element(s): ['C', 'H', 'N'] AFLOW prototype label: AB2C2_mP40_14_2e_4e_4e 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8008', '1.2884152', '0.92793445', '156.6427', '0.49971103', '0.62791265', '0.24711647', '0.49694016', '0.64137719', '0.49608828', '0.17040596', '0.94890862', '0.031576171', '0.8499674', '0.8902069', '0.81165225', '0.84811308', '0.88571687', '0.62059022', '0.14497751', '0.81551811', '0.011273489', '0.0036879054', '0.88504641', '0.86952299', '0.574898', '0.59292177', '0.20511082', '0.567789', '0.62079214', '0.6889016', '0.39948641', '0.672528', '0.26927328'] 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', 'N', 'N', 'N', 'N'] representative atom coordinates = [[5.0028897e-01 6.2791265e-01 2.5259456e-01] [5.0305984e-01 6.4137719e-01 8.5188000e-04] [8.2959404e-01 9.4890862e-01 1.3882979e-01] [1.5003260e-01 8.9020690e-01 3.8315150e-02] [1.5188692e-01 8.8571687e-01 2.2752286e-01] [8.5502249e-01 8.1551811e-01 1.3370402e-01] [9.9631209e-01 8.8504641e-01 1.3416492e-01] [4.2510200e-01 5.9292177e-01 3.6978718e-01] [4.3221100e-01 6.2079214e-01 8.7888740e-01] [6.0051359e-01 6.7252800e-01 1.3021313e-01]] spacegroup = 14 cell = [[3.8869, 0, 0], [0, 12.6275, 0], [0.22665736989153, 0, 9.0916751309467]] ========================================= Step Time Energy fmax BFGS: 0 16:11:47 -176.506264 15.196576 BFGS: 1 16:11:48 -181.178112 14.709519 BFGS: 2 16:11:48 -182.132510 11.119619 BFGS: 3 16:11:48 -179.141698 18.749421 BFGS: 4 16:11:48 -181.952520 14.436566 BFGS: 5 16:11:48 -182.646811 12.447652 BFGS: 6 16:11:48 -183.081396 7.341507 BFGS: 7 16:11:49 -183.309115 2.857103 BFGS: 8 16:11:49 -183.445235 1.483618 BFGS: 9 16:11:50 -183.656131 4.125994 BFGS: 10 16:11:50 -183.725838 4.292244 BFGS: 11 16:11:51 -183.734165 2.356716 BFGS: 12 16:11:51 -183.822792 2.288107 BFGS: 13 16:11:51 -183.846438 1.655864 BFGS: 14 16:11:52 -183.838061 2.235526 BFGS: 15 16:11:52 -183.866415 0.903777 BFGS: 16 16:11:52 -183.892061 0.842587 BFGS: 17 16:11:53 -183.898332 1.678797 BFGS: 18 16:11:53 -183.765719 4.846667 BFGS: 19 16:11:53 -183.907403 1.183452 BFGS: 20 16:11:54 -183.921666 0.757294 BFGS: 21 16:11:54 -183.928102 0.322359 BFGS: 22 16:11:54 -183.937569 0.217133 BFGS: 23 16:11:54 -183.969599 0.574268 BFGS: 24 16:11:55 -183.998121 0.717066 BFGS: 25 16:11:55 -184.029051 0.918189 BFGS: 26 16:11:56 -184.062768 1.130238 BFGS: 27 16:11:56 -184.088235 1.422741 BFGS: 28 16:11:56 -184.110629 1.604255 BFGS: 29 16:11:57 -184.133979 1.426056 BFGS: 30 16:11:57 -184.153121 0.844410 BFGS: 31 16:11:57 -184.167819 0.716667 BFGS: 32 16:11:57 -184.179094 0.663313 BFGS: 33 16:11:57 -184.187001 1.379400 BFGS: 34 16:11:58 -184.195296 0.666929 BFGS: 35 16:11:58 -184.194536 0.711785 BFGS: 36 16:11:58 -184.197287 0.156484 BFGS: 37 16:11:58 -184.200084 1.150828 BFGS: 38 16:11:59 -184.208989 1.034060 BFGS: 39 16:11:59 -184.209686 0.525345 BFGS: 40 16:11:59 -184.222212 0.452453 BFGS: 41 16:11:59 -184.237029 1.535536 BFGS: 42 16:11:59 -184.161946 1.375704 BFGS: 43 16:12:00 -184.249799 0.690434 BFGS: 44 16:12:00 -184.258393 0.730758 BFGS: 45 16:12:00 -184.266687 1.033230 BFGS: 46 16:12:01 -184.273010 0.505543 BFGS: 47 16:12:01 -184.279326 0.322647 BFGS: 48 16:12:01 -184.283040 1.554143 BFGS: 49 16:12:02 -184.277940 1.452339 BFGS: 50 16:12:02 -184.291430 0.540968 BFGS: 51 16:12:02 -184.294917 0.235307 BFGS: 52 16:12:02 -184.297821 0.543773 BFGS: 53 16:12:03 -184.299905 0.455275 BFGS: 54 16:12:03 -184.302208 0.714895 BFGS: 55 16:12:03 -184.303218 0.639647 BFGS: 56 16:12:03 -184.305312 0.421720 BFGS: 57 16:12:04 -184.308140 0.233360 BFGS: 58 16:12:04 -184.310153 0.246691 BFGS: 59 16:12:04 -184.314205 0.241798 BFGS: 60 16:12:05 -184.318750 0.396997 BFGS: 61 16:12:05 -184.324421 0.523627 BFGS: 62 16:12:05 -184.329138 0.524855 BFGS: 63 16:12:06 -184.334387 0.460333 BFGS: 64 16:12:06 -184.338259 0.356704 BFGS: 65 16:12:07 -184.339599 0.309181 BFGS: 66 16:12:07 -184.341286 0.324106 BFGS: 67 16:12:07 -184.342564 0.323211 BFGS: 68 16:12:07 -184.343821 0.250679 BFGS: 69 16:12:08 -184.344417 0.257091 BFGS: 70 16:12:08 -184.344733 0.176737 BFGS: 71 16:12:08 -184.344963 0.117328 BFGS: 72 16:12:09 -184.345428 