element(s): ['B', 'H', 'N', 'O'] AFLOW prototype label: A5B12CD12_oC120_41_a2b_6b_a_6b Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4067', '0.95436016', '0.82870594', '0.39876908', '0.97449841', '0.18180216', '0.90024415', '0.30402939', '0.20076487', '0.054051406', '0.48492921', '0.32531763', '0.82371502', '0.22387728', '0.24616773', '0.18400431', '0.62637999', '0.99944979', '0.23975747', '0.25623079', '0.99016096', '0.85585628', '0.65301806', '0.46722276', '0.93246638', '0.40811547', '0.56701956', '0.96318859', '0.53504345', '0.062191834', '0.90968414', '0.3067329', '0.081827238', '0.068867598', '0.49147771', '0.25179518', '0.97180429', '0.39102141', '0.2370822', '0.81856129', '0.21543342', '0.27885465', '0.1157803', '0.56882685', '0.03120198', '0.82306193', '0.73720033'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0.39876908] [0.18180216 0.40024415 0.80402939] [0.20076487 0.55405141 0.98492921] [0.32531763 0.32371502 0.72387728] [0.24616773 0.68400431 0.12637999] [0.99944979 0.73975747 0.75623079] [0.99016096 0.35585628 0.15301806] [0.46722276 0.43246638 0.90811547] [0.56701956 0.46318859 0.03504345] [0. 0. 0.97449841] [0.06219183 0.40968414 0.8067329 ] [0.08182724 0.5688676 0.99147771] [0.25179518 0.47180429 0.89102141] [0.2370822 0.31856129 0.71543342] [0.27885465 0.6157803 0.06882685] [0.03120198 0.32306193 0.23720033]] spacegroup = 41 cell = [[11.4067, 0, 0], [0, 10.8861, 0], [0, 0, 9.4528]] ========================================= Step Time Energy fmax BFGS: 0 15:53:38 -414.869240 31.610562 BFGS: 1 15:53:38 -451.812631 24.268528 BFGS: 2 15:53:39 -483.074929 23.115145 BFGS: 3 15:53:39 -505.718091 20.103628 BFGS: 4 15:53:40 -520.547813 14.500642 BFGS: 5 15:53:41 -529.439829 10.843344 BFGS: 6 15:53:42 -538.501314 8.445353 BFGS: 7 15:53:43 -544.803775 9.067636 BFGS: 8 15:53:43 -550.336182 7.452141 BFGS: 9 15:53:44 -553.928410 6.526948 BFGS: 10 15:53:45 -557.050015 4.445798 BFGS: 11 15:53:46 -559.718075 2.761600 BFGS: 12 15:53:47 -561.979610 3.056089 BFGS: 13 15:53:48 -563.975653 5.765024 BFGS: 14 15:53:48 -565.552804 2.664770 BFGS: 15 15:53:49 -566.633999 3.766254 BFGS: 16 15:53:50 -567.576376 1.112234 BFGS: 17 15:53:51 -568.123512 1.183795 BFGS: 18 15:53:52 -568.442291 1.552873 BFGS: 19 15:53:53 -568.834305 2.226503 BFGS: 20 15:53:54 -569.252446 1.956311 BFGS: 21 15:53:55 -569.661946 2.100645 BFGS: 22 15:53:55 -570.025636 1.749370 BFGS: 23 15:53:57 -570.322730 1.463555 BFGS: 24 15:54:00 -570.618239 1.331029 BFGS: 25 15:54:01 -570.881511 1.114313 BFGS: 26 15:54:02 -571.108055 0.902614 BFGS: 27 15:54:03 -571.287157 0.847929 BFGS: 28 15:54:04 -571.436155 1.196447 BFGS: 29 15:54:06 -571.587129 1.062933 BFGS: 30 15:54:07 -571.740618 0.555625 BFGS: 31 15:54:08 -571.849303 0.783452 BFGS: 32 15:54:09 -571.958889 0.906911 BFGS: 33 15:54:10 -572.100023 0.831333 BFGS: 34 15:54:10 -572.254347 0.757162 BFGS: 35 15:54:11 -572.391575 0.692045 BFGS: 36 15:54:12 -572.504087 0.757823 BFGS: 37 15:54:12 -572.578517 0.708839 BFGS: 38 15:54:13 -572.657278 0.806915 BFGS: 39 15:54:14 -572.722082 0.866648 BFGS: 40 15:54:14 -572.786079 0.582073 BFGS: 41 15:54:15 -572.834604 0.541561 BFGS: 42 15:54:16 -572.882401 0.600067 BFGS: 43 15:54:16 -572.926460 0.410544 BFGS: 44 15:54:18 -572.963596 0.776412 BFGS: 45 15:54:20 -573.000117 0.704474 BFGS: 46 15:54:21 -573.034602 0.633993 BFGS: 47 15:54:22 -573.070610 0.589753 BFGS: 48 15:54:23 -573.103539 0.407061 BFGS: 49 15:54:24 -573.140026 0.584900 BFGS: 50 15:54:24 -573.176098 0.414933 BFGS: 51 15:54:25 -573.212676 0.544668 BFGS: 52 15:54:26 -573.252426 0.518242 BFGS: 53 15:54:26 -573.293830 0.491417 BFGS: 54 15:54:27 -573.334709 0.462145 BFGS: 55 15:54:27 -573.379946 0.557532 BFGS: 56 15:54:29 -573.425296 0.593483 BFGS: 57 15:54:30 -573.470563 0.619179 BFGS: 58 15:54:31 -573.519387 0.490984 BFGS: 59 15:54:31 -573.567124 0.665070 BFGS: 60 15:54:32 -573.618230 0.614186 BFGS: 61 15:54:34 -573.664641 0.655355 BFGS: 62 15:54:34 -573.717309 0.547500 BFGS: 63 15:54:35 -573.769455 0.563074 BFGS: 64 15:54:36 -573.823664 0.622011 BFGS: 65 15:54:36 -573.875735 0.643115 BFGS: 66 15:54:37 -573.931902 0.678538 BFGS: 67 15:54:37 -573.985980 0.676423 BFGS: 68 15:54:38 -574.044852 0.657393 BFGS: 69 15:54:39 -574.098953 0.641267 BFGS: 70 15:54:39 -574.155108 0.599414 BFGS: 71 15:54:40 -574.209350 0.572270 BFGS: 72 15:54:41 -574.264729 0.532581 BFGS: 73 15:54:42 -574.315379 0.609556 BFGS: 74 15:54:42 -574.368531 0.800416 BFGS: 75 15:54:43 -574.416142 0.741042 BFGS: 76 15:54:43 -574.464253 0.794004 BFGS: 77 15:54:44 -574.510113 0.830238 BFGS: 78 15:54:44 -574.556126 0.861359 BFGS: 79 15:54:45 -574.600322 0.882826 BFGS: 