element(s): ['Al', 'H'] AFLOW prototype label: AB3_oP24_58_ag_c2gh Parameter names: ['a', 'b/a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3988', '1.360469', '1.0653293', '0.28890902', '0.58601857', '0.60031131', '0.64005599', '0.17779494', '0.80239021', '0.20393796', '0.086471435', '0.20045861'] model name: EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0. 0. 0. ] [0.28890902 0.58601857 0. ] [0. 0.5 0. ] [0.60031131 0.64005599 0. ] [0.17779494 0.80239021 0. ] [0.20393796 0.08647143 0.20045861]] spacegroup = 58 cell = [[5.3988, 0, 0], [0, 7.3449, 0], [0, 0, 5.7515]] ========================================= Step Time Energy fmax BFGS: 0 09:12:33 -47.819102 1.1911 BFGS: 1 09:12:33 -47.993449 1.1368 BFGS: 2 09:12:33 -48.465757 0.9724 BFGS: 3 09:12:33 -48.880095 0.7955 BFGS: 4 09:12:33 -49.242589 0.6210 BFGS: 5 09:12:33 -49.564638 0.5423 BFGS: 6 09:12:33 -49.857356 0.5336 BFGS: 7 09:12:33 -50.128347 0.6431 BFGS: 8 09:12:33 -50.380161 0.7350 BFGS: 9 09:12:34 -50.613989 0.8092 BFGS: 10 09:12:34 -50.830790 0.8656 BFGS: 11 09:12:34 -51.030986 0.9042 BFGS: 12 09:12:34 -51.214461 0.9243 BFGS: 13 09:12:34 -51.380887 0.9242 BFGS: 14 09:12:34 -51.529846 0.9007 BFGS: 15 09:12:34 -51.660944 0.8475 BFGS: 16 09:12:34 -51.774280 0.7503 BFGS: 17 09:12:34 -51.867444 0.5848 BFGS: 18 09:12:34 -51.952189 0.4515 BFGS: 19 09:12:34 -52.025439 0.4281 BFGS: 20 09:12:34 -52.126605 0.4353 BFGS: 21 09:12:34 -52.184801 0.5018 BFGS: 22 09:12:34 -52.230793 0.4590 BFGS: 23 09:12:34 -52.278130 0.4070 BFGS: 24 09:12:34 -52.343068 0.3490 BFGS: 25 09:12:34 -52.429156 0.2847 BFGS: 26 09:12:34 -52.497788 0.2454 BFGS: 27 09:12:34 -52.550854 0.2449 BFGS: 28 09:12:34 -52.588397 0.2449 BFGS: 29 09:12:34 -52.611621 0.2373 BFGS: 30 09:12:34 -52.623516 0.2214 BFGS: 31 09:12:34 -52.641375 0.2336 BFGS: 32 09:12:34 -52.671773 0.2482 BFGS: 33 09:12:34 -52.710648 0.2518 BFGS: 34 09:12:35 -52.751780 0.2468 BFGS: 35 09:12:35 -52.788989 0.2383 BFGS: 36 09:12:35 -52.821755 0.2283 BFGS: 37 09:12:35 -52.850447 0.2262 BFGS: 38 09:12:35 -52.875259 0.2539 BFGS: 39 09:12:35 -52.896601 0.2796 BFGS: 40 09:12:35 -52.915129 0.3022 BFGS: 41 09:12:35 -52.931289 0.3202 BFGS: 42 09:12:35 -52.946531 0.3300 BFGS: 43 09:12:35 -52.966017 0.3236 BFGS: 44 09:12:35 -52.989731 0.2944 BFGS: 45 09:12:35 -53.016589 0.2386 BFGS: 46 09:12:35 -53.044445 0.1497 BFGS: 47 09:12:35 -53.068903 0.1418 BFGS: 48 09:12:35 -53.075957 0.1565 BFGS: 49 09:12:35 -53.080500 0.1668 BFGS: 50 09:12:35 -53.086281 0.1751 BFGS: 51 09:12:35 -53.094631 0.1812 BFGS: 52 09:12:35 -53.108292 0.1845 BFGS: 53 09:12:35 -53.121961 0.1847 BFGS: 54 09:12:36 -53.135780 0.1837 BFGS: 55 09:12:36 -53.150027 0.1822 BFGS: 56 09:12:36 -53.164561 0.1803 BFGS: 57 09:12:36 -53.179175 