819e-05] [ 1.23347041e-04 8.38483425e-05 -5.33437819e-05]] stress = [-4.41553759e-04 -8.09045962e-05 -2.45173624e-05 0.00000000e+00 0.00000000e+00 1.31546116e-26] energy per atom = -4.394292455957187 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0