element(s): ['H', 'N', 'O'] AFLOW prototype label: A4B2C3_oP72_56_4e_cde_cd2e Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0824', '0.99703058', '1.2400525', '0.013900693', '0.14238145', '0.98868389', '0.860206', '0.055287547', '0.94468342', '0.17927352', '0.89536165', '0.079947238', '0.20087739', '0.90501958', '0.9036304', '0.29304731', '0.041904719', '0.060369034', '0.31986719', '0.97508682', '0.99680853', '0.2481071', '0.11920312', '0.28853587', '0.9533161', '0.78538817', '0.11800799', '0.95063541'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.05528755 0.94468342 0.17927352] [0.89536165 0.07994724 0.20087739] [0.90501958 0.9036304 0.29304731] [0.04190472 0.06036903 0.31986719] [0.25 0.25 0.01390069] [0.25 0.75 0.98868389] [0.97508682 0.99680853 0.2481071 ] [0.25 0.25 0.14238145] [0.25 0.75 0.860206 ] [0.11920312 0.28853587 0.9533161 ] [0.78538817 0.11800799 0.95063541]] spacegroup = 56 cell = [[8.0824, 0, 0], [0, 8.0584, 0], [0, 0, 10.0226]] ========================================= Step Time Energy fmax BFGS: 0 15:38:55 -184.743200 9.087308 BFGS: 1 15:38:55 -199.573950 4.631914 BFGS: 2 15:38:55 -207.564222 2.867422 BFGS: 3 15:38:56 -207.717973 8.874506 BFGS: 4 15:38:56 -209.439822 2.004122 BFGS: 5 15:38:56 -209.799232 1.303719 BFGS: 6 15:38:56 -209.929091 1.753389 BFGS: 7 15:38:57 -209.998814 0.876003 BFGS: 8 15:38:57 -210.011270 0.810947 BFGS: 9 15:38:57 -210.055265 0.228364 BFGS: 10 15:38:58 -210.091774 0.433412 BFGS: 11 15:38:58 -210.171994 1.413248 BFGS: 12 15:38:58 -210.298600 1.777612 BFGS: 13 15:38:59 -210.440333 1.629796 BFGS: 14 15:38:59 -210.567653 1.470995 BFGS: 15 15:38:59 -210.677264 1.110463 BFGS: 16 15:39:00 -210.761374 0.790510 BFGS: 17 15:39:00 -210.823675 0.418479 BFGS: 18 15:39:00 -210.865476 0.246839 BFGS: 19 15:39:01 -210.893950 0.270424 BFGS: 20 15:39:01 -210.916985 0.479082 BFGS: 21 15:39:01 -210.942034 0.604548 BFGS: 22 15:39:02 -210.970516 0.637889 BFGS: 23 15:39:02 -211.002644 0.609402 BFGS: 24 15:39:02 -211.034506 0.558518 BFGS: 25 15:39:03 -211.067423 0.498924 BFGS: 26 15:39:03 -211.098880 0.445401 BFGS: 27 15:39:03 -211.130779 0.386818 BFGS: 28 15:39:04 -211.159320 0.349716 BFGS: 29 15:39:04 -211.190413 0.289441 BFGS: 30 15:39:04 -211.214195 0.269870 BFGS: 31 15:39:05 -211.242972 0.177976 BFGS: 32 15:39:05 -211.263737 0.162335 BFGS: 33 15:39:06 -211.285521 0.130268 BFGS: 34 15:39:06 -211.302570 0.110408 BFGS: 35 15:39:07 -211.318468 0.105216 BFGS: 36 15:39:07 -211.329519 0.086694 BFGS: 37 15:39:07 -211.339675 0.182225 BFGS: 38 15:39:07 -211.345383 0.153602 BFGS: 39 15:39:08 -211.355173 0.322764 BFGS: 40 15:39:08 -211.372598 0.351332 BFGS: 41 15:39:08 -211.416951 0.436053 BFGS: 42 15:39:09 -211.453135 