80 15:54:45 -574.642977 0.896530 BFGS: 81 15:54:45 -574.682999 0.907014 BFGS: 82 15:54:46 -574.728947 0.900578 BFGS: 83 15:54:46 -574.770859 0.914341 BFGS: 84 15:54:47 -574.812726 0.904359 BFGS: 85 15:54:48 -574.852258 0.895824 BFGS: 86 15:54:48 -574.892879 0.874508 BFGS: 87 15:54:49 -574.929680 1.159083 BFGS: 88 15:54:49 -574.967892 1.170088 BFGS: 89 15:54:50 -575.002866 1.194322 BFGS: 90 15:54:50 -575.036943 1.199853 BFGS: 91 15:54:51 -575.069876 1.205225 BFGS: 92 15:54:51 -575.104608 1.207364 BFGS: 93 15:54:51 -575.136323 1.220208 BFGS: 94 15:54:52 -575.169292 1.221591 BFGS: 95 15:54:52 -575.199327 1.229235 BFGS: 96 15:54:53 -575.229915 1.225025 BFGS: 97 15:54:53 -575.258365 1.226187 BFGS: 98 15:54:54 -575.286820 1.214970 BFGS: 99 15:54:54 -575.313515 1.198597 BFGS: 100 15:54:55 -575.339728 0.942063 BFGS: 101 15:54:55 -575.364382 1.185264 BFGS: 102 15:54:55 -575.388276 0.927774 BFGS: 103 15:54:56 -575.411621 1.153504 BFGS: 104 15:54:56 -575.433616 0.894687 BFGS: 105 15:54:57 -575.455441 1.100660 BFGS: 106 15:54:57 -575.476167 0.838602 BFGS: 107 15:54:58 -575.496400 0.801425 BFGS: 108 15:54:59 -575.515790 1.003091 BFGS: 109 15:55:00 -575.534818 0.709903 BFGS: 110 15:55:00 -575.552114 0.664542 BFGS: 111 15:55:01 -575.569225 0.609055 BFGS: 112 15:55:01 -575.584370 0.571957 BFGS: 113 15:55:02 -575.600045 0.731057 BFGS: 114 15:55:03 -575.614425 0.505801 BFGS: 115 15:55:03 -575.630848 0.476287 BFGS: 116 15:55:04 -575.647543 0.473896 BFGS: 117 15:55:04 -575.667965 0.453152 BFGS: 118 15:55:05 -575.688591 0.462042 BFGS: 119 15:55:05 -575.713583 0.471422 BFGS: 120 15:55:06 -575.738444 0.461174 BFGS: 121 15:55:06 -575.767219 0.447226 BFGS: 122 15:55:06 -575.795607 0.417795 BFGS: 123 15:55:07 -575.826994 0.382268 BFGS: 124 15:55:07 -575.857760 0.334827 BFGS: 125 15:55:07 -575.890942 0.288367 BFGS: 126 15:55:08 -575.923799 0.276299 BFGS: 127 15:55:08 -575.959958 0.283025 BFGS: 128 15:55:09 -575.998063 0.312540 BFGS: 129 15:55:09 -576.041771 0.398391 BFGS: 130 15:55:09 -576.087923 0.555850 BFGS: 131 15:55:09 -576.129348 0.659467 BFGS: 132 15:55:10 -576.169652 0.619722 BFGS: 133 15:55:10 -576.208524 0.524790 BFGS: 134 15:55:11 -576.231559 0.520260 BFGS: 135 15:55:11 -576.247215 0.466542 BFGS: 136 15:55:11 -576.261508 0.422185 BFGS: 137 15:55:12 -576.274400 0.375457 BFGS: 138 15:55:12 -576.286872 0.322821 BFGS: 139 15:55:12 -576.299813 0.318717 BFGS: 140 15:55:12 -576.311799 0.341533 BFGS: 141 15:55:12 -576.322516 0.351584 BFGS: 142 15:55:13 -576.333296 0.364860 BFGS: 143 15:55:13 -576.343114 0.372804 BFGS: 144 15:55:13 -576.353396 0.386266 BFGS: 145 15:55:13 -576.362531 0.227508 BFGS: 146 15:55:14 -576.372209 0.509135 BFGS: 147 15:55:14 -576.380898 0.314051 BFGS: 148 15:55:14 -576.389958 0.379024 BFGS: 149 15:55:14 -576.399230 0.477425 BFGS: 150 15:55:14 -576.409523 0.579884 BFGS: 151 15:55:15 -576.422565 0.687863 BFGS: 152 15:55:15 -576.435372 0.772457 BFGS: 153 15:55:15 -576.452041 0.768097 BFGS: 154 15:55:15 -576.465684 0.701102 BFGS: 155 15:55:15 -576.475711 0.621229 BFGS: 156 15:55:15 -576.485099 0.527996 BFGS: 157 15:55:16 -576.492852 0.433923 BFGS: 158 15:55:16 -576.501261 0.341815 BFGS: 159 15:55:16 -576.511890 0.289954 BFGS: 160 15:55:16 -576.523973 0.316609 BFGS: 161 15:55:16 -576.539088 0.383778 BFGS: 162 15:55:16 -576.550646 0.313166 BFGS: 163 15:55:17 -576.560533 0.270363 BFGS: 164 15:55:17 -576.569758 0.273908 BFGS: 165 15:55:17 -576.578270 0.281604 BFGS: 166 15:55:17 -576.586319 0.291532 BFGS: 167 15:55:17 -576.593994 0.302429 BFGS: 168 15:55:17 -576.601337 0.313658 BFGS: 169 15:55:18 -576.608463 0.323917 BFGS: 170 15:55:18 -576.615439 0.333556 BFGS: 171 15:55:18 -576.622285 0.341896 BFGS: 172 15:55:18 -576.629047 0.349144 BFGS: 173 15:55:19 -576.635728 0.355007 BFGS: 174 15:55:19 -576.642363 0.359668 BFGS: 175 15:55:19 -576.648941 0.362942 BFGS: 176 15:55:20 -576.655500 0.365105 BFGS: 177 15:55:20 -576.661998 0.365853 BFGS: 178 15:55:21 -576.668513 0.365816 BFGS: 179 15:55:21 -576.674909 0.364009 BFGS: 180 15:55:21 -576.681421 0.362531 BFGS: 181 15:55:22 -576.687609 0.357948 BFGS: 182 15:55:22 -576.694012 0.355080 BFGS: 183 15:55:22 -576.700167 0.349406 BFGS: 184 15:55:22 -576.706387 0.343994 BFGS: 185 15:55:23 -576.712531 0.337127 BFGS: 186 15:55:23 -576.717934 0.324406 BFGS: 187 15:55:23 -576.724017 0.316095 BFGS: 188 15:55:24 -576.730071 0.307837 BFGS: 189 15:55:24 -576.736099 0.298755 BFGS: 190 15:55:24 -576.742100 0.289500 BFGS: 191 15:55:25 -576.748015 0.279110 BFGS: 192 15:55:25 -576.753962 0.268853 BFGS: 193 15:55:25 -576.759806 0.258638 BFGS: 194 15:55:26 -576.765699 0.248106 BFGS: 195 15:55:26 -576.771143 0.238045 