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 11:44:03 -47.819102 1.191142 BFGS: 1 11:44:03 -47.993449 1.136820 BFGS: 2 11:44:03 -48.465757 0.972417 BFGS: 3 11:44:03 -48.880095 0.795464 BFGS: 4 11:44:03 -49.242589 0.620952 BFGS: 5 11:44:03 -49.564638 0.542267 BFGS: 6 11:44:03 -49.857356 0.533571 BFGS: 7 11:44:03 -50.128347 0.643080 BFGS: 8 11:44:03 -50.380161 0.734986 BFGS: 9 11:44:03 -50.613989 0.809174 BFGS: 10 11:44:03 -50.830790 0.865645 BFGS: 11 11:44:03 -51.030986 0.904243 BFGS: 12 11:44:03 -51.214461 0.924271 BFGS: 13 11:44:03 -51.380887 0.924151 BFGS: 14 11:44:03 -51.529846 0.900714 BFGS: 15 11:44:03 -51.660944 0.847521 BFGS: 16 11:44:03 -51.774280 0.750268 BFGS: 17 11:44:03 -51.867444 0.584781 BFGS: 18 11:44:03 -51.952189 0.451526 BFGS: 19 11:44:03 -52.025439 0.428085 BFGS: 20 11:44:04 -52.126605 0.435311 BFGS: 21 11:44:04 -52.184801 0.501760 BFGS: 22 11:44:04 -52.230793 0.459044 BFGS: 23 11:44:04 -52.278130 0.407016 BFGS: 24 11:44:04 -52.343068 0.348986 BFGS: 25 11:44:04 -52.429156 0.284656 BFGS: 26 11:44:04 -52.497788 0.245443 BFGS: 27 11:44:04 -52.550854 0.244949 BFGS: 28 11:44:04 -52.588397 0.244913 BFGS: 29 11:44:04 -52.611621 0.237317 BFGS: 30 11:44:04 -52.623516 0.221360 BFGS: 31 11:44:04 -52.641375 0.233621 BFGS: 32 11:44:04 -52.671773 0.248160 BFGS: 33 11:44:04 -52.710648 0.251757 BFGS: 34 11:44:04 -52.751780 0.246795 BFGS: 35 11:44:04 -52.788989 0.238263 BFGS: 36 11:44:04 -52.821755 0.228291 BFGS: 37 11:44:04 -52.850447 0.226235 BFGS: 38 11:44:04 -52.875259 0.253912 BFGS: 39 11:44:04 -52.896601 0.279625 BFGS: 40 11:44:04 -52.915129 0.302156 BFGS: 41 11:44:04 -52.931289 0.320207 BFGS: 42 11:44:04 -52.946531 0.330017 BFGS: 43 11:44:04 -52.966017 0.323627 BFGS: 44 11:44:04 -52.989731 0.294397 BFGS: 45 11:44:04 -53.016589 0.238630 BFGS: 46 11:44:04 -53.044445 0.149683 BFGS: 47 11:44:04 -53.068903 0.141794 BFGS: 48 11:44:04 -53.075957 0.156461 BFGS: 49 11:44:04 -53.080500 0.166823 BFGS: 50 11:44:04 -53.086281 0.175121 BFGS: 51 11:44:04 -53.094631 0.181163 BFGS: 52 11:44:04 -53.108292 0.184544 BFGS: 53 11:44:04 -53.121961 0.184721 BFGS: 54 11:44:04 -53.135780 0.183750 BFGS: 55 11:44:04 -53.150027 0.182203 BFGS: 56 11:44:04 -53.164561 0.180309 BFGS: 57 11:44:04 -53.179175 0.178177 BFGS: 58 11:44:04 -53.193662 0.175851 BFGS: 59 11:44:04 -53.207822 0.173306 BFGS: 60 11:44:04 -53.221458 0.170450 BFGS: 61 11:44:04 -53.234356 0.167221 BFGS: 62 11:44:04 -53.246295 0.163737 BFGS: 63 11:44:04 -53.257080 0.160307 BFGS: 64 11:44:04 -53.266574 0.157285 BFGS: 65 11:44:04 -53.274725 