element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B9C11D8_mC120_15_f_e4f_e5f_4f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.2413', '0.67184041', '1.1233202', '118.7688', '0.8485736', '0.72390218', '0.38387539', '0.8467356', '0.70755024', '0.79943862', '0.14422148', '0.61311632', '0.69995803', '0.28587458', '0.62489817', '0.43444606', '0.063961165', '0.79567233', '0.28182536', '0.049443873', '0.68653444', '0.51765605', '0.23324258', '0.91263627', '0.11397701', '0.66400198', '0.0084005738', '0.52527915', '0.3966428', '0.89865573', '0.78791272', '0.25229215', '0.64364104', '0.36796856', '0.99826674', '0.73037788', '0.18006405', '0.74060056', '0.094667241', '0.6192814', '0.013782529', '0.99896956', '0.61986279', '0.4813631', '0.95402365', '0.92723803', '0.95228326', '0.81868051'] 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', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.88387539 0.3467356 0.70755024] [0. 0.8485736 0.25 ] [0.79943862 0.14422148 0.61311632] [0.69995803 0.28587458 0.62489817] [0.93444606 0.56396117 0.79567233] [0.78182536 0.54944387 0.68653444] [0. 0.72390218 0.25 ] [0.01765605 0.73324258 0.91263627] [0.61397701 0.16400198 0.00840057] [0.52527915 0.3966428 0.89865573] [0.78791272 0.25229215 0.64364104] [0.86796856 0.49826674 0.73037788] [0.68006405 0.24060056 0.09466724] [0.1192814 0.51378253 0.99896956] [0.61986279 0.4813631 0.95402365] [0.92723803 0.95228326 0.81868051]] spacegroup = 15 cell = [[12.2413, 0, 0], [0, 8.2242, 0], [-6.6179838724866, 0, 12.053611088529]] ========================================= Step Time Energy fmax BFGS: 0 22:13:06 -440.514921 14.977682 BFGS: 1 22:13:07 -449.064772 6.535202 BFGS: 2 22:13:09 -455.993593 8.437273 BFGS: 3 22:13:10 -473.050760 11.108942 BFGS: 4 22:13:11 -469.370792 13.806507 BFGS: 5 22:13:13 -475.989539 9.095752 BFGS: 6 22:13:14 -472.060658 27.606966 BFGS: 7 22:13:15 -472.053526 17.564099 BFGS: 8 22:13:17 -475.948775 8.719022 BFGS: 9 22:13:18 -476.120616 16.066560 BFGS: 10 22:13:19 -478.211101 7.052470 BFGS: 11 22:13:21 -478.717583 6.315093 BFGS: 12 22:13:22 -479.338711 5.909364 BFGS: 13 22:13:23 -479.409303 5.475543 BFGS: 14 22:13:24 -479.802891 5.463601 BFGS: 15 22:13:25 -479.984595 5.091596 BFGS: 16 22:13:26 -480.246677 4.371876 BFGS: 17 22:13:26 -480.632849 3.758183 BFGS: 18 22:13:27 -480.790338 2.984944 BFGS: 19 22:13:28 -480.965284 3.018096 BFGS: 20 22:13:29 -481.342811 3.678504 BFGS: 21 22:13:30 -481.744649 2.512224 BFGS: 22 22:13:31 -481.954493 2.188690 BFGS: 23 22:13:31 -482.157896 1.421048 BFGS: 24 22:13:32 -482.285745 1.409082 BFGS: 25 22:13:33 -482.400616 1.396144 BFGS: 26 22:13:34 -482.583161 1.350858 BFGS: 27 22:13:35 -482.747829 1.425026 BFGS: 28 22:13:36 -482.861145 0.601176 BFGS: 29 22:13:37 -482.958434 0.647236 BFGS: 30 22:13:38 -483.035668 0.943143 BFGS: 31 22:13:38 -483.158065 1.053776 BFGS: 32 22:13:39 -483.264466 1.261117 BFGS: 33 22:13:40 -483.395678 1.178957 BFGS: 34 22:13:41 -483.456534 1.161210 BFGS: 35 22:13:42 -483.531546 1.053875 BFGS: 36 22:13:43 -483.615833 1.037758 BFGS: 37 22:13:44 -483.639063 0.817868 BFGS: 38 22:13:45 -483.688416 1.161014 BFGS: 39 22:13:46 -483.705720 0.917690 BFGS: 40 22:13:47 -483.726830 0.603481 BFGS: 41 22:13:48 -483.740798 0.517394 BFGS: 42 22:13:49 -483.753399 0.533512 BFGS: 43 22:13:50 -483.768411 0.528805 BFGS: 44 22:13:52 -483.806854 0.763907 BFGS: 45 22:13:53 -483.818914 0.574854 BFGS: 46 22:13:54 -483.820213 0.421804 BFGS: 47 22:13:55 -483.997610 0.439578 BFGS: 48 22:13:56 -484.015826 0.519344 BFGS: 49 22:13:57 -484.041316 0.465021 BFGS: 50 22:13:58 -484.084032 0.618381 BFGS: 51 22:13:59 -484.119205 0.826561 BFGS: 52 22:14:00 -484.148602 0.950007 BFGS: 53 22:14:01 -484.174538 0.979046 BFGS: 54 22:14:02 -484.181225 0.653758 BFGS: 55 22:14:03 -484.195049 0.595861 BFGS: 56 22:14:03 -484.208303 0.414660 BFGS: 57 22:14:04 -484.214228 0.383992 BFGS: 58 22:14:05 -484.224189 0.395730 BFGS: 59 22:14:06 -484.250640 0.388900 BFGS: 60 22:14:07 -484.265030 0.414738 BFGS: 61 22:14:09 -484.273808 0.494515 BFGS: 62 22:14:09 -484.290656 0.662600 BFGS: 63 22:14:11 -484.295902 0.804059 BFGS: 64 22:14:12 -484.319494 0.898511 BFGS: 65 22:14:13 -484.347961 0.921559 BFGS: 66 22:14:14 -484.373007 0.884792 BFGS: 67 22:14:15 -484.392099 0.910879 BFGS: 68 22:14:17 -484.421449 0.939191 BFGS: 69 22:14:18 -484.448787 0.959091 BFGS: 70 22:14:19 -484.476701 0.968593 BFGS: 71 22:14:19 -484.506334 0.973069 BFGS: 72 22:14:20 -484.533878 0.971479 BFGS: 73 22:14:21 -484.725230 0.968828 BFGS: 74 22:14:22 -484.753745 0.977242 BFGS: 75 22:14:23 -484.786767 0.953843 BFGS: 76 22:14:24 -484.817234 0.947260 BFGS: 77 22:14:25 -484.847730 0.900751 BFGS: 78 22:14:25 -484.880215 0.917591 BFGS: 79 22:14:26 -484.907154 0.872978 BFGS: 80 22:14:27 -484.921075 0.812532 BFGS: 81 22:14:28 -484.952759 0.836264 BFGS: 82 22:14:29 -484.977698 0.791049 BFGS: 83 22:14:29 -485.001167 0.785394 BFGS: 84 22:14:30 -485.029642 0.770483 BFGS: 85 22:14:31 -485.053012 0.772311 BFGS: 86 22:14:32 -485.079686 0.756420 BFGS: 87 22:14:32 -485.101393 0.777207 BFGS: 88 22:14:33 -485.130007 0.778916 BFGS: 89 22:14:34 -485.159906 0.795820 BFGS: 90 22:14:35 -485.173739 0.806895 BFGS: 91 22:14:36 -485.199591 0.827071 BFGS: 92 22:14:37 -485.225687 0.839108 BFGS: 93 22:14:38 -485.240513 0.854405 BFGS: 94 22:14:39 -485.259456 0.867243 BFGS: 95 22:14:40 -485.283073 0.895435 BFGS: 96 22:14:40 -485.299771 0.915307 BFGS: 97 22:14:41 -485.322959 0.937940 BFGS: 98 22:14:42 -485.342589 0.964756 BFGS: 99 22:14:43 -485.362787 0.985682 BFGS: 100 22:14:44 -485.383817 1.014318 BFGS: 101 22:14:45 -485.415895 1.060023 BFGS: 102 22:14:45 -485.436614 1.107136 BFGS: 103 22:14:46 -485.461689 1.151320 BFGS: 104 22:14:47 -485.486969 1.194189 BFGS: 105 22:14:48 -485.513284 1.236862 BFGS: 106 22:14:48 -485.528118 1.278700 BFGS: 107 22:14:49 -485.558609 1.323744 BFGS: 108 22:14:50 -485.605061 1.364135 BFGS: 109 22:14:52 -485.650303 1.421991 BFGS: 110 22:14:52 -485.706012 1.483189 BFGS: 111 22:14:53 -485.770346 1.556733 BFGS: 112 22:14:53 -485.825741 1.623563 BFGS: 113 22:14:54 -485.893315 1.695093 BFGS: 114 22:14:55 -485.975844 1.775195 BFGS: 115 22:14:56 -486.056045 1.887129 BFGS: 116 22:14:57 -486.191845 1.929114 BFGS: 117 22:14:57 -486.359287 1.967671 BFGS: 118 22:14:58 -486.529913 1.871417 BFGS: 119 22:14:59 -486.719935 2.058970 BFGS: 120 22:15:00 -486.877342 1.929989 BFGS: 121 22:15:01 -486.978627 1.789673 BFGS: 122 22:15:02 -487.135726 1.883331 BFGS: 123 22:15:02 -487.220159 1.930018 BFGS: 124 22:15:03 -487.292393 1.884824 BFGS: 125 22:15:04 -487.380862 1.868884 BFGS: 126 22:15:04 -487.473432 1.853582 BFGS: 127 22:15:05 -487.568309 1.829301 BFGS: 128 22:15:07 -487.661513 1.822325 BFGS: 129 22:15:07 -487.755270 1.800913 BFGS: 130 22:15:09 -487.843468 1.782589 BFGS: 131 22:15:10 -487.930442 1.756503 BFGS: 132 22:15:11 -488.006552 1.746411 BFGS: 133 22:15:11 -488.076976 1.722999 BFGS: 134 22:15:12 -488.144494 1.722804 BFGS: 135 22:15:13 -488.200446 1.693033 BFGS: 136 22:15:14 -488.256499 1.667576 BFGS: 137 22:15:15 -488.297756 1.679228 BFGS: 138 22:15:16 -488.335075 1.646103 BFGS: 139 22:15:16 -488.368731 1.649627 BFGS: 140 22:15:17 -488.399995 1.733074 BFGS: 141 22:15:18 -488.439128 1.683287 BFGS: 142 22:15:19 -488.474475 1.730189 BFGS: 143 22:15:20 -488.509100 1.822237 BFGS: 144 22:15:20 -488.549886 1.709578 BFGS: 145 22:15:21 -488.603898 1.871531 BFGS: 146 22:15:21 -488.675718 1.926965 BFGS: 147 22:15:23 -488.735780 1.854931 BFGS: 148 22:15:23 -488.803668 1.875030 BFGS: 149 22:15:24 -488.857955 1.829339 BFGS: 150 22:15:25 -488.916391 1.816755 BFGS: 151 22:15:25 -488.997756 1.843341 BFGS: 152 22:15:26 -489.066226 1.927777 BFGS: 153 22:15:27 -489.131793 1.977655 BFGS: 154 22:15:28 -489.178352 1.965029 BFGS: 155 22:15:29 -489.303678 1.944578 BFGS: 156 22:15:30 -489.333795 2.444495 BFGS: 157 22:15:30 -489.433806 2.960101 BFGS: 158 22:15:31 -489.417416 1.681340 BFGS: 159 22:15:32 -489.452360 1.585316 BFGS: 160 22:15:33 -489.478243 1.586914 BFGS: 161 22:15:34 -489.524085 1.624889 BFGS: 162 22:15:35 -489.577070 1.748492 BFGS: 163 22:15:36 -489.626390 2.022978 BFGS: 164 22:15:37 -489.660211 2.054607 BFGS: 165 22:15:38 -489.675593 1.993649 BFGS: 166 22:15:39 -489.705390 1.987646 BFGS: 167 22:15:40 -489.761036 1.960837 BFGS: 168 22:15:40 -489.794412 1.924836 BFGS: 169 22:15:41 -489.824579 1.879791 BFGS: 170 22:15:42 -489.870474 1.833394 BFGS: 171 22:15:43 -489.896867 1.784024 BFGS: 172 22:15:44 -489.942613 1.745566 BFGS: 173 22:15:45 -489.971679 1.710271 BFGS: 174 22:15:46 -490.005338 1.680522 BFGS: 175 22:15:47 -490.038404 1.653965 BFGS: 176 22:15:47 -490.069805 1.631221 BFGS: 177 22:15:48 -490.101264 1.611794 BFGS: 178 22:15:49 -490.131527 1.596099 BFGS: 179 22:15:50 -490.160813 1.583381 BFGS: 180 22:15:50 -490.189169 1.573256 BFGS: 181 22:15:51 -490.216686 1.565401 BFGS: 182 22:15:51 -490.243435 1.559252 BFGS: 183 22:15:52 -490.269216 1.554904 BFGS: 184 22:15:53 -490.295069 1.551865 BFGS: 185 22:15:53 -490.319720 1.550088 BFGS: 186 22:15:54 -490.343853 1.549105 BFGS: 187 22:15:54 -490.367496 1.548861 BFGS: 188 22:15:55 -490.390719 1.549150 BFGS: 189 22:15:56 -490.413559 1.549865 BFGS: 190 22:15:56 -490.436011 1.551215 BFGS: 191 22:15:57 -490.458219 1.552665 BFGS: 192 22:15:58 -490.480284 1.553353 BFGS: 193 22:15:59 -490.506398 1.554803 BFGS: 194 22:16:00 -490.532856 1.554994 BFGS: 195 22:16:00 -490.553748 1.552532 BFGS: 196 22:16:00 -490.554042 1.431582 BFGS: 197 22:16:01 -490.589032 1.567442 BFGS: 198 22:16:01 -490.608642 1.568865 BFGS: 199 22:16:02 -490.612186 1.450552 BFGS: 200 22:16:04 -490.647669 1.575699 BFGS: 201 22:16:04 -490.667104 1.575208 BFGS: 202 22:16:06 -490.670494 1.456894 BFGS: 203 22:16:06 -490.711580 1.574100 BFGS: 204 22:16:08 -490.713216 1.462874 BFGS: 205 22:16:09 -490.745675 1.575765 BFGS: 206 22:16:09 -490.747643 1.462876 BFGS: 207 22:16:10 -490.765871 1.463689 BFGS: 208 22:16:11 -490.784009 1.462540 BFGS: 209 22:16:12 -490.801894 1.462549 BFGS: 210 22:16:13 -490.819923 1.461245 BFGS: 211 22:16:14 -490.837808 1.461304 BFGS: 212 22:16:14 -490.855849 1.458936 BFGS: 213 22:16:15 -490.873682 1.459116 BFGS: 214 22:16:15 -490.891748 1.455633 BFGS: 215 22:16:16 -490.909508 1.456138 BFGS: 216 22:16:17 -490.927600 1.451606 BFGS: 217 22:16:17 -490.945310 1.452127 BFGS: 218 22:16:18 -490.963324 1.447664 BFGS: 219 22:16:20 -490.981076 1.446918 BFGS: 220 22:16:20 -490.998986 1.442808 BFGS: 221 22:16:21 -491.016710 1.441065 BFGS: 222 22:16:22 -491.034540 1.437145 BFGS: 223 22:16:22 -491.052241 1.434587 BFGS: 224 22:16:23 -491.069992 1.430570 BFGS: 225 22:16:24 -491.092520 1.427382 BFGS: 226 22:16:25 -491.131795 