0.480303 BFGS: 43 15:39:09 -211.484845 0.481510 BFGS: 44 15:39:10 -211.516541 0.423644 BFGS: 45 15:39:10 -211.551168 0.434810 BFGS: 46 15:39:10 -211.581873 0.377852 BFGS: 47 15:39:11 -211.609142 0.292908 BFGS: 48 15:39:11 -211.634444 0.207669 BFGS: 49 15:39:11 -211.656631 0.184048 BFGS: 50 15:39:12 -211.667521 0.127503 BFGS: 51 15:39:12 -211.672306 0.081685 BFGS: 52 15:39:13 -211.670871 0.213344 BFGS: 53 15:39:13 -211.676779 0.110203 BFGS: 54 15:39:14 -211.679348 0.087007 BFGS: 55 15:39:14 -211.690766 0.184851 BFGS: 56 15:39:15 -211.704368 0.336246 BFGS: 57 15:39:15 -211.720962 0.443440 BFGS: 58 15:39:16 -211.740314 0.488968 BFGS: 59 15:39:16 -211.761336 0.499807 BFGS: 60 15:39:17 -211.784308 0.470099 BFGS: 61 15:39:17 -211.806917 0.404817 BFGS: 62 15:39:18 -211.829752 0.291189 BFGS: 63 15:39:18 -211.847368 0.228881 BFGS: 64 15:39:18 -211.852676 0.148511 BFGS: 65 15:39:18 -211.860696 0.083215 BFGS: 66 15:39:18 -211.861970 0.068950 BFGS: 67 15:39:18 -211.864407 0.075778 BFGS: 68 15:39:19 -211.866616 0.079489 BFGS: 69 15:39:19 -211.870997 0.100907 BFGS: 70 15:39:19 -211.874446 0.108813 BFGS: 71 15:39:19 -211.878001 0.116031 BFGS: 72 15:39:19 -211.881902 0.114259 BFGS: 73 15:39:19 -211.886363 0.125891 BFGS: 74 15:39:19 -211.891373 0.128517 BFGS: 75 15:39:19 -211.896986 0.138257 BFGS: 76 15:39:20 -211.903055 0.133821 BFGS: 77 15:39:20 -211.909686 0.146768 BFGS: 78 15:39:21 -211.916466 0.129210 BFGS: 79 15:39:21 -211.923785 0.146803 BFGS: 80 15:39:21 -211.930989 0.125237 BFGS: 81 15:39:22 -211.938674 0.129222 BFGS: 82 15:39:22 -211.946363 0.111594 BFGS: 83 15:39:23 -211.954091 0.098428 BFGS: 84 15:39:23 -211.961697 0.083281 BFGS: 85 15:39:23 -211.968344 0.074147 BFGS: 86 15:39:24 -211.971018 0.059631 BFGS: 87 15:39:24 -211.972621 0.071495 BFGS: 88 15:39:25 -211.974273 0.088261 BFGS: 89 15:39:25 -211.978166 0.087583 BFGS: 90 15:39:25 -211.980985 0.077028 BFGS: 91 15:39:26 -211.989451 0.119109 BFGS: 92 15:39:26 -211.994763 0.127642 BFGS: 93 15:39:26 -211.999457 0.123488 BFGS: 94 15:39:27 -212.003772 0.115210 BFGS: 95 15:39:27 -212.007733 0.104079 BFGS: 96 15:39:27 -212.011318 0.091853 BFGS: 97 15:39:28 -212.014509 0.081124 BFGS: 98 15:39:28 -212.017294 0.069908 BFGS: 99 15:39:28 -212.019680 0.058842 BFGS: 100 15:39:29 -212.021678 0.048414 BFGS: 101 15:39:29 -212.023323 0.042945 BFGS: 102 15:39:30 -212.024657 0.044013 BFGS: 103 15:39:30 -212.025760 0.045783 BFGS: 104 15:39:30 -212.026658 0.047350 BFGS: 105 15:39:31 -212.027566 0.048188 BFGS: 106 15:39:31 -212.028473 0.049006 BFGS: 107 15:39:32 -212.029687 0.053127 BFGS: 108 15:39:32 -212.030975 0.057744 BFGS: 109 15:39:33 -212.032833 0.064412 BFGS: 110 15:39:33 -212.034629 0.066529 BFGS: 111 15:39:33 -212.037066 