0.266669 BFGS: 73 16:12:09 -184.345986 0.337720 BFGS: 74 16:12:09 -184.347056 0.355411 BFGS: 75 16:12:10 -184.348471 0.458769 BFGS: 76 16:12:10 -184.350032 0.410534 BFGS: 77 16:12:10 -184.353196 0.267345 BFGS: 78 16:12:10 -184.354910 0.135050 BFGS: 79 16:12:10 -184.355770 0.080498 BFGS: 80 16:12:10 -184.356536 0.109196 BFGS: 81 16:12:10 -184.356910 0.175949 BFGS: 82 16:12:11 -184.357176 0.193904 BFGS: 83 16:12:11 -184.357471 0.160252 BFGS: 84 16:12:11 -184.357817 0.066906 BFGS: 85 16:12:11 -184.358263 0.099647 BFGS: 86 16:12:11 -184.358950 0.182277 BFGS: 87 16:12:11 -184.359712 0.227560 BFGS: 88 16:12:12 -184.360539 0.237859 BFGS: 89 16:12:12 -184.361046 0.223056 BFGS: 90 16:12:12 -184.360793 0.162900 BFGS: 91 16:12:13 -184.362190 0.210188 BFGS: 92 16:12:13 -184.362458 0.066763 BFGS: 93 16:12:13 -184.363736 0.150524 BFGS: 94 16:12:13 -184.364406 0.192017 BFGS: 95 16:12:14 -184.364484 0.254677 BFGS: 96 16:12:14 -184.363253 0.132423 BFGS: 97 16:12:15 -184.364132 0.104151 BFGS: 98 16:12:15 -184.364519 0.101166 BFGS: 99 16:12:15 -184.364775 0.089065 BFGS: 100 16:12:16 -184.365681 0.111990 BFGS: 101 16:12:16 -184.365695 0.124186 BFGS: 102 16:12:16 -184.367239 0.551348 BFGS: 103 16:12:16 -184.369194 0.309547 BFGS: 104 16:12:16 -184.370666 0.193896 BFGS: 105 16:12:17 -184.371845 0.252305 BFGS: 106 16:12:17 -184.370371 0.343138 BFGS: 107 16:12:17 -184.371154 0.312926 BFGS: 108 16:12:18 -184.372149 0.284757 BFGS: 109 16:12:18 -184.373415 0.233013 BFGS: 110 16:12:18 -184.373517 0.280466 BFGS: 111 16:12:19 -184.374377 0.109701 BFGS: 112 16:12:19 -184.375046 0.159045 BFGS: 113 16:12:19 -184.375862 0.230851 BFGS: 114 16:12:20 -184.376441 0.127982 BFGS: 115 16:12:20 -184.377672 0.266444 BFGS: 116 16:12:20 -184.379295 0.278542 BFGS: 117 16:12:21 -184.384013 0.344612 BFGS: 118 16:12:21 -184.385815 0.593598 BFGS: 119 16:12:22 -184.389958 0.371904 BFGS: 120 16:12:22 -184.391264 0.655960 BFGS: 121 16:12:22 -184.394399 0.474247 BFGS: 122 16:12:22 -184.398327 0.228877 BFGS: 123 16:12:23 -184.399738 0.269745 BFGS: 124 16:12:23 -184.401479 0.218442 BFGS: 125 16:12:23 -184.402039 0.453097 BFGS: 126 16:12:24 -184.404203 0.144993 BFGS: 127 16:12:24 -184.405573 0.160924 BFGS: 128 16:12:25 -184.405581 0.278337 BFGS: 129 16:12:25 -184.407329 0.450629 BFGS: 130 16:12:25 -184.409041 0.527091 BFGS: 131 16:12:26 -184.412102 0.504922 BFGS: 132 16:12:26 -184.414543 0.445257 BFGS: 133 16:12:26 -184.418375 0.393356 BFGS: 134 16:12:27 -184.420351 0.218115 BFGS: 135 16:12:27 -184.420757 0.358991 BFGS: 136 16:12:27 -184.421519 0.112674 BFGS: 137 16:12:28 -184.422266 0.194461 BFGS: 138 16:12:28 -184.423527 0.268901 BFGS: 139 16:12:28 -184.426318 0.249567 BFGS: 140 16:12:28 -184.426594 1.350363 BFGS: 141 16:12:29 -184.427606 0.450666 BFGS: 142 16:12:29 -184.429091 0.468142 BFGS: 143 16:12:29 -184.430104 0.272367 BFGS: 144 16:12:29 -184.432361 0.225148 BFGS: 145 16:12:29 -184.434062 0.252738 BFGS: 146 16:12:30 -184.435995 0.231748 BFGS: 147 16:12:30 -184.437754 0.249760 BFGS: 148 16:12:30 -184.440153 0.159549 BFGS: 149 16:12:31 -184.441360 0.207066 BFGS: 150 16:12:31 -184.443033 0.208176 BFGS: 151 16:12:31 -184.444639 0.196644 BFGS: 152 16:12:32 -184.446147 0.178173 BFGS: 153 16:12:32 -184.447511 0.126566 BFGS: 154 16:12:32 -184.448587 0.120791 BFGS: 155 16:12:33 -184.449659 0.101391 BFGS: 156 16:12:33 -184.450070 0.090331 BFGS: 157 16:12:33 -184.450819 0.115612 BFGS: 158 16:12:34 -184.453385 0.102246 BFGS: 159 16:12:34 -184.453877 0.102219 BFGS: 160 16:12:34 -184.457340 0.178498 BFGS: 161 16:12:35 -184.457790 0.173067 BFGS: 162 16:12:35 -184.459073 0.258824 BFGS: 163 16:12:35 -184.459997 0.219285 BFGS: 164 16:12:36 -184.460985 0.266745 BFGS: 165 16:12:36 -184.461920 0.256036 BFGS: 166 16:12:36 -184.463074 0.292889 BFGS: 167 16:12:36 -184.464099 0.275476 BFGS: 168 16:12:37 -184.465488 0.326615 BFGS: 169 16:12:37 -184.466323 0.276819 BFGS: 170 16:12:37 -184.467894 0.340114 BFGS: 171 16:12:38 -184.471328 0.249980 BFGS: 172 16:12:38 -184.472631 0.213036 BFGS: 173 16:12:38 -184.474610 0.144127 BFGS: 174 16:12:38 -184.477484 0.120472 BFGS: 175 16:12:39 -184.480208 0.586520 BFGS: 176 16:12:39 -184.482490 0.865715 