element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B6C4D_mP52_14_2e_6e_4e_e 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4338', '0.9789134', '0.97352586', '158.2231', '0.88044314', '0.34126712', '0.13540408', '0.17085913', '0.25246841', '0.26223931', '0.5016957', '0.47967664', '0.28635531', '0.48365771', '0.3905818', '0.39369325', '0.79963265', '0.38089751', '0.59694637', '0.74548457', '0.50615123', '0.6339237', '0.2504631', '0.070079933', '0.34454997', '0.40565729', '0.14386295', '0.36674114', '0.28355103', '0.14781445', '0.32895712', '0.74714865', '0.42254025', '0.054385444', '0.63515923', '0.43806028', '0.48028612', '0.011468092', '0.24588856', '0.2182006', '0.20984485', '0.34974695', '0.24191812'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O'] representative atom coordinates = [[0.11955686 0.34126712 0.74503906] [0.82914087 0.25246841 0.90861982] [0.4983043 0.47967664 0.21534039] [0.51634229 0.3905818 0.08996446] [0.20036735 0.38089751 0.20268628] [0.25451543 0.50615123 0.11156087] [0.7495369 0.07007993 0.90591313] [0.59434271 0.14386295 0.03891615] [0.71644897 0.14781445 0.95459391] [0.25285135 0.42254025 0.69276321] [0.36484077 0.43806028 0.15487311] [0.98853191 0.24588856 0.79326749] [0.79015515 0.34974695 0.96792673]] spacegroup = 14 cell = [[4.2728, 0, 0], [0, 11.1927, 0], [1.3371201595553, 0, 11.05049758558]] ========================================= Step Time Energy fmax BFGS: 0 18:37:21 -221.248219 13.4119 BFGS: 1 18:37:21 -226.091836 15.2368 BFGS: 2 18:37:22 -225.505844 19.5978 BFGS: 3 18:37:22 -224.198031 24.9152 BFGS: 4 18:37:23 -228.077951 12.2764 BFGS: 5 18:37:24 -227.699613 11.3655 BFGS: 6 18:37:25 -229.212814 7.2711 BFGS: 7 18:37:26 -230.634681 4.1458 BFGS: 8 18:37:27 -231.107306 18.8878 BFGS: 9 18:37:28 -231.582425 4.2083 BFGS: 10 18:37:29 -230.936994 9.6653 BFGS: 11 18:37:30 -232.248179 4.4461 BFGS: 12 18:37:31 -232.387708 4.0675 BFGS: 13 18:37:33 -232.810537 1.4154 BFGS: 14 18:37:34 -232.768301 3.6710 BFGS: 15 18:37:35 -233.053767 1.9592 BFGS: 16 18:37:36 -233.083562 1.6742 BFGS: 17 18:37:37 -233.191757 0.8023 BFGS: 18 18:37:38 -233.227059 1.3939 BFGS: 19 18:37:38 -233.280217 0.8035 BFGS: 20 18:37:40 -233.302018 1.4061 BFGS: 21 18:37:41 -233.366933 0.9047 BFGS: 22 18:37:42 -233.408584 1.1954 BFGS: 23 18:37:43 -233.455569 0.6445 BFGS: 24 18:37:44 -233.538547 0.3358 BFGS: 25 18:37:46 -233.581291 1.4153 BFGS: 26 18:37:47 -233.579159 1.8373 BFGS: 27 18:37:48 -233.639142 1.0729 BFGS: 28 18:37:49 -233.677308 0.5709 BFGS: 29 18:37:50 -233.711004 1.7500 BFGS: 30 18:37:51 -233.727649 1.5867 BFGS: 31 18:37:52 -233.737244 0.7572 BFGS: 32 18:37:53 -233.764510 0.2972 BFGS: 33 18:37:55 -233.804752 0.5195 BFGS: 34 18:37:56 -233.852114 0.5593 BFGS: 35 18:37:57 -233.881910 0.4527 BFGS: 36 18:37:58 -233.895599 0.4509 BFGS: 37 18:37:58 -233.906929 0.8385 BFGS: 38 18:37:59 -233.915492 0.8075 BFGS: 39 18:38:00 -233.924262 1.9017 BFGS: 40 18:38:01 -233.896009 1.7447 BFGS: 41 18:38:03 -233.941705 0.8415 BFGS: 42 18:38:05 -233.946634 0.1994 BFGS: 43 18:38:06 -233.953795 0.3513 BFGS: 44 18:38:07 -233.971251 0.3740 BFGS: 45 18:38:09 -233.976629 0.1775 BFGS: 46 18:38:10 -233.984312 0.5056 BFGS: 47 18:38:10 -233.985280 0.4854 BFGS: 48 18:38:12 -233.992997 0.2738 BFGS: 49 18:38:13 -234.002325 0.1929 BFGS: 50 18:38:14 -234.011758 1.4646 BFGS: 51 18:38:15 -234.023679 1.1293 BFGS: 52 18:38:16 -234.039810 0.5351 BFGS: 53 18:38:17 -234.056278 0.3007 BFGS: 54 18:38:18 -234.069956 0.3035 BFGS: 55 18:38:19 -234.083107 0.3706 BFGS: 56 18:38:21 -234.097428 0.4524 BFGS: 57 18:38:21 -234.111968 0.4603 BFGS: 58 18:38:22 -234.123272 0.5330 BFGS: 59 18:38:24 -234.140079 0.4410 BFGS: 60 18:38:25 -234.151017 0.5578 BFGS: 61 18:38:26 -234.164044 0.4369 BFGS: 62 18:38:27 -234.173530 0.4713 BFGS: 63 18:38:28 -234.184151 0.4535 BFGS: 64 18:38:29 -234.191572 0.4355 BFGS: 65 18:38:30 -234.199677 0.4350 BFGS: 66 18:38:31 -234.205135 0.3923 BFGS: 67 18:38:32 -234.213285 0.3445 BFGS: 68 18:38:34 -234.222532 0.3517 BFGS: 69 18:38:35 -234.232794 0.3124 BFGS: 70 18:38:36 -234.243228 0.2300 BFGS: 71 18:38:37 -234.250297 0.7873 BFGS: 72 18:38:38 -234.258169 0.7457 BFGS: 73 18:38:39 -234.266284 0.3193 BFGS: 74 18:38:40 -234.272775 0.3488 BFGS: 75 18:38:42 -234.280833 0.3804 BFGS: 76 18:38:42 -234.290138 0.4308 BFGS: 77 18:38:44 -234.299988 0.5296 BFGS: 78 18:38:45 -234.309477 0.5651 BFGS: 79 18:38:47 -234.320683 0.6236 BFGS: 80 18:38:48 -234.330819 0.6415 