BFGS: 196 15:55:26 -576.776970 0.227172 BFGS: 197 15:55:27 -576.782572 0.211790 BFGS: 198 15:55:27 -576.788313 0.204289 BFGS: 199 15:55:27 -576.793885 0.196371 BFGS: 200 15:55:28 -576.799634 0.188968 BFGS: 201 15:55:28 -576.805207 0.181795 BFGS: 202 15:55:28 -576.810871 0.177462 BFGS: 203 15:55:28 -576.816488 0.171823 BFGS: 204 15:55:29 -576.822013 0.169728 BFGS: 205 15:55:29 -576.827692 0.168266 BFGS: 206 15:55:29 -576.833254 0.176189 BFGS: 207 15:55:29 -576.839017 0.186129 BFGS: 208 15:55:30 -576.844639 0.195680 BFGS: 209 15:55:30 -576.850491 0.206075 BFGS: 210 15:55:30 -576.856230 0.216217 BFGS: 211 15:55:31 -576.862205 0.226995 BFGS: 212 15:55:31 -576.868090 0.237596 BFGS: 213 15:55:31 -576.874214 0.248652 BFGS: 214 15:55:31 -576.880278 0.259617 BFGS: 215 15:55:32 -576.886577 0.270862 BFGS: 216 15:55:32 -576.892846 0.282107 BFGS: 217 15:55:32 -576.899351 0.293452 BFGS: 218 15:55:33 -576.905847 0.304946 BFGS: 219 15:55:33 -576.912585 0.316266 BFGS: 220 15:55:33 -576.919320 0.328028 BFGS: 221 15:55:33 -576.926317 0.342404 BFGS: 222 15:55:34 -576.933278 0.359381 BFGS: 223 15:55:34 -576.940546 0.375041 BFGS: 224 15:55:34 -576.947689 0.393329 BFGS: 225 15:55:34 -576.955125 0.408582 BFGS: 226 15:55:34 -576.962547 0.426714 BFGS: 227 15:55:34 -576.970140 0.442683 BFGS: 228 15:55:35 -576.977881 0.459951 BFGS: 229 15:55:35 -576.985716 0.476177 BFGS: 230 15:55:35 -576.993747 0.492739 BFGS: 231 15:55:35 -577.001839 0.508903 BFGS: 232 15:55:35 -577.010124 0.524598 BFGS: 233 15:55:35 -577.018471 0.540729 BFGS: 234 15:55:36 -577.026973 0.555252 BFGS: 235 15:55:36 -577.035553 0.571464 BFGS: 236 15:55:36 -577.044224 0.584329 BFGS: 237 15:55:36 -577.053022 0.600689 BFGS: 238 15:55:36 -577.061808 0.611673 BFGS: 239 15:55:36 -577.070799 0.628135 BFGS: 240 15:55:36 -577.079653 0.637128 BFGS: 241 15:55:37 -577.088778 0.653366 BFGS: 242 15:55:37 -577.101263 0.661007 BFGS: 243 15:55:37 -577.106816 0.689344 BFGS: 244 15:55:37 -577.119455 0.697257 BFGS: 245 15:55:37 -577.124919 0.711127 BFGS: 246 15:55:37 -577.137468 0.722395 BFGS: 247 15:55:37 -577.146588 0.731251 BFGS: 248 15:55:37 -577.155403 0.745033 BFGS: 249 15:55:37 -577.164742 0.752121 BFGS: 250 15:55:37 -577.173356 0.760148 BFGS: 251 15:55:38 -577.182661 0.768186 BFGS: 252 15:55:38 -577.191291 0.772349 BFGS: 253 15:55:38 -577.200430 0.779550 BFGS: 254 15:55:38 -577.209089 0.781799 BFGS: 255 15:55:38 -577.218059 0.787337 BFGS: 256 15:55:38 -577.226697 0.788451 BFGS: 257 15:55:38 -577.235495 0.792221 BFGS: 258 15:55:38 -577.244061 0.792474 BFGS: 259 15:55:38 -577.252675 0.794539 BFGS: 260 15:55:38 -577.261119 0.793926 BFGS: 261 15:55:39 -577.269532 0.794586 BFGS: 262 15:55:39 -577.277828 0.793415 BFGS: 263 15:55:39 -577.286027 0.792868 BFGS: 264 15:55:39 -577.294147 0.791131 BFGS: 265 15:55:39 -577.302119 0.789496 BFGS: 266 15:55:39 -577.310042 0.787268 BFGS: 267 15:55:40 -577.317781 0.784751 BFGS: 268 15:55:40 -577.325493 0.782108 BFGS: 269 15:55:40 -577.332998 0.778881 BFGS: 270 15:55:40 -577.340493 0.775880 BFGS: 271 15:55:40 -577.347775 0.772124 BFGS: 272 15:55:41 -577.355139 0.770427 BFGS: 273 15:55:41 -577.362206 0.765501 BFGS: 274 15:55:41 -577.368038 1.189145 BFGS: 275 15:55:41 -577.374913 1.135648 BFGS: 276 15:55:41 -577.381824 1.107640 BFGS: 277 15:55:41 -577.389059 1.080891 BFGS: 278 15:55:41 -577.395932 1.066959 BFGS: 279 15:55:41 -577.402716 1.076343 BFGS: 280 15:55:41 -577.409471 1.063474 BFGS: 281 15:55:42 -577.416243 1.049040 BFGS: 282 15:55:42 -577.422775 1.037422 BFGS: 283 15:55:42 -577.429247 1.024759 BFGS: 284 15:55:42 -577.435542 1.013262 BFGS: 285 15:55:42 -577.441763 1.001000 BFGS: 286 15:55:42 -577.448798 0.989316 BFGS: 287 15:55:42 -577.455205 0.975645 BFGS: 288 15:55:42 -577.461541 0.969920 BFGS: 289 15:55:42 -577.467516 0.957971 BFGS: 290 15:55:43 -577.473515 0.947084 BFGS: 291 15:55:43 -577.478725 0.957375 BFGS: 292 15:55:43 -577.484603 0.943556 BFGS: 293 15:55:43 -577.490195 0.929181 BFGS: 294 15:55:43 -577.495910 0.915857 BFGS: 295 15:55:43 -577.501364 0.901679 BFGS: 296 15:55:44 -577.506936 0.888475 BFGS: 297 15:55:44 -577.512293 0.874468 BFGS: 298 15:55:44 -577.517745 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0.049157 BFGS: 999 15:57:32 -578.324127 0.054947 BFGS: 1000 15:57:32 -578.324220 0.073765 BFGS: 1001 15:57:32 -578.324602 0.077355 BFGS: 1002 15:57:32 -578.324770 0.086289 BFGS: 1003 15:57:32 -578.324984 0.092667 BFGS: 1004 15:57:32 -578.325425 0.095695 BFGS: 1005 15:57:32 -578.325550 0.097364 BFGS: 1006 15:57:32 -578.325702 0.095132 BFGS: 1007 15:57:32 -578.326072 0.088086 BFGS: 1008 15:57:32 -578.326244 0.085143 BFGS: 1009 15:57:33 -578.326624 0.080743 