0.154931 BFGS: 66 11:44:04 -53.281568 0.153375 BFGS: 67 11:44:04 -53.287229 0.152692 BFGS: 68 11:44:04 -53.291942 0.152994 BFGS: 69 11:44:04 -53.296041 0.154461 BFGS: 70 11:44:04 -53.299899 0.157253 BFGS: 71 11:44:04 -53.303801 0.161376 BFGS: 72 11:44:04 -53.307871 0.166530 BFGS: 73 11:44:04 -53.313211 0.174653 BFGS: 74 11:44:04 -53.320468 0.183881 BFGS: 75 11:44:04 -53.329471 0.192795 BFGS: 76 11:44:04 -53.339512 0.200092 BFGS: 77 11:44:04 -53.349840 0.204232 BFGS: 78 11:44:04 -53.360066 0.206454 BFGS: 79 11:44:04 -53.370167 0.217837 BFGS: 80 11:44:04 -53.380300 0.233835 BFGS: 81 11:44:04 -53.390718 0.249606 BFGS: 82 11:44:04 -53.401674 0.264382 BFGS: 83 11:44:04 -53.413389 0.277781 BFGS: 84 11:44:04 -53.426038 0.289673 BFGS: 85 11:44:04 -53.439750 0.300055 BFGS: 86 11:44:04 -53.454603 0.308960 BFGS: 87 11:44:04 -53.470637 0.316410 BFGS: 88 11:44:04 -53.487855 0.322384 BFGS: 89 11:44:04 -53.506233 0.326796 BFGS: 90 11:44:04 -53.525720 0.329501 BFGS: 91 11:44:04 -53.546245 0.330315 BFGS: 92 11:44:04 -53.567722 0.329048 BFGS: 93 11:44:04 -53.590045 0.325537 BFGS: 94 11:44:04 -53.613093 0.319677 BFGS: 95 11:44:04 -53.636722 0.311426 BFGS: 96 11:44:04 -53.660767 0.300800 BFGS: 97 11:44:04 -53.685036 0.287858 BFGS: 98 11:44:04 -53.709310 0.272683 BFGS: 99 11:44:04 -53.733346 0.255383 BFGS: 100 11:44:04 -53.756877 0.236084 BFGS: 101 11:44:04 -53.779627 0.214948 BFGS: 102 11:44:04 -53.801317 0.192190 BFGS: 103 11:44:04 -53.821680 0.168105 BFGS: 104 11:44:04 -53.840483 0.162470 BFGS: 105 11:44:04 -53.857530 0.165210 BFGS: 106 11:44:04 -53.872571 0.166892 BFGS: 107 11:44:04 -53.885093 0.166116 BFGS: 108 11:44:04 -53.893986 0.158750 BFGS: 109 11:44:04 -53.897665 0.148559 BFGS: 110 11:44:05 -53.906512 0.116335 BFGS: 111 11:44:05 -53.912008 0.096401 BFGS: 112 11:44:05 -53.920373 0.099953 BFGS: 113 11:44:05 -53.933871 0.105584 BFGS: 114 11:44:05 -53.948984 0.153592 BFGS: 115 11:44:05 -53.961036 0.217820 BFGS: 116 11:44:05 -53.974118 0.254348 BFGS: 117 11:44:05 -53.994491 0.245728 BFGS: 118 11:44:05 -54.013565 0.211538 BFGS: 119 11:44:05 -54.032568 0.200916 BFGS: 120 11:44:05 -54.051166 0.192439 BFGS: 121 11:44:05 -54.067942 0.186568 BFGS: 122 11:44:05 -54.082863 0.186047 BFGS: 123 11:44:05 -54.099034 0.185382 BFGS: 124 11:44:05 -54.115978 0.185366 BFGS: 125 11:44:05 -54.133165 0.186231 BFGS: 126 11:44:05 -54.150686 0.188940 BFGS: 127 11:44:05 -54.167989 0.191651 BFGS: 128 11:44:05 -54.185061 0.193563 BFGS: 129 11:44:05 -54.201915 0.224294 BFGS: 130 11:44:05 -54.218556 0.257495 BFGS: 131 11:44:05 -54.235042 