0.1782 BFGS: 58 09:12:36 -53.193662 0.1759 BFGS: 59 09:12:36 -53.207822 0.1733 BFGS: 60 09:12:36 -53.221458 0.1705 BFGS: 61 09:12:36 -53.234356 0.1672 BFGS: 62 09:12:36 -53.246295 0.1637 BFGS: 63 09:12:36 -53.257080 0.1603 BFGS: 64 09:12:36 -53.266574 0.1573 BFGS: 65 09:12:36 -53.274725 0.1549 BFGS: 66 09:12:36 -53.281568 0.1534 BFGS: 67 09:12:36 -53.287229 0.1527 BFGS: 68 09:12:36 -53.291942 0.1530 BFGS: 69 09:12:36 -53.296041 0.1545 BFGS: 70 09:12:36 -53.299899 0.1573 BFGS: 71 09:12:36 -53.303801 0.1614 BFGS: 72 09:12:36 -53.307871 0.1665 BFGS: 73 09:12:36 -53.313211 0.1747 BFGS: 74 09:12:36 -53.320468 0.1839 BFGS: 75 09:12:36 -53.329471 0.1928 BFGS: 76 09:12:36 -53.339512 0.2001 BFGS: 77 09:12:36 -53.349840 0.2042 BFGS: 78 09:12:36 -53.360066 0.2065 BFGS: 79 09:12:36 -53.370167 0.2178 BFGS: 80 09:12:36 -53.380300 0.2338 BFGS: 81 09:12:37 -53.390718 0.2496 BFGS: 82 09:12:37 -53.401674 0.2644 BFGS: 83 09:12:37 -53.413389 0.2778 BFGS: 84 09:12:37 -53.426038 0.2897 BFGS: 85 09:12:37 -53.439750 0.3001 BFGS: 86 09:12:37 -53.454603 0.3090 BFGS: 87 09:12:37 -53.470637 0.3164 BFGS: 88 09:12:37 -53.487855 0.3224 BFGS: 89 09:12:37 -53.506233 0.3268 BFGS: 90 09:12:37 -53.525720 0.3295 BFGS: 91 09:12:37 -53.546245 0.3303 BFGS: 92 09:12:37 -53.567722 0.3290 BFGS: 93 09:12:37 -53.590045 0.3255 BFGS: 94 09:12:37 -53.613093 0.3197 BFGS: 95 09:12:37 -53.636722 0.3114 BFGS: 96 09:12:37 -53.660767 0.3008 BFGS: 97 09:12:37 -53.685036 0.2879 BFGS: 98 09:12:37 -53.709310 0.2727 BFGS: 99 09:12:37 -53.733346 0.2554 BFGS: 100 09:12:37 -53.756877 0.2361 BFGS: 101 09:12:37 -53.779627 0.2149 BFGS: 102 09:12:37 -53.801317 0.1922 BFGS: 103 09:12:37 -53.821680 0.1681 BFGS: 104 09:12:37 -53.840483 0.1625 BFGS: 105 09:12:37 -53.857530 0.1652 BFGS: 106 09:12:37 -53.872571 0.1669 BFGS: 107 09:12:37 -53.885093 0.1661 BFGS: 108 09:12:37 -53.893986 0.1588 BFGS: 109 09:12:37 -53.897665 0.1486 BFGS: 110 09:12:37 -53.906512 0.1163 BFGS: 111 09:12:37 -53.912008 0.0964 BFGS: 112 09:12:37 -53.920373 0.1000 BFGS: 113 09:12:37 -53.933871 0.1056 BFGS: 114 09:12:37 -53.948984 0.1536 BFGS: 115 09:12:37 -53.961036 0.2178 BFGS: 116 09:12:37 -53.974118 0.2543 BFGS: 117 09:12:37 -53.994491 0.2457 BFGS: 118 09:12:37 -54.013565 0.2115 BFGS: 119 09:12:37 -54.032568 0.2009 BFGS: 120 09:12:37 -54.051166 0.1924 BFGS: 121 09:12:37 -54.067942 0.1866 BFGS: 122 09:12:38 -54.082863 0.1860 BFGS: 123 09:12:38 -54.099034 0.1854 BFGS: 124 09:12:38 -54.115978 0.1854 BFGS: 125 09:12:38 -54.133165 0.1862 BFGS: 126 09:12:38 -54.150686 0.1889 BFGS: 127 09:12:38 -54.167989 0.1917 BFGS: 128 09:12:38 -54.185061 0.1936 BFGS: 129 09:12:38 -54.201915 0.2243 BFGS: 130 09:12:38 -54.218556 0.2575 BFGS: 131 09:12:38 -54.235042 0.2895 BFGS: 132 09:12:38 -54.251484 0.3204 BFGS: 133 09:12:38 -54.268074 0.3506 BFGS: 134 09:12:38 -54.285081 0.3804 BFGS: 135 09:12:38 -54.302914 0.4101 BFGS: 136 09:12:38 -54.322676 0.4406 BFGS: 137 09:12:38 -54.344066 0.4681 BFGS: 138 09:12:38 -54.366101 0.4866 BFGS: 139 09:12:38 -54.389527 0.4942 BFGS: 140 09:12:38 -54.413857 0.4944 BFGS: 141 09:12:38 -54.437970 0.4991 BFGS: 142 09:12:38 -54.462559 0.5064 BFGS: 143 09:12:38 -54.487507 0.4926 BFGS: 144 09:12:38 -54.505491 0.4519 BFGS: 145 09:12:38 -54.516891 0.3854 BFGS: 146 09:12:38 -54.525287 0.3358 BFGS: 147 09:12:38 -54.538889 0.2747 BFGS: 148 09:12:38 -54.554161 0.2225 BFGS: 149 09:12:38 -54.571885 0.1735 BFGS: 150 09:12:38 -54.591553 0.1530 BFGS: 151 09:12:38 -54.605056 0.1459 BFGS: 152 09:12:38 -54.615397 0.1454 BFGS: 153 09:12:38 -54.623650 0.1503 BFGS: 154 09:12:38 -54.630527 0.1546 BFGS: 155 09:12:38 -54.636390 0.1578 BFGS: 156 09:12:38 -54.641601 0.1595 BFGS: 157 09:12:38 -54.646780 0.1582 BFGS: 158 09:12:38 -54.651498 0.1545 BFGS: 159 09:12:38 -54.656527 0.1507 BFGS: 160 09:12:38 -54.663618 0.1461 BFGS: 161 09:12:38 -54.673762 0.1407 BFGS: 162 09:12:38 -54.684913 0.1352 BFGS: 163 09:12:38 -54.693841 0.1298 BFGS: 164 09:12:38 -54.699787 0.1238 BFGS: 165 09:12:38 -54.703625 0.1182 BFGS: 166 09:12:38 -54.706489 0.1120 BFGS: 167 09:12:38 -54.709548 0.1066 BFGS: 168 09:12:38 -54.713285 0.1051 BFGS: 169 09:12:39 -54.717841 0.1091 BFGS: 170 09:12:39 -54.723007 0.1174 BFGS: 171 09:12:39 -54.728478 0.1343 BFGS: 172 09:12:39 -54.733735 0.1632 BFGS: 173 09:12:39 -54.738529 0.2076 BFGS: 174 09:12:39 -54.742514 0.2325 BFGS: 175 09:12:39 -54.750425 0.2550 BFGS: 176 09:12:39 -54.759881 0.2500 BFGS: 177 09:12:39 -54.770075 0.2244 BFGS: 178 09:12:39 -54.780187 0.1866 BFGS: 179 09:12:39 -54.789546 0.1461 BFGS: 180 09:12:39 -54.796955 0.1124 BFGS: 181 09:12:39 -54.803218 0.0906 BFGS: 182 09:12:39 -54.808696 0.0902 BFGS: 183 09:12:39 -54.813566 0.0896 BFGS: 184 09:12:39 -54.817924 0.0887 BFGS: 185 09:12:39 -54.821851 0.0878 BFGS: 186 09:12:39 -54.825441 0.0868 BFGS: 187 09:12:39 -54.828821 0.0860 BFGS: 188 09:12:39 -54.832143 0.0851 BFGS: 189 09:12:39 -54.836292 0.0831 BFGS: 190 09:12:39 -54.842583 0.0849 BFGS: 191 09:12:39 -54.851470 0.0882 BFGS: 192 09:12:39 -54.862304 0.0916 BFGS: 193 09:12:39 -54.873404 0.0951 BFGS: 194 09:12:39 -54.882282 0.0992 BFGS: 195 09:12:39 -54.888899 0.1030 BFGS: 196 09:12:39 -54.893524 0.1057 BFGS: 197 09:12:39 -54.897576 0.1123 BFGS: 198 09:12:39 -54.901441 0.1176 BFGS: 199 09:12:39 -54.905234 0.1220 BFGS: 200 09:12:39 -54.909003 0.1256 BFGS: 201 09:12:39 -54.912769 0.1286 BFGS: 202 09:12:39 -54.916548 0.1311 BFGS: 203 09:12:39 -54.920349 0.1330 BFGS: 204 09:12:39 -54.924182 0.1345 BFGS: 205 09:12:39 -54.928057 0.1355 BFGS: 206 