BFGS: 81 18:38:50 -234.342487 0.6740 BFGS: 82 18:38:51 -234.351051 0.6834 BFGS: 83 18:38:53 -234.362447 0.6992 BFGS: 84 18:38:55 -234.372956 0.7034 BFGS: 85 18:38:57 -234.383952 0.7106 BFGS: 86 18:38:58 -234.393957 0.7093 BFGS: 87 18:39:00 -234.404327 0.7129 BFGS: 88 18:39:01 -234.418044 0.7102 BFGS: 89 18:39:01 -234.427509 0.7094 BFGS: 90 18:39:02 -234.436233 0.7061 BFGS: 91 18:39:04 -234.446095 0.7052 BFGS: 92 18:39:05 -234.455674 0.6998 BFGS: 93 18:39:06 -234.473545 0.6966 BFGS: 94 18:39:08 -234.483033 0.6909 BFGS: 95 18:39:09 -234.490448 0.6900 BFGS: 96 18:39:10 -234.497028 0.6850 BFGS: 97 18:39:12 -234.505089 0.6833 BFGS: 98 18:39:15 -234.510853 0.6766 BFGS: 99 18:39:17 -234.517095 0.6734 BFGS: 100 18:39:18 -234.522456 0.6717 BFGS: 101 18:39:19 -234.527182 0.6649 BFGS: 102 18:39:21 -234.532259 0.6571 BFGS: 103 18:39:22 -234.537564 0.6493 BFGS: 104 18:39:23 -234.543831 0.6405 BFGS: 105 18:39:25 -234.551882 0.6306 BFGS: 106 18:39:27 -234.556590 0.6205 BFGS: 107 18:39:29 -234.562800 0.6096 BFGS: 108 18:39:31 -234.568405 0.5985 BFGS: 109 18:39:32 -234.575724 0.5861 BFGS: 110 18:39:33 -234.580617 0.5740 BFGS: 111 18:39:34 -234.587295 0.5598 BFGS: 112 18:39:35 -234.598064 0.5460 BFGS: 113 18:39:36 -234.611132 0.5187 BFGS: 114 18:39:37 -234.620092 0.5060 BFGS: 115 18:39:38 -234.625752 0.4832 BFGS: 116 18:39:39 -234.634215 0.4513 BFGS: 117 18:39:39 -234.641331 0.4203 BFGS: 118 18:39:40 -234.647818 0.3898 BFGS: 119 18:39:41 -234.653678 0.3593 BFGS: 120 18:39:43 -234.660111 0.3288 BFGS: 121 18:39:44 -234.666620 0.2979 BFGS: 122 18:39:45 -234.671331 0.2660 BFGS: 123 18:39:47 -234.673856 0.2363 BFGS: 124 18:39:47 -234.680405 0.2695 BFGS: 125 18:39:49 -234.689445 0.3038 BFGS: 126 18:39:51 -234.697068 0.3499 BFGS: 127 18:39:52 -234.701752 0.3935 BFGS: 128 18:39:53 -234.709905 0.4374 BFGS: 129 18:39:55 -234.718780 0.4835 BFGS: 130 18:39:55 -234.727568 0.5245 BFGS: 131 18:39:56 -234.736901 0.5639 BFGS: 132 18:39:58 -234.746762 0.6044 BFGS: 133 18:39:59 -234.757214 0.6408 BFGS: 134 18:40:00 -234.767690 0.6623 BFGS: 135 18:40:01 -234.778936 0.6744 BFGS: 136 18:40:03 -234.795073 0.6548 BFGS: 137 18:40:05 -234.806365 0.5858 BFGS: 138 18:40:06 -234.818219 0.5164 BFGS: 139 18:40:08 -234.819231 0.5696 BFGS: 140 18:40:09 -234.831824 0.6408 BFGS: 141 18:40:10 -234.845750 0.7618 BFGS: 142 18:40:11 -234.853160 0.6554 BFGS: 143 18:40:13 -234.856495 0.5251 BFGS: 144 18:40:14 -234.859402 0.4382 BFGS: 145 18:40:16 -234.865255 0.3685 BFGS: 146 18:40:17 -234.868967 0.3178 BFGS: 147 18:40:18 -234.871333 0.2786 BFGS: 148 18:40:21 -234.873706 0.2461 BFGS: 149 18:40:23 -234.876903 0.2213 BFGS: 150 18:40:25 -234.879329 0.2002 BFGS: 151 18:40:27 -234.881747 0.1815 BFGS: 152 18:40:29 -234.884559 0.1810 BFGS: 153 18:40:30 -234.887131 0.1703 BFGS: 154 18:40:30 -234.889644 0.1672 BFGS: 155 18:40:31 -234.892232 0.1587 BFGS: 156 18:40:32 -234.897136 0.1746 BFGS: 157 18:40:33 -234.903855 0.1723 BFGS: 158 18:40:34 -234.907240 0.2049 BFGS: 159 18:40:36 -234.911800 0.2044 BFGS: 160 18:40:38 -234.914699 0.2399 BFGS: 161 18:40:39 -234.917868 0.2326 BFGS: 162 18:40:40 -234.922052 0.5008 BFGS: 163 18:40:42 -234.922048 0.6708 BFGS: 164 18:40:43 -234.922613 0.3580 BFGS: 165 18:40:43 -234.926663 0.2779 BFGS: 166 18:40:44 -234.931816 0.2381 BFGS: 167 18:40:44 -234.940605 0.2290 BFGS: 168 18:40:45 -234.941989 0.3149 BFGS: 169 18:40:45 -234.953762 0.3920 BFGS: 170 18:40:47 -234.956837 0.3762 BFGS: 171 18:40:48 -234.959687 0.3637 BFGS: 172 18:40:48 -234.962190 0.3395 BFGS: 173 18:40:49 -234.966530 0.3396 BFGS: 174 18:40:50 -234.968741 0.3457 BFGS: 175 18:40:51 -234.972006 0.3521 BFGS: 176 18:40:52 -234.974186 0.3599 BFGS: 177 18:40:54 -234.979685 0.3694 BFGS: 178 18:40:56 -234.981739 0.3803 BFGS: 179 18:40:58 -234.984062 0.3932 BFGS: 180 18:40:59 -234.986041 0.4061 BFGS: 181 18:41:00 -234.994547 0.4211 BFGS: 182 18:41:01 -234.996427 0.4352 BFGS: 183 18:41:04 -234.998348 0.4514 BFGS: 184 18:41:05 -235.000227 0.4677 BFGS: 185 18:41:07 -235.002099 0.4858 BFGS: 186 18:41:09 -235.003963 0.5040 BFGS: 187 18:41:11 -235.005834 0.5234 BFGS: 188 18:41:11 -235.007720 0.5426 BFGS: 189 18:41:12 -235.009643 0.5627 BFGS: 190 18:41:13 -235.014388 0.5823 BFGS: 191 18:41:15 -235.016398 0.6015 BFGS: 192 18:41:16 -235.018442 0.6188 BFGS: 193 18:41:18 -235.020656 0.6393 BFGS: 194 18:41:20 -235.022901 0.6558 BFGS: 195 18:41:21 -235.025475 0.6755 BFGS: 196 18:41:23 -235.026800 0.6892 BFGS: 197 18:41:24 -235.029489 