1.423715 BFGS: 227 22:16:26 -491.150631 1.436710 BFGS: 228 22:16:27 -491.170279 1.439598 BFGS: 229 22:16:28 -491.189121 1.439374 BFGS: 230 22:16:29 -491.207428 1.440395 BFGS: 231 22:16:29 -491.225570 1.437458 BFGS: 232 22:16:30 -491.243357 1.436287 BFGS: 233 22:16:31 -491.261054 1.432267 BFGS: 234 22:16:32 -491.282539 1.429860 BFGS: 235 22:16:33 -491.300282 1.425296 BFGS: 236 22:16:34 -491.317248 1.422304 BFGS: 237 22:16:35 -491.338098 1.416669 BFGS: 238 22:16:36 -491.354657 1.414839 BFGS: 239 22:16:37 -491.371283 1.409930 BFGS: 240 22:16:38 -491.387675 1.405331 BFGS: 241 22:16:38 -491.415093 1.398673 BFGS: 242 22:16:39 -491.431065 1.396000 BFGS: 243 22:16:40 -491.449305 1.396016 BFGS: 244 22:16:40 -491.465099 1.395917 BFGS: 245 22:16:41 -491.482360 1.395892 BFGS: 246 22:16:42 -491.510912 1.395358 BFGS: 247 22:16:43 -491.530643 1.395798 BFGS: 248 22:16:44 -491.545830 1.395873 BFGS: 249 22:16:44 -491.560793 1.394364 BFGS: 250 22:16:45 -491.575650 1.392936 BFGS: 251 22:16:45 -491.580291 1.390957 BFGS: 252 22:16:46 -491.595003 1.388160 BFGS: 253 22:16:47 -491.609466 1.386061 BFGS: 254 22:16:49 -491.623724 1.382858 BFGS: 255 22:16:49 -491.637786 1.380339 BFGS: 256 22:16:50 -491.651312 1.376536 BFGS: 257 22:16:50 -491.664973 1.373544 BFGS: 258 22:16:50 -491.678076 1.369139 BFGS: 259 22:16:51 -491.691348 1.365279 BFGS: 260 22:16:51 -491.695215 1.360179 BFGS: 261 22:16:52 -491.707993 1.354216 BFGS: 262 22:16:54 -491.747654 1.349876 BFGS: 263 22:16:55 -491.762178 1.350341 BFGS: 264 22:16:56 -491.783386 1.346542 BFGS: 265 22:16:57 -491.797387 1.338227 BFGS: 266 22:16:58 -491.811483 1.332346 BFGS: 267 22:16:59 -491.825381 1.326349 BFGS: 268 22:17:00 -491.865792 1.318488 BFGS: 269 22:17:01 -491.852827 1.308701 BFGS: 270 22:17:02 -491.865829 1.305341 BFGS: 271 22:17:03 -491.905908 1.301952 BFGS: 272 22:17:04 -491.892464 1.295441 BFGS: 273 22:17:05 -491.932558 1.288883 BFGS: 274 22:17:06 -491.946269 1.280856 BFGS: 275 22:17:06 -491.960524 1.269873 BFGS: 276 22:17:07 -491.975180 1.258875 BFGS: 277 22:17:08 -492.007311 1.244966 BFGS: 278 22:17:08 -492.022806 1.232049 BFGS: 279 22:17:09 -492.039522 1.213953 BFGS: 280 22:17:10 -492.079409 1.201558 BFGS: 281 22:17:10 -492.105083 1.170631 BFGS: 282 22:17:11 -492.144325 1.160749 BFGS: 283 22:17:12 -492.162111 1.144173 BFGS: 284 22:17:12 -492.177977 1.115692 BFGS: 285 22:17:13 -492.206533 1.087754 BFGS: 286 22:17:14 -492.210227 1.053477 BFGS: 287 22:17:15 -492.226363 1.024053 BFGS: 288 22:17:17 -492.243476 0.992066 BFGS: 289 22:17:18 -492.244387 0.957732 BFGS: 290 22:17:19 -492.267133 0.925059 BFGS: 291 22:17:20 -492.291154 0.889389 BFGS: 292 22:17:20 -492.326421 1.053979 BFGS: 293 22:17:22 -492.347452 0.959158 BFGS: 294 22:17:23 -492.375056 1.020142 BFGS: 295 22:17:24 -492.407517 0.958192 BFGS: 296 22:17:25 -492.450261 0.923234 BFGS: 297 22:17:26 -492.484302 0.772774 BFGS: 298 22:17:27 -492.504115 0.725354 BFGS: 299 22:17:28 -492.524958 0.706833 BFGS: 300 22:17:29 -492.558644 0.770912 BFGS: 301 22:17:30 -492.586329 0.739509 BFGS: 302 22:17:31 -492.610441 0.730256 BFGS: 303 22:17:33 -492.638885 0.714080 BFGS: 304 22:17:34 -492.651890 0.701910 BFGS: 305 22:17:35 -492.660778 0.694033 BFGS: 306 22:17:36 -492.679888 0.685534 BFGS: 307 22:17:36 -492.683186 0.674505 BFGS: 308 22:17:37 -492.691448 0.668794 BFGS: 309 22:17:38 -492.704478 0.661812 BFGS: 310 22:17:39 -492.712726 0.653953 BFGS: 311 22:17:40 -492.720898 0.645471 BFGS: 312 22:17:41 -492.735180 0.636493 BFGS: 313 22:17:42 -492.743493 0.627045 BFGS: 314 22:17:43 -492.756037 0.617287 BFGS: 315 22:17:44 -492.764281 0.607110 BFGS: 316 22:17:45 -492.772562 0.596210 BFGS: 317 22:17:46 -492.780863 0.585119 BFGS: 318 22:17:47 -492.789160 0.574933 BFGS: 319 22:17:48 -492.796272 0.566302 BFGS: 320 22:17:49 -492.816679 0.600331 BFGS: 321 22:17:50 -492.826270 0.569270 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BFGS: 697 22:22:50 -493.892717 0.381418 BFGS: 698 22:22:50 -493.894151 0.380208 BFGS: 699 22:22:50 -493.895579 0.378845 BFGS: 700 22:22:51 -493.897001 0.377464 BFGS: 701 22:22:51 -493.898418 0.375982 BFGS: 702 22:22:51 -493.899829 0.374435 BFGS: 703 22:22:52 -493.901235 0.372821 BFGS: 704 22:22:53 -493.902636 0.371154 BFGS: 705 22:22:54 -493.904033 0.369437 BFGS: 706 22:22:55 -493.905425 0.367676 BFGS: 707 22:22:56 -493.906813 0.365874 BFGS: 708 22:22:56 -493.908198 0.364032 BFGS: 709 22:22:57 -493.909579 0.362153 BFGS: 710 22:22:58 -493.910957 0.360237 BFGS: 711 22:22:59 -493.912331 0.358287 BFGS: 712 22:23:00 -493.913703 0.356302 BFGS: 713 22:23:01 -493.915072 0.354284 BFGS: 714 22:23:02 -493.916438 0.352232 BFGS: 715 22:23:03 -493.919108 0.350148 BFGS: 716 22:23:03 -493.919247 0.347568 BFGS: 717 22:23:04 -493.920608 0.345779 BFGS: 718 22:23:06 -493.941015 0.343530 BFGS: 719 22:23:06 -493.942417 0.342802 BFGS: 720 22:23:07 -493.943806 0.345630 BFGS: 721 22:23:07 -493.946039 0.341873 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BFGS: 997 22:26:52 -494.543210 0.158180 BFGS: 998 22:26:52 -494.543611 0.140623 BFGS: 999 22:26:53 -494.530492 0.099083 BFGS: 1000 22:26:54 -494.531059 0.099261 BFGS: 1001 22:26:55 -494.532593 0.101603 BFGS: 1002 22:26:56 -494.553442 0.143543 BFGS: 1003 22:26:57 -494.554184 0.148926 BFGS: 1004 22:26:58 -494.554957 0.151352 BFGS: 1005 22:26:59 -494.555748 0.151689 