09:12:39 -54.931983 0.1361 BFGS: 207 09:12:39 -54.935966 0.1363 BFGS: 208 09:12:39 -54.940009 0.1361 BFGS: 209 09:12:39 -54.944115 0.1355 BFGS: 210 09:12:39 -54.948285 0.1346 BFGS: 211 09:12:39 -54.952515 0.1334 BFGS: 212 09:12:39 -54.956804 0.1319 BFGS: 213 09:12:39 -54.961146 0.1301 BFGS: 214 09:12:39 -54.965537 0.1281 BFGS: 215 09:12:39 -54.969969 0.1258 BFGS: 216 09:12:39 -54.974438 0.1233 BFGS: 217 09:12:39 -54.978934 0.1205 BFGS: 218 09:12:39 -54.983453 0.1176 BFGS: 219 09:12:39 -54.987985 0.1146 BFGS: 220 09:12:39 -54.992525 0.1134 BFGS: 221 09:12:40 -54.997066 0.1131 BFGS: 222 09:12:40 -55.001600 0.1126 BFGS: 223 09:12:40 -55.006122 0.1119 BFGS: 224 09:12:40 -55.010625 0.1111 BFGS: 225 09:12:40 -55.015105 0.1102 BFGS: 226 09:12:40 -55.019555 0.1091 BFGS: 227 09:12:40 -55.023972 0.1078 BFGS: 228 09:12:40 -55.028351 0.1065 BFGS: 229 09:12:40 -55.032689 0.1050 BFGS: 230 09:12:40 -55.036982 0.1033 BFGS: 231 09:12:40 -55.041229 0.1015 BFGS: 232 09:12:40 -55.045427 0.0996 BFGS: 233 09:12:40 -55.049574 0.0976 BFGS: 234 09:12:40 -55.053668 0.0954 BFGS: 235 09:12:40 -55.057708 0.0930 BFGS: 236 09:12:40 -55.061692 0.0906 BFGS: 237 09:12:40 -55.065619 0.0879 BFGS: 238 09:12:40 -55.069486 0.0852 BFGS: 239 09:12:40 -55.073291 0.0823 BFGS: 240 09:12:40 -55.077029 0.0792 BFGS: 241 09:12:40 -55.080698 0.0760 BFGS: 242 09:12:40 -55.084291 0.0727 BFGS: 243 09:12:40 -55.087802 0.0692 BFGS: 244 09:12:40 -55.091224 0.0656 BFGS: 245 09:12:40 -55.094549 0.0619 BFGS: 246 09:12:40 -55.097768 0.0580 BFGS: 247 09:12:40 -55.100870 0.0540 BFGS: 248 09:12:40 -55.103847 0.0504 BFGS: 249 09:12:40 -55.106689 0.0491 BFGS: 250 09:12:40 -55.109387 0.0479 BFGS: 251 09:12:40 -55.111932 0.0466 BFGS: 252 09:12:40 -55.114316 0.0454 BFGS: 253 09:12:40 -55.116534 0.0441 BFGS: 254 09:12:40 -55.118580 0.0430 BFGS: 255 09:12:40 -55.120451 0.0418 BFGS: 256 09:12:40 -55.122142 0.0408 BFGS: 257 09:12:40 -55.123650 0.0398 BFGS: 258 09:12:40 -55.124970 0.0442 BFGS: 259 09:12:40 -55.126107 0.0491 BFGS: 260 09:12:40 -55.127086 0.0542 BFGS: 261 09:12:40 -55.127973 0.0596 BFGS: 262 09:12:40 -55.128940 0.0654 BFGS: 263 09:12:40 -55.130406 0.0717 BFGS: 264 09:12:40 -55.133221 0.0778 BFGS: 265 09:12:40 -55.139005 0.0808 BFGS: 266 09:12:40 -55.145558 0.0759 BFGS: 267 09:12:40 -55.151154 0.0683 BFGS: 268 09:12:40 -55.158738 0.0551 BFGS: 269 09:12:40 -55.164690 0.0447 BFGS: 270 09:12:40 -55.171128 0.0412 BFGS: 271 09:12:40 -55.175619 0.0481 BFGS: 272 09:12:40 -55.200105 0.0553 BFGS: 273 09:12:40 -55.225546 0.0618 BFGS: 274 09:12:40 -55.237351 0.0684 BFGS: 275 09:12:40 -55.243540 0.0686 BFGS: 276 09:12:40 -55.248183 0.0673 BFGS: 277 09:12:40 -55.251998 0.0657 BFGS: 278 09:12:40 -55.255274 0.0639 BFGS: 279 09:12:40 -55.258146 