element(s): ['B', 'H', 'N'] AFLOW prototype label: A6B10C_cF136_202_h_fh_c Parameter names: ['a', 'x2', 'y3', 'z3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.0007', '0.19575725', '0.63104313', '0.41936728', '0.72466662', '0.36272626'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.13104313 0.91936728] [0.19575725 0.19575725 0.19575725] [0. 0.22466662 0.86272626] [0.25 0.25 0.25 ]] spacegroup = 202 cell = [[11.0007, 0, 0], [0, 11.0007, 0], [0, 0, 11.0007]] ========================================= Step Time Energy fmax BFGS: 0 14:00:57 -394.381143 15.9880 BFGS: 1 14:00:58 -443.497234 10.3281 BFGS: 2 14:00:58 -480.721144 8.2589 BFGS: 3 14:00:59 -499.220505 7.8470 BFGS: 4 14:00:59 -516.924384 3.1410 BFGS: 5 14:01:00 -527.603597 3.1900 BFGS: 6 14:01:01 -537.233482 2.2940 BFGS: 7 14:01:02 -544.787693 2.1964 BFGS: 8 14:01:03 -551.359984 2.0155 BFGS: 9 14:01:04 -556.645262 1.5238 BFGS: 10 14:01:05 -560.319900 1.5875 BFGS: 11 14:01:05 -549.050811 8.2678 BFGS: 12 14:01:05 -561.068903 1.2005 BFGS: 13 14:01:06 -561.160160 1.0749 BFGS: 14 14:01:06 -561.213611 0.6578 BFGS: 15 14:01:07 -561.233387 0.6221 BFGS: 16 14:01:07 -561.320778 0.5272 BFGS: 17 14:01:08 -561.401843 0.4674 BFGS: 18 14:01:09 -561.480668 0.4327 BFGS: 19 14:01:10 -561.558495 0.5059 BFGS: 20 14:01:10 -561.635810 0.5607 BFGS: 21 14:01:11 -561.712835 0.6035 BFGS: 22 14:01:12 -561.789679 0.6380 BFGS: 23 14:01:13 -561.866390 0.6663 BFGS: 24 14:01:13 -561.942987 0.6898 BFGS: 25 14:01:14 -562.019467 0.7093 BFGS: 26 14:01:15 -562.095815 0.7255 BFGS: 27 14:01:16 -562.172011 0.7388 BFGS: 28 14:01:17 -562.248027 0.7497 BFGS: 29 14:01:17 -562.323835 0.7585 BFGS: 30 14:01:18 -562.399405 0.7653 BFGS: 31 14:01:19 -562.474708 0.7705 BFGS: 32 14:01:20 -562.549713 0.7741 BFGS: 33 14:01:20 -562.624391 0.7764 BFGS: 34 14:01:20 -562.698715 0.7775 BFGS: 35 14:01:21 -562.772656 0.7775 BFGS: 36 14:01:21 -562.846190 0.7766 BFGS: 37 14:01:22 -562.919293 0.7748 BFGS: 38 14:01:23 -562.991942 0.7722 BFGS: 39 14:01:23 -563.064117 0.7689 BFGS: 40 14:01:24 -563.135799 0.7650 BFGS: 41 14:01:24 -563.206971 0.7605 BFGS: 42 14:01:25 -563.277615 0.7556 BFGS: 43 14:01:26 -563.347719 0.7501 BFGS: 44 14:01:27 -563.417270 0.7443 BFGS: 45 14:01:28 -563.486256 0.7381 BFGS: 46 14:01:29 -563.554667 0.7316 BFGS: 47 14:01:29 -563.622494 0.7248 BFGS: 48 14:01:30 -563.689729 0.7177 BFGS: 49 14:01:30 -563.756367 0.7104 BFGS: 50 14:01:31 -563.822401 0.7030 BFGS: 51 14:01:32 -563.887828 0.6953 BFGS: 52 14:01:32 -563.952642 0.6875 BFGS: 53 14:01:33 -564.016842 0.6796 BFGS: 54 14:01:34 -564.080425 0.6716 BFGS: 55 14:01:34 -564.143390 0.6635 BFGS: 56 14:01:35 -564.205735 0.6553 BFGS: 57 14:01:36 -564.267461 0.6470 BFGS: 58 14:01:37 -564.328567 0.6387 BFGS: 59 14:01:38 -564.389054 0.6303 BFGS: 60 14:01:38 -564.448923 0.6219 BFGS: 61 14:01:39 -564.508176 0.6135 BFGS: 62 14:01:39 -564.566813 0.6051 BFGS: 63 14:01:40 -564.624838 0.5967 BFGS: 64 14:01:41 -564.682251 0.5883 BFGS: 65 14:01:42 -564.739057 0.5799 BFGS: 66 14:01:42 -564.795256 0.5715 BFGS: 67 14:01:43 -564.850853 0.5631 BFGS: 68 14:01:44 -564.905851 0.5547 BFGS: 