BFGS: 1006 22:27:00 -494.556539 0.150413 BFGS: 1007 22:27:01 -494.557321 0.147555 BFGS: 1008 22:27:02 -494.556625 0.141750 BFGS: 1009 22:27:02 -494.557365 0.134870 BFGS: 1010 22:27:03 -494.557922 0.128922 BFGS: 1011 22:27:04 -494.560119 0.113081 BFGS: 1012 22:27:04 -494.538641 0.125279 BFGS: 1013 22:27:05 -494.541956 0.110886 BFGS: 1014 22:27:06 -494.550969 0.127785 BFGS: 1015 22:27:07 -494.552250 0.126052 BFGS: 1016 22:27:07 -494.553442 0.121066 BFGS: 1017 22:27:07 -494.554757 0.115845 BFGS: 1018 22:27:08 -494.552547 0.111206 BFGS: 1019 22:27:08 -494.553668 0.104537 BFGS: 1020 22:27:10 -494.574644 0.097427 BFGS: 1021 22:27:10 -494.577813 0.096924 BFGS: 1022 22:27:10 -494.576063 0.095614 BFGS: 1023 22:27:10 -494.556289 0.095933 BFGS: 1024 22:27:10 -494.560019 0.099245 BFGS: 1025 22:27:11 -494.561110 0.106676 BFGS: 1026 22:27:11 -494.562309 0.114819 BFGS: 1027 22:27:12 -494.580009 0.128196 BFGS: 1028 22:27:12 -494.580562 0.137857 BFGS: 1029 22:27:13 -494.581073 0.145322 BFGS: 1030 22:27:14 -494.581492 0.147899 BFGS: 1031 22:27:15 -494.587565 0.141335 BFGS: 1032 22:27:16 -494.588328 0.120810 BFGS: 1033 22:27:17 -494.568347 0.120701 BFGS: 1034 22:27:18 -494.568750 0.111408 BFGS: 1035 22:27:19 -494.569278 0.085504 BFGS: 1036 22:27:20 -494.569762 0.082506 BFGS: 1037 22:27:20 -494.586037 0.081262 BFGS: 1038 22:27:20 -494.592158 0.082302 BFGS: 1039 22:27:20 -494.595828 0.078855 BFGS: 1040 22:27:20 -494.596170 0.076694 BFGS: 1041 22:27:21 -494.596525 0.074362 BFGS: 1042 22:27:21 -494.591303 0.071497 BFGS: 1043 22:27:22 -494.597198 0.070108 BFGS: 1044 22:27:23 -494.591902 0.066382 BFGS: 1045 22:27:24 -494.592115 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0.016027 BFGS: 1119 22:28:31 -494.614902 0.016379 BFGS: 1120 22:28:32 -494.609331 0.030622 BFGS: 1121 22:28:32 -494.614914 0.016439 BFGS: 1122 22:28:33 -494.614919 0.016373 BFGS: 1123 22:28:34 -494.609349 0.030535 BFGS: 1124 22:28:35 -494.609351 0.030252 BFGS: 1125 22:28:35 -494.614892 0.016705 BFGS: 1126 22:28:36 -494.614920 0.016493 BFGS: 1127 22:28:37 -494.609350 0.030893 BFGS: 1128 22:28:37 -494.614938 0.016429 BFGS: 1129 22:28:38 -494.609361 0.030432 BFGS: 1130 22:28:39 -494.609364 0.030371 BFGS: 1131 22:28:41 -494.614938 0.017970 BFGS: 1132 22:28:41 -494.614963 0.017745 BFGS: 1133 22:28:42 -494.615244 0.026626 BFGS: 1134 22:28:43 -494.615407 0.035099 BFGS: 1135 22:28:44 -494.615635 0.041112 BFGS: 1136 22:28:44 -494.615827 0.043156 BFGS: 1137 22:28:45 -494.615999 0.042975 BFGS: 1138 22:28:46 -494.616152 0.041263 BFGS: 1139 22:28:47 -494.616283 0.038375 BFGS: 1140 22:28:48 -494.619755 0.034503 BFGS: 1141 22:28:49 -494.619831 0.031955 BFGS: 1142 22:28:50 -494.619879 0.032862 BFGS: 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9684 00:08:22 -494.620605 0.023382 BFGS: 9685 00:08:22 -494.625844 0.027961 BFGS: 9686 00:08:23 -494.626336 0.022089 BFGS: 9687 00:08:23 -494.620112 0.028274 BFGS: 9688 00:08:23 -494.620606 0.023382 BFGS: 9689 00:08:23 -494.625845 0.027961 BFGS: 9690 00:08:24 -494.626336 0.022089 BFGS: 9691 00:08:24 -494.620112 0.028274 BFGS: 9692 00:08:24 -494.620606 0.023382 BFGS: 9693 00:08:24 -494.625845 0.027960 BFGS: 9694 00:08:24 -494.626337 0.022088 BFGS: 9695 00:08:25 -494.620112 0.028274 BFGS: 9696 00:08:25 -494.620606 0.023382 BFGS: 9697 00:08:25 -494.625846 0.027960 BFGS: 9698 00:08:26 -494.626337 0.022088 BFGS: 9699 00:08:26 -494.620113 0.028274 BFGS: 9700 00:08:26 -494.620607 0.023382 BFGS: 9701 00:08:27 -494.625846 0.027960 BFGS: 9702 00:08:27 -494.626338 0.022088 BFGS: 9703 00:08:27 -494.620113 0.028274 BFGS: 9704 00:08:27 -494.620607 0.023382 BFGS: 9705 00:08:28 -494.625847 0.027959 BFGS: 9706 00:08:28 -494.626338 0.022087 BFGS: 9707 00:08:28 -494.620114 0.028274 BFGS: 9708 00:08:29 -494.620608 0.023382 BFGS: 9709 00:08:29 -494.625847 0.027959 BFGS: 9710 00:08:29 -494.626339 0.022086 BFGS: 9711 00:08:29 -494.620114 0.028274 BFGS: 9712 00:08:30 -494.620608 0.023382 BFGS: 9713 00:08:30 -494.625847 0.027959 BFGS: 9714 00:08:30 -494.626339 0.022086 BFGS: 9715 00:08:31 -494.620114 0.028274 BFGS: 9716 00:08:31 -494.620609 0.023382 BFGS: 9717 00:08:31 -494.625848 0.027958 BFGS: 9718 00:08:32 -494.626339 0.022085 BFGS: 9719 00:08:32 -494.620115 0.028274 BFGS: 9720 00:08:32 -494.620609 0.023382 BFGS: 9721 00:08:32 -494.625848 0.027958 BFGS: 9722 00:08:33 -494.626340 0.022085 BFGS: 9723 00:08:33 -494.620115 0.028274 BFGS: 9724 00:08:33 -494.620609 0.023382 BFGS: 9725 00:08:33 -494.625849 0.027958 BFGS: 9726 00:08:34 -494.626340 0.022085 BFGS: 9727 00:08:34 -494.620116 0.028274 BFGS: 9728 00:08:34 -494.620610 0.023382 BFGS: 9729 00:08:35 -494.625849 0.027957 BFGS: 9730 00:08:35 -494.626341 0.022084 BFGS: 9731 00:08:35 -494.620116 0.028274 BFGS: 9732 00:08:36 -494.620610 0.023382 BFGS: 9733 00:08:36 -494.625850 0.027957 BFGS: 9734 00:08:36 -494.626341 0.022084 BFGS: 9735 00:08:36 -494.620117 0.028274 BFGS: 9736 00:08:37 -494.620611 0.023382 BFGS: 9737 00:08:37 -494.625850 0.027956 BFGS: 9738 00:08:37 -494.626342 0.022083 BFGS: 9739 00:08:38 -494.620117 0.028274 BFGS: 9740 00:08:38 -494.620611 0.023382 BFGS: 9741 00:08:38 -494.625850 0.027956 BFGS: 9742 00:08:38 -494.626342 0.022083 BFGS: 9743 00:08:39 -494.620117 0.028275 BFGS: 9744 00:08:39 -494.620612 0.023382 BFGS: 9745 00:08:39 -494.625851 0.027956 BFGS: 9746 