BFGS: 1010 15:57:33 -578.326773 0.080898 BFGS: 1011 15:57:33 -578.327026 0.083588 BFGS: 1012 15:57:33 -578.327325 0.087779 BFGS: 1013 15:57:33 -578.327494 0.092017 BFGS: 1014 15:57:33 -578.327836 0.099730 BFGS: 1015 15:57:33 -578.327912 0.103614 BFGS: 1016 15:57:33 -578.328096 0.108364 BFGS: 1017 15:57:33 -578.328418 0.113871 BFGS: 1018 15:57:33 -578.328589 0.117379 BFGS: 1019 15:57:33 -578.329031 0.120869 BFGS: 1020 15:57:33 -578.329231 0.122361 BFGS: 1021 15:57:34 -578.329753 0.121992 BFGS: 1022 15:57:34 -578.330133 0.122436 BFGS: 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-578.341127 0.157339 BFGS: 1048 15:57:36 -578.341699 0.158244 BFGS: 1049 15:57:36 -578.342397 0.158854 BFGS: 1050 15:57:36 -578.343071 0.159838 BFGS: 1051 15:57:36 -578.343892 0.161201 BFGS: 1052 15:57:36 -578.344787 0.162339 BFGS: 1053 15:57:36 -578.345752 0.163574 BFGS: 1054 15:57:36 -578.346827 0.164864 BFGS: 1055 15:57:37 -578.347982 0.166016 BFGS: 1056 15:57:37 -578.349145 0.167082 BFGS: 1057 15:57:37 -578.350234 0.167752 BFGS: 1058 15:57:37 -578.351257 0.168376 BFGS: 1059 15:57:37 -578.352251 0.168626 BFGS: 1060 15:57:37 -578.353244 0.169237 BFGS: 1061 15:57:37 -578.354309 0.171336 BFGS: 1062 15:57:37 -578.355496 0.178503 BFGS: 1063 15:57:37 -578.356818 0.192323 BFGS: 1064 15:57:37 -578.358646 0.266877 BFGS: 1065 15:57:37 -578.362457 0.252743 BFGS: 1066 15:57:38 -578.365486 0.285833 BFGS: 1067 15:57:38 -578.368296 0.298401 BFGS: 1068 15:57:38 -578.370799 0.309988 BFGS: 1069 15:57:38 -578.373276 0.313883 BFGS: 1070 15:57:38 -578.375439 0.322161 BFGS: 1071 15:57:38 -578.377823 0.320975 BFGS: 1072 15:57:38 -578.379596 0.326738 BFGS: 1073 15:57:38 -578.381597 0.325589 BFGS: 1074 15:57:38 -578.383270 0.327727 BFGS: 1075 15:57:38 -578.384996 0.326972 BFGS: 1076 15:57:38 -578.386578 0.327485 BFGS: 1077 15:57:38 -578.388175 0.326603 BFGS: 1078 15:57:39 -578.389689 0.326440 BFGS: 1079 15:57:39 -578.391216 0.325368 BFGS: 1080 15:57:39 -578.392684 0.324894 BFGS: 1081 15:57:39 -578.394169 0.323646 BFGS: 1082 15:57:39 -578.395052 0.323040 BFGS: 1083 15:57:39 -578.396563 0.320357 BFGS: 1084 15:57:39 -578.397926 0.320664 BFGS: 1085 15:57:39 -578.399399 0.318341 BFGS: 1086 15:57:39 -578.400766 0.318375 BFGS: 1087 15:57:39 -578.402212 0.316317 BFGS: 1088 15:57:39 -578.403584 0.315995 BFGS: 1089 15:57:39 -578.405011 0.314188 BFGS: 1090 15:57:40 -578.406385 0.313599 BFGS: 1091 15:57:40 -578.407800 0.311956 BFGS: 1092 15:57:40 -578.409175 0.311184 BFGS: 1093 15:57:40 -578.410584 0.309659 BFGS: 1094 15:57:40 -578.411956 0.308727 BFGS: 1095 15:57:40 -578.413363 0.307353 BFGS: 1096 15:57:40 -578.414734 0.306184 BFGS: 1097 15:57:40 -578.416139 0.305119 BFGS: 1098 15:57:40 -578.417513 0.303526 BFGS: 1099 15:57:40 -578.418909 0.302961 BFGS: 1100 15:57:40 -578.420296 0.300926 BFGS: 1101 15:57:40 -578.421677 0.300645 BFGS: 1102 15:57:41 -578.423078 0.298446 BFGS: 1103 15:57:41 -578.424447 0.298232 BFGS: 1104 15:57:41 -578.425859 0.295956 BFGS: 1105 15:57:41 -578.427220 0.295813 BFGS: 1106 15:57:41 -578.428641 0.293450 BFGS: 1107 15:57:41 -578.429996 0.293363 BFGS: 1108 15:57:41 -578.431423 0.290986 BFGS: 1109 15:57:41 -578.432777 0.290845 BFGS: 1110 15:57:41 -578.434203 0.288594 BFGS: 1111 15:57:41 -578.435562 0.288253 BFGS: 1112 15:57:41 -578.436982 0.286272 BFGS: 1113 15:57:41 -578.438353 0.285591 BFGS: 1114 15:57:42 -578.439762 0.283989 BFGS: 1115 15:57:42 -578.441149 0.282882 BFGS: 1116 15:57:42 -578.442546 0.281668 BFGS: 1117 15:57:42 -578.443949 0.280173 BFGS: 1118 15:57:42 -578.445337 0.279245 BFGS: 1119 15:57:42 -578.446752 0.277479 BFGS: 1120 15:57:42 -578.448063 0.277105 BFGS: 1121 15:57:42 -578.449430 0.275347 BFGS: 1122 15:57:42 -578.450775 0.274923 BFGS: 1123 15:57:42 -578.452279 0.273990 BFGS: 1124 15:57:42 -578.453721 0.272024 BFGS: 1125 15:57:43 -578.455160 0.271598 BFGS: 1126 15:57:43 -578.456593 0.269147 BFGS: 1127 15:57:43 -578.458006 0.269009 BFGS: 1128 15:57:43 -578.459439 0.266415 BFGS: 1129 15:57:43 -578.460842 0.266295 BFGS: 1130 15:57:43 -578.462278 0.263763 BFGS: 1131 15:57:43 -578.463681 0.263513 BFGS: 1132 15:57:43 -578.465120 0.261118 BFGS: 1133 15:57:43 -578.466527 0.260697 BFGS: 1134 15:57:43 -578.467972 0.258446 BFGS: 1135 15:57:44 -578.469384 0.257853 BFGS: 1136 15:57:44 -578.470835 0.255749 BFGS: 1137 15:57:44 -578.472256 0.254947 BFGS: 1138 15:57:44 -578.473712 0.253064 BFGS: 1139 15:57:44 -578.475146 0.251946 BFGS: 1140 15:57:44 -578.476603 0.250379 BFGS: 1141 15:57:44 -578.478054 0.248878 BFGS: 1142 15:57:44 -578.479512 0.247603 BFGS: 1143 15:57:44 -578.480980 0.245791 BFGS: 1144 15:57:44 -578.482443 0.244706 BFGS: 1145 15:57:45 -578.483927 