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 15:47:33 -394.381143 15.988010 BFGS: 1 15:47:34 -443.497234 10.328150 BFGS: 2 15:47:36 -480.721144 8.258861 BFGS: 3 15:47:37 -499.220505 7.846965 BFGS: 4 15:47:38 -516.924384 3.140984 BFGS: 5 15:47:40 -527.603597 3.190014 BFGS: 6 15:47:41 -537.233482 2.294034 BFGS: 7 15:47:42 -544.787693 2.196435 BFGS: 8 15:47:44 -551.359984 2.015508 BFGS: 9 15:47:45 -556.645262 1.523789 BFGS: 10 15:47:47 -560.319900 1.587489 BFGS: 11 15:47:48 -549.050811 8.267760 BFGS: 12 15:47:50 -561.068903 1.200509 BFGS: 13 15:47:52 -561.160160 1.074876 BFGS: 14 15:47:53 -561.213611 0.657819 BFGS: 15 15:47:54 -561.233387 0.622130 BFGS: 16 15:47:55 -561.320778 0.527192 BFGS: 17 15:47:56 -561.401843 0.467427 BFGS: 18 15:47:57 -561.480668 0.432728 BFGS: 19 15:47:58 -561.558495 0.505931 BFGS: 20 15:47:59 -561.635810 0.560705 BFGS: 21 15:48:00 -561.712835 0.603532 BFGS: 22 15:48:01 -561.789679 0.638034 BFGS: 23 15:48:02 -561.866390 0.666344 BFGS: 24 15:48:03 -561.942987 0.689801 BFGS: 25 15:48:05 -562.019467 0.709303 BFGS: 26 15:48:06 -562.095815 0.725488 BFGS: 27 15:48:07 -562.172011 0.738837 BFGS: 28 15:48:09 -562.248027 0.749728 BFGS: 29 15:48:09 -562.323835 0.758465 BFGS: 30 15:48:10 -562.399405 0.765302 BFGS: 31 15:48:11 -562.474708 0.770452 BFGS: 32 15:48:12 -562.549713 0.774101 BFGS: 33 15:48:13 -562.624391 0.776408 BFGS: 34 15:48:14 -562.698715 0.777514 BFGS: 35 15:48:15 -562.772656 0.777542 BFGS: 36 15:48:16 -562.846190 0.776604 BFGS: 37 15:48:17 -562.919293 0.774798 BFGS: 38 15:48:19 -562.991942 0.772213 BFGS: 39 15:48:20 -563.064117 0.768927 BFGS: 40 15:48:21 -563.135799 0.765013 BFGS: 41 15:48:23 -563.206971 0.760535 BFGS: 42 15:48:24 -563.277615 0.755553 BFGS: 43 15:48:25 -563.347719 0.750118 BFGS: 44 15:48:25 -563.417270 0.744280 BFGS: 45 15:48:26 -563.486256 0.738082 BFGS: 46 15:48:28 -563.554667 0.731564 BFGS: 47 15:48:29 -563.622494 0.724761 BFGS: 48 15:48:30 -563.689729 0.717707 BFGS: 49 15:48:31 -563.756367 0.710431 BFGS: 50 15:48:33 -563.822401 0.702959 BFGS: 51 15:48:34 -563.887828 0.695317 BFGS: 52 15:48:35 -563.952642 0.687527 BFGS: 53 15:48:35 -564.016842 0.679609 BFGS: 54 15:48:36 -564.080425 0.671580 BFGS: 55 15:48:37 -564.143390 0.663459 BFGS: 56 15:48:38 -564.205735 0.655260 BFGS: 57 15:48:39 -564.267461 0.646996 BFGS: 58 15:48:39 -564.328567 0.638681 BFGS: 59 15:48:40 -564.389054 0.630325 BFGS: 60 15:48:41 -564.448923 0.621939 BFGS: 61 15:48:42 -564.508176 0.613533 BFGS: 62 15:48:42 -564.566813 0.605114 BFGS: 63 15:48:43 -564.624838 0.596690 BFGS: 64 15:48:44 -564.682251 0.588269 BFGS: 65 15:48:45 -564.739057 0.579856 BFGS: 66 15:48:46 -564.795256 0.571458 BFGS: 67 15:48:47 -564.850853 0.563080 BFGS: 68 15:48:48 -564.905851 