00:08:40 -494.626343 0.022082 BFGS: 9747 00:08:40 -494.620118 0.028275 BFGS: 9748 00:08:40 -494.620612 0.023382 BFGS: 9749 00:08:41 -494.625851 0.027955 BFGS: 9750 00:08:41 -494.626343 0.022082 BFGS: 9751 00:08:41 -494.620118 0.028275 BFGS: 9752 00:08:41 -494.620612 0.023382 BFGS: 9753 00:08:42 -494.625852 0.027955 BFGS: 9754 00:08:42 -494.626343 0.022081 BFGS: 9755 00:08:42 -494.620119 0.028275 BFGS: 9756 00:08:42 -494.620613 0.023382 BFGS: 9757 00:08:43 -494.625852 0.027954 BFGS: 9758 00:08:43 -494.626344 0.022081 BFGS: 9759 00:08:43 -494.620119 0.028275 BFGS: 9760 00:08:44 -494.620613 0.023382 BFGS: 9761 00:08:44 -494.625853 0.027954 BFGS: 9762 00:08:44 -494.626344 0.022080 BFGS: 9763 00:08:44 -494.620119 0.028275 BFGS: 9764 00:08:45 -494.620614 0.023382 BFGS: 9765 00:08:45 -494.625853 0.027954 BFGS: 9766 00:08:45 -494.626345 0.022080 BFGS: 9767 00:08:45 -494.620120 0.028275 BFGS: 9768 00:08:46 -494.620614 0.023382 BFGS: 9769 00:08:46 -494.625853 0.027953 BFGS: 9770 00:08:46 -494.626345 0.022079 BFGS: 9771 00:08:46 -494.620120 0.028275 BFGS: 9772 00:08:47 -494.620615 0.023382 BFGS: 9773 00:08:47 -494.625854 0.027953 BFGS: 9774 00:08:47 -494.626346 0.022079 BFGS: 9775 00:08:47 -494.620121 0.028275 BFGS: 9776 00:08:48 -494.620615 0.023382 BFGS: 9777 00:08:48 -494.625854 0.027953 BFGS: 9778 00:08:48 -494.626346 0.022078 BFGS: 9779 00:08:49 -494.620121 0.028275 BFGS: 9780 00:08:49 -494.620615 0.023382 BFGS: 9781 00:08:49 -494.625855 0.027952 BFGS: 9782 00:08:49 -494.626346 0.022078 BFGS: 9783 00:08:50 -494.620122 0.028275 BFGS: 9784 00:08:50 -494.620616 0.023382 BFGS: 9785 00:08:50 -494.625855 0.027952 BFGS: 9786 00:08:50 -494.626347 0.022077 BFGS: 9787 00:08:51 -494.620122 0.028275 BFGS: 9788 00:08:51 -494.620616 0.023382 BFGS: 9789 00:08:51 -494.625856 0.027951 BFGS: 9790 00:08:52 -494.626347 0.022077 BFGS: 9791 00:08:52 -494.620122 0.028275 BFGS: 9792 00:08:52 -494.620617 0.023382 BFGS: 9793 00:08:52 -494.625856 0.027951 BFGS: 9794 00:08:53 -494.626348 0.022076 BFGS: 9795 00:08:53 -494.620123 0.028275 BFGS: 9796 00:08:53 -494.620617 0.023382 BFGS: 9797 00:08:53 -494.625856 0.027951 BFGS: 9798 00:08:54 -494.626348 0.022076 BFGS: 9799 00:08:54 -494.620123 0.028275 BFGS: 9800 00:08:54 -494.620618 0.023382 BFGS: 9801 00:08:55 -494.625857 0.027950 BFGS: 9802 00:08:55 -494.626349 0.022075 BFGS: 9803 00:08:55 -494.620124 0.028275 BFGS: 9804 00:08:55 -494.620618 0.023382 BFGS: 9805 00:08:55 -494.625857 0.027950 BFGS: 9806 00:08:55 -494.626349 0.022074 BFGS: 9807 00:08:55 -494.620124 0.028275 BFGS: 9808 00:08:56 -494.620618 0.023382 BFGS: 9809 00:08:56 -494.625858 0.027950 BFGS: 9810 00:08:56 -494.626350 0.022074 BFGS: 9811 00:08:56 -494.620125 0.028275 BFGS: 9812 00:08:56 -494.620619 0.023382 BFGS: 9813 00:08:56 -494.625858 0.027949 BFGS: 9814 00:08:57 -494.626350 0.022073 BFGS: 9815 00:08:57 -494.620125 0.028275 BFGS: 9816 00:08:57 -494.620619 0.023382 BFGS: 9817 00:08:57 -494.625859 0.027948 BFGS: 9818 00:08:57 -494.626350 0.022073 BFGS: 9819 00:08:58 -494.620125 0.028275 BFGS: 9820 00:08:58 -494.620620 0.023382 BFGS: 9821 00:08:58 -494.625859 0.027948 BFGS: 9822 00:08:58 -494.626351 0.022072 BFGS: 9823 00:08:59 -494.620126 0.028275 BFGS: 9824 00:08:59 -494.620620 0.023382 BFGS: 9825 00:08:59 -494.625859 0.027948 BFGS: 9826 00:08:59 -494.626351 0.022072 BFGS: 9827 00:09:00 -494.620126 0.028275 BFGS: 9828 00:09:00 -494.620621 0.023382 BFGS: 9829 00:09:00 -494.625860 0.027947 BFGS: 9830 00:09:00 -494.626352 0.022071 BFGS: 9831 00:09:00 -494.620127 0.028275 BFGS: 9832 00:09:01 -494.620621 0.023382 BFGS: 9833 00:09:01 -494.625860 0.027947 BFGS: 9834 00:09:01 -494.626352 0.022071 BFGS: 9835 00:09:01 -494.620127 0.028275 BFGS: 9836 00:09:01 -494.620621 0.023382 BFGS: 9837 00:09:01 -494.625861 0.027948 BFGS: 9838 00:09:01 -494.626353 0.022071 BFGS: 9839 00:09:02 -494.620127 0.028275 BFGS: 9840 00:09:02 -494.620622 0.023382 BFGS: 9841 00:09:02 -494.625861 0.027946 BFGS: 9842 00:09:02 -494.626353 0.022070 BFGS: 9843 00:09:03 -494.620128 0.028275 BFGS: 9844 00:09:03 -494.620622 0.023382 BFGS: 9845 00:09:03 -494.625862 0.027946 BFGS: 9846 00:09:03 -494.626353 0.022069 BFGS: 9847 00:09:03 -494.620128 0.028275 BFGS: 9848 00:09:03 -494.620623 0.023382 BFGS: 9849 00:09:03 -494.625862 0.027946 BFGS: 9850 00:09:04 -494.626354 0.022069 BFGS: 9851 00:09:04 -494.620129 0.028275 BFGS: 9852 00:09:04 -494.620623 0.023382 BFGS: 9853 00:09:04 -494.625862 0.027945 BFGS: 9854 00:09:04 -494.626354 0.022068 BFGS: 9855 00:09:04 -494.620129 0.028275 BFGS: 9856 00:09:04 -494.620623 0.023382 BFGS: 9857 00:09:04 -494.625863 0.027945 BFGS: 9858 00:09:05 -494.626355 0.022068 BFGS: 9859 00:09:05 -494.620130 0.028275 BFGS: 9860 00:09:05 -494.620624 0.023382 BFGS: 9861 00:09:05 -494.625863 0.027944 BFGS: 9862 00:09:05 -494.626355 0.022068 BFGS: 9863 00:09:05 -494.620130 0.028275 BFGS: 9864 00:09:05 -494.620624 0.023382 BFGS: 9865 00:09:05 -494.625864 0.027944 BFGS: 9866 00:09:06 -494.626356 0.022067 BFGS: 9867 00:09:06 -494.620130 0.028275 BFGS: 9868 00:09:06 -494.620625 0.023382 BFGS: 9869 00:09:06 -494.625864 0.027944 BFGS: 9870 00:09:06 -494.626356 0.022066 BFGS: 9871 00:09:06 -494.620131 0.028275 BFGS: 9872 00:09:06 -494.620625 0.023382 BFGS: 9873 00:09:06 -494.625865 0.027943 BFGS: 9874 00:09:07 -494.626356 0.022066 BFGS: 