69 14:01:45 -564.960252 0.5464 BFGS: 70 14:01:45 -565.014059 0.5381 BFGS: 71 14:01:46 -565.067277 0.5299 BFGS: 72 14:01:47 -565.119909 0.5216 BFGS: 73 14:01:47 -565.171959 0.5135 BFGS: 74 14:01:48 -565.223429 0.5053 BFGS: 75 14:01:48 -565.274325 0.4972 BFGS: 76 14:01:49 -565.324650 0.4892 BFGS: 77 14:01:50 -565.374407 0.4812 BFGS: 78 14:01:50 -565.423601 0.4733 BFGS: 79 14:01:51 -565.472236 0.4654 BFGS: 80 14:01:51 -565.520315 0.4576 BFGS: 81 14:01:52 -565.567844 0.4499 BFGS: 82 14:01:53 -565.614825 0.4422 BFGS: 83 14:01:53 -565.661263 0.4345 BFGS: 84 14:01:53 -565.707163 0.4269 BFGS: 85 14:01:54 -565.752527 0.4194 BFGS: 86 14:01:54 -565.797361 0.4120 BFGS: 87 14:01:55 -565.841668 0.4046 BFGS: 88 14:01:56 -565.885453 0.3972 BFGS: 89 14:01:57 -565.928719 0.3900 BFGS: 90 14:01:57 -565.971471 0.3828 BFGS: 91 14:01:58 -566.013514 0.3731 BFGS: 92 14:01:59 -566.055014 0.3660 BFGS: 93 14:01:59 -566.096019 0.3588 BFGS: 94 14:01:59 -566.136531 0.3517 BFGS: 95 14:02:00 -566.176553 0.3447 BFGS: 96 14:02:01 -566.216092 0.3378 BFGS: 97 14:02:01 -566.255149 0.3311 BFGS: 98 14:02:02 -566.293731 0.3244 BFGS: 99 14:02:02 -566.331841 0.3178 BFGS: 100 14:02:03 -566.369483 0.3113 BFGS: 101 14:02:03 -566.406661 0.3049 BFGS: 102 14:02:04 -566.443588 0.2985 BFGS: 103 14:02:05 -566.480045 0.2917 BFGS: 104 14:02:06 -566.516038 0.2856 BFGS: 105 14:02:06 -566.551576 0.2798 BFGS: 106 14:02:07 -566.586667 0.2740 BFGS: 107 14:02:07 -566.621313 0.2683 BFGS: 108 14:02:08 -566.655519 0.2626 BFGS: 109 14:02:09 -566.689288 0.2569 BFGS: 110 14:02:10 -566.722624 0.2513 BFGS: 111 14:02:11 -566.755530 0.2457 BFGS: 112 14:02:11 -566.788009 0.2401 BFGS: 113 14:02:12 -566.820066 0.2346 BFGS: 114 14:02:12 -566.851703 0.2291 BFGS: 115 14:02:13 -566.882925 0.2237 BFGS: 116 14:02:13 -566.913735 0.2184 BFGS: 117 14:02:14 -566.944137 0.2131 BFGS: 118 14:02:15 -566.974133 0.2079 BFGS: 119 14:02:16 -567.003728 0.2027 BFGS: 120 14:02:17 -567.032926 0.1976 BFGS: 121 14:02:17 -567.061729 0.1926 BFGS: 122 14:02:18 -567.090142 0.1876 BFGS: 123 14:02:18 -567.118168 0.1827 BFGS: 124 14:02:19 -567.145810 0.1778 BFGS: 125 14:02:20 -567.173072 0.1731 BFGS: 126 14:02:21 -567.199958 0.1683 BFGS: 127 14:02:21 -567.226471 0.1637 BFGS: 128 14:02:22 -567.252614 0.1591 BFGS: 129 14:02:23 -567.278392 0.1546 BFGS: 130 14:02:23 -567.303807 0.1502 BFGS: 131 14:02:24 -567.328862 0.1458 BFGS: 132 14:02:25 -567.353562 0.1415 BFGS: 133 14:02:25 -567.377910 0.1372 BFGS: 134 14:02:26 -567.401909 0.1331 BFGS: 135 14:02:26 -567.425563 0.1290 BFGS: 136 14:02:27 -567.448874 0.1249 BFGS: 137 14:02:27 -567.471846 0.1236 BFGS: 138 14:02:28 -567.494483 0.1226 BFGS: 139 14:02:28 -567.516788 0.1216 BFGS: 140 14:02:29 -567.538763 0.1206 BFGS: 141 14:02:29 -567.560413 0.1196 BFGS: 142 14:02:30 -567.581740 0.1187 BFGS: 143 14:02:31 -567.602749 0.1177 BFGS: 144 14:02:31 -567.623441 0.1167 BFGS: 145 14:02:32 -567.643820 0.1157 BFGS: 146 14:02:32 -567.663889 0.1147 BFGS: 147 14:02:33 -567.683651 0.1137 BFGS: 148 14:02:34 -567.703110 0.1127 BFGS: 149 14:02:34 -567.722269 0.1118 BFGS: 150 14:02:35 -567.741130 0.1108 BFGS: 