BFGS: 177 16:12:39 -184.481647 1.330390 BFGS: 178 16:12:39 -184.479942 0.760244 BFGS: 179 16:12:39 -184.482485 0.438809 BFGS: 180 16:12:39 -184.483975 1.210462 BFGS: 181 16:12:40 -184.486339 0.204000 BFGS: 182 16:12:40 -184.486684 0.232579 BFGS: 183 16:12:40 -184.487061 0.282048 BFGS: 184 16:12:40 -184.487571 0.330275 BFGS: 185 16:12:40 -184.487980 0.336874 BFGS: 186 16:12:41 -184.489657 0.406663 BFGS: 187 16:12:41 -184.491203 0.565832 BFGS: 188 16:12:41 -184.493450 0.527635 BFGS: 189 16:12:42 -184.495109 0.362057 BFGS: 190 16:12:42 -184.496516 0.317934 BFGS: 191 16:12:42 -184.497493 0.248685 BFGS: 192 16:12:43 -184.497927 0.238193 BFGS: 193 16:12:43 -184.498156 0.210044 BFGS: 194 16:12:43 -184.498622 0.177137 BFGS: 195 16:12:43 -184.499134 0.154148 BFGS: 196 16:12:44 -184.500068 0.191415 BFGS: 197 16:12:44 -184.501583 0.187456 BFGS: 198 16:12:44 -184.503521 0.224661 BFGS: 199 16:12:45 -184.505654 0.245341 BFGS: 200 16:12:45 -184.507808 0.267674 BFGS: 201 16:12:45 -184.510093 0.286604 BFGS: 202 16:12:45 -184.512287 0.302640 BFGS: 203 16:12:46 -184.514319 0.308745 BFGS: 204 16:12:46 -184.516331 0.312783 BFGS: 205 16:12:46 -184.518507 0.308997 BFGS: 206 16:12:46 -184.520433 0.307679 BFGS: 207 16:12:47 -184.522389 0.296264 BFGS: 208 16:12:47 -184.524300 0.293412 BFGS: 209 16:12:47 -184.526167 0.275456 BFGS: 210 16:12:48 -184.527706 0.271963 BFGS: 211 16:12:48 -184.529506 0.251814 BFGS: 212 16:12:48 -184.532029 0.245955 BFGS: 213 16:12:49 -184.533930 0.222943 BFGS: 214 16:12:49 -184.537015 0.170633 BFGS: 215 16:12:49 -184.538444 0.145336 BFGS: 216 16:12:49 -184.538542 0.107523 BFGS: 217 16:12:49 -184.540674 0.088953 BFGS: 218 16:12:49 -184.541434 0.074164 BFGS: 219 16:12:50 -184.542501 0.077785 BFGS: 220 16:12:50 -184.542317 0.106656 BFGS: 221 16:12:50 -184.545684 0.096546 BFGS: 222 16:12:50 -184.545292 0.067823 BFGS: 223 16:12:51 -184.545932 0.137580 BFGS: 224 16:12:51 -184.546255 0.109010 BFGS: 225 16:12:51 -184.545418 0.174448 BFGS: 226 16:12:52 -184.545480 0.229593 BFGS: 227 16:12:52 -184.543924 0.297365 BFGS: 228 16:12:52 -184.544744 0.372584 BFGS: 229 16:12:53 -184.546049 0.436649 BFGS: 230 16:12:53 -184.546923 0.478932 BFGS: 231 16:12:53 -184.550775 0.500528 BFGS: 232 16:12:53 -184.551709 0.510965 BFGS: 233 16:12:54 -184.552862 0.499177 BFGS: 234 16:12:54 -184.554062 0.460372 BFGS: 235 16:12:54 -184.555752 0.342968 BFGS: 236 16:12:54 -184.556739 0.112429 BFGS: 237 16:12:55 -184.557160 0.068214 BFGS: 238 16:12:55 -184.557536 0.080626 BFGS: 239 16:12:55 -184.557657 0.063149 BFGS: 240 16:12:56 -184.558122 0.040781 BFGS: 241 16:12:56 -184.557645 0.045931 BFGS: 242 16:12:56 -184.557652 0.039878 BFGS: 243 16:12:56 -184.558136 0.032818 BFGS: 244 16:12:57 -184.558179 0.022458 BFGS: 245 16:12:57 -184.557533 0.082549 BFGS: 246 16:12:57 -184.557564 0.067020 BFGS: 247 16:12:57 -184.557694 0.073311 BFGS: 248 16:12:57 -184.558237 0.088905 BFGS: 249 16:12:58 -184.560664 0.124832 BFGS: 250 16:12:58 -184.561265 0.114511 BFGS: 251 16:12:58 -184.561639 0.102274 BFGS: 252 16:12:59 -184.559765 0.116479 BFGS: 253 16:12:59 -184.559208 0.127183 BFGS: 254 16:12:59 -184.559307 0.148925 BFGS: 255 16:13:00 -184.564399 0.152269 BFGS: 256 16:13:00 -184.564437 0.153015 BFGS: 257 16:13:00 -184.568130 0.144506 BFGS: 258 16:13:00 -184.567804 0.117879 BFGS: 259 16:13:00 -184.568626 0.067585 BFGS: 260 16:13:01 -184.569146 0.033946 BFGS: 261 16:13:01 -184.568675 0.014632 BFGS: 262 16:13:01 -184.568684 0.010906 BFGS: 263 16:13:02 -184.568562 0.015120 BFGS: 264 16:13:02 -184.568557 0.017286 BFGS: 265 16:13:02 -184.568584 0.016220 BFGS: 266 16:13:02 -184.568133 0.015990 BFGS: 267 16:13:03 -184.568139 0.015633 BFGS: 268 16:13:03 -184.567986 0.017751 BFGS: 269 16:13:03 -184.568029 0.023035 BFGS: 270 16:13:03 -184.568124 0.020583 BFGS: 271 16:13:03 -184.568466 0.028251 BFGS: 272 16:13:04 -184.568377 0.049636 BFGS: 273 16:13:04 -184.566641 0.073813 BFGS: 274 16:13:04 -184.564544 0.104710 BFGS: 275 16:13:04 -184.567259 0.154721 BFGS: 276 16:13:04 -184.566258 0.197649 BFGS: 277 16:13:05 -184.566891 0.235560 BFGS: 278 16:13:05 -184.567498 0.259766 BFGS: 279 16:13:05 -184.570220 0.280075 BFGS: 280 16:13:05 -184.570797 0.293079 BFGS: 281 16:13:06 -184.571631 0.279873 BFGS: 282 16:13:06 -184.573038 0.307272 BFGS: 283 16:13:06 -184.574348 0.213918 BFGS: 284 16:13:06 -184.575052 0.240240 BFGS: 285 16:13:07 -184.575558 0.144663 BFGS: 286 16:13:07 -184.575881 0.197987 BFGS: 287 16:13:07 -184.577409 0.126923 BFGS: 288 16:13:07 -184.577641 0.132308 BFGS: 289 16:13:08 -184.577990 0.106341 BFGS: 290 16:13:08 -184.578284 0.125775 BFGS: 291 16:13:08 -184.578100 0.069249 BFGS: 292 16:13:08 -184.578327 0.125871 BFGS: 293 16:13:08 -184.578044 0.119645 BFGS: 294 16:13:09 -184.579891 0.157952 BFGS: 295 16:13:09 -184.580191 0.225135 BFGS: 296 16:13:09 -184.580654 0.198349 BFGS: 297 16:13:10 -184.581215 0.222983 BFGS: 298 16:13:10 -184.581782 0.205415 BFGS: 299 16:13:10 -184.582467 0.212450 BFGS: 300 16:13:10 -184.583165 0.201614 BFGS: 301 16:13:11 -184.584564 0.204263 BFGS: 302 16:13:11 -184.585303 0.208858 BFGS: 303 16:13:11 -184.586981 0.164329 BFGS: 304 16:13:11 -184.587671 0.250498 BFGS: 305 16:13:12 -184.588576 0.260528 BFGS: 306 16:13:12 -184.589569 0.291793 BFGS: 307 16:13:12 -184.590245 0.285290 BFGS: 308 16:13:12 -184.593425 0.315412 BFGS: 309 16:13:13 -184.594479 0.330680 BFGS: 310 16:13:13 -184.595708 0.319768 BFGS: 311 16:13:13 -184.597134 0.325240 BFGS: 312 16:13:14 -184.598623 0.306736 BFGS: 313 16:13:14 -184.600014 0.321245 BFGS: 314 16:13:14 -184.601681 0.267510 BFGS: 315 16:13:14 -184.603773 0.351021 BFGS: 316 16:13:14 -184.605345 0.336305 BFGS: 317 16:13:15 -184.606513 0.353774 BFGS: 318 16:13:15 -184.607975 0.373648 BFGS: 319 16:13:15 -184.611577 0.341283 BFGS: 320 16:13:15 -184.610567 0.400435 BFGS: 321 16:13:16 -184.611874 0.356950 BFGS: 322 16:13:16 -184.613748 0.414292 BFGS: 323 16:13:16 -184.615583 0.374326 BFGS: 324 16:13:16 -184.619004 0.386242 BFGS: 325 16:13:16 -184.619772 0.414709 BFGS: 326 16:13:17 -184.624401 0.336433 BFGS: 327 16:13:17 -184.626084 0.423589 BFGS: 328 16:13:17 -184.628901 0.334565 BFGS: 329 16:13:18 -184.630264 0.407479 BFGS: 330 16:13:18 -184.632147 0.402211 BFGS: 331 16:13:18 -184.633828 0.380904 BFGS: 332 16:13:18 -184.635645 0.369574 BFGS: 333 16:13:19 -184.637304 0.334083 BFGS: 334 16:13:19 -184.639041 0.308234 BFGS: 335 16:13:19 -184.640611 0.304325 BFGS: 336 16:13:19 -184.642299 0.186099 BFGS: 337 16:13:20 -184.643479 0.325891 BFGS: 338 16:13:20 -184.645226 0.222766 BFGS: 339 16:13:20 -184.646282 0.276758 BFGS: 340 16:13:20 -184.648050 0.229895 BFGS: 341 16:13:21 -184.649491 0.179922 BFGS: 342 16:13:21 -184.651518 0.142668 BFGS: 343 16:13:21 -184.655704 0.098757 BFGS: 344 16:13:21 -184.659217 0.096562 BFGS: 345 16:13:22 -184.663883 0.081143 BFGS: 346 16:13:22 -184.666367 0.143604 BFGS: 347 16:13:22 -184.667734 0.385144 BFGS: 348 16:13:22 -184.669983 0.160065 BFGS: 349 16:13:23 -184.671697 0.150566 BFGS: 350 16:13:23 -184.673063 0.269247 BFGS: 351 16:13:23 -184.674127 0.215819 BFGS: 352 16:13:23 -184.673985 0.289371 BFGS: 353 16:13:23 -184.674984 0.159196 BFGS: 354 16:13:24 -184.675761 0.176115 BFGS: 355 16:13:24 -184.676015 0.069156 BFGS: 356 16:13:24 -184.676438 0.070398 BFGS: 357 16:13:24 -184.676911 0.129547 BFGS: 358 16:13:25 -184.678001 0.231548 BFGS: 359 16:13:25 -184.679755 0.331484 BFGS: 360 16:13:25 -184.679127 0.419008 BFGS: 361 16:13:25 -184.681183 0.311275 BFGS: 362 16:13:25 -184.683859 0.236998 BFGS: 363 16:13:26 -184.688770 0.456632 BFGS: 364 16:13:26 -184.694539 0.465341 BFGS: 365 16:13:26 -184.699309 0.539968 BFGS: 366 16:13:26 -184.705768 0.490959 BFGS: 367 16:13:26 -184.711780 0.560202 BFGS: 368 16:13:26 -184.716931 0.521458 BFGS: 369 16:13:27 -184.722267 0.545543 BFGS: 370 16:13:27 -184.728482 0.555793 BFGS: 371 16:13:27 -184.733709 0.518145 BFGS: 372 16:13:27 -184.738659 0.528655 BFGS: 373 16:13:27 -184.745306 0.515549 BFGS: 374 16:13:27 -184.749270 0.512117 BFGS: 375 16:13:27 -184.753703 0.504993 BFGS: 376 16:13:27 -184.758379 0.508261 BFGS: 377 16:13:27 -184.762990 0.504944 BFGS: 378 16:13:27 -184.765610 0.503913 BFGS: 379 16:13:27 -184.770787 0.507690 BFGS: 380 16:13:27 -184.777502 0.495083 BFGS: 381 16:13:27 -184.784889 0.420344 BFGS: 382 16:13:28 -184.790666 0.426040 BFGS: 383 16:13:28 -184.795344 0.422665 