9875 00:09:07 -494.620131 0.028275 BFGS: 9876 00:09:07 -494.620626 0.023382 BFGS: 9877 00:09:07 -494.625865 0.027943 BFGS: 9878 00:09:07 -494.626357 0.022065 BFGS: 9879 00:09:07 -494.620132 0.028275 BFGS: 9880 00:09:08 -494.620626 0.023382 BFGS: 9881 00:09:08 -494.625865 0.027942 BFGS: 9882 00:09:08 -494.626357 0.022065 BFGS: 9883 00:09:08 -494.620132 0.028275 BFGS: 9884 00:09:08 -494.620626 0.023382 BFGS: 9885 00:09:08 -494.625866 0.027942 BFGS: 9886 00:09:08 -494.626358 0.022064 BFGS: 9887 00:09:09 -494.620132 0.028275 BFGS: 9888 00:09:09 -494.620627 0.023382 BFGS: 9889 00:09:09 -494.625866 0.027942 BFGS: 9890 00:09:09 -494.626358 0.022064 BFGS: 9891 00:09:09 -494.620133 0.028275 BFGS: 9892 00:09:09 -494.620627 0.023382 BFGS: 9893 00:09:09 -494.625867 0.027941 BFGS: 9894 00:09:10 -494.626359 0.022063 BFGS: 9895 00:09:10 -494.620133 0.028275 BFGS: 9896 00:09:10 -494.620628 0.023382 BFGS: 9897 00:09:10 -494.625867 0.027941 BFGS: 9898 00:09:10 -494.626359 0.022063 BFGS: 9899 00:09:11 -494.620134 0.028275 BFGS: 9900 00:09:11 -494.620628 0.023382 BFGS: 9901 00:09:11 -494.625868 0.027940 BFGS: 9902 00:09:11 -494.626360 0.022062 BFGS: 9903 00:09:11 -494.620134 0.028275 BFGS: 9904 00:09:11 -494.620629 0.023381 BFGS: 9905 00:09:12 -494.625868 0.027940 BFGS: 9906 00:09:12 -494.626360 0.022062 BFGS: 9907 00:09:12 -494.620135 0.028275 BFGS: 9908 00:09:12 -494.620629 0.023381 BFGS: 9909 00:09:13 -494.625868 0.027940 BFGS: 9910 00:09:13 -494.626360 0.022061 BFGS: 9911 00:09:13 -494.620135 0.028275 BFGS: 9912 00:09:13 -494.620629 0.023381 BFGS: 9913 00:09:14 -494.625869 0.027939 BFGS: 9914 00:09:14 -494.626361 0.022061 BFGS: 9915 00:09:14 -494.620135 0.028275 BFGS: 9916 00:09:14 -494.620630 0.023381 BFGS: 9917 00:09:14 -494.625869 0.027939 BFGS: 9918 00:09:14 -494.626361 0.022060 BFGS: 9919 00:09:15 -494.620136 0.028275 BFGS: 9920 00:09:15 -494.620630 0.023381 BFGS: 9921 00:09:15 -494.625870 0.027938 BFGS: 9922 00:09:15 -494.626362 0.022060 BFGS: 9923 00:09:15 -494.620136 0.028275 BFGS: 9924 00:09:16 -494.620631 0.023381 BFGS: 9925 00:09:16 -494.625870 0.027938 BFGS: 9926 00:09:16 -494.626362 0.022059 BFGS: 9927 00:09:16 -494.620137 0.028275 BFGS: 9928 00:09:16 -494.620631 0.023381 BFGS: 9929 00:09:16 -494.625871 0.027937 BFGS: 9930 00:09:16 -494.626363 0.022059 BFGS: 9931 00:09:17 -494.620137 0.028275 BFGS: 9932 00:09:17 -494.620632 0.023381 BFGS: 9933 00:09:17 -494.625871 0.027937 BFGS: 9934 00:09:17 -494.626363 0.022058 BFGS: 9935 00:09:17 -494.620137 0.028275 BFGS: 9936 00:09:17 -494.620632 0.023381 BFGS: 9937 00:09:17 -494.625871 0.027936 BFGS: 9938 00:09:18 -494.626363 0.022058 BFGS: 9939 00:09:18 -494.620138 0.028275 BFGS: 9940 00:09:18 -494.620632 0.023381 BFGS: 9941 00:09:18 -494.625872 0.027936 BFGS: 9942 00:09:18 -494.626364 0.022057 BFGS: 9943 00:09:18 -494.620138 0.028275 BFGS: 9944 00:09:18 -494.620633 0.023381 BFGS: 9945 00:09:18 -494.625872 0.027936 BFGS: 9946 00:09:19 -494.626364 0.022057 BFGS: 9947 00:09:19 -494.620139 0.028275 BFGS: 9948 00:09:19 -494.620633 0.023381 BFGS: 9949 00:09:19 -494.625873 0.027936 BFGS: 9950 00:09:19 -494.626365 0.022056 BFGS: 9951 00:09:19 -494.620139 0.028275 BFGS: 9952 00:09:19 -494.620634 0.023381 BFGS: 9953 00:09:19 -494.625873 0.027935 BFGS: 9954 00:09:20 -494.626365 0.022056 BFGS: 9955 00:09:20 -494.620140 0.028275 BFGS: 9956 00:09:20 -494.620634 0.023381 BFGS: 9957 00:09:20 -494.625874 0.027935 BFGS: 9958 00:09:20 -494.626366 0.022055 BFGS: 9959 00:09:20 -494.620140 0.028275 BFGS: 9960 00:09:20 -494.620635 0.023381 BFGS: 9961 00:09:21 -494.625874 0.027934 BFGS: 9962 00:09:21 -494.626366 0.022055 BFGS: 9963 00:09:21 -494.620140 0.028276 BFGS: 9964 00:09:21 -494.620635 0.023381 BFGS: 9965 00:09:22 -494.625874 0.027934 BFGS: 9966 00:09:22 -494.626366 0.022054 BFGS: 9967 00:09:22 -494.620141 0.028276 BFGS: 9968 00:09:22 -494.620635 0.023381 BFGS: 9969 00:09:23 -494.625875 0.027934 BFGS: 9970 00:09:23 -494.626367 0.022054 BFGS: 9971 00:09:23 -494.620141 0.028276 BFGS: 9972 00:09:23 -494.620636 0.023381 BFGS: 9973 00:09:23 -494.625875 0.027933 BFGS: 9974 00:09:24 -494.626367 0.022053 BFGS: 9975 00:09:24 -494.620142 0.028276 BFGS: 9976 00:09:24 -494.620636 0.023381 BFGS: 9977 00:09:24 -494.625876 0.027933 BFGS: 9978 00:09:24 -494.626368 0.022053 BFGS: 9979 00:09:24 -494.620142 0.028276 BFGS: 9980 00:09:24 -494.620637 0.023381 BFGS: 9981 00:09:25 -494.625876 0.027932 BFGS: 9982 00:09:25 -494.626368 0.022052 BFGS: 9983 00:09:25 -494.620142 0.028276 BFGS: 9984 00:09:25 -494.620637 0.023381 BFGS: 9985 00:09:25 -494.625877 0.027932 BFGS: 9986 00:09:25 -494.626369 0.022052 BFGS: 9987 00:09:25 -494.620143 0.028276 BFGS: 9988 00:09:26 -494.620637 0.023381 BFGS: 9989 00:09:26 -494.625877 0.027931 BFGS: 9990 00:09:26 -494.626369 0.022051 BFGS: 9991 00:09:26 -494.620143 0.028276 BFGS: 9992 00:09:26 -494.620638 0.023381 BFGS: 9993 00:09:26 -494.625877 0.027931 BFGS: 9994 00:09:26 -494.626370 0.022051 BFGS: 9995 00:09:26 -494.620144 0.028276 BFGS: 9996 00:09:27 -494.620638 0.023381 BFGS: 9997 00:09:27 -494.625878 0.027931 BFGS: 9998 00:09:27 -494.626370 0.022050 BFGS: 9999 00:09:27 -494.620144 0.028276 BFGS: 10000 00:09:27 -494.620639 0.023381 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.01694520182803922 eV/Angstrom Maximum stress component: 0.0007105811384848687 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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', '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'] basis = [[0.89906153 0.39249915 0.71296089] [0.10093847 0.39249915 0.78703911] [0.39906153 0.89249915 0.71296089] [0.60093847 0.89249915 0.78703911] [0.10093847 0.60750085 0.28703911] [0.89906153 0.60750085 0.21296089] [0.60093847 0.10750085 0.28703911] [0.39906153 0.10750085 0.21296089] [1. 