151 14:02:35 -567.759697 0.1098 BFGS: 152 14:02:36 -567.777973 0.1088 BFGS: 153 14:02:36 -567.795960 0.1078 BFGS: 154 14:02:37 -567.813662 0.1069 BFGS: 155 14:02:37 -567.831081 0.1059 BFGS: 156 14:02:38 -567.848221 0.1049 BFGS: 157 14:02:38 -567.865085 0.1039 BFGS: 158 14:02:39 -567.881675 0.1029 BFGS: 159 14:02:39 -567.897994 0.1020 BFGS: 160 14:02:40 -567.914046 0.1010 BFGS: 161 14:02:40 -567.929832 0.1000 BFGS: 162 14:02:40 -567.945357 0.0991 BFGS: 163 14:02:40 -567.960622 0.0981 BFGS: 164 14:02:40 -567.975631 0.0971 BFGS: 165 14:02:41 -567.990385 0.0961 BFGS: 166 14:02:41 -568.004889 0.0952 BFGS: 167 14:02:42 -568.019145 0.0942 BFGS: 168 14:02:42 -568.033155 0.0933 BFGS: 169 14:02:43 -568.046922 0.0923 BFGS: 170 14:02:43 -568.060449 0.0913 BFGS: 171 14:02:44 -568.073738 0.0904 BFGS: 172 14:02:44 -568.086792 0.0894 BFGS: 173 14:02:45 -568.099614 0.0885 BFGS: 174 14:02:45 -568.112206 0.0875 BFGS: 175 14:02:45 -568.124571 0.0865 BFGS: 176 14:02:46 -568.136712 0.0856 BFGS: 177 14:02:46 -568.148630 0.0846 BFGS: 178 14:02:47 -568.160329 0.0837 BFGS: 179 14:02:48 -568.171811 0.0827 BFGS: 180 14:02:48 -568.183078 0.0818 BFGS: 181 14:02:48 -568.194133 0.0809 BFGS: 182 14:02:49 -568.204979 0.0799 BFGS: 183 14:02:49 -568.215617 0.0790 BFGS: 184 14:02:50 -568.226050 0.0780 BFGS: 185 14:02:50 -568.236281 0.0771 BFGS: 186 14:02:51 -568.246312 0.0762 BFGS: 187 14:02:51 -568.256144 0.0752 BFGS: 188 14:02:52 -568.265782 0.0743 BFGS: 189 14:02:52 -568.275226 0.0734 BFGS: 190 14:02:52 -568.284480 0.0724 BFGS: 191 14:02:53 -568.293545 0.0715 BFGS: 192 14:02:53 -568.302423 0.0706 BFGS: 193 14:02:54 -568.311117 0.0697 BFGS: 194 14:02:54 -568.319630 0.0687 BFGS: 195 14:02:55 -568.327963 0.0678 BFGS: 196 14:02:56 -568.336118 0.0669 BFGS: 197 14:02:56 -568.344098 0.0660 BFGS: 198 14:02:57 -568.351905 0.0651 BFGS: 199 14:02:57 -568.359541 0.0642 BFGS: 200 14:02:57 -568.367007 0.0633 BFGS: 201 14:02:58 -568.374307 0.0624 BFGS: 202 14:02:58 -568.381442 0.0615 BFGS: 203 14:02:59 -568.388414 0.0606 BFGS: 204 14:02:59 -568.395225 0.0597 BFGS: 205 14:02:59 -568.401878 0.0588 BFGS: 206 14:03:00 -568.408374 0.0579 BFGS: 207 14:03:00 -568.414715 0.0582 BFGS: 208 14:03:01 -568.420903 0.0585 BFGS: 209 14:03:01 -568.426941 0.0589 BFGS: 210 14:03:02 -568.432830 0.0591 BFGS: 211 14:03:02 -568.438571 0.0594 BFGS: 212 14:03:03 -568.444167 0.0596 BFGS: 213 14:03:03 -568.449621 0.0598 BFGS: 214 14:03:04 -568.454932 0.0600 BFGS: 215 14:03:05 -568.460105 0.0602 BFGS: 216 14:03:05 -568.465139 0.0603 BFGS: 217 14:03:06 -568.470038 0.0603 BFGS: 218 14:03:07 -568.474802 0.0604 BFGS: 219 14:03:07 -568.479434 0.0604 BFGS: 220 14:03:08 -568.483936 0.0603 BFGS: 221 14:03:08 -568.488308 0.0603 BFGS: 222 14:03:09 -568.492554 0.0602 BFGS: 223 14:03:09 -568.496674 0.0601 BFGS: 224 14:03:10 -568.500670 0.0599 BFGS: 225 14:03:10 -568.504544 0.0597 BFGS: 226 14:03:11 -568.508298 0.0595 BFGS: 227 14:03:11 -568.511933 0.0592 BFGS: 228 14:03:12 -568.515451 0.0589 BFGS: 229 14:03:12 -568.518853 0.0586 BFGS: 230 14:03:13 -568.522141 0.0582 BFGS: 231 14:03:13 -568.525317 0.0578 BFGS: 232 14:03:14 -568.528382 0.0574 BFGS: 233 14:03:14 -568.531338 0.0569 BFGS: 234 14:03:14 -568.534186 0.0564 BFGS: 235 14:03:15 -568.536928 0.0559 BFGS: 236 14:03:15 -568.539565 0.0553 BFGS: 237 14:03:15 -568.542098 0.0547 BFGS: 238 14:03:16 -568.544530 0.0540 BFGS: 239 14:03:16 -568.546861 0.0533 BFGS: 240 14:03:17 -568.549094 0.0526 BFGS: 241 14:03:17 -568.551228 0.0518 BFGS: 242 14:03:18 -568.553267 0.0510 BFGS: 243 14:03:18 -568.555211 0.0501 BFGS: 244 14:03:19 -568.557061 0.0492 BFGS: 245 14:03:19 -568.558819 0.0483 BFGS: 246 14:03:20 -568.560487 0.0473 BFGS: 247 14:03:20 -568.562065 0.0463 BFGS: 248 14:03:21 -568.563554 0.0452 BFGS: 249 14:03:21 -568.564957 0.0441 BFGS: 250 14:03:22 -568.566275 0.0429 BFGS: 251 14:03:22 -568.567508 0.0417 BFGS: 252 14:03:23 -568.568658 0.0404 BFGS: 253 14:03:24 -568.569726 0.0391 BFGS: 254 14:03:24 -568.570714 0.0377 BFGS: 255 14:03:25 -568.571622 0.0362 BFGS: 256 14:03:25 -568.572452 0.0347 BFGS: 257 14:03:25 -568.573204 0.0331 BFGS: 258 14:03:25 -568.573881 0.0314 BFGS: 259 14:03:26 -568.574483 0.0296 BFGS: 260 14:03:26 -568.575012 0.0277 BFGS: 261 14:03:27 -568.575467 0.0257 BFGS: 262 14:03:27 -568.575852 0.0236 BFGS: 263 14:03:28 -568.576165 0.0214 BFGS: 264 14:03:28 -568.576410 0.0189 BFGS: 265 14:03:29 -568.576586 0.0162 BFGS: 266 14:03:29 -568.576695 0.0133 BFGS: 267 14:03:30 -568.576738 0.0099 BFGS: 268 14:03:30 -568.576720 0.0058 BFGS: 269 14:03:31 -568.576720 0.0048 BFGS: 270 14:03:31 -568.576731 0.0013 BFGS: 271 14:03:31 -568.576735 0.0010 BFGS: 272 14:03:32 -568.576737 0.0004 BFGS: 273 14:03:32 -568.576736 0.0001 BFGS: 274 14:03:33 -568.576736 0.0001 BFGS: 275 14:03:33 -568.576736 0.0000 BFGS: 276 14:03:34 -568.576736 0.0000 BFGS: 277 14:03:34 -568.576736 0.0000 BFGS: 278 14:03:35 -568.576736 0.0000 BFGS: 279 14:03:35 -568.576736 0.0000 BFGS: 280 14:03:35 -568.576736 0.0000 BFGS: 281 14:03:35 -568.576736 0.0000 BFGS: 282 14:03:36 -568.576736 0.0000 BFGS: 283 14:03:36 -568.576736 0.0000 BFGS: 284 14:03:37 -568.576736 0.0000 Minimization converged after 284 steps. Maximum force component: 8.294552749073166e-10 eV/Angstrom Maximum stress component: 2.0405402949580643e-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', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', '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', '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'] basis = [[0.00000000e+00 1.50179588e-01 9.07195669e-01] [2.00900247e-36 8.49820412e-01 9.07195669e-01] [0.00000000e+00 1.50179588e-01 9.28043309e-02] [3.74379950e-35 8.49820412e-01 9.28043309e-02] [9.07195669e-01 0.00000000e+00 1.50179588e-01] [9.07195669e-01 0.00000000e+00 8.49820412e-01] [9.28043309e-02 0.00000000e+00 1.50179588e-01] [9.28043309e-02 0.00000000e+00 8.49820412e-01] [1.50179588e-01 9.07195669e-01 8.07383548e-17] [8.49820412e-01 9.07195669e-01 1.61476710e-16] [1.50179588e-01 9.28043309e-02 8.07383548e-17] [8.49820412e-01 9.28043309e-02 1.61476710e-16] [0.00000000e+00 6.50179588e-01 4.07195669e-01] [2.59099437e-36 3.49820412e-01 4.07195669e-01] [0.00000000e+00 6.50179588e-01 5.92804331e-01] [3.56380500e-35 