0.242669 BFGS: 1146 15:57:45 -578.485397 0.241725 BFGS: 1147 15:57:45 -578.486899 0.239325 BFGS: 1148 15:57:45 -578.488418 0.238648 BFGS: 1149 15:57:45 -578.489949 0.236751 BFGS: 1150 15:57:45 -578.491494 0.235765 BFGS: 1151 15:57:45 -578.493042 0.234125 BFGS: 1152 15:57:45 -578.494608 0.232913 BFGS: 1153 15:57:45 -578.496177 0.231338 BFGS: 1154 15:57:45 -578.497763 0.229986 BFGS: 1155 15:57:46 -578.499352 0.228411 BFGS: 1156 15:57:46 -578.500956 0.226963 BFGS: 1157 15:57:46 -578.502566 0.225354 BFGS: 1158 15:57:46 -578.504187 0.223843 BFGS: 1159 15:57:46 -578.505819 0.222164 BFGS: 1160 15:57:46 -578.507456 0.220638 BFGS: 1161 15:57:46 -578.509111 0.218828 BFGS: 1162 15:57:46 -578.510764 0.217371 BFGS: 1163 15:57:46 -578.512445 0.215314 BFGS: 1164 15:57:46 -578.514110 0.214088 BFGS: 1165 15:57:46 -578.515818 0.213815 BFGS: 1166 15:57:47 -578.517499 0.213474 BFGS: 1167 15:57:47 -578.519220 0.213821 BFGS: 1168 15:57:47 -578.520940 0.213788 BFGS: 1169 15:57:47 -578.522651 0.213609 BFGS: 1170 15:57:47 -578.524427 0.214158 BFGS: 1171 15:57:47 -578.526123 0.213305 BFGS: 1172 15:57:47 -578.527946 0.214456 BFGS: 1173 15:57:47 -578.529663 0.213237 BFGS: 1174 15:57:47 -578.531466 0.214035 BFGS: 1175 15:57:47 -578.533256 0.213274 BFGS: 1176 15:57:48 -578.535044 0.213623 BFGS: 1177 15:57:48 -578.536890 0.213046 BFGS: 1178 15:57:48 -578.538686 0.213334 BFGS: 1179 15:57:48 -578.540573 0.212671 BFGS: 1180 15:57:48 -578.542389 0.213058 BFGS: 1181 15:57:48 -578.544307 0.212229 BFGS: 1182 15:57:48 -578.546152 0.212744 BFGS: 1183 15:57:48 -578.548094 0.211760 BFGS: 1184 15:57:48 -578.549973 0.212376 BFGS: 1185 15:57:48 -578.551935 0.211276 BFGS: 1186 15:57:49 -578.553852 0.211963 BFGS: 1187 15:57:49 -578.555832 0.210773 BFGS: 1188 15:57:49 -578.557790 0.211512 BFGS: 1189 15:57:49 -578.559786 0.210249 BFGS: 1190 15:57:49 -578.561790 0.211023 BFGS: 1191 15:57:49 -578.563797 0.209720 BFGS: 1192 15:57:49 -578.565853 0.210457 BFGS: 1193 15:57:49 -578.567866 0.209249 BFGS: 1194 15:57:49 -578.569976 0.209680 BFGS: 1195 15:57:50 -578.571999 0.208916 BFGS: 1196 15:57:50 -578.574095 0.208607 BFGS: 1197 15:57:50 -578.576126 0.208562 BFGS: 1198 15:57:50 -578.578193 0.207545 BFGS: 1199 15:57:50 -578.580170 0.207937 BFGS: 1200 15:57:50 -578.582206 0.206864 BFGS: 1201 15:57:50 -578.584135 0.206882 BFGS: 1202 15:57:50 -578.586631 0.176583 BFGS: 1203 15:57:50 -578.588505 0.177134 BFGS: 1204 15:57:50 -578.590463 0.176379 BFGS: 1205 15:57:50 -578.592312 0.175853 BFGS: 1206 15:57:51 -578.594231 0.176165 BFGS: 1207 15:57:51 -578.596048 0.175173 BFGS: 1208 15:57:51 -578.597926 0.175674 BFGS: 1209 15:57:51 -578.599715 0.174824 BFGS: 1210 15:57:51 -578.601549 0.175055 BFGS: 1211 15:57:51 -578.602017 0.180530 BFGS: 1212 15:57:51 -578.605054 0.166873 BFGS: 1213 15:57:51 -578.606813 0.167129 BFGS: 1214 15:57:51 -578.608533 0.166502 BFGS: 1215 15:57:51 -578.610256 0.167131 BFGS: 1216 15:57:52 -578.611950 0.166883 BFGS: 1217 15:57:52 -578.613649 0.167764 BFGS: 1218 15:57:52 -578.614020 0.173038 BFGS: 1219 15:57:52 -578.616962 0.164616 BFGS: 1220 15:57:52 -578.618622 0.165469 BFGS: 1221 15:57:52 -578.618960 0.172069 BFGS: 1222 15:57:52 -578.621871 0.164179 BFGS: 1223 15:57:52 -578.622222 0.171913 BFGS: 1224 15:57:52 -578.623791 0.169794 BFGS: 1225 15:57:52 -578.625493 0.169952 BFGS: 1226 15:57:52 -578.626940 0.169250 BFGS: 1227 15:57:53 -578.630039 0.164594 BFGS: 1228 15:57:53 -578.630115 0.173146 BFGS: 1229 15:57:53 -578.631824 0.175791 BFGS: 1230 15:57:53 -578.633426 0.180299 BFGS: 1231 15:57:53 -578.635223 0.189069 BFGS: 1232 15:57:53 -578.636790 0.199368 BFGS: 1233 15:57:53 -578.637934 0.211486 BFGS: 1234 15:57:53 -578.638757 0.217283 BFGS: 1235 15:57:53 -578.639404 0.224615 BFGS: 1236 15:57:53 -578.640285 0.230560 BFGS: 1237 15:57:53 -578.640943 0.233002 BFGS: 1238 15:57:53 -578.641704 0.235610 BFGS: 1239 15:57:54 -578.642370 0.235996 BFGS: 1240 15:57:54 -578.644235 0.230101 BFGS: 1241 15:57:54 -578.644814 0.231955 BFGS: 1242 15:57:54 -578.645371 0.233981 BFGS: 1243 15:57:54 -578.645906 0.234748 BFGS: 1244 15:57:54 -578.646425 0.235983 BFGS: 1245 15:57:54 -578.646929 0.236432 BFGS: 1246 15:57:54 -578.647418 0.237226 BFGS: 1247 15:57:54 -578.647896 0.237600 BFGS: 1248 15:57:54 -578.648360 0.238180 BFGS: 1249 15:57:55 -578.648320 0.266574 BFGS: 1250 15:57:55 -578.648758 0.266911 BFGS: 1251 15:57:55 -578.649188 0.267861 BFGS: 1252 15:57:55 -578.649601 0.268157 BFGS: 1253 15:57:55 -578.650001 0.268911 BFGS: 1254 15:57:55 -578.650383 0.269516 BFGS: 1255 15:57:55 -578.650750 0.270454 BFGS: 1256 15:57:55 -578.651097 0.271383 BFGS: 1257 15:57:55 -578.651425 0.272630 BFGS: 1258 