0.071846 BFGS: 112 15:39:34 -212.039681 0.069662 BFGS: 113 15:39:34 -212.042822 0.068620 BFGS: 114 15:39:34 -212.046163 0.064107 BFGS: 115 15:39:35 -212.049941 0.076428 BFGS: 116 15:39:35 -212.053424 0.081285 BFGS: 117 15:39:35 -212.056005 0.108562 BFGS: 118 15:39:36 -212.056919 0.074766 BFGS: 119 15:39:36 -212.058978 0.066159 BFGS: 120 15:39:36 -212.060553 0.044218 BFGS: 121 15:39:37 -212.062068 0.059927 BFGS: 122 15:39:37 -212.063562 0.076641 BFGS: 123 15:39:38 -212.064678 0.053576 BFGS: 124 15:39:38 -212.065305 0.045314 BFGS: 125 15:39:39 -212.065594 0.049416 BFGS: 126 15:39:39 -212.065906 0.057032 BFGS: 127 15:39:39 -212.066392 0.064113 BFGS: 128 15:39:40 -212.067143 0.070495 BFGS: 129 15:39:40 -212.068196 0.075147 BFGS: 130 15:39:41 -212.069567 0.078341 BFGS: 131 15:39:41 -212.071250 0.080044 BFGS: 132 15:39:42 -212.073232 0.080404 BFGS: 133 15:39:42 -212.075486 0.079403 BFGS: 134 15:39:42 -212.077972 0.077012 BFGS: 135 15:39:43 -212.080632 0.073095 BFGS: 136 15:39:43 -212.083387 0.072108 BFGS: 137 15:39:43 -212.086128 0.069149 BFGS: 138 15:39:44 -212.088702 0.062698 BFGS: 139 15:39:44 -212.090851 0.049615 BFGS: 140 15:39:45 -212.091772 0.027199 BFGS: 141 15:39:45 -212.092109 0.020396 BFGS: 142 15:39:45 -212.092831 0.020216 BFGS: 143 15:39:45 -212.093220 0.021280 BFGS: 144 15:39:46 -212.093611 0.031050 BFGS: 145 15:39:46 -212.094206 0.025970 BFGS: 146 15:39:46 -212.095457 0.037924 BFGS: 147 15:39:47 -212.097950 0.052148 BFGS: 148 15:39:47 -212.099483 0.050842 BFGS: 149 15:39:48 -212.100762 0.044653 BFGS: 150 15:39:48 -212.101883 0.038560 BFGS: 151 15:39:48 -212.102859 0.032859 BFGS: 152 15:39:49 -212.103679 0.027564 BFGS: 153 15:39:49 -212.104334 0.022660 BFGS: 154 15:39:50 -212.104807 0.017886 BFGS: 155 15:39:50 -212.105089 0.013275 BFGS: 156 15:39:50 -212.105165 0.011084 BFGS: 157 15:39:51 -212.105172 0.010690 BFGS: 158 15:39:51 -212.105201 0.010345 BFGS: 159 15:39:51 -212.105261 0.010250 BFGS: 160 15:39:52 -212.105338 0.013142 BFGS: 161 15:39:52 -212.105424 0.013379 BFGS: 162 15:39:52 -212.105561 0.018180 BFGS: 163 15:39:53 -212.105821 0.023890 BFGS: 164 15:39:53 -212.106152 0.030435 BFGS: 165 15:39:53 -212.106437 0.028354 BFGS: 166 15:39:54 -212.106547 0.019400 BFGS: 167 15:39:54 -212.106530 0.008438 BFGS: 168 15:39:54 -212.106508 0.007190 BFGS: 169 15:39:55 -212.106506 0.007727 BFGS: 170 15:39:55 -212.106521 0.008390 BFGS: 171 15:39:55 -212.106558 0.009189 BFGS: 172 15:39:56 -212.106634 0.010225 BFGS: 173 15:39:56 -212.106777 0.014536 BFGS: 174 15:39:56 -212.106999 0.017353 BFGS: 175 15:39:57 -212.107222 0.017036 BFGS: 176 15:39:57 -212.107320 0.008864 BFGS: 177 15:39:58 -212.107321 0.007378 BFGS: 178 15:39:58 -212.107316 0.007172 