3.49820412e-01 5.92804331e-01] [9.07195669e-01 5.00000000e-01 6.50179588e-01] [9.07195669e-01 5.00000000e-01 3.49820412e-01] [9.28043309e-02 5.00000000e-01 6.50179588e-01] [9.28043309e-02 5.00000000e-01 3.49820412e-01] [1.50179588e-01 4.07195669e-01 5.00000000e-01] [8.49820412e-01 4.07195669e-01 5.00000000e-01] [1.50179588e-01 5.92804331e-01 5.00000000e-01] [8.49820412e-01 5.92804331e-01 5.00000000e-01] [5.00000000e-01 1.50179588e-01 4.07195669e-01] [5.00000000e-01 8.49820412e-01 4.07195669e-01] [5.00000000e-01 1.50179588e-01 5.92804331e-01] [5.00000000e-01 8.49820412e-01 5.92804331e-01] [4.07195669e-01 0.00000000e+00 6.50179588e-01] [4.07195669e-01 0.00000000e+00 3.49820412e-01] [5.92804331e-01 0.00000000e+00 6.50179588e-01] [5.92804331e-01 0.00000000e+00 3.49820412e-01] [6.50179588e-01 9.07195669e-01 5.00000000e-01] [3.49820412e-01 9.07195669e-01 5.00000000e-01] [6.50179588e-01 9.28043309e-02 5.00000000e-01] [3.49820412e-01 9.28043309e-02 5.00000000e-01] [5.00000000e-01 6.50179588e-01 9.07195669e-01] [5.00000000e-01 3.49820412e-01 9.07195669e-01] [5.00000000e-01 6.50179588e-01 9.28043309e-02] [5.00000000e-01 3.49820412e-01 9.28043309e-02] [4.07195669e-01 5.00000000e-01 1.50179588e-01] [4.07195669e-01 5.00000000e-01 8.49820412e-01] [5.92804331e-01 5.00000000e-01 1.50179588e-01] [5.92804331e-01 5.00000000e-01 8.49820412e-01] [6.50179588e-01 4.07195669e-01 8.07383548e-17] [3.49820412e-01 4.07195669e-01 1.61476710e-16] [6.50179588e-01 5.92804331e-01 8.07383548e-17] [3.49820412e-01 5.92804331e-01 1.61476710e-16] [2.05053401e-01 2.05053401e-01 2.05053401e-01] [7.94946599e-01 7.94946599e-01 2.05053401e-01] [7.94946599e-01 2.05053401e-01 7.94946599e-01] [2.05053401e-01 7.94946599e-01 7.94946599e-01] [2.05053401e-01 7.05053401e-01 7.05053401e-01] [7.94946599e-01 2.94946599e-01 7.05053401e-01] [7.94946599e-01 7.05053401e-01 2.94946599e-01] [2.05053401e-01 2.94946599e-01 2.94946599e-01] [7.05053401e-01 2.05053401e-01 7.05053401e-01] [2.94946599e-01 7.94946599e-01 7.05053401e-01] [2.94946599e-01 2.05053401e-01 2.94946599e-01] [7.05053401e-01 7.94946599e-01 2.94946599e-01] [7.05053401e-01 7.05053401e-01 2.05053401e-01] [2.94946599e-01 2.94946599e-01 2.05053401e-01] [2.94946599e-01 7.05053401e-01 7.94946599e-01] [7.05053401e-01 2.94946599e-01 7.94946599e-01] [7.94946599e-01 7.94946599e-01 7.94946599e-01] [2.05053401e-01 2.05053401e-01 7.94946599e-01] [2.05053401e-01 7.94946599e-01 2.05053401e-01] [7.94946599e-01 2.05053401e-01 2.05053401e-01] [7.94946599e-01 2.94946599e-01 2.94946599e-01] [2.05053401e-01 7.05053401e-01 2.94946599e-01] [2.05053401e-01 2.94946599e-01 7.05053401e-01] [7.94946599e-01 7.05053401e-01 7.05053401e-01] [2.94946599e-01 7.94946599e-01 2.94946599e-01] [7.05053401e-01 2.05053401e-01 2.94946599e-01] [7.05053401e-01 7.94946599e-01 7.05053401e-01] [2.94946599e-01 2.05053401e-01 7.05053401e-01] [2.94946599e-01 2.94946599e-01 7.94946599e-01] [7.05053401e-01 7.05053401e-01 7.94946599e-01] [7.05053401e-01 2.94946599e-01 2.05053401e-01] [2.94946599e-01 7.05053401e-01 2.05053401e-01] [0.00000000e+00 2.32987212e-01 