0.7048 BFGS: 198 18:41:27 -235.032317 0.7170 BFGS: 199 18:41:27 -235.035392 0.7301 BFGS: 200 18:41:29 -235.038512 0.7357 BFGS: 201 18:41:30 -235.041955 0.7440 BFGS: 202 18:41:31 -235.045413 0.7446 BFGS: 203 18:41:31 -235.051604 0.7473 BFGS: 204 18:41:32 -235.062545 0.7409 BFGS: 205 18:41:33 -235.068461 0.7542 BFGS: 206 18:41:34 -235.072607 0.7486 BFGS: 207 18:41:35 -235.076658 0.7157 BFGS: 208 18:41:35 -235.081200 0.6697 BFGS: 209 18:41:36 -235.084398 0.5977 BFGS: 210 18:41:37 -235.089085 0.4821 BFGS: 211 18:41:38 -235.095756 0.2928 BFGS: 212 18:41:40 -235.099293 1.3873 BFGS: 213 18:41:43 -235.103501 0.3016 BFGS: 214 18:41:44 -235.108184 0.2970 BFGS: 215 18:41:46 -235.114238 0.3228 BFGS: 216 18:41:47 -235.118948 0.3179 BFGS: 217 18:41:47 -235.122580 0.3672 BFGS: 218 18:41:49 -235.125993 0.3818 BFGS: 219 18:41:50 -235.129497 0.3900 BFGS: 220 18:41:51 -235.133544 0.3994 BFGS: 221 18:41:52 -235.133727 0.4000 BFGS: 222 18:41:53 -235.136445 0.3903 BFGS: 223 18:41:55 -235.139332 0.3569 BFGS: 224 18:41:55 -235.144622 0.3428 BFGS: 225 18:41:57 -235.146683 0.3399 BFGS: 226 18:41:58 -235.148557 0.3437 BFGS: 227 18:41:59 -235.151307 0.3503 BFGS: 228 18:42:00 -235.154027 0.3605 BFGS: 229 18:42:01 -235.159150 0.3731 BFGS: 230 18:42:03 -235.161576 0.3851 BFGS: 231 18:42:03 -235.164129 0.4025 BFGS: 232 18:42:04 -235.166541 0.4209 BFGS: 233 18:42:06 -235.168998 0.4422 BFGS: 234 18:42:07 -235.166480 0.4652 BFGS: 235 18:42:08 -235.168549 0.4821 BFGS: 236 18:42:09 -235.170670 0.5083 BFGS: 237 18:42:11 -235.172805 0.5379 BFGS: 238 18:42:12 -235.174962 0.5698 BFGS: 239 18:42:13 -235.177159 0.6013 BFGS: 240 18:42:14 -235.181028 0.6305 BFGS: 241 18:42:15 -235.182066 0.7519 BFGS: 242 18:42:16 -235.186430 0.8915 BFGS: 243 18:42:17 -235.187309 0.7847 BFGS: 244 18:42:18 -235.179839 0.7017 BFGS: 245 18:42:20 -235.184078 0.6321 BFGS: 246 18:42:21 -235.188065 0.5234 BFGS: 247 18:42:21 -235.192005 0.5383 BFGS: 248 18:42:22 -235.197398 0.5650 BFGS: 249 18:42:24 -235.201297 0.5844 BFGS: 250 18:42:25 -235.206447 0.6186 BFGS: 251 18:42:26 -235.210102 0.6344 BFGS: 252 18:42:27 -235.215333 0.6299 BFGS: 253 18:42:28 -235.218035 0.5729 BFGS: 254 18:42:29 -235.218637 0.4544 BFGS: 255 18:42:30 -235.219938 0.3919 BFGS: 256 18:42:32 -235.224535 0.2932 BFGS: 257 18:42:33 -235.226591 0.2651 BFGS: 258 18:42:34 -235.226840 0.2698 BFGS: 259 18:42:37 -235.229151 0.2761 BFGS: 260 18:42:37 -235.230421 0.2813 BFGS: 261 18:42:39 -235.235601 0.2713 BFGS: 262 18:42:40 -235.238979 0.2491 BFGS: 263 18:42:42 -235.240828 0.2222 BFGS: 264 18:42:43 -235.243330 0.2098 BFGS: 265 18:42:44 -235.245446 0.2095 BFGS: 266 18:42:45 -235.247422 0.2314 BFGS: 267 18:42:47 -235.249036 0.2820 BFGS: 268 18:42:47 -235.255348 0.3645 BFGS: 269 18:42:49 -235.256588 0.2132 BFGS: 270 18:42:50 -235.258505 0.3005 BFGS: 271 18:42:53 -235.261190 1.2885 BFGS: 272 18:42:54 -235.252624 0.5038 BFGS: 273 18:42:56 -235.263066 0.2334 BFGS: 274 18:42:57 -235.262709 0.2156 BFGS: 275 18:42:58 -235.266733 0.3339 BFGS: 276 18:43:00 -235.270561 0.1794 BFGS: 277 18:43:01 -235.272915 0.1194 BFGS: 278 18:43:02 -235.274205 0.1231 BFGS: 279 18:43:03 -235.273020 0.1237 BFGS: 280 18:43:05 -235.273847 0.1237 BFGS: 281 18:43:06 -235.277920 0.1446 BFGS: 282 18:43:07 -235.279509 0.1552 BFGS: 283 18:43:09 -235.279571 0.1597 BFGS: 284 18:43:10 -235.277388 0.2801 BFGS: 285 18:43:12 -235.280459 0.1875 BFGS: 286 18:43:13 -235.284966 0.1451 BFGS: 287 18:43:15 -235.288241 0.7485 BFGS: 288 18:43:16 -235.289832 0.2225 BFGS: 289 18:43:17 -235.291759 0.2889 BFGS: 290 18:43:19 -235.293817 0.3424 BFGS: 291 18:43:21 -235.294448 0.3952 BFGS: 292 18:43:22 -235.300066 0.4372 BFGS: 293 18:43:24 -235.302197 0.4905 BFGS: 294 18:43:25 -235.303108 0.5432 BFGS: 295 18:43:26 -235.305775 0.6133 BFGS: 296 18:43:27 -235.308553 0.6755 BFGS: 297 18:43:29 -235.312814 0.7781 BFGS: 298 18:43:30 -235.308783 0.8269 BFGS: 299 18:43:31 -235.312885 0.7471 BFGS: 300 18:43:33 -235.314163 0.3790 BFGS: 301 18:43:35 -235.314845 0.0413 BFGS: 302 18:43:37 -235.313416 0.2004 BFGS: 303 18:43:39 -235.316511 0.2061 BFGS: 304 18:43:41 -235.314981 0.4693 BFGS: 305 18:43:41 -235.317708 0.2918 BFGS: 306 18:43:42 -235.317173 0.2295 BFGS: 307 18:43:44 -235.317675 0.2550 BFGS: 308 18:43:45 -235.320285 0.2406 BFGS: 309 18:43:47 -235.318812 0.1805 BFGS: 310 18:43:48 -235.316766 0.1721 BFGS: 311 18:43:49 -235.318207 0.1770 BFGS: 312 18:43:51 -235.322151 0.1252 BFGS: 313 18:43:52 -235.321935 0.1293 BFGS: 314 