BFGS: 384 16:13:28 -184.799342 0.368789 BFGS: 385 16:13:28 -184.802865 0.404424 BFGS: 386 16:13:28 -184.806558 0.341605 BFGS: 387 16:13:28 -184.808661 0.331542 BFGS: 388 16:13:28 -184.811359 0.331703 BFGS: 389 16:13:28 -184.813873 0.307900 BFGS: 390 16:13:28 -184.816248 0.302665 BFGS: 391 16:13:28 -184.818479 0.288437 BFGS: 392 16:13:28 -184.820396 0.279192 BFGS: 393 16:13:28 -184.822442 0.276664 BFGS: 394 16:13:28 -184.824472 0.261543 BFGS: 395 16:13:28 -184.826394 0.268453 BFGS: 396 16:13:28 -184.828328 0.253254 BFGS: 397 16:13:28 -184.830188 0.264441 BFGS: 398 16:13:28 -184.834177 0.254219 BFGS: 399 16:13:29 -184.836258 0.261560 BFGS: 400 16:13:29 -184.838627 0.269722 BFGS: 401 16:13:29 -184.837627 0.258666 BFGS: 402 16:13:29 -184.838496 0.262556 BFGS: 403 16:13:29 -184.840355 0.332233 BFGS: 404 16:13:29 -184.842924 0.291956 BFGS: 405 16:13:29 -184.845491 0.251163 BFGS: 406 16:13:29 -184.847357 0.260779 BFGS: 407 16:13:29 -184.850368 0.261132 BFGS: 408 16:13:29 -184.853306 0.278686 BFGS: 409 16:13:29 -184.856380 0.307655 BFGS: 410 16:13:29 -184.859600 0.340952 BFGS: 411 16:13:29 -184.863081 0.358562 BFGS: 412 16:13:29 -184.866641 0.503430 BFGS: 413 16:13:29 -184.870561 0.574425 BFGS: 414 16:13:29 -184.876758 0.375695 BFGS: 415 16:13:30 -184.881876 0.362855 BFGS: 416 16:13:30 -184.890649 0.373557 BFGS: 417 16:13:30 -184.897997 0.520455 BFGS: 418 16:13:30 -184.906687 0.637385 BFGS: 419 16:13:30 -184.914834 0.777993 BFGS: 420 16:13:30 -184.925276 0.896597 BFGS: 421 16:13:30 -184.935145 1.033656 BFGS: 422 16:13:30 -184.944682 1.129803 BFGS: 423 16:13:30 -184.954844 1.267295 BFGS: 424 16:13:30 -184.965470 1.331550 BFGS: 425 16:13:30 -184.975612 1.425866 BFGS: 426 16:13:30 -184.986604 1.476432 BFGS: 427 16:13:30 -185.001995 1.553349 BFGS: 428 16:13:31 -185.016568 1.616873 BFGS: 429 16:13:31 -185.031645 1.620737 BFGS: 430 16:13:31 -185.045459 1.688880 BFGS: 431 16:13:31 -185.059112 1.661725 BFGS: 432 16:13:31 -185.072413 1.726702 BFGS: 433 16:13:31 -185.092011 1.744675 BFGS: 434 16:13:32 -185.112984 1.765672 BFGS: 435 16:13:32 -185.136371 1.762336 BFGS: 436 16:13:32 -185.163976 1.722095 BFGS: 437 16:13:32 -185.181740 1.599951 BFGS: 438 16:13:33 -185.211330 1.368965 BFGS: 439 16:13:33 -185.253871 0.963780 BFGS: 440 16:13:33 -185.297409 1.354299 BFGS: 441 16:13:33 -185.339508 1.370478 BFGS: 442 16:13:33 -185.381903 1.628590 BFGS: 443 16:13:34 -185.414215 1.664991 BFGS: 444 16:13:34 -185.448257 1.664234 BFGS: 445 16:13:34 -185.479970 1.568843 BFGS: 446 16:13:34 -185.513805 1.538945 BFGS: 447 16:13:34 -185.547149 1.573255 BFGS: 448 16:13:34 -185.583402 1.538736 BFGS: 449 16:13:35 -185.617981 1.557501 BFGS: 450 16:13:35 -185.657382 1.433594 BFGS: 451 16:13:35 -185.701060 1.407146 BFGS: 452 16:13:35 -185.758342 1.009005 BFGS: 453 16:13:35 -185.794598 0.986450 BFGS: 454 16:13:36 -185.824591 0.594471 BFGS: 455 16:13:36 -185.843045 0.485602 BFGS: 456 16:13:36 -185.861014 0.315230 BFGS: 457 16:13:36 -185.873113 0.341115 BFGS: 458 16:13:36 -185.884989 0.379500 BFGS: 459 16:13:36 -185.895895 0.427218 BFGS: 460 16:13:36 -185.906313 0.472653 BFGS: 461 16:13:36 -185.916285 0.519011 BFGS: 462 16:13:37 -185.926035 0.560903 BFGS: 463 16:13:37 -185.935967 0.601878 BFGS: 464 16:13:37 -185.948160 0.637328 BFGS: 465 16:13:37 -185.958757 0.671746 BFGS: 466 16:13:37 -185.968137 0.700697 BFGS: 467 16:13:37 -185.980459 0.731062 BFGS: 468 16:13:37 -185.989385 0.758403 BFGS: 469 16:13:37 -185.998194 0.782974 BFGS: 470 16:13:38 -186.006886 0.808617 BFGS: 471 16:13:38 -186.015474 0.833655 BFGS: 472 16:13:38 -186.023973 0.864024 BFGS: 473 16:13:38 -186.032378 0.900815 BFGS: 474 16:13:38 -186.040713 0.951707 BFGS: 475 16:13:39 -186.048977 1.024128 BFGS: 476 16:13:39 -186.057199 1.131303 BFGS: 477 16:13:39 -186.065460 1.286911 BFGS: 478 16:13:39 -186.073061 1.485770 BFGS: 479 16:13:40 -186.081627 1.752252 BFGS: 480 16:13:40 -186.093791 2.093435 BFGS: 481 16:13:40 -186.105115 2.498578 BFGS: 482 16:13:40 -186.117457 3.184044 BFGS: 483 16:13:41 -186.130664 3.912226 BFGS: 484 16:13:41 -186.146068 4.636311 BFGS: 485 16:13:41 -186.161647 5.251880 BFGS: 486 16:13:41 -186.178717 5.729197 BFGS: 487 