0.289451 BFGS: 132 11:44:05 -54.251484 0.320391 BFGS: 133 11:44:05 -54.268074 0.350594 BFGS: 134 11:44:05 -54.285081 0.380350 BFGS: 135 11:44:05 -54.302914 0.410080 BFGS: 136 11:44:05 -54.322676 0.440578 BFGS: 137 11:44:05 -54.344066 0.468107 BFGS: 138 11:44:05 -54.366101 0.486636 BFGS: 139 11:44:05 -54.389527 0.494248 BFGS: 140 11:44:05 -54.413857 0.494368 BFGS: 141 11:44:05 -54.437970 0.499132 BFGS: 142 11:44:05 -54.462559 0.506417 BFGS: 143 11:44:05 -54.487507 0.492636 BFGS: 144 11:44:05 -54.505491 0.451903 BFGS: 145 11:44:05 -54.516891 0.385389 BFGS: 146 11:44:05 -54.525287 0.335848 BFGS: 147 11:44:05 -54.538889 0.274712 BFGS: 148 11:44:05 -54.554161 0.222453 BFGS: 149 11:44:05 -54.571885 0.173482 BFGS: 150 11:44:05 -54.591553 0.153031 BFGS: 151 11:44:05 -54.605056 0.145898 BFGS: 152 11:44:05 -54.615397 0.145417 BFGS: 153 11:44:05 -54.623650 0.150319 BFGS: 154 11:44:05 -54.630527 0.154593 BFGS: 155 11:44:05 -54.636390 0.157813 BFGS: 156 11:44:05 -54.641601 0.159451 BFGS: 157 11:44:05 -54.646780 0.158208 BFGS: 158 11:44:05 -54.651498 0.154517 BFGS: 159 11:44:05 -54.656527 0.150702 BFGS: 160 11:44:05 -54.663618 0.146142 BFGS: 161 11:44:05 -54.673762 0.140708 BFGS: 162 11:44:05 -54.684913 0.135162 BFGS: 163 11:44:05 -54.693841 0.129751 BFGS: 164 11:44:05 -54.699787 0.123777 BFGS: 165 11:44:05 -54.703625 0.118194 BFGS: 166 11:44:05 -54.706489 0.112002 BFGS: 167 11:44:05 -54.709548 0.106618 BFGS: 168 11:44:05 -54.713285 0.105093 BFGS: 169 11:44:05 -54.717841 0.109075 BFGS: 170 11:44:05 -54.723007 0.117434 BFGS: 171 11:44:05 -54.728478 0.134292 BFGS: 172 11:44:05 -54.733735 0.163159 BFGS: 173 11:44:05 -54.738529 0.207636 BFGS: 174 11:44:05 -54.742514 0.232540 BFGS: 175 11:44:05 -54.750425 0.255026 BFGS: 176 11:44:05 -54.759881 0.249956 BFGS: 177 11:44:05 -54.770075 0.224387 BFGS: 178 11:44:05 -54.780187 0.186645 BFGS: 179 11:44:05 -54.789546 0.146074 BFGS: 180 11:44:05 -54.796955 0.112361 BFGS: 181 11:44:05 -54.803218 0.090560 BFGS: 182 11:44:05 -54.808696 0.090191 BFGS: 183 11:44:05 -54.813566 0.089557 BFGS: 184 11:44:05 -54.817924 0.088720 BFGS: 185 11:44:05 -54.821851 0.087778 BFGS: 186 11:44:05 -54.825441 0.086836 BFGS: 187 11:44:05 -54.828821 0.085958 BFGS: 188 11:44:05 -54.832143 0.085102 BFGS: 189 11:44:05 -54.836292 0.083078 BFGS: 190 11:44:05 -54.842583 0.084894 BFGS: 191 11:44:06 -54.851470 0.088231 BFGS: 192 11:44:06 -54.862304 0.091594 BFGS: 193 11:44:06 -54.873404 0.095115 BFGS: 194 11:44:06 -54.882282 0.099234 BFGS: 195 11:44:06 -54.888899 0.103026 BFGS: 196 11:44:06 -54.893524 