18:43:53 -235.323550 0.2499 BFGS: 315 18:43:55 -235.326150 0.4293 BFGS: 316 18:43:56 -235.327299 0.5378 BFGS: 317 18:43:56 -235.329955 0.6186 BFGS: 318 18:43:58 -235.331314 0.6433 BFGS: 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-235.351767 0.1369 BFGS: 346 18:44:34 -235.351413 0.2689 BFGS: 347 18:44:36 -235.352293 0.2386 BFGS: 348 18:44:37 -235.350404 0.1882 BFGS: 349 18:44:38 -235.350533 0.2038 BFGS: 350 18:44:39 -235.349302 0.3021 BFGS: 351 18:44:40 -235.349600 0.2865 BFGS: 352 18:44:41 -235.350374 0.1765 BFGS: 353 18:44:42 -235.348616 0.1211 BFGS: 354 18:44:44 -235.348441 0.1085 BFGS: 355 18:44:46 -235.351381 0.0645 BFGS: 356 18:44:48 -235.351609 0.0832 BFGS: 357 18:44:50 -235.348568 0.0886 BFGS: 358 18:44:52 -235.348633 0.0756 BFGS: 359 18:44:53 -235.351729 0.0578 BFGS: 360 18:44:54 -235.350683 0.0577 BFGS: 361 18:44:55 -235.350870 0.1417 BFGS: 362 18:44:56 -235.352998 0.1036 BFGS: 363 18:44:58 -235.348862 0.0977 BFGS: 364 18:44:59 -235.349430 0.0897 BFGS: 365 18:45:00 -235.351452 0.0965 BFGS: 366 18:45:01 -235.353326 0.1123 BFGS: 367 18:45:02 -235.352358 0.1043 BFGS: 368 18:45:04 -235.353080 0.0916 BFGS: 369 18:45:06 -235.355281 0.0764 BFGS: 370 18:45:07 -235.357927 0.0515 BFGS: 371 18:45:08 -235.359103 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20:48:38 -235.359030 0.0600 BFGS: 8425 20:48:39 -235.355832 0.0354 BFGS: 8426 20:48:39 -235.358078 0.0342 BFGS: 8427 20:48:40 -235.357918 0.0675 BFGS: 8428 20:48:41 -235.356598 0.0329 BFGS: 8429 20:48:41 -235.356953 0.0322 BFGS: 8430 20:48:42 -235.356042 0.0754 BFGS: 8431 20:48:42 -235.358326 0.0654 BFGS: 8432 20:48:43 -235.357838 0.0345 BFGS: 8433 20:48:43 -235.358455 0.0333 BFGS: 8434 20:48:44 -235.357226 0.0706 BFGS: 8435 20:48:44 -235.356930 0.0322 BFGS: 8436 20:48:45 -235.358634 0.0636 BFGS: 8437 20:48:45 -235.359030 0.0600 BFGS: 8438 20:48:46 -235.357401 0.0353 BFGS: 8439 20:48:46 -235.358082 0.0342 BFGS: 8440 20:48:47 -235.357919 0.0674 BFGS: 8441 20:48:47 -235.356600 0.0329 BFGS: 8442 20:48:48 -235.356954 0.0322 BFGS: 8443 20:48:48 -235.356041 0.0754 BFGS: 8444 20:48:49 -235.358324 0.0654 BFGS: 8445 20:48:49 -235.357840 0.0345 BFGS: 8446 20:48:50 -235.358457 0.0333 BFGS: 8447 20:48:50 -235.357225 0.0706 BFGS: 8448 20:48:50 -235.356931 0.0322 BFGS: 8449 20:48:51 -235.358633 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0.0342 BFGS: 9623 20:59:20 -235.357968 0.0672 BFGS: 9624 20:59:20 -235.356603 0.0329 BFGS: 9625 20:59:21 -235.356951 0.0322 BFGS: 9626 20:59:21 -235.356125 0.0752 BFGS: 9627 20:59:22 -235.358369 0.0652 BFGS: 9628 20:59:22 -235.357859 0.0345 BFGS: 9629 20:59:23 -235.356398 0.0333 BFGS: 9630 20:59:24 -235.357282 0.0704 BFGS: 9631 20:59:24 -235.356925 0.0322 BFGS: 9632 20:59:24 -235.358675 0.0634 BFGS: 9633 20:59:25 -235.359066 0.0595 BFGS: 9634 20:59:25 -235.357425 0.0353 BFGS: 9635 20:59:26 -235.358095 0.0342 BFGS: 9636 20:59:27 -235.357971 0.0672 BFGS: 9637 20:59:27 -235.356602 0.0329 BFGS: 9638 20:59:28 -235.356950 0.0322 BFGS: 9639 20:59:29 -235.356133 0.0751 BFGS: 9640 20:59:29 -235.358371 0.0652 BFGS: 9641 20:59:30 -235.357859 0.0345 BFGS: 9642 20:59:30 -235.358463 0.0333 BFGS: 9643 20:59:30 -235.357292 0.0703 BFGS: 9644 20:59:31 -235.356927 0.0322 BFGS: 9645 20:59:31 -235.358676 0.0634 BFGS: 9646 20:59:32 -235.359064 0.0595 BFGS: 9647 20:59:32 -235.357427 0.0353 BFGS: 9648 20:59:33 -235.358097 0.0342 BFGS: 9649 20:59:33 -235.357969 0.0672 BFGS: 9650 20:59:34 -235.356603 0.0329 BFGS: 9651 20:59:35 -235.356951 0.0322 BFGS: 9652 20:59:36 -235.356130 0.0752 BFGS: 9653 20:59:37 -235.358369 0.0652 BFGS: 9654 20:59:37 -235.357860 0.0345 BFGS: 9655 20:59:37 -235.358464 0.0333 BFGS: 9656 20:59:38 -235.357290 0.0703 BFGS: 9657 20:59:38 -235.356927 0.0322 BFGS: 9658 20:59:39 -235.358674 0.0634 BFGS: 9659 20:59:39 -235.359063 0.0596 BFGS: 9660 20:59:40 -235.357428 0.0353 BFGS: 9661 20:59:40 -235.358097 0.0342 BFGS: 9662 20:59:41 -235.357968 0.0672 BFGS: 9663 20:59:41 -235.356603 0.0329 BFGS: 9664 20:59:42 -235.356951 0.0322 BFGS: 9665 20:59:42 -235.356129 0.0752 BFGS: 9666 20:59:43 -235.358369 0.0652 BFGS: 9667 20:59:43 -235.357860 0.0345 BFGS: 9668 20:59:43 -235.356398 0.0333 BFGS: 9669 20:59:44 -235.357282 0.0704 BFGS: 9670 20:59:44 -235.356925 0.0322 BFGS: 9671 20:59:45 -235.358675 0.0634 BFGS: 9672 20:59:46 -235.359066 0.0595 BFGS: 9673 20:59:46 -235.357426 0.0353 BFGS: 9674 20:59:47 -235.358096 0.0342 BFGS: 9675 20:59:47 -235.357972 0.0672 BFGS: 