15:57:55 -578.651731 0.273945 BFGS: 1259 15:57:56 -578.652016 0.275599 BFGS: 1260 15:57:56 -578.652277 0.277388 BFGS: 1261 15:57:56 -578.652516 0.279557 BFGS: 1262 15:57:56 -578.652732 0.281930 BFGS: 1263 15:57:56 -578.652927 0.284749 BFGS: 1264 15:57:56 -578.653102 0.287855 BFGS: 1265 15:57:56 -578.653262 0.291545 BFGS: 1266 15:57:56 -578.653412 0.295703 BFGS: 1267 15:57:56 -578.652271 0.307584 BFGS: 1268 15:57:56 -578.653607 0.299910 BFGS: 1269 15:57:56 -578.653700 0.299791 BFGS: 1270 15:57:56 -578.653685 0.298955 BFGS: 1271 15:57:57 -578.653660 0.296838 BFGS: 1272 15:57:57 -578.653659 0.296597 BFGS: 1273 15:57:57 -578.653662 0.295540 BFGS: 1274 15:57:57 -578.653676 0.294105 BFGS: 1275 15:57:57 -578.652405 0.299426 BFGS: 1276 15:57:57 -578.653709 0.290770 BFGS: 1277 15:57:57 -578.653820 0.280631 BFGS: 1278 15:57:57 -578.653905 0.278436 BFGS: 1279 15:57:57 -578.654054 0.273348 BFGS: 1280 15:57:57 -578.654115 0.270308 BFGS: 1281 15:57:57 -578.654233 0.259315 BFGS: 1282 15:57:57 -578.654395 0.245476 BFGS: 1283 15:57:57 -578.655145 0.191632 BFGS: 1284 15:57:57 -578.655380 0.184985 BFGS: 1285 15:57:58 -578.655635 0.177528 BFGS: 1286 15:57:58 -578.655893 0.170668 BFGS: 1287 15:57:58 -578.656154 0.163718 BFGS: 1288 15:57:58 -578.656431 0.156009 BFGS: 1289 15:57:58 -578.656727 0.147517 BFGS: 1290 15:57:58 -578.657047 0.137862 BFGS: 1291 15:57:58 -578.657393 0.126781 BFGS: 1292 15:57:58 -578.657883 0.087661 BFGS: 1293 15:57:58 -578.658302 0.080090 BFGS: 1294 15:57:58 -578.657448 0.048336 BFGS: 1295 15:57:58 -578.657256 0.405792 BFGS: 1296 15:57:58 -578.657776 0.395433 BFGS: 1297 15:57:58 -578.658283 0.089187 BFGS: 1298 15:57:58 -578.658456 0.074746 BFGS: 1299 15:57:59 -578.658611 0.057712 BFGS: 1300 15:57:59 -578.658675 0.022994 BFGS: 1301 15:57:59 -578.658620 0.401424 BFGS: 1302 15:57:59 -578.658711 0.019591 BFGS: 1303 15:57:59 -578.658710 0.020659 BFGS: 1304 15:57:59 -578.658706 0.018600 BFGS: 1305 15:57:59 -578.658690 0.024678 BFGS: 1306 15:57:59 -578.658690 0.390679 BFGS: 1307 15:57:59 -578.658656 0.017866 BFGS: 1308 15:57:59 -578.658695 0.006674 BFGS: 1309 15:57:59 -578.658707 0.006147 BFGS: 1310 15:57:59 -578.658724 0.004557 BFGS: 1311 15:58:00 -578.658733 0.005777 BFGS: 1312 15:58:00 -578.658735 0.009446 BFGS: 1313 15:58:00 -578.658737 0.010239 BFGS: 1314 15:58:00 -578.658739 0.009749 BFGS: 1315 15:58:00 -578.658742 0.008187 BFGS: 1316 15:58:00 -578.658743 0.006958 BFGS: 1317 15:58:00 -578.658743 0.006146 BFGS: 1318 15:58:00 -578.658743 0.005437 BFGS: 1319 15:58:00 -578.658743 0.004834 BFGS: 1320 15:58:00 -578.658743 0.004324 BFGS: 1321 15:58:00 -578.658743 0.003602 BFGS: 1322 15:58:01 -578.658743 0.002285 BFGS: 1323 15:58:01 -578.658743 0.000737 BFGS: 1324 15:58:01 -578.658743 0.000024 BFGS: 1325 15:58:01 -578.658743 0.000023 BFGS: 1326 15:58:01 -578.658743 0.000019 BFGS: 1327 15:58:01 -578.658743 0.000023 BFGS: 1328 15:58:01 -578.658743 0.000010 BFGS: 1329 15:58:01 -578.658743 0.000001 BFGS: 1330 15:58:01 -578.658743 0.000002 BFGS: 1331 15:58:02 -578.658743 0.000002 BFGS: 1332 15:58:02 -578.658743 0.000000 BFGS: 1333 15:58:02 -578.658743 0.000001 BFGS: 1334 15:58:02 -578.658743 0.000001 BFGS: 1335 15:58:02 -578.658743 0.000001 BFGS: 1336 15:58:02 -578.658743 0.000000 BFGS: 1337 15:58:02 -578.658743 0.000000 BFGS: 1338 15:58:02 -578.658743 0.000000 BFGS: 1339 15:58:02 -578.658743 0.000000 BFGS: 1340 15:58:02 -578.658743 0.000000 BFGS: 1341 15:58:02 -578.658743 0.000000 BFGS: 1342 15:58:03 -578.658743 0.000000 Minimization converged after 1342 steps. Maximum force component: 7.327798230607357e-09 eV/Angstrom Maximum stress component: 7.345114857281516e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0. 0.38179918] [0.5 0.5 0.38179918] [0. 0.5 0.88179918] [0.5 0. 0.88179918] [0.17287885 0.39516382 0.79637942] [0.82712115 0.60483618 0.79637942] [0.67287885 0.10483618 0.79637942] [0.32712115 0.89516382 0.79637942] [0.17287885 0.89516382 0.29637942] [0.82712115 0.10483618 0.29637942] [0.67287885 0.60483618 0.29637942] [0.32712115 0.39516382 0.29637942] [0.19843963 0.53751934 0.98793396] [0.80156037 0.46248066 0.98793396] [0.69843963 0.96248066 0.98793396] [0.30156037 0.03751934 0.98793396] [0.19843963 0.03751934 0.48793396] [0.80156037 0.96248066 0.48793396] [0.69843963 0.46248066 0.48793396] [0.30156037 0.53751934 0.48793396] [0.30120865 0.31225014 0.7311336 ] [0.69879135 0.68774986 0.7311336 ] [0.80120865 0.18774986 0.7311336 ] [0.19879135 0.81225014 0.7311336 ] [0.30120865 0.81225014 0.2311336 ] [0.69879135 0.18774986 0.2311336 ] [0.80120865 0.68774986 0.2311336 ] [0.19879135 0.31225014 0.2311336 ] [0.2440579 0.64536742 