16:13:42 -186.192595 6.079341 BFGS: 488 16:13:42 -186.205451 6.315627 BFGS: 489 16:13:42 -186.217253 6.316747 BFGS: 490 16:13:42 -186.229744 6.428765 BFGS: 491 16:13:42 -186.241778 6.287599 BFGS: 492 16:13:43 -186.254641 6.244922 BFGS: 493 16:13:43 -186.267949 6.095612 BFGS: 494 16:13:43 -186.281606 5.926570 BFGS: 495 16:13:43 -186.295851 5.694891 BFGS: 496 16:13:44 -186.308967 5.394099 BFGS: 497 16:13:44 -186.323398 5.036773 BFGS: 498 16:13:44 -186.336031 4.578090 BFGS: 499 16:13:44 -186.349432 4.071520 BFGS: 500 16:13:45 -186.361363 3.483602 BFGS: 501 16:13:45 -186.372745 2.879053 BFGS: 502 16:13:45 -186.383204 2.230451 BFGS: 503 16:13:45 -186.392357 1.629390 BFGS: 504 16:13:46 -186.400599 1.019562 BFGS: 505 16:13:46 -186.408364 0.554592 BFGS: 506 16:13:46 -186.417149 0.905557 BFGS: 507 16:13:46 -186.424579 0.428106 BFGS: 508 16:13:47 -186.431466 0.639354 BFGS: 509 16:13:47 -186.439106 0.890056 BFGS: 510 16:13:47 -186.446490 0.977135 BFGS: 511 16:13:47 -186.454311 0.972862 BFGS: 512 16:13:48 -186.463028 0.823607 BFGS: 513 16:13:48 -186.468775 0.497420 BFGS: 514 16:13:48 -186.473958 0.249747 BFGS: 515 16:13:48 -186.480298 0.197977 BFGS: 516 16:13:48 -186.484660 0.207706 BFGS: 517 16:13:49 -186.490359 0.226355 BFGS: 518 16:13:49 -186.494284 0.202346 BFGS: 519 16:13:49 -186.498781 0.212278 BFGS: 520 16:13:49 -186.499061 0.221012 BFGS: 521 16:13:50 -186.503512 0.427054 BFGS: 522 16:13:50 -186.506485 0.385029 BFGS: 523 16:13:50 -186.509926 0.381095 BFGS: 524 16:13:51 -186.513195 0.338399 BFGS: 525 16:13:51 -186.516292 0.273164 BFGS: 526 16:13:51 -186.518997 0.363168 BFGS: 527 16:13:51 -186.520929 0.387272 BFGS: 528 16:13:51 -186.523590 0.366430 BFGS: 529 16:13:52 -186.528096 0.243510 BFGS: 530 16:13:52 -186.530405 0.316648 BFGS: 531 16:13:52 -186.535039 0.313038 BFGS: 532 16:13:52 -186.536865 0.268317 BFGS: 533 16:13:53 -186.540581 0.376001 BFGS: 534 16:13:53 -186.541258 0.364159 BFGS: 535 16:13:53 -186.541122 0.398599 BFGS: 536 16:13:53 -186.541904 0.345137 BFGS: 537 16:13:53 -186.542553 0.307911 BFGS: 538 16:13:54 -186.540615 0.225396 BFGS: 539 16:13:54 -186.541446 0.190891 BFGS: 540 16:13:54 -186.538372 0.891727 BFGS: 541 16:13:54 -186.539091 0.341497 BFGS: 542 16:13:54 -186.543960 0.284941 BFGS: 543 16:13:54 -186.545512 0.271089 BFGS: 544 16:13:54 -186.546640 0.272741 BFGS: 545 16:13:55 -186.547465 0.365912 BFGS: 546 16:13:55 -186.544832 0.232390 BFGS: 547 16:13:55 -186.549546 0.141027 BFGS: 548 16:13:55 -186.550742 0.115676 BFGS: 549 16:13:55 -186.551578 0.145320 BFGS: 550 16:13:55 -186.551951 0.162620 BFGS: 551 16:13:55 -186.552180 0.163842 BFGS: 552 16:13:55 -186.552282 0.139701 BFGS: 553 16:13:55 -186.552433 0.090296 BFGS: 554 16:13:55 -186.553334 0.060554 BFGS: 555 16:13:56 -186.553542 0.107224 BFGS: 556 16:13:56 -186.553689 0.142567 BFGS: 557 16:13:56 -186.553835 0.120739 BFGS: 558 16:13:56 -186.553944 0.101925 BFGS: 559 16:13:56 -186.554102 0.124197 BFGS: 560 16:13:56 -186.554330 0.148742 BFGS: 561 16:13:56 -186.554690 0.174025 BFGS: 562 16:13:56 -186.555130 0.157868 BFGS: 563 16:13:56 -186.556621 0.166311 BFGS: 564 16:13:56 -186.557056 0.159107 BFGS: 565 16:13:57 -186.557286 0.161210 BFGS: 566 16:13:57 -186.557430 0.148612 BFGS: 567 16:13:57 -186.557476 0.151456 BFGS: 568 16:13:57 -186.557488 0.139003 BFGS: 569 16:13:57 -186.557519 0.151661 BFGS: 570 16:13:57 -186.557574 0.135712 BFGS: 571 16:13:57 -186.557648 0.143976 BFGS: 572 16:13:57 -186.557731 0.131209 BFGS: 573 16:13:57 -186.557809 0.144231 BFGS: 574 16:13:58 -186.557916 0.145429 BFGS: 575 16:13:58 -186.558037 0.142336 BFGS: 576 16:13:58 -186.559763 0.116450 BFGS: 577 16:13:58 -186.560818 0.094418 BFGS: 578 16:13:58 -186.560889 0.070239 BFGS: 579 16:13:58 -186.560981 0.078940 BFGS: 580 16:13:58 -186.561038 0.073597 BFGS: 581 16:13:58 -186.561166 0.089190 BFGS: 582 16:13:58 -186.560295 0.092916 BFGS: 583 16:13:58 -186.560341 0.121550 BFGS: 584 16:13:58 -186.560339 0.115153 BFGS: 585 16:13:58 -186.560313 0.109187 BFGS: 586 16:13:59 -186.560305 0.096819 BFGS: 587 16:13:59 -186.560295 0.094835 BFGS: 588 16:13:59 -186.560303 0.083332 BFGS: 589 16:13:59 -186.560332 0.083350 BFGS: 590 16:13:59 -186.560346 