BFGS: 179 15:39:58 -212.107313 0.007173 BFGS: 180 15:39:59 -212.107315 0.007323 BFGS: 181 15:40:00 -212.107332 0.007586 BFGS: 182 15:40:00 -212.107387 0.009723 BFGS: 183 15:40:01 -212.107540 0.015531 BFGS: 184 15:40:01 -212.107879 0.022078 BFGS: 185 15:40:01 -212.108249 0.024874 BFGS: 186 15:40:02 -212.108649 0.025031 BFGS: 187 15:40:02 -212.109057 0.023066 BFGS: 188 15:40:03 -212.109442 0.019742 BFGS: 189 15:40:03 -212.109771 0.014647 BFGS: 190 15:40:04 -212.110005 0.007392 BFGS: 191 15:40:04 -212.110060 0.002512 BFGS: 192 15:40:04 -212.110056 0.001366 BFGS: 193 15:40:05 -212.110043 0.001201 BFGS: 194 15:40:05 -212.110040 0.001171 BFGS: 195 15:40:05 -212.110035 0.001488 BFGS: 196 15:40:06 -212.110037 0.002425 BFGS: 197 15:40:06 -212.110053 0.003873 BFGS: 198 15:40:06 -212.110092 0.004682 BFGS: 199 15:40:07 -212.110149 0.003798 BFGS: 200 15:40:07 -212.110186 0.001661 BFGS: 201 15:40:07 -212.110192 0.000521 BFGS: 202 15:40:08 -212.110189 0.000286 BFGS: 203 15:40:08 -212.110188 0.000272 BFGS: 204 15:40:09 -212.110187 0.000261 BFGS: 205 15:40:09 -212.110187 0.000256 BFGS: 206 15:40:09 -212.110187 0.000256 BFGS: 207 15:40:10 -212.110188 0.000259 BFGS: 208 15:40:10 -212.110188 0.000265 BFGS: 209 15:40:11 -212.110189 0.000322 BFGS: 210 15:40:11 -212.110192 0.000502 BFGS: 211 15:40:11 -212.110196 0.000757 BFGS: 212 15:40:11 -212.110202 0.001098 BFGS: 213 15:40:12 -212.110210 0.001540 BFGS: 214 15:40:12 -212.110218 0.001752 BFGS: 215 15:40:12 -212.110217 0.001267 BFGS: 216 15:40:13 -212.110209 0.000440 BFGS: 217 15:40:13 -212.110205 0.000101 BFGS: 218 15:40:13 -212.110205 0.000037 BFGS: 219 15:40:14 -212.110205 0.000016 BFGS: 220 15:40:14 -212.110205 0.000006 BFGS: 221 15:40:14 -212.110205 0.000000 BFGS: 222 15:40:15 -212.110205 0.000000 BFGS: 223 15:40:15 -212.110205 0.000000 BFGS: 224 15:40:15 -212.110205 0.000000 BFGS: 225 15:40:16 -212.110205 0.000002 BFGS: 226 15:40:16 -212.110205 0.000000 BFGS: 227 15:40:17 -212.110205 0.000000 BFGS: 228 15:40:17 -212.110205 0.000000 BFGS: 229 15:40:17 -212.110205 0.000000 BFGS: 230 15:40:18 -212.110205 0.000000 BFGS: 231 15:40:18 -212.110205 0.000001 BFGS: 232 15:40:19 -212.110205 0.000000 BFGS: 233 15:40:19 -212.110205 0.000000 BFGS: 234 15:40:19 -212.110205 0.000000 BFGS: 235 15:40:20 -212.110205 0.000000 BFGS: 236 15:40:20 -212.110205 0.000000 BFGS: 237 15:40:21 -212.110205 0.000000 BFGS: 238 15:40:21 -212.110205 0.000000 BFGS: 239 15:40:22 -212.110205 0.000000 BFGS: 240 15:40:22 -212.110205 0.000000 BFGS: 241 15:40:22 -212.110205 0.000001 BFGS: 242 15:40:23 -212.110205 0.000000 BFGS: 243 15:40:23 -212.110205 0.000000 BFGS: 244 15:40:24 -212.110205 0.000001 BFGS: 245 15:40:24 -212.110205 0.000000 BFGS: 246 15:40:24 -212.110205 0.000000 BFGS: 247 15:40:24 -212.110205 0.000000 BFGS: 248 15:40:25 -212.110205 0.000000 BFGS: 249 15:40:25 -212.110205 0.000000 BFGS: 250 15:40:25 -212.110205 0.000000 BFGS: 251 15:40:26 -212.110205 0.000000 BFGS: 252 15:40:26 -212.110205 0.000001 BFGS: 253 15:40:26 -212.110205 0.000000 BFGS: 254 15:40:26 -212.110205 0.000001 BFGS: 255 15:40:27 -212.110205 0.000000 BFGS: 256 15:40:27 -212.110205 0.000000 BFGS: 257 15:40:27 -212.110205 0.000000 BFGS: 258 15:40:28 -212.110205 0.000000 BFGS: 259 15:40:28 -212.110205 0.000000 BFGS: 260 15:40:28 -212.110205 0.000000 BFGS: 261 15:40:29 -212.110205 0.000000 BFGS: 262 15:40:29 -212.110205 0.000000 BFGS: 263 15:40:30 -212.110205 0.000000 BFGS: 264 15:40:30 -212.110205 0.000000 BFGS: 265 15:40:30 -212.110205 0.000000 BFGS: 266 15:40:30 -212.110205 0.000000 BFGS: 267 15:40:31 -212.110205 0.000000 BFGS: 268 15:40:31 -212.110205 0.000000 BFGS: 269 15:40:31 -212.110205 0.000000 BFGS: 270 15:40:32 -212.110205 0.000001 BFGS: 271 15:40:32 -212.110205 0.000000 BFGS: 272 15:40:32 -212.110205 0.000000 BFGS: 273 15:40:32 -212.110205 0.000000 BFGS: 274 15:40:33 -212.110205 0.000000 BFGS: 275 15:40:33 -212.110205 0.000000 BFGS: 276 15:40:33 -212.110205 0.000000 BFGS: 277 15:40:33 -212.110205 0.000000 BFGS: 278 15:40:34 -212.110205 0.000000 BFGS: 279 15:40:34 -212.110205 0.000000 BFGS: 280 15:40:34 -212.110205 0.000000 BFGS: 281 15:40:35 -212.110205 0.000000 BFGS: 282 15:40:35 -212.110205 0.000000 BFGS: 283 15:40:35 -212.110205 0.000000 BFGS: 284 15:40:36 -212.110205 0.000000 BFGS: 285 15:40:36 -212.110205 0.000000 BFGS: 286 15:40:36 -212.110205 0.000000 BFGS: 287 15:40:36 -212.110205 0.000000 BFGS: 288 15:40:37 -212.110205 0.000001 BFGS: 289 15:40:37 -212.110205 0.000001 BFGS: 290 15:40:37 -212.110205 0.000000 BFGS: 291 15:40:38 -212.110205 0.000004 BFGS: 292 15:40:38 -212.110205 0.000000 BFGS: 293 15:40:38 -212.110205 0.000000 BFGS: 294 15:40:38 -212.110205 0.000001 BFGS: 295 15:40:39 -212.110205 0.000000 BFGS: 296 15:40:39 -212.110205 0.000000 BFGS: 297 15:40:39 -212.110205 0.000001 BFGS: 298 15:40:39 -212.110205 0.000000 BFGS: 299 15:40:39 -212.110205 0.000000 BFGS: 300 15:40:40 -212.110205 0.000000 BFGS: 301 15:40:40 -212.110205 0.000000 BFGS: 302 15:40:40 -212.110205 0.000000 BFGS: 303 15:40:41 -212.110205 0.000000 BFGS: 304 15:40:41 -212.110205 0.000000 BFGS: 305 15:40:41 -212.110205 0.000000 BFGS: 306 15:40:42 -212.110205 0.000000 BFGS: 307 15:40:42 -212.110205 0.000000 BFGS: 308 15:40:42 -212.110205 0.000000 BFGS: 309 15:40:43 -212.110205 0.000000 BFGS: 310 15:40:43 -212.110205 0.000000 BFGS: 311 15:40:43 -212.110205 0.000000 BFGS: 312 15:40:44 -212.110205 0.000000 BFGS: 313 15:40:44 -212.110205 