0.0620 BFGS: 280 09:12:40 -55.260694 0.0601 BFGS: 281 09:12:40 -55.262970 0.0583 BFGS: 282 09:12:40 -55.265009 0.0593 BFGS: 283 09:12:40 -55.266840 0.0617 BFGS: 284 09:12:41 -55.268483 0.0641 BFGS: 285 09:12:41 -55.269959 0.0664 BFGS: 286 09:12:41 -55.271283 0.0687 BFGS: 287 09:12:41 -55.272470 0.0711 BFGS: 288 09:12:41 -55.273533 0.0733 BFGS: 289 09:12:41 -55.274488 0.0756 BFGS: 290 09:12:41 -55.275345 0.0777 BFGS: 291 09:12:41 -55.276120 0.0798 BFGS: 292 09:12:41 -55.276824 0.0818 BFGS: 293 09:12:41 -55.277474 0.0838 BFGS: 294 09:12:41 -55.278084 0.0855 BFGS: 295 09:12:41 -55.278672 0.0873 BFGS: 296 09:12:41 -55.279254 0.0889 BFGS: 297 09:12:41 -55.279851 0.0904 BFGS: 298 09:12:41 -55.280478 0.0916 BFGS: 299 09:12:41 -55.281156 0.0928 BFGS: 300 09:12:41 -55.281903 0.0937 BFGS: 301 09:12:41 -55.282737 0.0944 BFGS: 302 09:12:41 -55.283679 0.0948 BFGS: 303 09:12:41 -55.284752 0.0950 BFGS: 304 09:12:41 -55.285979 0.0948 BFGS: 305 09:12:41 -55.287394 0.0944 BFGS: 306 09:12:41 -55.289039 0.0935 BFGS: 307 09:12:41 -55.290973 0.0921 BFGS: 308 09:12:41 -55.293284 0.0901 BFGS: 309 09:12:41 -55.296116 0.0873 BFGS: 310 09:12:41 -55.299715 0.0834 BFGS: 311 09:12:41 -55.303667 0.0787 BFGS: 312 09:12:41 -55.307273 0.0744 BFGS: 313 09:12:41 -55.310773 0.0704 BFGS: 314 09:12:41 -55.314265 0.0684 BFGS: 315 09:12:41 -55.317783 0.0706 BFGS: 316 09:12:41 -55.321335 0.0716 BFGS: 317 09:12:41 -55.324916 0.0717 BFGS: 318 09:12:41 -55.328512 0.0710 BFGS: 319 09:12:41 -55.332109 0.0696 BFGS: 320 09:12:41 -55.335687 0.0675 BFGS: 321 09:12:41 -55.339227 0.0648 BFGS: 322 09:12:41 -55.342708 0.0617 BFGS: 323 09:12:41 -55.346105 0.0581 BFGS: 324 09:12:41 -55.349393 0.0542 BFGS: 325 09:12:41 -55.352547 0.0499 BFGS: 326 09:12:41 -55.355538 0.0453 BFGS: 327 09:12:41 -55.358337 0.0405 BFGS: 328 09:12:41 -55.360912 0.0355 BFGS: 329 09:12:41 -55.363230 0.0303 BFGS: 330 09:12:41 -55.365259 0.0249 BFGS: 331 09:12:41 -55.366962 0.0194 BFGS: 332 09:12:41 -55.368302 0.0138 BFGS: 333 09:12:41 -55.369234 0.0089 BFGS: 334 09:12:41 -55.369696 0.0032 BFGS: 335 09:12:41 -55.369741 0.0018 BFGS: 336 09:12:41 -55.369760 0.0015 BFGS: 337 09:12:42 -55.369775 0.0014 BFGS: 338 09:12:42 -55.369779 0.0012 BFGS: 339 09:12:42 -55.369780 0.0007 BFGS: 340 09:12:42 -55.369781 0.0002 BFGS: 341 09:12:42 -55.369782 0.0003 BFGS: 342 09:12:42 -55.369782 0.0003 BFGS: 343 09:12:42 -55.369782 0.0002 BFGS: 344 09:12:42 -55.369782 0.0000 BFGS: 345 09:12:42 -55.369782 0.0000 BFGS: 346 09:12:42 -55.369782 0.0000 BFGS: 347 09:12:42 -55.369782 0.0000 BFGS: 348 09:12:42 -55.369782 0.0000 BFGS: 349 09:12:42 -55.369782 0.0000 BFGS: 350 09:12:42 -55.369782 0.0000 BFGS: 351 09:12:42 -55.369782 0.0000 BFGS: 352 09:12:42 -55.369782 0.0000 BFGS: 353 09:12:42 -55.369782 0.0000 BFGS: 354 09:12:42 -55.369782 0.0000 BFGS: 355 09:12:42 -55.369782 0.0000 Minimization converged after 355 steps. Maximum force component: 6.651337453458404e-09 eV/Angstrom Maximum stress component: 5.782043970083866e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.84108091e-01 6.20913986e-01 0.00000000e+00] [7.15891909e-01 3.79086014e-01 2.98352221e-34] [2.15891909e-01 1.20913986e-01 5.00000000e-01] [7.84108091e-01 8.79086014e-01 5.00000000e-01] [1.11241885e-50 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.59234528e-51 5.00000000e-01] [8.21981259e-01 7.06647003e-01 0.00000000e+00] [1.78018741e-01 2.93352997e-01 5.41893425e-36] [6.78018741e-01 2.06647003e-01 5.00000000e-01] [3.21981259e-01 7.93352997e-01 5.00000000e-01] [2.80872724e-01 9.54003280e-01 0.00000000e+00] [7.19127276e-01 4.59967195e-02 3.17456656e-36] [2.19127276e-01 4.54003280e-01 5.00000000e-01] [7.80872724e-01 5.45996720e-01 5.00000000e-01] [4.56848542e-01 2.25565072e-01 2.00154689e-01] [5.43151458e-01 7.74434928e-01 2.00154689e-01] [4.31514580e-02 7.25565072e-01 2.99845311e-01] [9.56848542e-01 2.74434928e-01 2.99845311e-01] [5.43151458e-01 7.74434928e-01 7.99845311e-01] [4.56848542e-01 2.25565072e-01 7.99845311e-01] [9.56848542e-01 2.74434928e-01 7.00154689e-01] [4.31514580e-02 7.25565072e-01 7.00154689e-01]] cellpar = Cell([[7.688513267008808, -1.8183154862101554e-35, 0.0], [2.723761250759567e-35, 6.714033065651055, 0.0], [0.0, 0.0, 3.8853665169179576]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.82372217e-09 -2.08158145e-09 0.00000000e+00] [ 4.82372217e-09 2.08158145e-09 0.00000000e+00] [ 4.82372217e-09 -2.08158145e-09 0.00000000e+00] [-4.82372217e-09 2.08158145e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.55664333e-10 -3.38599071e-09 -2.99317749e-33] [ 4.55664333e-10 3.38599071e-09 0.00000000e+00] [ 4.55664333e-10 -3.38599071e-09 1.12244156e-33] [-4.55664333e-10 3.38599071e-09 0.00000000e+00] [-4.43537047e-10 -5.70446194e-10 -1.49658874e-33] [ 4.43537047e-10 5.70446194e-10 0.00000000e+00] [ 4.43537047e-10 -5.70446194e-10 -7.48294372e-34] [-4.43537047e-10 5.70446194e-10 0.00000000e+00] [-1.63946423e-10 6.65133745e-09 5.26352059e-09] [ 1.63946423e-10 -6.65133745e-09 5.26352059e-09] [ 1.63946423e-10 6.65133745e-09 -5.26352059e-09] [-1.63946423e-10 -6.65133745e-09 -5.26352059e-09] [ 1.63946423e-10 -6.65133745e-09 -5.26352059e-09] [-1.63946423e-10 6.65133745e-09 -5.26352059e-09] [-1.63946423e-10 -6.65133745e-09 5.26352059e-09] [ 1.63946423e-10 6.65133745e-09 5.26352059e-09]] stress = [-5.78204397e-10 7.32522415e-11 2.75444557e-10 0.00000000e+00 0.00000000e+00 9.55112672e-34] energy per atom = -2.307074238293632 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0