0.090782 BFGS: 591 16:13:59 -186.560370 0.101444 BFGS: 592 16:13:59 -186.560392 0.123258 BFGS: 593 16:13:59 -186.560438 0.158655 BFGS: 594 16:13:59 -186.560523 0.200743 BFGS: 595 16:13:59 -186.560688 0.241180 BFGS: 596 16:14:00 -186.560950 0.242777 BFGS: 597 16:14:00 -186.561594 0.184555 BFGS: 598 16:14:00 -186.561844 0.087059 BFGS: 599 16:14:00 -186.561906 0.075966 BFGS: 600 16:14:00 -186.561951 0.018206 BFGS: 601 16:14:00 -186.561941 0.029240 BFGS: 602 16:14:00 -186.561941 0.035767 BFGS: 603 16:14:00 -186.561939 0.044541 BFGS: 604 16:14:00 -186.561942 0.045591 BFGS: 605 16:14:00 -186.561945 0.039886 BFGS: 606 16:14:00 -186.561949 0.030321 BFGS: 607 16:14:01 -186.561944 0.027746 BFGS: 608 16:14:01 -186.561930 0.027159 BFGS: 609 16:14:01 -186.561912 0.024723 BFGS: 610 16:14:01 -186.561905 0.027524 BFGS: 611 16:14:01 -186.561904 0.029313 BFGS: 612 16:14:01 -186.561903 0.030137 BFGS: 613 16:14:02 -186.561901 0.029839 BFGS: 614 16:14:02 -186.561899 0.028513 BFGS: 615 16:14:02 -186.561896 0.027064 BFGS: 616 16:14:02 -186.561894 0.029317 BFGS: 617 16:14:02 -186.561899 0.032499 BFGS: 618 16:14:02 -186.561919 0.033739 BFGS: 619 16:14:02 -186.561956 0.028402 BFGS: 620 16:14:03 -186.561999 0.027973 BFGS: 621 16:14:03 -186.562024 0.038076 BFGS: 622 16:14:03 -186.562031 0.043260 BFGS: 623 16:14:03 -186.562040 0.043152 BFGS: 624 16:14:03 -186.562041 0.043639 BFGS: 625 16:14:03 -186.562048 0.046109 BFGS: 626 16:14:03 -186.562051 0.047603 BFGS: 627 16:14:03 -186.562057 0.051441 BFGS: 628 16:14:03 -186.562066 0.056780 BFGS: 629 16:14:03 -186.562087 0.066315 BFGS: 630 16:14:03 -186.561770 0.082023 BFGS: 631 16:14:04 -186.561839 0.100365 BFGS: 632 16:14:04 -186.561937 0.114571 BFGS: 633 16:14:04 -186.562051 0.123227 BFGS: 634 16:14:04 -186.562175 0.129151 BFGS: 635 16:14:04 -186.562305 0.131846 BFGS: 636 16:14:04 -186.562437 0.132272 BFGS: 637 16:14:04 -186.562566 0.130480 BFGS: 638 16:14:04 -186.562689 0.127115 BFGS: 639 16:14:04 -186.562803 0.122231 BFGS: 640 16:14:04 -186.562904 0.116323 BFGS: 641 16:14:04 -186.562993 0.109227 BFGS: 642 16:14:05 -186.563067 0.101457 BFGS: 643 16:14:05 -186.563126 0.092310 BFGS: 644 16:14:05 -186.562205 0.082973 BFGS: 645 16:14:05 -186.562228 0.097403 BFGS: 646 16:14:05 -186.562249 0.046737 BFGS: 647 16:14:05 -186.562250 0.088824 BFGS: 648 16:14:05 -186.562248 0.029409 BFGS: 649 16:14:05 -186.562245 0.035859 BFGS: 650 16:14:05 -186.562241 0.027374 BFGS: 651 16:14:05 -186.562238 0.024239 BFGS: 652 16:14:05 -186.562236 0.023649 BFGS: 653 16:14:06 -186.562235 0.024235 BFGS: 654 16:14:06 -186.562235 0.025021 BFGS: 655 16:14:06 -186.562235 0.025974 BFGS: 656 16:14:06 -186.562236 0.026442 BFGS: 657 16:14:06 -186.562236 0.026840 BFGS: 658 16:14:06 -186.562236 0.026906 BFGS: 659 16:14:06 -186.562236 0.026995 BFGS: 660 16:14:06 -186.562236 0.026951 BFGS: 661 16:14:06 -186.562236 0.026899 BFGS: 662 16:14:06 -186.562236 0.026890 BFGS: 663 16:14:06 -186.562236 0.026887 BFGS: 664 16:14:06 -186.562236 0.026890 BFGS: 665 16:14:06 -186.562236 0.026905 BFGS: 666 16:14:06 -186.562236 0.026924 BFGS: 667 16:14:06 -186.562236 0.026959 BFGS: 668 16:14:07 -186.562236 0.027013 BFGS: 669 16:14:07 -186.562236 0.027100 BFGS: 670 16:14:07 -186.562236 0.027240 BFGS: 671 16:14:07 -186.562237 0.027465 BFGS: 672 16:14:07 -186.562237 0.027826 BFGS: 673 16:14:07 -186.562238 0.028405 BFGS: 674 16:14:07 -186.562239 0.029331 BFGS: 675 16:14:07 -186.562241 0.030801 BFGS: 676 16:14:07 -186.562245 0.033100 BFGS: 677 16:14:07 -186.562255 0.036610 BFGS: 678 16:14:08 -186.562275 0.041777 BFGS: 679 16:14:08 -186.562316 0.049131 BFGS: 680 16:14:08 -186.562392 0.058689 BFGS: 681 16:14:08 -186.562495 0.059865 BFGS: 682 16:14:08 -186.562566 0.032911 BFGS: 683 16:14:08 -186.562574 0.005647 BFGS: 684 16:14:08 -186.562559 0.004980 BFGS: 685 16:14:08 -186.562561 0.004886 BFGS: 686 16:14:08 -186.562560 0.000632 BFGS: 687 16:14:08 -186.562560 0.000205 BFGS: 688 16:14:08 -186.562560 0.000017 BFGS: 689 16:14:09 -186.562560 0.000002 BFGS: 690 16:14:09 -186.562560 0.000001 BFGS: 691 16:14:09 -186.562560 0.000000 BFGS: 692 16:14:09 -186.562560 0.000000 BFGS: 693 16:14:09 -186.562560 0.000000 BFGS: 694 