9676 20:59:48 -235.356602 0.0329 BFGS: 9677 20:59:48 -235.356950 0.0322 BFGS: 9678 20:59:49 -235.356133 0.0751 BFGS: 9679 20:59:50 -235.358372 0.0652 BFGS: 9680 20:59:51 -235.357859 0.0345 BFGS: 9681 20:59:51 -235.358464 0.0333 BFGS: 9682 20:59:51 -235.357292 0.0703 BFGS: 9683 20:59:52 -235.356927 0.0322 BFGS: 9684 20:59:52 -235.358676 0.0634 BFGS: 9685 20:59:53 -235.359065 0.0595 BFGS: 9686 20:59:53 -235.357428 0.0353 BFGS: 9687 20:59:54 -235.358097 0.0342 BFGS: 9688 20:59:55 -235.357970 0.0672 BFGS: 9689 20:59:55 -235.356603 0.0329 BFGS: 9690 20:59:56 -235.356951 0.0322 BFGS: 9691 20:59:56 -235.356131 0.0751 BFGS: 9692 20:59:57 -235.358370 0.0652 BFGS: 9693 20:59:57 -235.357860 0.0345 BFGS: 9694 20:59:58 -235.356398 0.0333 BFGS: 9695 20:59:58 -235.357284 0.0703 BFGS: 9696 20:59:58 -235.356925 0.0322 BFGS: 9697 20:59:59 -235.358677 0.0634 BFGS: 9698 21:00:00 -235.359067 0.0595 BFGS: 9699 21:00:00 -235.355858 0.0354 BFGS: 9700 21:00:01 -235.358093 0.0342 BFGS: 9701 21:00:01 -235.357973 0.0672 BFGS: 9702 21:00:02 -235.356600 0.0329 BFGS: 9703 21:00:03 -235.356948 0.0322 BFGS: 9704 21:00:04 -235.356137 0.0751 BFGS: 9705 21:00:04 -235.358375 0.0652 BFGS: 9706 21:00:05 -235.357858 0.0345 BFGS: 9707 21:00:05 -235.358462 0.0333 BFGS: 9708 21:00:05 -235.357296 0.0703 BFGS: 9709 21:00:06 -235.356925 0.0322 BFGS: 9710 21:00:06 -235.358679 0.0634 BFGS: 9711 21:00:07 -235.359067 0.0595 BFGS: 9712 21:00:07 -235.357427 0.0353 BFGS: 9713 21:00:08 -235.358096 0.0342 BFGS: 9714 21:00:08 -235.357973 0.0672 BFGS: 9715 21:00:09 -235.356602 0.0329 BFGS: 9716 21:00:10 -235.356950 0.0322 BFGS: 9717 21:00:10 -235.356135 0.0751 BFGS: 9718 21:00:11 -235.358373 0.0652 BFGS: 9719 21:00:12 -235.357859 0.0345 BFGS: 9720 21:00:12 -235.356397 0.0333 BFGS: 9721 21:00:13 -235.357286 0.0703 BFGS: 9722 21:00:14 -235.356924 0.0322 BFGS: 9723 21:00:14 -235.358679 0.0634 BFGS: 9724 21:00:15 -235.359069 0.0595 BFGS: 9725 21:00:15 -235.357426 0.0353 BFGS: 9726 21:00:16 -235.358096 0.0342 BFGS: 9727 21:00:17 -235.357975 0.0672 BFGS: 9728 21:00:17 -235.356601 0.0329 BFGS: 9729 21:00:17 -235.356949 0.0322 BFGS: 9730 21:00:17 -235.356138 0.0751 BFGS: 9731 21:00:17 -235.358375 0.0652 BFGS: 9732 21:00:17 -235.357859 0.0345 BFGS: 9733 21:00:17 -235.358463 0.0333 BFGS: 9734 21:00:17 -235.357296 0.0703 BFGS: 9735 21:00:18 -235.356926 0.0322 BFGS: 9736 21:00:18 -235.358679 0.0634 BFGS: 9737 21:00:18 -235.359067 0.0595 BFGS: 9738 21:00:18 -235.357428 0.0353 BFGS: 9739 21:00:18 -235.358097 0.0342 BFGS: 9740 21:00:19 -235.357972 0.0672 BFGS: 9741 21:00:19 -235.356603 0.0329 BFGS: 9742 21:00:20 -235.356950 0.0322 BFGS: 9743 21:00:21 -235.356135 0.0751 BFGS: 9744 21:00:21 -235.358373 0.0652 BFGS: 9745 21:00:22 -235.357860 0.0345 BFGS: 9746 21:00:23 -235.356398 0.0333 BFGS: 9747 21:00:23 -235.357287 0.0703 BFGS: 9748 21:00:24 -235.356924 0.0322 BFGS: 9749 21:00:24 -235.358679 0.0634 BFGS: 9750 21:00:25 -235.359069 0.0595 BFGS: 9751 21:00:25 -235.357427 0.0353 BFGS: 9752 21:00:26 -235.358096 0.0342 BFGS: 9753 21:00:26 -235.357975 0.0672 BFGS: 9754 21:00:27 -235.356602 0.0329 BFGS: 9755 21:00:27 -235.356949 0.0322 BFGS: 9756 21:00:28 -235.356139 0.0751 BFGS: 9757 21:00:28 -235.358375 0.0652 BFGS: 9758 21:00:29 -235.357859 0.0345 BFGS: 9759 21:00:30 -235.358464 0.0333 BFGS: 9760 21:00:30 -235.357296 0.0703 BFGS: 9761 21:00:31 -235.356926 0.0322 BFGS: 9762 21:00:32 -235.358679 0.0634 BFGS: 9763 21:00:32 -235.359067 0.0595 BFGS: 9764 21:00:33 -235.357429 0.0353 BFGS: 9765 21:00:34 -235.358098 0.0342 BFGS: 9766 21:00:34 -235.357973 0.0672 BFGS: 9767 21:00:35 -235.356603 0.0329 BFGS: 9768 21:00:35 -235.356950 0.0322 BFGS: 9769 21:00:36 -235.356136 0.0751 BFGS: 9770 21:00:36 -235.358373 0.0652 BFGS: 9771 21:00:37 -235.357860 0.0345 BFGS: 9772 21:00:37 -235.356398 0.0333 BFGS: 9773 21:00:38 -235.357288 0.0703 BFGS: 9774 21:00:39 -235.356924 0.0322 BFGS: 9775 21:00:39 -235.358679 0.0634 BFGS: 9776 21:00:40 -235.359070 0.0594 BFGS: 9777 21:00:40 -235.357427 0.0353 BFGS: 9778 21:00:41 -235.358096 0.0342 BFGS: 9779 21:00:41 -235.357976 0.0672 BFGS: 9780 21:00:42 -235.356602 0.0329 BFGS: 9781 21:00:42 -235.356949 0.0322 BFGS: 9782 21:00:43 -235.356140 0.0751 BFGS: 9783 21:00:44 -235.358376 0.0652 BFGS: 9784 21:00:44 -235.357860 0.0345 BFGS: 9785 21:00:45 -235.358464 0.0333 BFGS: 9786 21:00:46 -235.357297 0.0703 BFGS: 9787 21:00:46 -235.356926 0.0322 BFGS: 9788 21:00:47 -235.358680 0.0634 BFGS: 9789 21:00:47 -235.359068 0.0595 BFGS: 9790 21:00:48 -235.357429 0.0353 BFGS: 9791 21:00:49 -235.358098 0.0342 BFGS: 9792 21:00:50 -235.357974 0.0672 BFGS: 9793 21:00:50 -235.356603 0.0329 BFGS: 9794 21:00:51 -235.356950 0.0322 BFGS: 9795 21:00:51 -235.356137 0.0751 BFGS: 9796 21:00:52 -235.358374 0.0652 BFGS: 9797 21:00:52 -235.357861 0.0345 BFGS: 9798 21:00:53 -235.356398 0.0333 BFGS: 9799 21:00:53 -235.357288 0.0703 BFGS: 9800 21:00:54 -235.356924 0.0322 BFGS: 9801 21:00:54 -235.358680 0.0634 BFGS: 9802 21:00:55 -235.359070 0.0594 BFGS: 9803 21:00:56 -235.357427 0.0353 BFGS: 9804 21:00:56 -235.358096 0.0342 BFGS: 9805 21:00:56 -235.357977 0.0672 BFGS: 9806 21:00:57 -235.356602 0.0329 BFGS: 9807 21:00:57 -235.356949 0.0322 BFGS: 9808 21:00:57 -235.356141 0.0751 BFGS: 9809 21:00:58 -235.358376 0.0652 BFGS: 9810 21:00:58 -235.357860 0.0345 BFGS: 9811 21:00:59 -235.358464 0.0333 BFGS: 9812 21:00:59 -235.357298 0.0703 BFGS: 9813 21:00:59 -235.356926 0.0322 BFGS: 9814 21:01:00 -235.358680 0.0634 BFGS: 9815 21:01:00 -235.359068 0.0595 BFGS: 9816 21:01:01 -235.357429 0.0353 BFGS: 9817 21:01:02 -235.358098 0.0342 BFGS: 9818 21:01:02 -235.357975 0.0672 BFGS: 9819 21:01:03 -235.356603 0.0329 BFGS: 9820 21:01:03 -235.356950 0.0322 BFGS: 9821 21:01:03 -235.356138 0.0751 BFGS: 9822 21:01:04 -235.358375 0.0652 BFGS: 9823 21:01:04 -235.357861 0.0345 BFGS: 9824 21:01:05 -235.356398 0.0333 BFGS: 9825 21:01:05 -235.357289 0.0703 BFGS: 9826 21:01:06 -235.356924 0.0322 BFGS: 9827 21:01:06 -235.358681 0.0634 BFGS: 9828 21:01:07 -235.359071 0.0594 BFGS: 9829 21:01:08 -235.357427 0.0353 BFGS: 9830 21:01:08 -235.358097 0.0342 BFGS: 9831 21:01:09 -235.357977 0.0672 BFGS: 9832 21:01:09 -235.356602 0.0329 BFGS: 9833 21:01:10 -235.356949 0.0322 BFGS: 9834 21:01:10 -235.356142 0.0751 BFGS: 9835 21:01:10 -235.358377 0.0652 BFGS: 9836 21:01:11 -235.357860 0.0345 BFGS: 9837 21:01:11 -235.358464 0.0333 BFGS: 9838 21:01:12 -235.357299 0.0703 BFGS: 9839 21:01:12 -235.356926 0.0322 BFGS: 9840 21:01:13 -235.358681 0.0634 BFGS: 9841 21:01:13 -235.359069 0.0594 BFGS: 9842 21:01:14 -235.357429 0.0353 BFGS: 9843 21:01:14 -235.358098 0.0342 BFGS: 9844 21:01:15 -235.357975 0.0672 BFGS: 9845 21:01:15 -235.356603 0.0329 BFGS: 9846 21:01:16 -235.356950 0.0322 BFGS: 9847 21:01:17 -235.356139 0.0751 BFGS: 9848 21:01:18 -235.358375 0.0652 BFGS: 9849 21:01:18 -235.357861 0.0345 BFGS: 9850 21:01:18 -235.356398 0.0333 BFGS: 9851 21:01:19 -235.357290 0.0703 BFGS: 9852 21:01:19 -235.356924 0.0322 BFGS: 9853 21:01:20 -235.358682 0.0634 BFGS: 9854 21:01:20 -235.359072 0.0594 BFGS: 9855 21:01:21 -235.357427 0.0353 BFGS: 9856 21:01:21 -235.358097 0.0342 BFGS: 9857 21:01:22 -235.357978 0.0672 BFGS: 9858 21:01:22 -235.356602 0.0329 BFGS: 9859 21:01:23 -235.356949 0.0322 BFGS: 9860 21:01:24 -235.356143 0.0751 BFGS: 9861 21:01:25 -235.358378 0.0652 BFGS: 9862 21:01:25 -235.357860 0.0345 BFGS: 9863 21:01:26 -235.358464 0.0333 BFGS: 9864 21:01:26 -235.357300 0.0703 BFGS: 9865 21:01:27 -235.356925 0.0322 BFGS: 9866 21:01:28 -235.358682 0.0634 BFGS: 9867 21:01:28 -235.359070 0.0594 BFGS: 9868 21:01:29 -235.357429 0.0353 BFGS: 9869 21:01:30 -235.358098 0.0342 BFGS: 9870 21:01:30 -235.357976 0.0672 BFGS: 9871 21:01:31 -235.356603 0.0329 BFGS: 9872 21:01:31 -235.356950 0.0322 BFGS: 9873 21:01:32 -235.356141 0.0751 BFGS: 9874 21:01:32 -235.358376 0.0652 BFGS: 9875 21:01:32 -235.357861 0.0345 BFGS: 9876 21:01:33 -235.356398 0.0333 BFGS: 9877 21:01:33 -235.357291 0.0703 BFGS: 9878 21:01:33 -235.356923 0.0322 BFGS: 9879 21:01:34 -235.358682 0.0634 BFGS: 9880 21:01:34 -235.359073 0.0594 BFGS: 9881 21:01:35 -235.357428 0.0353 BFGS: 9882 21:01:35 -235.358097 0.0342 BFGS: 9883 21:01:36 -235.357979 0.0672 BFGS: 9884 21:01:36 -235.356602 0.0329 BFGS: 9885 21:01:37 -235.356949 0.0322 BFGS: 9886 21:01:37 -235.356144 0.0751 BFGS: 9887 21:01:37 -235.358379 0.0652 BFGS: 9888 21:01:38 -235.357860 0.0345 BFGS: 9889 21:01:38 -235.358464 0.0333 BFGS: 9890 21:01:38 -235.357301 0.0703 BFGS: 9891 21:01:39 -235.356925 0.0322 BFGS: 9892 21:01:39 -235.358683 0.0634 BFGS: 9893 21:01:39 -235.359071 0.0594 BFGS: 9894 21:01:40 -235.357430 0.0353 BFGS: 9895 21:01:40 -235.358098 0.0342 BFGS: 9896 21:01:41 -235.357977 0.0672 BFGS: 9897 21:01:41 -235.356603 0.0329 BFGS: 9898 21:01:42 -235.356950 0.0322 BFGS: 9899 21:01:42 -235.356142 0.0751 BFGS: 9900 21:01:42 -235.358377 0.0652 BFGS: 9901 21:01:43 -235.357861 0.0345 BFGS: 9902 21:01:43 -235.356398 0.0333 