0.000000 BFGS: 314 15:40:45 -212.110205 0.000000 BFGS: 315 15:40:45 -212.110205 0.000000 BFGS: 316 15:40:45 -212.110205 0.000000 BFGS: 317 15:40:46 -212.110205 0.000000 BFGS: 318 15:40:46 -212.110205 0.000000 BFGS: 319 15:40:47 -212.110205 0.000001 BFGS: 320 15:40:47 -212.110205 0.000000 BFGS: 321 15:40:47 -212.110205 0.000000 BFGS: 322 15:40:48 -212.110205 0.000000 BFGS: 323 15:40:48 -212.110205 0.000000 BFGS: 324 15:40:49 -212.110205 0.000000 BFGS: 325 15:40:49 -212.110205 0.000000 BFGS: 326 15:40:49 -212.110205 0.000000 BFGS: 327 15:40:50 -212.110205 0.000000 Minimization converged after 327 steps. Maximum force component: 3.4517897933304436e-09 eV/Angstrom Maximum stress component: 5.5337876356912945e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', '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 = [[6.65380570e-02 9.46089770e-01 1.94207959e-01] [4.33461943e-01 5.53910230e-01 1.94207959e-01] [9.33461943e-01 4.46089770e-01 3.05792041e-01] [5.66538057e-01 5.39102297e-02 3.05792041e-01] [9.33461943e-01 5.39102297e-02 8.05792041e-01] [5.66538057e-01 4.46089770e-01 8.05792041e-01] [6.65380570e-02 5.53910230e-01 6.94207959e-01] [4.33461943e-01 9.46089770e-01 6.94207959e-01] [9.29969001e-01 6.08274460e-02 1.97059357e-01] [5.70030999e-01 4.39172554e-01 1.97059357e-01] [7.00309991e-02 5.60827446e-01 3.02940643e-01] [4.29969001e-01 9.39172554e-01 3.02940643e-01] [7.00309991e-02 9.39172554e-01 8.02940643e-01] [4.29969001e-01 5.60827446e-01 8.02940643e-01] [9.29969001e-01 4.39172554e-01 6.97059357e-01] [5.70030999e-01 6.08274460e-02 6.97059357e-01] [9.39223427e-01 9.29535134e-01 3.02148111e-01] [5.60776573e-01 5.70464866e-01 3.02148111e-01] [6.07765735e-02 4.29535134e-01 1.97851889e-01] [4.39223427e-01 7.04648655e-02 1.97851889e-01] [6.07765735e-02 7.04648655e-02 6.97851889e-01] [4.39223427e-01 4.29535134e-01 6.97851889e-01] [9.39223427e-01 5.70464866e-01 8.02148111e-01] [5.60776573e-01 9.29535134e-01 8.02148111e-01] [5.38287230e-02 6.60860255e-02 3.08824980e-01] [4.46171277e-01 4.33913974e-01 3.08824980e-01] [9.46171277e-01 5.66086026e-01 1.91175020e-01] [5.53828723e-01 9.33913974e-01 1.91175020e-01] [9.46171277e-01 9.33913974e-01 6.91175020e-01] [5.53828723e-01 5.66086026e-01 6.91175020e-01] [5.38287230e-02 4.33913974e-01 8.08824980e-01] [4.46171277e-01 6.60860255e-02 8.08824980e-01] [2.50000000e-01 2.50000000e-01 7.23725220e-02] [7.50000000e-01 7.50000000e-01 4.27627478e-01] [7.50000000e-01 7.50000000e-01 9.27627478e-01] [2.50000000e-01 2.50000000e-01 5.72372522e-01] [2.50000000e-01 7.50000000e-01 9.26023277e-01] [7.50000000e-01 2.50000000e-01 5.73976723e-01] [7.50000000e-01 2.50000000e-01 7.39767227e-02] [2.50000000e-01 7.50000000e-01 