0.554726 BFGS: 69 15:48:48 -564.960252 0.546401 BFGS: 70 15:48:49 -565.014059 0.538108 BFGS: 71 15:48:49 -565.067277 0.529852 BFGS: 72 15:48:50 -565.119909 0.521634 BFGS: 73 15:48:51 -565.171959 0.513460 BFGS: 74 15:48:51 -565.223429 0.505330 BFGS: 75 15:48:52 -565.274325 0.497247 BFGS: 76 15:48:52 -565.324650 0.489214 BFGS: 77 15:48:53 -565.374407 0.481232 BFGS: 78 15:48:53 -565.423601 0.473304 BFGS: 79 15:48:54 -565.472236 0.465430 BFGS: 80 15:48:55 -565.520315 0.457612 BFGS: 81 15:48:55 -565.567844 0.449852 BFGS: 82 15:48:56 -565.614825 0.442151 BFGS: 83 15:48:58 -565.661263 0.434510 BFGS: 84 15:48:59 -565.707163 0.426929 BFGS: 85 15:48:59 -565.752527 0.419410 BFGS: 86 15:49:00 -565.797361 0.411954 BFGS: 87 15:49:01 -565.841668 0.404561 BFGS: 88 15:49:02 -565.885453 0.397231 BFGS: 89 15:49:04 -565.928719 0.389966 BFGS: 90 15:49:05 -565.971471 0.382766 BFGS: 91 15:49:06 -566.013514 0.373105 BFGS: 92 15:49:07 -566.055014 0.365998 BFGS: 93 15:49:08 -566.096019 0.358794 BFGS: 94 15:49:09 -566.136531 0.351683 BFGS: 95 15:49:10 -566.176553 0.344693 BFGS: 96 15:49:11 -566.216092 0.337819 BFGS: 97 15:49:12 -566.255149 0.331051 BFGS: 98 15:49:13 -566.293731 0.324381 BFGS: 99 15:49:13 -566.331841 0.317801 BFGS: 100 15:49:14 -566.369483 0.311306 BFGS: 101 15:49:15 -566.406661 0.304893 BFGS: 102 15:49:17 -566.443588 0.298466 BFGS: 103 15:49:17 -566.480045 0.291694 BFGS: 104 15:49:18 -566.516038 0.285623 BFGS: 105 15:49:19 -566.551576 0.279771 BFGS: 106 15:49:20 -566.586667 0.274000 BFGS: 107 15:49:21 -566.621313 0.268268 BFGS: 108 15:49:23 -566.655519 0.262566 BFGS: 109 15:49:24 -566.689288 0.256894 BFGS: 110 15:49:24 -566.722624 0.251256 BFGS: 111 15:49:25 -566.755530 0.245658 BFGS: 112 15:49:26 -566.788009 0.240103 BFGS: 113 15:49:27 -566.820066 0.234597 BFGS: 114 15:49:28 -566.851703 0.229142 BFGS: 115 15:49:29 -566.882925 0.223741 BFGS: 116 15:49:30 -566.913735 0.218396 BFGS: 117 15:49:31 -566.944137 0.213110 BFGS: 118 15:49:32 -566.974133 0.207883 BFGS: 119 15:49:33 -567.003728 0.202717 BFGS: 120 15:49:34 -567.032926 0.197614 BFGS: 121 15:49:35 -567.061729 0.192573 BFGS: 122 15:49:36 -567.090142 0.187596 BFGS: 123 15:49:37 -567.118168 0.182684 BFGS: 124 15:49:37 -567.145810 0.177837 BFGS: 125 15:49:38 -567.173072 0.173055 BFGS: 126 15:49:39 -567.199958 0.168340 BFGS: 127 15:49:40 -567.226471 0.163692 BFGS: 128 15:49:41 -567.252614 0.159110 BFGS: 129 15:49:42 -567.278392 0.154597 BFGS: 130 15:49:43 -567.303807 0.150151 BFGS: 131 15:49:44 -567.328862 0.145774 BFGS: 132 15:49:45 -567.353562 0.141467 BFGS: 133 15:49:47 -567.377910 0.137229 BFGS: 134 15:49:48 -567.401909 0.133061 BFGS: 135 15:49:49 -567.425563 0.128963 BFGS: 136 15:49:50 -567.448874 0.124937 BFGS: 137 