BFGS: 9903 21:01:44 -235.357292 0.0703 BFGS: 9904 21:01:44 -235.356923 0.0322 BFGS: 9905 21:01:45 -235.358683 0.0634 BFGS: 9906 21:01:45 -235.359073 0.0594 BFGS: 9907 21:01:45 -235.355859 0.0354 BFGS: 9908 21:01:46 -235.358094 0.0342 BFGS: 9909 21:01:47 -235.357980 0.0672 BFGS: 9910 21:01:47 -235.356600 0.0329 BFGS: 9911 21:01:48 -235.356947 0.0322 BFGS: 9912 21:01:49 -235.356147 0.0751 BFGS: 9913 21:01:49 -235.358381 0.0652 BFGS: 9914 21:01:50 -235.357859 0.0345 BFGS: 9915 21:01:50 -235.358462 0.0333 BFGS: 9916 21:01:51 -235.357305 0.0703 BFGS: 9917 21:01:51 -235.356924 0.0322 BFGS: 9918 21:01:52 -235.358685 0.0633 BFGS: 9919 21:01:52 -235.359073 0.0594 BFGS: 9920 21:01:53 -235.357428 0.0353 BFGS: 9921 21:01:53 -235.358097 0.0342 BFGS: 9922 21:01:54 -235.357979 0.0671 BFGS: 9923 21:01:54 -235.356602 0.0329 BFGS: 9924 21:01:55 -235.356949 0.0322 BFGS: 9925 21:01:55 -235.356145 0.0751 BFGS: 9926 21:01:56 -235.358379 0.0652 BFGS: 9927 21:01:56 -235.357860 0.0345 BFGS: 9928 21:01:57 -235.356397 0.0333 BFGS: 9929 21:01:57 -235.357295 0.0703 BFGS: 9930 21:01:58 -235.356923 0.0322 BFGS: 9931 21:01:58 -235.358685 0.0634 BFGS: 9932 21:01:59 -235.359075 0.0594 BFGS: 9933 21:01:59 -235.357427 0.0353 BFGS: 9934 21:01:59 -235.358097 0.0342 BFGS: 9935 21:02:00 -235.357981 0.0672 BFGS: 9936 21:02:00 -235.356601 0.0329 BFGS: 9937 21:02:01 -235.356948 0.0322 BFGS: 9938 21:02:01 -235.356148 0.0751 BFGS: 9939 21:02:02 -235.358381 0.0652 BFGS: 9940 21:02:02 -235.357860 0.0345 BFGS: 9941 21:02:03 -235.358463 0.0333 BFGS: 9942 21:02:04 -235.357304 0.0703 BFGS: 9943 21:02:04 -235.356925 0.0322 BFGS: 9944 21:02:05 -235.358685 0.0633 BFGS: 9945 21:02:05 -235.359072 0.0594 BFGS: 9946 21:02:06 -235.357430 0.0353 BFGS: 9947 21:02:06 -235.358098 0.0342 BFGS: 9948 21:02:07 -235.357979 0.0671 BFGS: 9949 21:02:08 -235.356602 0.0329 BFGS: 9950 21:02:08 -235.356949 0.0322 BFGS: 9951 21:02:09 -235.356145 0.0751 BFGS: 9952 21:02:09 -235.358379 0.0652 BFGS: 9953 21:02:10 -235.357861 0.0345 BFGS: 9954 21:02:11 -235.356398 0.0333 BFGS: 9955 21:02:11 -235.357295 0.0703 BFGS: 9956 21:02:12 -235.356923 0.0322 BFGS: 9957 21:02:13 -235.358685 0.0634 BFGS: 9958 21:02:13 -235.359075 0.0594 BFGS: 9959 21:02:14 -235.357428 0.0353 BFGS: 9960 21:02:14 -235.358097 0.0342 BFGS: 9961 21:02:15 -235.357982 0.0672 BFGS: 9962 21:02:15 -235.356601 0.0329 BFGS: 9963 21:02:16 -235.356948 0.0322 BFGS: 9964 21:02:16 -235.356148 0.0751 BFGS: 9965 21:02:17 -235.358381 0.0652 BFGS: 9966 21:02:18 -235.357860 0.0345 BFGS: 9967 21:02:18 -235.358464 0.0333 BFGS: 9968 21:02:18 -235.357305 0.0703 BFGS: 9969 21:02:19 -235.356925 0.0322 BFGS: 9970 21:02:20 -235.358685 0.0633 BFGS: 9971 21:02:20 -235.359073 0.0594 BFGS: 9972 21:02:21 -235.357430 0.0353 BFGS: 9973 21:02:22 -235.358098 0.0342 BFGS: 9974 21:02:22 -235.357980 0.0671 BFGS: 9975 21:02:23 -235.356602 0.0329 BFGS: 9976 21:02:24 -235.356949 0.0322 BFGS: 9977 21:02:24 -235.356146 0.0751 BFGS: 9978 21:02:25 -235.358380 0.0652 BFGS: 9979 21:02:25 -235.357861 0.0345 BFGS: 9980 21:02:26 -235.356398 0.0333 BFGS: 9981 21:02:27 -235.357296 0.0703 BFGS: 9982 21:02:28 -235.356923 0.0322 BFGS: 9983 21:02:28 -235.358686 0.0634 BFGS: 9984 21:02:29 -235.359075 0.0593 BFGS: 9985 21:02:30 -235.357428 0.0353 BFGS: 9986 21:02:30 -235.358097 0.0342 BFGS: 9987 21:02:31 -235.357982 0.0672 BFGS: 9988 21:02:32 -235.356601 0.0329 BFGS: 9989 21:02:32 -235.356948 0.0322 BFGS: 9990 21:02:33 -235.356149 0.0751 BFGS: 9991 21:02:34 -235.358382 0.0652 BFGS: 9992 21:02:35 -235.357861 0.0345 BFGS: 9993 21:02:35 -235.358464 0.0333 BFGS: 9994 21:02:36 -235.357306 0.0703 BFGS: 9995 21:02:36 -235.356925 0.0322 BFGS: 9996 21:02:37 -235.358686 0.0633 BFGS: 9997 21:02:37 -235.359073 0.0594 BFGS: 9998 21:02:38 -235.357430 0.0353 BFGS: 9999 21:02:38 -235.358098 0.0342 BFGS: 10000 21:02:39 -235.357980 0.0671 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.07519514168289877 eV/Angstrom Maximum stress component: 0.001072066041682818 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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.93152972 0.32773695 0.74429206] [0.06847028 0.82773695 0.75570794] [0.06847028 0.67226305 0.25570794] [0.93152972 0.17226305 0.24429206] [0.66717999 0.24105666 0.9063237 ] [0.33282001 0.74105666 0.5936763 ] [0.33282001 0.75894334 0.0936763 ] [0.66717999 0.25894334 0.4063237 ] [0.49081579 0.45393739 0.21776861] [0.50918421 0.95393739 0.28223139] [0.50918421 