4.26023277e-01] [9.97383708e-01 6.10435380e-04 2.50551981e-01] [5.02616292e-01 4.99389565e-01 2.50551981e-01] [2.61629222e-03 5.00610435e-01 2.49448019e-01] [4.97383708e-01 9.99389565e-01 2.49448019e-01] [2.61629222e-03 9.99389565e-01 7.49448019e-01] [4.97383708e-01 5.00610435e-01 7.49448019e-01] [9.97383708e-01 4.99389565e-01 7.50551981e-01] [5.02616292e-01 6.10435380e-04 7.50551981e-01] [2.50000000e-01 2.50000000e-01 2.11433311e-01] [7.50000000e-01 7.50000000e-01 2.88566689e-01] [7.50000000e-01 7.50000000e-01 7.88566689e-01] [2.50000000e-01 2.50000000e-01 7.11433311e-01] [2.50000000e-01 7.50000000e-01 7.86957039e-01] [7.50000000e-01 2.50000000e-01 7.13042961e-01] [7.50000000e-01 2.50000000e-01 2.13042961e-01] [2.50000000e-01 7.50000000e-01 2.86957039e-01] [1.18926661e-01 2.95942621e-01 2.41202480e-03] [3.81073339e-01 2.04057379e-01 2.41202480e-03] [8.81073339e-01 7.95942621e-01 4.97587975e-01] [6.18926661e-01 7.04057379e-01 4.97587975e-01] [8.81073339e-01 7.04057379e-01 9.97587975e-01] [6.18926661e-01 7.95942621e-01 9.97587975e-01] [1.18926661e-01 2.04057379e-01 5.02412025e-01] [3.81073339e-01 2.95942621e-01 5.02412025e-01] [7.96272510e-01 1.18882086e-01 4.01578973e-03] [7.03727490e-01 3.81117914e-01 4.01578973e-03] [2.03727490e-01 6.18882086e-01 4.95984210e-01] [2.96272510e-01 8.81117914e-01 4.95984210e-01] [2.03727490e-01 8.81117914e-01 9.95984210e-01] [2.96272510e-01 6.18882086e-01 9.95984210e-01] [7.96272510e-01 3.81117914e-01 5.04015790e-01] [7.03727490e-01 1.18882086e-01 5.04015790e-01]] cellpar = Cell([[8.592155265753064, 1.2104518511922243e-35, 0.0], [-2.2335446370059754e-35, 8.580442046687654, 0.0], [0.0, 0.0, 9.84865946469904]]) forces = [[-5.85385172e-10 -6.29197123e-10 4.30916618e-10] [ 5.85385172e-10 6.29197123e-10 4.30916618e-10] [ 5.85385172e-10 -6.29197123e-10 -4.30916618e-10] [-5.85385172e-10 6.29197123e-10 -4.30916618e-10] [ 5.85385172e-10 6.29197123e-10 -4.30916618e-10] [-5.85385172e-10 -6.29197123e-10 -4.30916618e-10] [-5.85385172e-10 6.29197123e-10 4.30916618e-10] [ 5.85385172e-10 -6.29197123e-10 4.30916618e-10] [ 6.99778586e-10 -1.08077638e-09 3.31013762e-10] [-6.99778586e-10 1.08077638e-09 3.31013762e-10] [-6.99778586e-10 -1.08077638e-09 -3.31013762e-10] [ 6.99778586e-10 1.08077638e-09 -3.31013762e-10] [-6.99778586e-10 1.08077638e-09 -3.31013762e-10] [ 6.99778586e-10 -1.08077638e-09 -3.31013762e-10] [ 6.99778586e-10 1.08077638e-09 3.31013762e-10] [-6.99778586e-10 -1.08077638e-09 3.31013762e-10] [ 2.22293148e-10 -7.35972753e-10 -6.92208221e-10] [-2.22293148e-10 7.35972753e-10 -6.92208221e-10] [-2.22293148e-10 -7.35972753e-10 6.92208221e-10] [ 2.22293148e-10 7.35972753e-10 6.92208221e-10] [-2.22293148e-10 7.35972753e-10 6.92208221e-10] [ 