15:49:51 -567.471846 0.123595 BFGS: 138 15:49:52 -567.494483 0.122605 BFGS: 139 15:49:53 -567.516788 0.121616 BFGS: 140 15:49:53 -567.538763 0.120627 BFGS: 141 15:49:54 -567.560413 0.119639 BFGS: 142 15:49:54 -567.581740 0.118652 BFGS: 143 15:49:55 -567.602749 0.117665 BFGS: 144 15:49:55 -567.623441 0.116678 BFGS: 145 15:49:55 -567.643820 0.115693 BFGS: 146 15:49:55 -567.663889 0.114708 BFGS: 147 15:49:56 -567.683651 0.113724 BFGS: 148 15:49:56 -567.703110 0.112740 BFGS: 149 15:49:56 -567.722269 0.111757 BFGS: 150 15:49:57 -567.741130 0.110775 BFGS: 151 15:49:57 -567.759697 0.109793 BFGS: 152 15:49:57 -567.777973 0.108813 BFGS: 153 15:49:58 -567.795960 0.107833 BFGS: 154 15:50:00 -567.813662 0.106854 BFGS: 155 15:50:00 -567.831081 0.105875 BFGS: 156 15:50:01 -567.848221 0.104898 BFGS: 157 15:50:01 -567.865085 0.103922 BFGS: 158 15:50:02 -567.881675 0.102946 BFGS: 159 15:50:02 -567.897994 0.101972 BFGS: 160 15:50:03 -567.914046 0.100999 BFGS: 161 15:50:03 -567.929832 0.100026 BFGS: 162 15:50:04 -567.945357 0.099055 BFGS: 163 15:50:05 -567.960622 0.098085 BFGS: 164 15:50:05 -567.975631 0.097116 BFGS: 165 15:50:06 -567.990385 0.096149 BFGS: 166 15:50:06 -568.004889 0.095182 BFGS: 167 15:50:07 -568.019145 0.094217 BFGS: 168 15:50:07 -568.033155 0.093253 BFGS: 169 15:50:08 -568.046922 0.092291 BFGS: 170 15:50:09 -568.060449 0.091329 BFGS: 171 15:50:10 -568.073738 0.090370 BFGS: 172 15:50:10 -568.086792 0.089411 BFGS: 173 15:50:11 -568.099614 0.088454 BFGS: 174 15:50:11 -568.112206 0.087499 BFGS: 175 15:50:12 -568.124571 0.086545 BFGS: 176 15:50:12 -568.136712 0.085592 BFGS: 177 15:50:13 -568.148630 0.084642 BFGS: 178 15:50:13 -568.160329 0.083692 BFGS: 179 15:50:13 -568.171811 0.082745 BFGS: 180 15:50:14 -568.183078 0.081799 BFGS: 181 15:50:14 -568.194133 0.080855 BFGS: 182 15:50:15 -568.204979 0.079912 BFGS: 183 15:50:15 -568.215617 0.078971 BFGS: 184 15:50:16 -568.226050 0.078032 BFGS: 185 15:50:16 -568.236281 0.077095 BFGS: 186 15:50:17 -568.246312 0.076160 BFGS: 187 15:50:17 -568.256144 0.075226 BFGS: 188 15:50:17 -568.265782 0.074294 BFGS: 189 15:50:18 -568.275226 0.073364 BFGS: 190 15:50:18 -568.284480 0.072436 BFGS: 191 15:50:19 -568.293545 0.071510 BFGS: 192 15:50:19 -568.302423 0.070586 BFGS: 193 15:50:19 -568.311117 0.069664 BFGS: 194 15:50:20 -568.319630 0.068744 BFGS: 195 15:50:20 -568.327963 0.067825 BFGS: 196 15:50:21 -568.336118 0.066909 BFGS: 197 15:50:21 -568.344098 0.065995 BFGS: 198 15:50:22 -568.351905 0.065082 BFGS: 199 15:50:22 -568.359541 0.064172 BFGS: 200 15:50:23 -568.367007 0.063264 BFGS: 201 15:50:23 -568.374307 0.062357 BFGS: 202 15:50:23 -568.381442 0.061453 BFGS: 203 15:50:24 -568.388414 0.060551 BFGS: 204 15:50:24 -568.395225 0.059651 BFGS: 