0.12822899] [0.7559421 0.35463258 0.12822899] [0.7440579 0.85463258 0.12822899] [0.2559421 0.14536742 0.12822899] [0.2440579 0.14536742 0.62822899] [0.7559421 0.85463258 0.62822899] [0.7440579 0.35463258 0.62822899] [0.2559421 0.64536742 0.62822899] [0.97895059 0.75163674 0.76182232] [0.02104941 0.24836326 0.76182232] [0.47895059 0.74836326 0.76182232] [0.52104941 0.25163674 0.76182232] [0.97895059 0.25163674 0.26182232] [0.02104941 0.74836326 0.26182232] [0.47895059 0.24836326 0.26182232] [0.52104941 0.75163674 0.26182232] [0.98947376 0.35289987 0.16629183] [0.01052624 0.64710013 0.16629183] [0.48947376 0.14710013 0.16629183] [0.51052624 0.85289987 0.16629183] [0.98947376 0.85289987 0.66629183] [0.01052624 0.14710013 0.66629183] [0.48947376 0.64710013 0.66629183] [0.51052624 0.35289987 0.66629183] [0.51594186 0.55532601 0.91322127] [0.48405814 0.44467399 0.91322127] [0.01594186 0.94467399 0.91322127] [0.98405814 0.05532601 0.91322127] [0.51594186 0.05532601 0.41322127] [0.48405814 0.94467399 0.41322127] [0.01594186 0.44467399 0.41322127] [0.98405814 0.55532601 0.41322127] [0.43974381 0.51462192 0.02862941] [0.56025619 0.48537808 0.02862941] [0.93974381 0.98537808 0.02862941] [0.06025619 0.01462192 0.02862941] [0.43974381 0.01462192 0.52862941] [0.56025619 0.98537808 0.52862941] [0.93974381 0.48537808 0.52862941] [0.06025619 0.51462192 0.52862941] [0. 0. 0.97092718] [0.5 0.5 0.97092718] [0. 0.5 0.47092718] [0.5 0. 0.47092718] [0.05855376 0.41611332 0.78332688] [0.94144624 0.58388668 0.78332688] [0.55855376 0.08388668 0.78332688] [0.44144624 0.91611332 0.78332688] [0.05855376 0.91611332 0.28332688] [0.94144624 0.08388668 0.28332688] [0.55855376 0.58388668 0.28332688] [0.44144624 0.41611332 0.28332688] [0.08721693 0.55927682 0.98897487] [0.91278307 0.44072318 0.98897487] [0.58721693 0.94072318 0.98897487] [0.41278307 0.05927682 0.98897487] [0.08721693 0.05927682 0.48897487] [0.91278307 0.94072318 0.48897487] [0.58721693 0.44072318 0.48897487] [0.41278307 0.55927682 0.48897487] [0.24497448 0.44968352 0.88849602] [0.75502552 0.55031648 0.88849602] [0.74497448 0.05031648 0.88849602] [0.25502552 0.94968352 0.88849602] [0.24497448 0.94968352 0.38849602] [0.75502552 0.05031648 0.38849602] [0.74497448 0.55031648 0.38849602] [0.25502552 0.44968352 0.38849602] [0.22153201 0.30524385 0.70297081] [0.77846799 0.69475615 0.70297081] [0.72153201 0.19475615 0.70297081] [0.27846799 0.80524385 0.70297081] [0.22153201 0.80524385 0.20297081] [0.77846799 0.19475615 0.20297081] [0.72153201 0.69475615 0.20297081] [0.27846799 0.30524385 0.20297081] [0.28708995 0.59156887 0.07540046] [0.71291005 0.40843113 0.07540046] [0.78708995 0.90843113 0.07540046] [0.21291005 0.09156887 0.07540046] [0.28708995 0.09156887 0.57540046] [0.71291005 0.90843113 0.57540046] [0.78708995 0.40843113 0.57540046] [0.21291005 0.59156887 0.57540046] [0.01497882 0.3207829 0.25977698] [0.98502118 0.6792171 0.25977698] [0.51497882 0.1792171 0.25977698] [0.48502118 0.8207829 0.25977698] [0.01497882 0.8207829 0.75977698] [0.98502118 0.1792171 0.75977698] [0.51497882 0.6792171 0.75977698] [0.48502118 0.3207829 0.75977698]] cellpar = Cell([12.281223629306036, 13.377030607373769, 9.378166509148794]) forces = [[ 0.00000000e+00 0.00000000e+00 -8.00851526e-10] [ 0.00000000e+00 0.00000000e+00 -8.00851526e-10] [ 0.00000000e+00 0.00000000e+00 -8.00851526e-10] [ 0.00000000e+00 0.00000000e+00 -8.00851526e-10] [ 8.52400488e-10 1.31103751e-09 1.76700948e-09] [-8.52400488e-10 -1.31103751e-09 1.76700948e-09] [ 8.52400488e-10 -1.31103751e-09 1.76700948e-09] [-8.52400488e-10 1.31103751e-09 1.76700948e-09] [ 8.52400488e-10 1.31103751e-09 1.76700948e-09] [-8.52400488e-10 -1.31103751e-09 1.76700948e-09] [ 8.52400488e-10 -1.31103751e-09 1.76700948e-09] [-8.52400488e-10 1.31103751e-09 1.76700948e-09] [-3.16996310e-10 -2.32960114e-09 -2.76967375e-09] [ 3.16996310e-10 2.32960114e-09 -2.76967375e-09] [-3.16996310e-10 2.32960114e-09 -2.76967375e-09] [ 3.16996310e-10 -2.32960114e-09 -2.76967375e-09] [-3.16996310e-10 -2.32960114e-09 -2.76967375e-09] [ 3.16996310e-10 2.32960114e-09 -2.76967375e-09] [-3.16996310e-10 2.32960114e-09 -2.76967375e-09] [ 3.16996310e-10 -2.32960114e-09 -2.76967375e-09] [-4.36102024e-10 -2.15630380e-10 -2.14278239e-10] [ 4.36102024e-10 2.15630380e-10 -2.14278239e-10] [-4.36102024e-10 2.15630380e-10 -2.14278239e-10] [ 4.36102024e-10 -2.15630380e-10 -2.14278239e-10] [-4.36102024e-10 -2.15630380e-10 -2.14278239e-10] [ 4.36102024e-10 2.15630380e-10 -2.14278239e-10] [-4.36102024e-10 2.15630380e-10 -2.14278239e-10] [ 4.36102024e-10 -2.15630380e-10 -2.14278239e-10] [ 2.89396730e-11 1.99432475e-09 