2.22293148e-10 -7.35972753e-10 6.92208221e-10] [ 2.22293148e-10 7.35972753e-10 -6.92208221e-10] [-2.22293148e-10 -7.35972753e-10 -6.92208221e-10] [ 1.51145627e-10 -7.42228426e-11 -7.22402642e-11] [-1.51145627e-10 7.42228426e-11 -7.22402642e-11] [-1.51145627e-10 -7.42228426e-11 7.22402642e-11] [ 1.51145627e-10 7.42228426e-11 7.22402642e-11] [-1.51145627e-10 7.42228426e-11 7.22402642e-11] [ 1.51145627e-10 -7.42228426e-11 7.22402642e-11] [ 1.51145627e-10 7.42228426e-11 -7.22402642e-11] [-1.51145627e-10 -7.42228426e-11 -7.22402642e-11] [ 2.25530374e-63 -8.66403236e-28 4.44120358e-10] [ 4.51060747e-63 -1.73280647e-27 -4.44120358e-10] [-2.25530374e-63 8.66403236e-28 -4.44120358e-10] [-4.51060747e-63 1.73280647e-27 4.44120358e-10] [ 3.47034387e-27 1.73280647e-27 7.88455108e-10] [-1.73517194e-27 -2.59920971e-27 -7.88455108e-10] [-3.47034387e-27 1.73280647e-27 -7.88455108e-10] [ 1.73517194e-27 2.59920971e-27 7.88455108e-10] [-3.46823126e-10 3.24740721e-09 -3.45178979e-09] [ 3.46823126e-10 -3.24740721e-09 -3.45178979e-09] [ 3.46823126e-10 3.24740721e-09 3.45178979e-09] [-3.46823126e-10 -3.24740721e-09 3.45178979e-09] [ 3.46823126e-10 -3.24740721e-09 3.45178979e-09] [-3.46823126e-10 3.24740721e-09 3.45178979e-09] [-3.46823126e-10 -3.24740721e-09 -3.45178979e-09] [ 3.46823126e-10 3.24740721e-09 -3.45178979e-09] [ 3.47034387e-27 4.88897609e-63 -2.67797881e-09] [ 3.47034387e-27 3.46561294e-27 2.67797881e-09] [-3.47034387e-27 -4.88897609e-63 2.67797881e-09] [-3.47034387e-27 -3.46561294e-27 -2.67797881e-09] [ 0.00000000e+00 0.00000000e+00 -3.25248043e-09] [ 0.00000000e+00 0.00000000e+00 3.25248043e-09] [ 0.00000000e+00 0.00000000e+00 3.25248043e-09] [ 0.00000000e+00 0.00000000e+00 -3.25248043e-09] [ 1.33576264e-09 -5.10296099e-10 5.06528807e-10] [-1.33576264e-09 5.10296099e-10 5.06528807e-10] [-1.33576264e-09 -5.10296099e-10 -5.06528807e-10] [ 1.33576264e-09 5.10296099e-10 -5.06528807e-10] [-1.33576264e-09 5.10296099e-10 -5.06528807e-10] [ 1.33576264e-09 -5.10296099e-10 -5.06528807e-10] [ 1.33576264e-09 5.10296099e-10 5.06528807e-10] [-1.33576264e-09 -5.10296099e-10 5.06528807e-10] [ 6.89934363e-10 -2.26182696e-09 -9.17787372e-10] [-6.89934363e-10 2.26182696e-09 -9.17787372e-10] [-6.89934363e-10 -2.26182696e-09 9.17787372e-10] [ 6.89934363e-10 2.26182696e-09 9.17787372e-10] [-6.89934363e-10 2.26182696e-09 9.17787372e-10] [ 6.89934363e-10 -2.26182696e-09 9.17787372e-10] [ 6.89934363e-10 2.26182696e-09 -9.17787372e-10] [-6.89934363e-10 -2.26182696e-09 -9.17787372e-10]] stress = [-6.82888839e-12 -5.53378764e-11 -1.08825973e-11 0.00000000e+00 0.00000000e+00 1.25879559e-46] energy per atom = -2.897569745941737 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0