205 15:50:24 -568.401878 0.058752 BFGS: 206 15:50:25 -568.408374 0.057856 BFGS: 207 15:50:25 -568.414715 0.058169 BFGS: 208 15:50:25 -568.420903 0.058525 BFGS: 209 15:50:26 -568.426941 0.058850 BFGS: 210 15:50:26 -568.432830 0.059145 BFGS: 211 15:50:26 -568.438571 0.059410 BFGS: 212 15:50:27 -568.444167 0.059643 BFGS: 213 15:50:27 -568.449621 0.059844 BFGS: 214 15:50:27 -568.454932 0.060014 BFGS: 215 15:50:28 -568.460105 0.060151 BFGS: 216 15:50:28 -568.465139 0.060256 BFGS: 217 15:50:29 -568.470038 0.060329 BFGS: 218 15:50:29 -568.474802 0.060369 BFGS: 219 15:50:29 -568.479434 0.060376 BFGS: 220 15:50:30 -568.483936 0.060349 BFGS: 221 15:50:30 -568.488308 0.060290 BFGS: 222 15:50:31 -568.492554 0.060197 BFGS: 223 15:50:31 -568.496674 0.060071 BFGS: 224 15:50:31 -568.500670 0.059911 BFGS: 225 15:50:32 -568.504544 0.059717 BFGS: 226 15:50:32 -568.508298 0.059488 BFGS: 227 15:50:32 -568.511933 0.059226 BFGS: 228 15:50:33 -568.515451 0.058929 BFGS: 229 15:50:34 -568.518853 0.058598 BFGS: 230 15:50:34 -568.522141 0.058232 BFGS: 231 15:50:35 -568.525317 0.057830 BFGS: 232 15:50:35 -568.528382 0.057393 BFGS: 233 15:50:35 -568.531338 0.056921 BFGS: 234 15:50:36 -568.534186 0.056413 BFGS: 235 15:50:36 -568.536928 0.055868 BFGS: 236 15:50:37 -568.539565 0.055286 BFGS: 237 15:50:37 -568.542098 0.054668 BFGS: 238 15:50:37 -568.544530 0.054012 BFGS: 239 15:50:38 -568.546861 0.053317 BFGS: 240 15:50:38 -568.549094 0.052584 BFGS: 241 15:50:39 -568.551228 0.051811 BFGS: 242 15:50:39 -568.553267 0.050999 BFGS: 243 15:50:40 -568.555211 0.050145 BFGS: 244 15:50:40 -568.557061 0.049249 BFGS: 245 15:50:41 -568.558819 0.048311 BFGS: 246 15:50:41 -568.560487 0.047328 BFGS: 247 15:50:41 -568.562065 0.046300 BFGS: 248 15:50:42 -568.563554 0.045225 BFGS: 249 15:50:42 -568.564957 0.044101 BFGS: 250 15:50:42 -568.566275 0.042927 BFGS: 251 15:50:43 -568.567508 0.041701 BFGS: 252 15:50:43 -568.568658 0.040419 BFGS: 253 15:50:43 -568.569726 0.039080 BFGS: 254 15:50:44 -568.570714 0.037679 BFGS: 255 15:50:44 -568.571622 0.036214 BFGS: 256 15:50:44 -568.572452 0.034679 BFGS: 257 15:50:45 -568.573204 0.033070 BFGS: 258 15:50:45 -568.573881 0.031379 BFGS: 259 15:50:46 -568.574483 0.029600 BFGS: 260 15:50:46 -568.575012 0.027722 BFGS: 261 15:50:47 -568.575467 0.025734 BFGS: 262 15:50:47 -568.575852 0.023619 BFGS: 263 15:50:48 -568.576165 0.021356 BFGS: 264 15:50:48 -568.576410 0.018915 BFGS: 265 15:50:48 -568.576586 0.016250 BFGS: 266 15:50:49 -568.576695 0.013284 BFGS: 267 15:50:50 -568.576738 0.009864 BFGS: 268 15:50:50 -568.576720 0.005807 BFGS: 269 15:50:50 -568.576720 0.004786 BFGS: 270 15:50:51 -568.576731 0.001276 BFGS: 271 15:50:52 -568.576735 0.001043 BFGS: 272 15:50:52 -568.576737 0.000376 