0.54606261 0.78223139] [0.49081579 0.04606261 0.71776861] [0.47267334 0.36636923 0.06483465] [0.52732666 0.86636923 0.43516535] [0.52732666 0.63363077 0.93516535] [0.47267334 0.13363077 0.56483465] [0.0720258 0.37600138 0.16480248] [0.9279742 0.87600138 0.33519752] [0.9279742 0.62399862 0.83519752] [0.0720258 0.12399862 0.66480248] [0.18332294 0.53261814 0.08625696] [0.81667706 0.03261814 0.41374304] [0.81667706 0.46738186 0.91374304] [0.18332294 0.96738186 0.58625696] [0.39918889 0.07201284 0.89801624] [0.60081111 0.57201284 0.60198376] [0.60081111 0.92798716 0.10198376] [0.39918889 0.42798716 0.39801624] [0.42884783 0.16304566 0.04635699] [0.57115217 0.66304566 0.45364301] [0.57115217 0.83695434 0.95364301] [0.42884783 0.33695434 0.54635699] [0.47639351 0.14755037 0.95601801] [0.52360649 0.64755037 0.54398199] [0.52360649 0.85244963 0.04398199] [0.47639351 0.35244963 0.45601801] [0.08647709 0.40522403 0.70176854] [0.91352291 0.90522403 0.79823146] [0.91352291 0.59477597 0.29823146] [0.08647709 0.09477597 0.20176854] [0.29898205 0.42948767 0.14542746] [0.70101795 0.92948767 0.35457254] [0.70101795 0.57051233 0.85457254] [0.29898205 0.07051233 0.64542746] [0.74584313 0.23450986 0.79444166] [0.25415687 0.73450986 0.70555834] [0.25415687 0.76549014 0.20555834] [0.74584313 0.26549014 0.29444166] [0.7749595 0.34510062 0.98165851] [0.2250405 0.84510062 0.51834149] [0.2250405 0.65489938 0.01834149] [0.7749595 0.15489938 0.48165851]] cellpar = Cell([[3.5490117075205747, -2.3464352723960344e-18, -0.3742981559827428], [5.28821462505505e-18, 10.530707686310322, -1.7196067039735586e-17], [0.02885612612621443, -1.5674328580071082e-17, 11.005706449215996]]) forces = [[-5.54838256e-03 -8.19817979e-03 4.83589496e-03] [ 5.54838256e-03 -8.19817979e-03 -4.83589496e-03] [ 5.54838256e-03 8.19817979e-03 -4.83589496e-03] [-5.54838256e-03 8.19817979e-03 4.83589496e-03] [ 5.99317815e-03 -2.35251212e-03 -2.88567251e-02] [-5.99317815e-03 -2.35251212e-03 2.88567251e-02] [-5.99317815e-03 2.35251212e-03 2.88567251e-02] [ 5.99317815e-03 2.35251212e-03 -2.88567251e-02] [ 1.20000719e-04 5.04233206e-05 7.24139080e-05] [-1.20000719e-04 5.04233206e-05 -7.24139080e-05] [-1.20000719e-04 -5.04233206e-05 -7.24139080e-05] [ 1.20000719e-04 -5.04233206e-05 7.24139080e-05] [ 5.19059300e-05 -3.03994981e-05 -4.46916993e-05] [-5.19059300e-05 -3.03994981e-05 4.46916993e-05] [-5.19059300e-05 3.03994981e-05 4.46916993e-05] [ 5.19059300e-05 3.03994981e-05 -4.46916993e-05] [-2.77844627e-03 -9.86948212e-04 -4.69812674e-03] [ 2.77844627e-03 -9.86948212e-04 4.69812674e-03] [ 2.77844627e-03 9.86948212e-04 4.69812674e-03] [-2.77844627e-03 9.86948212e-04 -4.69812674e-03] [-1.43555689e-05 5.40014225e-05 -2.32135919e-05] [ 1.43555689e-05 5.40014225e-05 2.32135919e-05] [ 1.43555689e-05 -5.40014225e-05 2.32135919e-05] [-1.43555689e-05 -5.40014225e-05 -2.32135919e-05] [ 6.20086004e-06 2.21732164e-05 -1.70925520e-05] [-6.20086004e-06 2.21732164e-05 1.70925520e-05] [-6.20086004e-06 -2.21732164e-05 1.70925520e-05] [ 6.20086004e-06 -2.21732164e-05 -1.70925520e-05] [ 1.70007981e-05 9.40342019e-06 -2.96106049e-05] [-1.70007981e-05 9.40342019e-06 2.96106049e-05] [-1.70007981e-05 -9.40342019e-06 2.96106049e-05] [ 1.70007981e-05 -9.40342019e-06 -2.96106049e-05] [ 3.42857033e-03 3.51713553e-03 -6.71638898e-03] [-3.42857033e-03 3.51713553e-03 6.71638898e-03] [-3.42857033e-03 -3.51713553e-03 6.71638898e-03] [ 3.42857033e-03 -3.51713553e-03 -6.71638898e-03] [-7.51951417e-02 2.78610042e-02 -7.40695393e-03] [ 7.51951417e-02 2.78610042e-02 7.40695393e-03] [ 7.51951417e-02 -2.78610042e-02 7.40695393e-03] [-7.51951417e-02 -2.78610042e-02 -7.40695393e-03] [-7.97768073e-04 -1.76057647e-03 -4.20433039e-04] [ 7.97768073e-04 -1.76057647e-03 4.20433039e-04] [ 7.97768073e-04 1.76057647e-03 4.20433039e-04] [-7.97768073e-04 1.76057647e-03 -4.20433039e-04] [ 7.03992684e-02 -2.07105699e-02 3.97038169e-02] [-7.03992684e-02 -2.07105699e-02 -3.97038169e-02] [-7.03992684e-02 2.07105699e-02 -3.97038169e-02] [ 7.03992684e-02 2.07105699e-02 3.97038169e-02] [ 4.14558581e-03 6.31148030e-04 3.92861206e-03] [-4.14558581e-03 6.31148030e-04 -3.92861206e-03] [-4.14558581e-03 -6.31148030e-04 -3.92861206e-03] [ 4.14558581e-03 -6.31148030e-04 3.92861206e-03]] stress = [-1.07206604e-03 -3.36015960e-04 6.72958502e-04 3.91231095e-22 -7.12714410e-04 -9.80252113e-22] energy per atom = -4.471406753673046 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0