16:14:09 -186.562560 0.000000 BFGS: 695 16:14:09 -186.562560 0.000000 BFGS: 696 16:14:09 -186.562560 0.000000 Minimization converged after 696 steps. Maximum force component: 4.6396013738948e-09 eV/Angstrom Maximum stress component: 8.16414871009684e-11 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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.45631281 0.67096074 0.29114771] [0.54368719 0.17096074 0.20885229] [0.54368719 0.32903926 0.70885229] [0.45631281 0.82903926 0.79114771] [0.35777606 0.62405103 0.06027954] [0.64222394 0.12405103 0.43972046] [0.64222394 0.37594897 0.93972046] [0.35777606 0.87594897 0.56027954] [0.04044778 0.00344433 0.11934667] [0.95955222 0.50344433 0.38065333] [0.95955222 0.99655567 0.88065333] [0.04044778 0.49655567 0.61934667] [0.08955526 0.86029382 0.12739467] [0.91044474 0.36029382 0.37260533] [0.91044474 0.13970618 0.87260533] [0.08955526 0.63970618 0.62739467] [0.92737923 0.93616246 0.28865859] [0.07262077 0.43616246 0.21134141] [0.07262077 0.06383754 0.71134141] [0.92737923 0.56383754 0.78865859] [0.67052949 0.91445838 0.14353835] [0.32947051 0.41445838 0.35646165] [0.32947051 0.08554162 0.85646165] [0.67052949 0.58554162 0.64353835] [0.93426766 0.92931923 0.16992078] [0.06573234 0.42931923 0.33007922] [0.06573234 0.07068077 0.83007922] [0.93426766 0.57068077 0.66992078] [0.56951893 0.64494792 0.39640089] [0.43048107 0.14494792 0.10359911] [0.43048107 0.35505208 0.60359911] [0.56951893 0.85505208 0.89640089] [0.38969433 0.55637067 0.96897738] [0.61030567 0.05637067 0.53102262] [0.61030567 0.44362933 0.03102262] [0.38969433 0.94362933 0.46897738] [0.31997456 0.70175146 0.16349636] [0.68002544 0.20175146 0.33650364] [0.68002544 0.29824854 0.83650364] [0.31997456 0.79824854 0.66349636]] cellpar = Cell([[3.719045575794246, 9.91338068110614e-19, 0.1778213203841011], [2.354119241641993e-19, 12.098055568629732, 5.5076911479156286e-17], [0.8339081496748164, 3.7318043917138804e-17, 8.869480383392338]]) forces = [[-3.24056822e-09 -5.09403971e-10 -3.80332027e-10] [ 3.24056822e-09 -5.09403971e-10 3.80332027e-10] [ 3.24056822e-09 5.09403971e-10 3.80332027e-10] [-3.24056822e-09 5.09403971e-10 -3.80332027e-10] [-1.62508190e-09 -4.32342703e-09 -2.99450054e-09] [ 1.62508190e-09 -4.32342703e-09 2.99450054e-09] [ 1.62508190e-09 4.32342703e-09 2.99450054e-09] [-1.62508190e-09 4.32342703e-09 -2.99450054e-09] [-8.15559644e-10 -1.15001305e-09 1.07572620e-09] [ 8.15559644e-10 -1.15001305e-09 -1.07572620e-09] [ 8.15559644e-10 1.15001305e-09 -1.07572620e-09] [-8.15559644e-10 1.15001305e-09 1.07572620e-09] [-9.21046911e-10 1.26230475e-09 9.92388463e-10] [ 9.21046911e-10 1.26230475e-09 -9.92388463e-10] [ 9.21046911e-10 -1.26230475e-09 -9.92388463e-10] [-9.21046911e-10 -1.26230475e-09 9.92388463e-10] [-1.81707752e-10 1.65147951e-10 -1.41084717e-09] [ 1.81707752e-10 1.65147951e-10 1.41084717e-09] [ 1.81707752e-10 -1.65147951e-10 1.41084717e-09] [-1.81707752e-10 -1.65147951e-10 -1.41084717e-09] [-1.31542044e-09 2.01914571e-10 -1.13325770e-10] [ 1.31542044e-09 2.01914571e-10 1.13325770e-10] [ 1.31542044e-09 -2.01914571e-10 1.13325770e-10] [-1.31542044e-09 -2.01914571e-10 -1.13325770e-10] [ 3.36613949e-09 -5.11327181e-10 -5.29924600e-10] [-3.36613949e-09 -5.11327181e-10 5.29924600e-10] [-3.36613949e-09 5.11327181e-10 5.29924600e-10] [ 3.36613949e-09 5.11327181e-10 -5.29924600e-10] [ 2.51383908e-09 -1.07589262e-10 1.52954136e-09] [-2.51383908e-09 -1.07589262e-10 -1.52954136e-09] [-2.51383908e-09 1.07589262e-10 -1.52954136e-09] [ 2.51383908e-09 1.07589262e-10 1.52954136e-09] [ 1.82184086e-09 3.88601210e-09 4.63960137e-09] [-1.82184086e-09 3.88601210e-09 -4.63960137e-09] [-1.82184086e-09 -3.88601210e-09 -4.63960137e-09] [ 1.82184086e-09 -3.88601210e-09 4.63960137e-09] [ 1.43314085e-09 7.25364837e-11 -2.43834447e-09] [-1.43314085e-09 7.25364837e-11 2.43834447e-09] [-1.43314085e-09 -7.25364837e-11 2.43834447e-09] [ 1.43314085e-09 -7.25364837e-11 -2.43834447e-09]] stress = [-5.89403045e-12 8.16414871e-11 4.87587261e-11 -5.38360306e-31 -2.74695321e-11 1.67184929e-29] energy per atom = -4.601656586235768 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0