2.85250645e-09] [-2.89396730e-11 -1.99432475e-09 2.85250645e-09] [ 2.89396730e-11 -1.99432475e-09 2.85250645e-09] [-2.89396730e-11 1.99432475e-09 2.85250645e-09] [ 2.89396730e-11 1.99432475e-09 2.85250645e-09] [-2.89396730e-11 -1.99432475e-09 2.85250645e-09] [ 2.89396730e-11 -1.99432475e-09 2.85250645e-09] [-2.89396730e-11 1.99432475e-09 2.85250645e-09] [-1.28527892e-09 -3.43313242e-09 4.35950287e-10] [ 1.28527892e-09 3.43313242e-09 4.35950287e-10] [-1.28527892e-09 3.43313242e-09 4.35950287e-10] [ 1.28527892e-09 -3.43313242e-09 4.35950287e-10] [-1.28527892e-09 -3.43313242e-09 4.35950287e-10] [ 1.28527892e-09 3.43313242e-09 4.35950287e-10] [-1.28527892e-09 3.43313242e-09 4.35950287e-10] [ 1.28527892e-09 -3.43313242e-09 4.35950287e-10] [-3.00495322e-10 9.62742447e-10 -1.55481716e-09] [ 3.00495322e-10 -9.62742447e-10 -1.55481716e-09] [-3.00495322e-10 -9.62742447e-10 -1.55481716e-09] [ 3.00495322e-10 9.62742447e-10 -1.55481716e-09] [-3.00495322e-10 9.62742447e-10 -1.55481716e-09] [ 3.00495322e-10 -9.62742447e-10 -1.55481716e-09] [-3.00495322e-10 -9.62742447e-10 -1.55481716e-09] [ 3.00495322e-10 9.62742447e-10 -1.55481716e-09] [ 1.16982785e-09 -5.20378858e-12 2.29888577e-09] [-1.16982785e-09 5.20378858e-12 2.29888577e-09] [ 1.16982785e-09 5.20378858e-12 2.29888577e-09] [-1.16982785e-09 -5.20378858e-12 2.29888577e-09] [ 1.16982785e-09 -5.20378858e-12 2.29888577e-09] [-1.16982785e-09 5.20378858e-12 2.29888577e-09] [ 1.16982785e-09 5.20378858e-12 2.29888577e-09] [-1.16982785e-09 -5.20378858e-12 2.29888577e-09] [-1.36633506e-09 -6.64823576e-10 1.07711641e-09] [ 1.36633506e-09 6.64823576e-10 1.07711641e-09] [-1.36633506e-09 6.64823576e-10 1.07711641e-09] [ 1.36633506e-09 -6.64823576e-10 1.07711641e-09] [-1.36633506e-09 -6.64823576e-10 1.07711641e-09] [ 1.36633506e-09 6.64823576e-10 1.07711641e-09] [-1.36633506e-09 6.64823576e-10 1.07711641e-09] [ 1.36633506e-09 -6.64823576e-10 1.07711641e-09] [ 0.00000000e+00 0.00000000e+00 -7.32779823e-09] [ 0.00000000e+00 0.00000000e+00 -7.32779823e-09] [ 0.00000000e+00 0.00000000e+00 -7.32779823e-09] [ 0.00000000e+00 0.00000000e+00 -7.32779823e-09] [ 1.80667345e-09 4.71383665e-10 8.60353304e-10] [-1.80667345e-09 -4.71383665e-10 8.60353304e-10] [ 1.80667345e-09 -4.71383665e-10 8.60353304e-10] [-1.80667345e-09 4.71383665e-10 8.60353304e-10] [ 1.80667345e-09 4.71383665e-10 8.60353304e-10] [-1.80667345e-09 -4.71383665e-10 8.60353304e-10] [ 1.80667345e-09 -4.71383665e-10 8.60353304e-10] [-1.80667345e-09 4.71383665e-10 8.60353304e-10] [ 1.32567218e-09 -3.37977662e-09 -1.11937830e-09] [-1.32567218e-09 3.37977662e-09 -1.11937830e-09] [ 1.32567218e-09 3.37977662e-09 -1.11937830e-09] [-1.32567218e-09 -3.37977662e-09 -1.11937830e-09] [ 1.32567218e-09 -3.37977662e-09 -1.11937830e-09] [-1.32567218e-09 3.37977662e-09 -1.11937830e-09] [ 1.32567218e-09 3.37977662e-09 -1.11937830e-09] [-1.32567218e-09 -3.37977662e-09 -1.11937830e-09] [-3.91668015e-09 2.13649505e-09 1.93275534e-09] [ 3.91668015e-09 -2.13649505e-09 1.93275534e-09] [-3.91668015e-09 -2.13649505e-09 1.93275534e-09] [ 3.91668015e-09 2.13649505e-09 1.93275534e-09] [-3.91668015e-09 2.13649505e-09 1.93275534e-09] [ 3.91668015e-09 -2.13649505e-09 1.93275534e-09] [-3.91668015e-09 -2.13649505e-09 1.93275534e-09] [ 3.91668015e-09 2.13649505e-09 1.93275534e-09] [-5.83190884e-10 1.05830640e-09 1.02583242e-09] [ 5.83190884e-10 -1.05830640e-09 1.02583242e-09] [-5.83190884e-10 -1.05830640e-09 1.02583242e-09] [ 5.83190884e-10 1.05830640e-09 1.02583242e-09] [-5.83190884e-10 1.05830640e-09 1.02583242e-09] [ 5.83190884e-10 -1.05830640e-09 1.02583242e-09] [-5.83190884e-10 -1.05830640e-09 1.02583242e-09] [ 5.83190884e-10 1.05830640e-09 1.02583242e-09] [-1.99821987e-09 -2.08727576e-09 -3.89353706e-09] [ 1.99821987e-09 2.08727576e-09 -3.89353706e-09] [-1.99821987e-09 2.08727576e-09 -3.89353706e-09] [ 1.99821987e-09 -2.08727576e-09 -3.89353706e-09] [-1.99821987e-09 -2.08727576e-09 -3.89353706e-09] [ 1.99821987e-09 2.08727576e-09 -3.89353706e-09] [-1.99821987e-09 2.08727576e-09 -3.89353706e-09] [ 1.99821987e-09 -2.08727576e-09 -3.89353706e-09] [ 1.54655699e-09 2.67981923e-09 1.36560003e-09] [-1.54655699e-09 -2.67981923e-09 1.36560003e-09] [ 1.54655699e-09 -2.67981923e-09 1.36560003e-09] [-1.54655699e-09 2.67981923e-09 1.36560003e-09] [ 1.54655699e-09 2.67981923e-09 1.36560003e-09] [-1.54655699e-09 -2.67981923e-09 1.36560003e-09] [ 1.54655699e-09 -2.67981923e-09 1.36560003e-09] [-1.54655699e-09 2.67981923e-09 1.36560003e-09]] stress = [7.34511486e-11 3.44502223e-11 2.76736168e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.780749272966377 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0