0.88977019 0.25 ] [0.5 0.38977019 0.25 ] [1. 0.11022981 0.75 ] [0.5 0.61022981 0.75 ] [0.83408525 0.09988238 0.63656793] [0.16591475 0.09988238 0.86343207] [0.33408525 0.59988238 0.63656793] [0.66591475 0.59988238 0.86343207] [0.16591475 0.90011762 0.36343207] [0.83408525 0.90011762 0.13656793] [0.66591475 0.40011762 0.36343207] [0.33408525 0.40011762 0.13656793] [0.73151948 0.33161106 0.62945448] [0.26848052 0.33161106 0.87054552] [0.23151948 0.83161106 0.62945448] [0.76848052 0.83161106 0.87054552] [0.26848052 0.66838894 0.37054552] [0.73151948 0.66838894 0.12945448] [0.76848052 0.16838894 0.37054552] [0.23151948 0.16838894 0.12945448] [0.96573908 0.65952369 0.79566486] [0.03426092 0.65952369 0.70433514] [0.46573908 0.15952369 0.79566486] [0.53426092 0.15952369 0.70433514] [0.03426092 0.34047631 0.20433514] [0.96573908 0.34047631 0.29566486] [0.53426092 0.84047631 0.20433514] [0.46573908 0.84047631 0.29566486] [0.79561684 0.6472041 0.70257452] [0.20438316 0.6472041 0.79742548] [0.29561684 0.1472041 0.70257452] [0.70438316 0.1472041 0.79742548] [0.20438316 0.3527959 0.29742548] [0.79561684 0.3527959 0.20257452] [0.70438316 0.8527959 0.29742548] [0.29561684 0.8527959 0.20257452] [1. 0.69401959 0.25 ] [0.5 0.19401959 0.25 ] [1. 0.30598041 0.75 ] [0.5 0.80598041 0.75 ] [0.07244343 0.78564803 0.03620833] [0.92755657 0.78564803 0.46379167] [0.57244343 0.28564803 0.03620833] [0.42755657 0.28564803 0.46379167] [0.92755657 0.21435197 0.96379167] [0.07244343 0.21435197 0.53620833] [0.42755657 0.71435197 0.96379167] [0.57244343 0.71435197 0.53620833] [0.64793454 0.1125698 0.08615552] [0.35206546 0.1125698 0.41384448] [0.14793454 0.6125698 0.08615552] [0.85206546 0.6125698 0.41384448] [0.35206546 0.8874302 0.91384448] [0.64793454 0.8874302 0.58615552] [0.85206546 0.3874302 0.91384448] [0.14793454 0.3874302 0.58615552] [0.57722589 0.41721116 0.94391952] [0.42277411 0.41721116 0.55608048] [0.07722589 0.91721116 0.94391952] [0.92277411 0.91721116 0.55608048] [0.42277411 0.58278884 0.05608048] [0.57722589 0.58278884 0.44391952] [0.92277411 0.08278884 0.05608048] [0.07722589 0.08278884 0.44391952] [0.80889179 0.27347315 0.65580987] [0.19110821 0.27347315 0.84419013] [0.30889179 0.77347315 0.65580987] [0.69110821 0.77347315 0.84419013] [0.19110821 0.72652685 0.34419013] [0.80889179 0.72652685 0.15580987] [0.69110821 0.22652685 0.34419013] [0.30889179 0.22652685 0.15580987] [0.89041233 0.58470085 0.73643155] [0.10958767 0.58470085 0.76356845] [0.39041233 0.08470085 0.73643155] [0.60958767 0.08470085 0.76356845] [0.10958767 0.41529915 0.26356845] [0.89041233 0.41529915 0.23643155] [0.60958767 0.91529915 0.26356845] [0.39041233 0.91529915 0.23643155] [0.75584643 0.13271475 0.18362747] [0.24415357 0.13271475 0.31637253] [0.25584643 0.63271475 0.18362747] [0.74415357 0.63271475 0.31637253] [0.24415357 0.86728525 0.81637253] [0.75584643 0.86728525 0.68362747] [0.74415357 0.36728525 0.81637253] [0.25584643 0.36728525 0.68362747] [0.10620467 0.43746793 0.04176407] [0.89379533 0.43746793 0.45823593] [0.60620467 0.93746793 0.04176407] [0.39379533 0.93746793 0.45823593] [0.89379533 0.56253207 0.95823593] [0.10620467 0.56253207 0.54176407] [0.39379533 0.06253207 0.95823593] [0.60620467 0.06253207 0.54176407] [0.67777369 0.47046799 0.97061846] [0.32222631 0.47046799 0.52938154] [0.17777369 0.97046799 0.97061846] [0.82222631 0.97046799 0.52938154] [0.32222631 0.52953201 0.02938154] [0.67777369 0.52953201 0.47061846] [0.82222631 0.02953201 0.02938154] [0.17777369 0.02953201 0.47061846] [0.98257791 0.97805556 0.83754425] [0.01742209 0.97805556 0.66245575] [0.48257791 0.47805556 0.83754425] [0.51742209 0.47805556 0.66245575] [0.01742209 0.02194444 0.16245575] [0.98257791 0.02194444 0.33754425] [0.51742209 0.52194444 0.16245575] [0.48257791 0.52194444 0.33754425]] cellpar = Cell([[14.192302002440446, -4.933751515734568e-18, 0.7341281523219103], [7.624884896014819e-18, 6.786389076579098, -3.155954225196651e-17], [-7.333451879145209, -4.460338677802773e-17, 9.835586088656239]]) forces = [[ 1.18519071e-05 -3.37328387e-03 -2.89841407e-03] [-1.18519071e-05 -3.37328387e-03 2.89841407e-03] [ 1.18519071e-05 -3.37328387e-03 -2.89841407e-03] [-1.18519071e-05 -3.37328387e-03 2.89841407e-03] [-1.18519071e-05 3.37328387e-03 2.89841407e-03] [ 1.18519071e-05 3.37328387e-03 -2.89841407e-03] [-1.18519071e-05 3.37328387e-03 2.89841407e-03] [ 1.18519071e-05 3.37328387e-03 -2.89841407e-03] [ 3.07776336e-21 2.72885826e-03 -1.26897229e-20] [ 3.01749505e-21 2.72885826e-03 -1.26252437e-20] [-3.06602376e-21 -2.72885826e-03 1.26903301e-20] [-3.06602376e-21 -2.72885826e-03 1.26903301e-20] [-1.60840398e-02 -1.69452018e-02 5.03402949e-03] [ 1.60840398e-02 -1.69452018e-02 -5.03402949e-03] [-1.60840398e-02 -1.69452018e-02 5.03402949e-03] [ 1.60840398e-02 -1.69452018e-02 -5.03402949e-03] [ 