0.105707 BFGS: 197 11:44:06 -54.897576 0.112332 BFGS: 198 11:44:06 -54.901441 0.117605 BFGS: 199 11:44:06 -54.905234 0.121960 BFGS: 200 11:44:06 -54.909003 0.125586 BFGS: 201 11:44:06 -54.912769 0.128603 BFGS: 202 11:44:06 -54.916548 0.131071 BFGS: 203 11:44:06 -54.920349 0.133032 BFGS: 204 11:44:06 -54.924182 0.134514 BFGS: 205 11:44:06 -54.928057 0.135540 BFGS: 206 11:44:06 -54.931983 0.136132 BFGS: 207 11:44:06 -54.935966 0.136314 BFGS: 208 11:44:06 -54.940009 0.136110 BFGS: 209 11:44:06 -54.944115 0.135544 BFGS: 210 11:44:06 -54.948285 0.134638 BFGS: 211 11:44:06 -54.952515 0.133415 BFGS: 212 11:44:06 -54.956804 0.131897 BFGS: 213 11:44:06 -54.961146 0.130104 BFGS: 214 11:44:06 -54.965537 0.128053 BFGS: 215 11:44:06 -54.969969 0.125765 BFGS: 216 11:44:06 -54.974438 0.123254 BFGS: 217 11:44:06 -54.978934 0.120538 BFGS: 218 11:44:06 -54.983453 0.117633 BFGS: 219 11:44:06 -54.987985 0.114554 BFGS: 220 11:44:06 -54.992525 0.113390 BFGS: 221 11:44:06 -54.997066 0.113056 BFGS: 222 11:44:06 -55.001600 0.112565 BFGS: 223 11:44:06 -55.006122 0.111918 BFGS: 224 11:44:06 -55.010625 0.111120 BFGS: 225 11:44:06 -55.015105 0.110173 BFGS: 226 11:44:06 -55.019555 0.109082 BFGS: 227 11:44:06 -55.023972 0.107849 BFGS: 228 11:44:06 -55.028351 0.106475 BFGS: 229 11:44:06 -55.032689 0.104964 BFGS: 230 11:44:06 -55.036982 0.103314 BFGS: 231 11:44:06 -55.041229 0.101531 BFGS: 232 11:44:06 -55.045427 0.099609 BFGS: 233 11:44:06 -55.049574 0.097553 BFGS: 234 11:44:06 -55.053668 0.095358 BFGS: 235 11:44:06 -55.057708 0.093026 BFGS: 236 11:44:06 -55.061692 0.090552 BFGS: 237 11:44:06 -55.065619 0.087938 BFGS: 238 11:44:06 -55.069486 0.085179 BFGS: 239 11:44:06 -55.073291 0.082277 BFGS: 240 11:44:07 -55.077029 0.079229 BFGS: 241 11:44:07 -55.080698 0.076038 BFGS: 242 11:44:07 -55.084291 0.072703 BFGS: 243 11:44:07 -55.087802 0.069231 BFGS: 244 11:44:07 -55.091224 0.065621 BFGS: 245 11:44:07 -55.094549 0.061882 BFGS: 246 11:44:07 -55.097768 0.058019 BFGS: 247 11:44:07 -55.100870 0.054040 BFGS: 248 11:44:07 -55.103847 0.050427 BFGS: 249 11:44:07 -55.106689 0.049099 BFGS: 250 11:44:07 -55.109387 0.047873 BFGS: 251 11:44:07 -55.111932 0.046626 BFGS: 252 11:44:07 -55.114316 0.045378 BFGS: 253 11:44:07 -55.116534 0.044150 BFGS: 254 11:44:07 -55.118580 0.042961 BFGS: 255 11:44:07 -55.120451 0.041833 BFGS: 256 11:44:07 -55.122142 0.040768 BFGS: 257 11:44:07 -55.123650 0.039752 BFGS: 258 11:44:07 -55.124970 0.044203 BFGS: 259 11:44:07 -55.126107 0.049129 BFGS: 260 11:44:07 -55.127086 0.054240 BFGS: 261 11:44:07 -55.127973 0.059615 