8.56006901e-01] [0.00000000e+00 7.67012788e-01 8.56006901e-01] [0.00000000e+00 2.32987212e-01 1.43993099e-01] [2.07159451e-36 7.67012788e-01 1.43993099e-01] [8.56006901e-01 0.00000000e+00 2.32987212e-01] [8.56006901e-01 0.00000000e+00 7.67012788e-01] [1.43993099e-01 0.00000000e+00 2.32987212e-01] [1.43993099e-01 0.00000000e+00 7.67012788e-01] [2.32987212e-01 8.56006901e-01 8.07383548e-17] [7.67012788e-01 8.56006901e-01 1.61476710e-16] [2.32987212e-01 1.43993099e-01 8.07383548e-17] [7.67012788e-01 1.43993099e-01 1.61476710e-16] [0.00000000e+00 7.32987212e-01 3.56006901e-01] [0.00000000e+00 2.67012788e-01 3.56006901e-01] [0.00000000e+00 7.32987212e-01 6.43993099e-01] [1.97154736e-36 2.67012788e-01 6.43993099e-01] [8.56006901e-01 5.00000000e-01 7.32987212e-01] [8.56006901e-01 5.00000000e-01 2.67012788e-01] [1.43993099e-01 5.00000000e-01 7.32987212e-01] [1.43993099e-01 5.00000000e-01 2.67012788e-01] [2.32987212e-01 3.56006901e-01 5.00000000e-01] [7.67012788e-01 3.56006901e-01 5.00000000e-01] [2.32987212e-01 6.43993099e-01 5.00000000e-01] [7.67012788e-01 6.43993099e-01 5.00000000e-01] [5.00000000e-01 2.32987212e-01 3.56006901e-01] [5.00000000e-01 7.67012788e-01 3.56006901e-01] [5.00000000e-01 2.32987212e-01 6.43993099e-01] [5.00000000e-01 7.67012788e-01 6.43993099e-01] [3.56006901e-01 0.00000000e+00 7.32987212e-01] [3.56006901e-01 0.00000000e+00 2.67012788e-01] [6.43993099e-01 0.00000000e+00 7.32987212e-01] [6.43993099e-01 0.00000000e+00 2.67012788e-01] [7.32987212e-01 8.56006901e-01 5.00000000e-01] [2.67012788e-01 8.56006901e-01 5.00000000e-01] [7.32987212e-01 1.43993099e-01 5.00000000e-01] [2.67012788e-01 1.43993099e-01 5.00000000e-01] [5.00000000e-01 7.32987212e-01 8.56006901e-01] [5.00000000e-01 2.67012788e-01 8.56006901e-01] [5.00000000e-01 7.32987212e-01 1.43993099e-01] [5.00000000e-01 2.67012788e-01 1.43993099e-01] [3.56006901e-01 5.00000000e-01 2.32987212e-01] [3.56006901e-01 5.00000000e-01 7.67012788e-01] [6.43993099e-01 5.00000000e-01 2.32987212e-01] [6.43993099e-01 5.00000000e-01 7.67012788e-01] [7.32987212e-01 3.56006901e-01 8.07383548e-17] [2.67012788e-01 3.56006901e-01 1.61476710e-16] [7.32987212e-01 6.43993099e-01 8.07383548e-17] [2.67012788e-01 6.43993099e-01 1.61476710e-16] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[12.060392292508489, 1.918852463181899e-37, 0.0], [-4.01303000343412e-37, 12.060392292508489, 0.0], [0.0, 0.0, 12.060392292508489]]) forces = [[ 7.92830998e-31 8.29455275e-10 -6.15389580e-10] [ 2.75996736e-47 -8.29455275e-10 -6.15389580e-10] [-2.75996736e-47 8.29455275e-10 6.15389580e-10] [ 2.75996736e-47 -8.29455275e-10 6.15389580e-10] [-6.15389580e-10 -9.79107298e-48 8.29455275e-10] [-6.15389580e-10 -9.79107298e-48 -8.29455275e-10] [ 6.15389580e-10 9.79107298e-48 8.29455275e-10] [ 6.15389580e-10 9.79107298e-48 -8.29455275e-10] [ 8.29455275e-10 -6.15389580e-10 3.96415499e-31] [-8.29455275e-10 -6.15389580e-10 3.96415499e-31] [ 8.29455275e-10 6.15389580e-10 0.00000000e+00] [-8.29455275e-10 6.15389580e-10 0.00000000e+00] [-2.75996736e-47 8.29455275e-10 -6.15389580e-10] [-7.92830998e-31 -8.29455275e-10 -6.15389580e-10] [-2.75996736e-47 8.29455275e-10 6.15389580e-10] [ 2.75996736e-47 -8.29455275e-10 6.15389580e-10] [-6.15389580e-10 3.96415499e-31 8.29455275e-10] [-6.15389580e-10 3.96415499e-31 -8.29455275e-10] [ 6.15389580e-10 9.79107298e-48 8.29455275e-10] [ 6.15389580e-10 9.79107298e-48 -8.29455275e-10] [ 8.29455275e-10 -6.15389580e-10 7.92830998e-31] [-8.29455275e-10 -6.15389580e-10 0.00000000e+00] [ 8.29455275e-10 6.15389580e-10 0.00000000e+00] [-8.29455275e-10 6.15389580e-10 0.00000000e+00] [ 3.96415499e-31 8.29455275e-10 -6.15389580e-10] [-3.96415499e-31 -8.29455275e-10 -6.15389580e-10] [-2.75996736e-47 8.29455275e-10 6.15389580e-10] [ 2.75996736e-47 -8.29455275e-10 6.15389580e-10] [-6.15389580e-10 -9.79107298e-48 8.29455275e-10] [-6.15389580e-10 -9.79107298e-48 -8.29455275e-10] [ 6.15389580e-10 9.79107298e-48 8.29455275e-10] [ 6.15389580e-10 9.79107298e-48 -8.29455275e-10] [ 8.29455275e-10 -6.15389580e-10 0.00000000e+00] [-8.29455275e-10 -6.15389580e-10 0.00000000e+00] [ 8.29455275e-10 6.15389580e-10 0.00000000e+00] [-8.29455275e-10 6.15389580e-10 0.00000000e+00] [-2.75996736e-47 8.29455275e-10 -6.15389580e-10] [-3.96415499e-31 -8.29455275e-10 -6.15389580e-10] [-2.75996736e-47 8.29455275e-10 6.15389580e-10] [ 2.75996736e-47 -8.29455275e-10 6.15389580e-10] [-6.15389580e-10 -9.79107298e-48 8.29455275e-10] [-6.15389580e-10 -3.96415499e-31 -8.29455275e-10] [ 6.15389580e-10 9.79107298e-48 8.29455275e-10] [ 6.15389580e-10 9.79107298e-48 -8.29455275e-10] [ 8.29455275e-10 -6.15389580e-10 0.00000000e+00] [-8.29455275e-10 -6.15389580e-10 -3.96415499e-31] [ 8.29455275e-10 6.15389580e-10 0.00000000e+00] [-8.29455275e-10 6.15389580e-10 0.00000000e+00] [ 1.88904409e-11 1.88904409e-11 1.88904409e-11] [-1.88904409e-11 -1.88904409e-11 1.88904409e-11] [-1.88904409e-11 1.88904409e-11 -1.88904409e-11] [ 1.88904409e-11 -1.88904409e-11 -1.88904409e-11] [ 1.88904409e-11 1.88904409e-11 1.88904409e-11] [-1.88904409e-11 -1.88904409e-11 1.88904409e-11] [-1.88904409e-11 1.88904409e-11 -1.88904409e-11] [ 1.88904409e-11 -1.88904409e-11 -1.88904409e-11] [ 1.88904409e-11 1.88904409e-11 1.88904409e-11] [-1.88904409e-11 -1.88904409e-11 1.88904409e-11] [-1.88904409e-11 1.88904409e-11 -1.88904409e-11] [ 1.88904409e-11 -1.88904409e-11 -1.88904409e-11] [ 1.88904409e-11 1.88904409e-11 1.88904409e-11] [-1.88904409e-11 -1.88904409e-11 1.88904409e-11] [-1.88904409e-11 1.88904409e-11 -1.88904409e-11] [ 1.88904409e-11 -1.88904409e-11 -1.88904409e-11] [-1.88904409e-11 -1.88904409e-11 -1.88904409e-11] [ 1.88904409e-11 1.88904409e-11 -1.88904409e-11] [ 1.88904409e-11 -1.88904409e-11 1.88904409e-11] [-1.88904409e-11 1.88904409e-11 1.88904409e-11] [-1.88904409e-11 -1.88904409e-11 -1.88904409e-11] [ 1.88904409e-11 1.88904409e-11 -1.88904409e-11] [ 1.88904409e-11 -1.88904409e-11 1.88904409e-11] [-1.88904409e-11 1.88904409e-11 1.88904409e-11] [-1.88904409e-11 -1.88904409e-11 -1.88904409e-11] [ 1.88904409e-11 1.88904409e-11 -1.88904409e-11] [ 1.88904409e-11 -1.88904409e-11 1.88904409e-11] [-1.88904409e-11 1.88904409e-11 1.88904409e-11] [-1.88904409e-11 -1.88904409e-11 -1.88904409e-11] [ 