1.60840398e-02 1.69452018e-02 -5.03402949e-03] [-1.60840398e-02 1.69452018e-02 5.03402949e-03] [ 1.60840398e-02 1.69452018e-02 -5.03402949e-03] [-1.60840398e-02 1.69452018e-02 5.03402949e-03] [-1.06748457e-03 1.12125950e-03 7.71337173e-04] [ 1.06748457e-03 1.12125950e-03 -7.71337173e-04] [-1.06748457e-03 1.12125950e-03 7.71337173e-04] [ 1.06748457e-03 1.12125950e-03 -7.71337173e-04] [ 1.06748457e-03 -1.12125950e-03 -7.71337173e-04] [-1.06748457e-03 -1.12125950e-03 7.71337173e-04] [ 1.06748457e-03 -1.12125950e-03 -7.71337173e-04] [-1.06748457e-03 -1.12125950e-03 7.71337173e-04] [ 1.82661110e-03 3.34302773e-03 -1.42892832e-03] [-1.82661110e-03 3.34302773e-03 1.42892832e-03] [ 1.82661110e-03 3.34302773e-03 -1.42892832e-03] [-1.82661110e-03 3.34302773e-03 1.42892832e-03] [-1.82661110e-03 -3.34302773e-03 1.42892832e-03] [ 1.82661110e-03 -3.34302773e-03 -1.42892832e-03] [-1.82661110e-03 -3.34302773e-03 1.42892832e-03] [ 1.82661110e-03 -3.34302773e-03 -1.42892832e-03] [ 1.73677796e-03 2.10961095e-04 -4.50304137e-04] [-1.73677796e-03 2.10961095e-04 4.50304137e-04] [ 1.73677796e-03 2.10961095e-04 -4.50304137e-04] [-1.73677796e-03 2.10961095e-04 4.50304137e-04] [-1.73677796e-03 -2.10961095e-04 4.50304137e-04] [ 1.73677796e-03 -2.10961095e-04 -4.50304137e-04] [-1.73677796e-03 -2.10961095e-04 4.50304137e-04] [ 1.73677796e-03 -2.10961095e-04 -4.50304137e-04] [-9.04185568e-22 -8.04753796e-04 3.74244110e-21] [-1.00124300e-21 -8.04753796e-04 3.87261400e-21] [ 9.98102344e-22 8.04753796e-04 -3.73758305e-21] [ 9.98102344e-22 8.04753796e-04 -3.73758305e-21] [ 1.17672894e-03 -1.57489247e-03 6.92630483e-04] [-1.17672894e-03 -1.57489247e-03 -6.92630483e-04] [ 1.17672894e-03 -1.57489247e-03 6.92630483e-04] [-1.17672894e-03 -1.57489247e-03 -6.92630483e-04] [-1.17672894e-03 1.57489247e-03 -6.92630483e-04] [ 1.17672894e-03 1.57489247e-03 6.92630483e-04] [-1.17672894e-03 1.57489247e-03 -6.92630483e-04] [ 1.17672894e-03 1.57489247e-03 6.92630483e-04] [ 1.23371926e-03 -3.66793012e-03 2.80073164e-03] [-1.23371926e-03 -3.66793012e-03 -2.80073164e-03] [ 1.23371926e-03 -3.66793012e-03 2.80073164e-03] [-1.23371926e-03 -3.66793012e-03 -2.80073164e-03] [-1.23371926e-03 3.66793012e-03 -2.80073164e-03] [ 1.23371926e-03 3.66793012e-03 2.80073164e-03] [-1.23371926e-03 3.66793012e-03 -2.80073164e-03] [ 1.23371926e-03 3.66793012e-03 2.80073164e-03] [-6.35658191e-04 -1.93946992e-04 -2.99847651e-03] [ 6.35658191e-04 -1.93946992e-04 2.99847651e-03] [-6.35658191e-04 -1.93946992e-04 -2.99847651e-03] [ 6.35658191e-04 -1.93946992e-04 2.99847651e-03] [ 6.35658191e-04 1.93946992e-04 2.99847651e-03] [-6.35658191e-04 1.93946992e-04 -2.99847651e-03] [ 6.35658191e-04 1.93946992e-04 2.99847651e-03] [-6.35658191e-04 1.93946992e-04 -2.99847651e-03] [-4.46795019e-03 -6.64787491e-05 -2.80779917e-03] [ 4.46795019e-03 -6.64787491e-05 2.80779917e-03] [-4.46795019e-03 -6.64787491e-05 -2.80779917e-03] [ 4.46795019e-03 -6.64787491e-05 2.80779917e-03] [ 4.46795019e-03 6.64787491e-05 2.80779917e-03] [-4.46795019e-03 6.64787491e-05 -2.80779917e-03] [ 4.46795019e-03 6.64787491e-05 2.80779917e-03] [-4.46795019e-03 6.64787491e-05 -2.80779917e-03] [ 1.08074698e-03 -2.08192856e-04 3.50190270e-03] [-1.08074698e-03 -2.08192856e-04 -3.50190270e-03] [ 1.08074698e-03 -2.08192856e-04 3.50190270e-03] [-1.08074698e-03 -2.08192856e-04 -3.50190270e-03] [-1.08074698e-03 2.08192856e-04 -3.50190270e-03] [ 1.08074698e-03 2.08192856e-04 3.50190270e-03] [-1.08074698e-03 2.08192856e-04 -3.50190270e-03] [ 1.08074698e-03 2.08192856e-04 3.50190270e-03] [ 1.50278576e-02 -1.39763016e-02 -1.85168019e-03] [-1.50278576e-02 -1.39763016e-02 1.85168019e-03] [ 1.50278576e-02 -1.39763016e-02 -1.85168019e-03] [-1.50278576e-02 -1.39763016e-02 1.85168019e-03] [-1.50278576e-02 1.39763016e-02 1.85168019e-03] [ 1.50278576e-02 1.39763016e-02 -1.85168019e-03] [-1.50278576e-02 1.39763016e-02 1.85168019e-03] [ 1.50278576e-02 1.39763016e-02 -1.85168019e-03] [ 7.56732944e-03 -1.28560110e-03 1.90439649e-03] [-7.56732944e-03 -1.28560110e-03 -1.90439649e-03] [ 7.56732944e-03 -1.28560110e-03 1.90439649e-03] [-7.56732944e-03 -1.28560110e-03 -1.90439649e-03] [-7.56732944e-03 1.28560110e-03 -1.90439649e-03] [ 7.56732944e-03 1.28560110e-03 1.90439649e-03] [-7.56732944e-03 1.28560110e-03 -1.90439649e-03] [ 7.56732944e-03 1.28560110e-03 1.90439649e-03] [ 1.93720784e-04 -1.79639246e-04 4.58735466e-03] [-1.93720784e-04 -1.79639246e-04 -4.58735466e-03] [ 1.93720784e-04 -1.79639246e-04 4.58735466e-03] [-1.93720784e-04 -1.79639246e-04 -4.58735466e-03] [-1.93720784e-04 1.79639246e-04 -4.58735466e-03] [ 1.93720784e-04 1.79639246e-04 4.58735466e-03] [-1.93720784e-04 1.79639246e-04 -4.58735466e-03] [ 1.93720784e-04 1.79639246e-04 4.58735466e-03] [-1.28892085e-03 3.81520264e-04 -3.04667230e-03] [ 1.28892085e-03 3.81520264e-04 3.04667230e-03] [-1.28892085e-03 3.81520264e-04 -3.04667230e-03] [ 1.28892085e-03 3.81520264e-04 3.04667230e-03] [ 1.28892085e-03 -3.81520264e-04 3.04667230e-03] [-1.28892085e-03 -3.81520264e-04 -3.04667230e-03] [ 1.28892085e-03 -3.81520264e-04 3.04667230e-03] [-1.28892085e-03 -3.81520264e-04 -3.04667230e-03]] stress = [ 5.65422019e-04 7.10581138e-04 2.04601142e-04 1.57632098e-19 2.08362792e-04 -4.52014191e-22] energy per atom = -4.053400375389024 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0