BFGS: 273 15:50:53 -568.576736 0.000111 BFGS: 274 15:50:53 -568.576736 0.000053 BFGS: 275 15:50:53 -568.576736 0.000037 BFGS: 276 15:50:54 -568.576736 0.000020 BFGS: 277 15:50:54 -568.576736 0.000015 BFGS: 278 15:50:55 -568.576736 0.000016 BFGS: 279 15:50:55 -568.576736 0.000007 BFGS: 280 15:50:56 -568.576736 0.000002 BFGS: 281 15:50:56 -568.576736 0.000001 BFGS: 282 15:50:57 -568.576736 0.000000 BFGS: 283 15:50:57 -568.576736 0.000000 BFGS: 284 15:50:58 -568.576736 0.000000 Minimization converged after 284 steps. Maximum force component: 8.324316131340622e-10 eV/Angstrom Maximum stress component: 2.0481553274604743e-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] [2.54310828e-35 8.49820412e-01 9.07195669e-01] [0.00000000e+00 1.50179588e-01 9.28043309e-02] [7.11726426e-36 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] [2.61305144e-35 3.49820412e-01 4.07195669e-01] [0.00000000e+00 6.50179588e-01 5.92804331e-01] [5.24042811e-36 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] [1.92951782e-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] [1.89633412e-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([[12.060392292505203, 1.7436768269943066e-37, 0.0], [-3.8567116130331555e-37, 12.060392292505203, 0.0], [0.0, 0.0, 12.060392292505203]]) forces = [[ 1.98207750e-31 8.32431613e-10 -6.17049031e-10] [-7.92830998e-31 -8.32431613e-10 -6.17049031e-10] [-3.96415499e-31 8.32431613e-10 6.17049031e-10] [-1.98207750e-31 -8.32431613e-10 6.17049031e-10] [-6.17049031e-10 3.96415499e-31 8.32431613e-10] [-6.17049031e-10 -5.94623249e-31 -8.32431613e-10] [ 6.17049031e-10 -1.18924650e-30 8.32431613e-10] [ 6.17049031e-10 -3.96415499e-31 -8.32431613e-10] [ 8.32431613e-10 -6.17049031e-10 0.00000000e+00] [-8.32431613e-10 -6.17049031e-10 0.00000000e+00] [ 8.32431613e-10 6.17049031e-10 0.00000000e+00] [-8.32431613e-10 6.17049031e-10 0.00000000e+00] [ 3.96415499e-31 8.32431613e-10 -6.17049031e-10] [-5.94623249e-31 -8.32431613e-10 -6.17049031e-10] [-3.96415499e-31 8.32431613e-10 6.17049031e-10] [-3.96415499e-31 -8.32431613e-10 6.17049031e-10] [-6.17049031e-10 7.92830998e-31 8.32431613e-10] [-6.17049031e-10 -7.92830998e-31 -8.32431613e-10] [ 6.17049031e-10 -7.92830998e-31 8.32431613e-10] [ 6.17049031e-10 8.92121973e-48 -8.32431613e-10] [ 8.32431613e-10 -6.17049031e-10 9.91038748e-31] [-8.32431613e-10 -6.17049031e-10 7.92830998e-31] [ 8.32431613e-10 6.17049031e-10 -3.96415499e-31] [-8.32431613e-10 6.17049031e-10 -9.91038748e-31] [-2.66197698e-47 8.32431613e-10 -6.17049031e-10] [-7.92830998e-31 -8.32431613e-10 -6.17049031e-10] [-7.92830998e-31 8.32431613e-10 6.17049031e-10] [ 2.66197698e-47 -8.32431613e-10 6.17049031e-10] [-6.17049031e-10 1.98207750e-31 8.32431613e-10] [-6.17049031e-10 -7.43279061e-31 -8.32431613e-10] [ 6.17049031e-10 -1.18924650e-30 8.32431613e-10] [ 6.17049031e-10 -1.98207750e-31 -8.32431613e-10] [ 8.32431613e-10 -6.17049031e-10 4.95519374e-31] [-8.32431613e-10 -6.17049031e-10 1.98207750e-31] [ 8.32431613e-10 6.17049031e-10 -1.98207750e-31] [-8.32431613e-10 6.17049031e-10 -5.94623249e-31] [-2.66197698e-47 8.32431613e-10 -6.17049031e-10] [-7.92830998e-31 -8.32431613e-10 -6.17049031e-10] [-2.66197698e-47 8.32431613e-10 6.17049031e-10] [-7.92830998e-31 -8.32431613e-10 6.17049031e-10] [-6.17049031e-10 7.92830998e-31 8.32431613e-10] [-6.17049031e-10 -7.92830998e-31 -8.32431613e-10] [ 6.17049031e-10 -7.92830998e-31 8.32431613e-10] [ 6.17049031e-10 8.92121973e-48 -8.32431613e-10] [ 8.32431613e-10 -6.17049031e-10 7.92830998e-31] [-8.32431613e-10 -6.17049031e-10 7.92830998e-31] [ 8.32431613e-10 6.17049031e-10 0.00000000e+00] [-8.32431613e-10 6.17049031e-10 -7.92830998e-31] [ 1.96167223e-11 1.96167223e-11 1.96167223e-11] [-1.96167223e-11 -1.96167223e-11 1.96167223e-11] [-1.96167223e-11 1.96167223e-11 -1.96167223e-11] [ 1.96167223e-11 -1.96167223e-11 -1.96167223e-11] [ 1.96167223e-11 1.96167223e-11 1.96167223e-11] [-1.96167223e-11 -1.96167223e-11 1.96167223e-11] [-1.96167223e-11 1.96167223e-11 -1.96167223e-11] [ 1.96167223e-11 -1.96167223e-11 -1.96167223e-11] [ 1.96167223e-11 1.96167223e-11 1.96167223e-11] [-1.96167223e-11 -1.96167223e-11 1.96167223e-11] [-1.96167223e-11 1.96167223e-11 -1.96167223e-11] [ 1.96167223e-11 -1.96167223e-11 -1.96167223e-11] [ 1.96167223e-11 1.96167223e-11 1.96167223e-11] [-1.96167223e-11 -1.96167223e-11 1.96167223e-11] [-1.96167223e-11 1.96167223e-11 -1.96167223e-11] [ 1.96167223e-11 -1.96167223e-11 -1.96167223e-11] [-1.96167223e-11 -1.96167223e-11 -1.96167223e-11] [ 1.96167223e-11 1.96167223e-11 -1.96167223e-11] [ 1.96167223e-11 -1.96167223e-11 1.96167223e-11] [-1.96167223e-11 1.96167223e-11 1.96167223e-11] [-1.96167223e-11 -1.96167223e-11 -1.96167223e-11] [ 1.96167223e-11 1.96167223e-11 -1.96167223e-11] [ 1.96167223e-11 -1.96167223e-11 1.96167223e-11] [-1.96167223e-11 1.96167223e-11 1.96167223e-11] [-1.96167223e-11 -1.96167223e-11 -1.96167223e-11] [ 1.96167223e-11 1.96167223e-11 -1.96167223e-11] [ 1.96167223e-11 -1.96167223e-11 1.96167223e-11] [-1.96167223e-11 1.96167223e-11 1.96167223e-11] [-1.96167223e-11 -1.96167223e-11 -1.96167223e-11] [ 1.96167223e-11 1.96167223e-11 -1.96167223e-11] [ 1.96167223e-11 -1.96167223e-11 1.96167223e-11] [-1.96167223e-11 1.96167223e-11 1.96167223e-11] [ 1.00509771e-49 -3.14305914e-12 -1.98627031e-10] [ 2.47759687e-32 3.14305914e-12 -1.98627031e-10] [ 4.95519374e-32 -3.14305914e-12 1.98627031e-10] [-2.47759687e-32 3.14305914e-12 1.98627031e-10] [-1.98627031e-10 -2.87172542e-48 -3.14305914e-12] [-1.98627031e-10 2.47759687e-32 3.14305914e-12] [ 1.98627031e-10 4.95519374e-32 -3.14305914e-12] [ 1.98627031e-10 -2.47759687e-32 3.14305914e-12] [-3.14305914e-12 -1.98627031e-10 0.00000000e+00] [ 3.14305914e-12 -1.98627031e-10 2.47759687e-32] [-3.14305914e-12 1.98627031e-10 1.23879844e-32] [ 3.14305914e-12 1.98627031e-10 -1.23879844e-32] [ 1.00509771e-49 -3.14305914e-12 -1.98627031e-10] [-1.00509771e-49 3.14305914e-12 -1.98627031e-10] [ 4.95519374e-32 -3.14305914e-12 1.98627031e-10] [-2.47759687e-32 3.14305914e-12 1.98627031e-10] [-1.98627031e-10 -2.87172542e-48 -3.14305914e-12] [-1.98627031e-10 2.47759687e-32 3.14305914e-12] [ 1.98627031e-10 2.47759687e-32 -3.14305914e-12] [ 1.98627031e-10 -2.47759687e-32 3.14305914e-12] [-3.14305914e-12 -1.98627031e-10 0.00000000e+00] [ 3.14305914e-12 -1.98627031e-10 2.47759687e-32] [-3.14305914e-12 1.98627031e-10 0.00000000e+00] [ 3.14305914e-12 1.98627031e-10 0.00000000e+00] [ 1.00509771e-49 -3.14305914e-12 -1.98627031e-10] [ 2.47759687e-32 3.14305914e-12 -1.98627031e-10] [ 2.47759687e-32 -3.14305914e-12 1.98627031e-10] [-2.47759687e-32 3.14305914e-12 1.98627031e-10] [-1.98627031e-10 -2.87172542e-48 -3.14305914e-12] [-1.98627031e-10 2.47759687e-32 3.14305914e-12] [ 1.98627031e-10 4.95519374e-32 -3.14305914e-12] [ 1.98627031e-10 -2.47759687e-32 3.14305914e-12] [-3.14305914e-12 -1.98627031e-10 0.00000000e+00] [ 3.14305914e-12 -1.98627031e-10 2.47759687e-32] [-3.14305914e-12 1.98627031e-10 0.00000000e+00] [ 3.14305914e-12 1.98627031e-10 0.00000000e+00] [ 1.00509771e-49 -3.14305914e-12 -1.98627031e-10] [ 1.23879844e-32 3.14305914e-12 -1.98627031e-10] [ 2.47759687e-32 -3.14305914e-12 1.98627031e-10] [-2.47759687e-32 3.14305914e-12 1.98627031e-10] [-1.98627031e-10 -2.87172542e-48 -3.14305914e-12] [-1.98627031e-10 2.47759687e-32 3.14305914e-12] [ 1.98627031e-10 4.95519374e-32 -3.14305914e-12] [ 1.98627031e-10 -2.47759687e-32 3.14305914e-12] [-3.14305914e-12 -1.98627031e-10 0.00000000e+00] [ 3.14305914e-12 -1.98627031e-10 2.47759687e-32] [-3.14305914e-12 1.98627031e-10 0.00000000e+00] [ 3.14305914e-12 1.98627031e-10 0.00000000e+00] [-6.24750827e-28 -1.14167664e-28 -1.21303143e-28] [ 3.61530935e-28 1.39538256e-28 -1.74422820e-29] [ 3.55188287e-28 -1.14167664e-28 -4.43985359e-29] [-3.48845639e-28 6.02551559e-29 -1.14167664e-28] [ 5.83523615e-28 8.56257478e-29 -9.51397198e-29] [-1.58566200e-28 -1.26852960e-29 1.58566200e-29] [-3.96415499e-28 4.75698599e-29 -1.20510312e-28] [ 3.29817695e-28 -2.53705919e-29 6.34264799e-30]] stress = [-2.04815533e-11 -2.04815533e-11 -2.04815533e-11 0.00000000e+00 0.00000000e+00 -3.61564935e-33] energy per atom = -4.167319350744267 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0