1.88904409e-11 1.88904409e-11 -1.88904409e-11] [ 1.88904409e-11 -1.88904409e-11 1.88904409e-11] [-1.88904409e-11 1.88904409e-11 1.88904409e-11] [ 2.47759687e-32 -3.68581989e-12 -1.98047287e-10] [-1.22643654e-49 3.68581989e-12 -1.98047287e-10] [-2.47759687e-32 -3.68581989e-12 1.98047287e-10] [ 2.47759687e-32 3.68581989e-12 1.98047287e-10] [-1.98047287e-10 3.71639531e-32 -3.68581989e-12] [-1.98047287e-10 -3.63897040e-32 3.68581989e-12] [ 1.98047287e-10 3.15100468e-48 -3.68581989e-12] [ 1.98047287e-10 2.47759687e-32 3.68581989e-12] [-3.68581989e-12 -1.98047287e-10 -4.95519374e-32] [ 3.68581989e-12 -1.98047287e-10 -4.95519374e-32] [-3.68581989e-12 1.98047287e-10 -4.95519374e-32] [ 3.68581989e-12 1.98047287e-10 0.00000000e+00] [ 4.95519374e-32 -3.68581989e-12 -1.98047287e-10] [-2.47759687e-32 3.68581989e-12 -1.98047287e-10] [ 1.22643654e-49 -3.68581989e-12 1.98047287e-10] [ 2.47759687e-32 3.68581989e-12 1.98047287e-10] [-1.98047287e-10 4.95519374e-32 -3.68581989e-12] [-1.98047287e-10 -4.95519374e-32 3.68581989e-12] [ 1.98047287e-10 3.15100468e-48 -3.68581989e-12] [ 1.98047287e-10 3.15100468e-48 3.68581989e-12] [-3.68581989e-12 -1.98047287e-10 6.19399218e-33] [ 3.68581989e-12 -1.98047287e-10 -6.50369178e-32] [-3.68581989e-12 1.98047287e-10 -2.47759687e-32] [ 3.68581989e-12 1.98047287e-10 7.43279061e-32] [-4.95519374e-32 -3.68581989e-12 -1.98047287e-10] [ 4.95519374e-32 3.68581989e-12 -1.98047287e-10] [ 1.22643654e-49 -3.68581989e-12 1.98047287e-10] [-1.22643654e-49 3.68581989e-12 1.98047287e-10] [-1.98047287e-10 3.71639531e-32 -3.68581989e-12] [-1.98047287e-10 -6.19399218e-32 3.68581989e-12] [ 1.98047287e-10 -1.23879844e-32 -3.68581989e-12] [ 1.98047287e-10 6.81339139e-32 3.68581989e-12] [-3.68581989e-12 -1.98047287e-10 -6.19399218e-32] [ 3.68581989e-12 -1.98047287e-10 -3.71639531e-32] [-3.68581989e-12 1.98047287e-10 -4.95519374e-32] [ 3.68581989e-12 1.98047287e-10 2.47759687e-32] [ 4.95519374e-32 -3.68581989e-12 -1.98047287e-10] [ 4.95519374e-32 3.68581989e-12 -1.98047287e-10] [ 1.22643654e-49 -3.68581989e-12 1.98047287e-10] [-1.22643654e-49 3.68581989e-12 1.98047287e-10] [-1.98047287e-10 4.95519374e-32 -3.68581989e-12] [-1.98047287e-10 -4.64549413e-32 3.68581989e-12] [ 1.98047287e-10 3.15100468e-48 -3.68581989e-12] [ 1.98047287e-10 3.15100468e-48 3.68581989e-12] [-3.68581989e-12 -1.98047287e-10 0.00000000e+00] [ 3.68581989e-12 -1.98047287e-10 -9.91038748e-32] [-3.68581989e-12 1.98047287e-10 0.00000000e+00] [ 3.68581989e-12 1.98047287e-10 4.95519374e-32] [-1.76008482e-28 -6.34264799e-30 1.64512432e-29] [-1.07825016e-28 7.29404519e-29 4.14254197e-29] [ 1.17338988e-28 1.90279440e-29 -6.97691279e-29] [-2.64805553e-28 4.43985359e-29 9.51397198e-30] [ 8.56257478e-29 1.93450764e-28 -1.90279440e-29] [ 3.25060709e-29 -9.51397198e-29 2.21992680e-29] [-2.37849300e-30 7.61117758e-29 -8.83015525e-29] [ 9.51397198e-29 -1.26852960e-28 4.06325887e-29]] stress = [-2.04054029e-11 -2.04054029e-11 -2.04054029e-11 0.00000000e+00 0.00000000e+00 -5.86571523e-64] energy per atom = -4.167319350744213 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0