BFGS: 262 11:44:07 -55.128940 0.065416 BFGS: 263 11:44:07 -55.130406 0.071724 BFGS: 264 11:44:07 -55.133221 0.077824 BFGS: 265 11:44:07 -55.139005 0.080812 BFGS: 266 11:44:07 -55.145558 0.075870 BFGS: 267 11:44:07 -55.151154 0.068342 BFGS: 268 11:44:07 -55.158738 0.055126 BFGS: 269 11:44:07 -55.164690 0.044685 BFGS: 270 11:44:07 -55.171128 0.041178 BFGS: 271 11:44:07 -55.175619 0.048119 BFGS: 272 11:44:07 -55.200105 0.055318 BFGS: 273 11:44:07 -55.225546 0.061758 BFGS: 274 11:44:07 -55.237351 0.068425 BFGS: 275 11:44:07 -55.243540 0.068554 BFGS: 276 11:44:07 -55.248183 0.067338 BFGS: 277 11:44:07 -55.251998 0.065678 BFGS: 278 11:44:07 -55.255274 0.063871 BFGS: 279 11:44:07 -55.258146 0.062014 BFGS: 280 11:44:07 -55.260694 0.060147 BFGS: 281 11:44:07 -55.262970 0.058296 BFGS: 282 11:44:07 -55.265009 0.059273 BFGS: 283 11:44:07 -55.266840 0.061687 BFGS: 284 11:44:07 -55.268483 0.064053 BFGS: 285 11:44:07 -55.269959 0.066438 BFGS: 286 11:44:07 -55.271283 0.068742 BFGS: 287 11:44:07 -55.272470 0.071079 BFGS: 288 11:44:07 -55.273533 0.073292 BFGS: 289 11:44:07 -55.274488 0.075562 BFGS: 290 11:44:07 -55.275345 0.077650 BFGS: 291 11:44:07 -55.276120 0.079824 BFGS: 292 11:44:07 -55.276824 0.081761 BFGS: 293 11:44:07 -55.277474 0.083783 BFGS: 294 11:44:07 -55.278084 0.085544 BFGS: 295 11:44:07 -55.278672 0.087338 BFGS: 296 11:44:07 -55.279254 0.088883 BFGS: 297 11:44:07 -55.279851 0.090380 BFGS: 298 11:44:08 -55.280478 0.091639 BFGS: 299 11:44:08 -55.281156 0.092774 BFGS: 300 11:44:08 -55.281903 0.093667 BFGS: 301 11:44:08 -55.282737 0.094371 BFGS: 302 11:44:08 -55.283679 0.094806 BFGS: 303 11:44:08 -55.284752 0.094987 BFGS: 304 11:44:08 -55.285979 0.094846 BFGS: 305 11:44:08 -55.287394 0.094366 BFGS: 306 11:44:08 -55.289039 0.093470 BFGS: 307 11:44:08 -55.290973 0.092094 BFGS: 308 11:44:08 -55.293284 0.090105 BFGS: 309 11:44:08 -55.296116 0.087315 BFGS: 310 11:44:08 -55.299715 0.083363 BFGS: 311 11:44:08 -55.303667 0.078712 BFGS: 312 11:44:08 -55.307273 0.074432 BFGS: 313 11:44:08 -55.310773 0.070435 BFGS: 314 11:44:08 -55.314265 0.068372 BFGS: 315 11:44:08 -55.317783 0.070552 BFGS: 316 11:44:08 -55.321335 0.071623 BFGS: 317 11:44:08 -55.324916 0.071736 BFGS: 318 11:44:08 -55.328512 0.071015 BFGS: 319 11:44:08 -55.332109 0.069563 BFGS: 320 11:44:08 -55.335687 0.067471 BFGS: 321 11:44:08 -55.339227 0.064817 BFGS: 322 11:44:08 -55.342708 0.061674 BFGS: 323 11:44:08 -55.346105 0.058104 BFGS: 324 11:44:08 -55.349393 0.054162 BFGS: 325 11:44:08 -55.352547 0.049895 BFGS: 326 11:44:08 -55.355538 0.045345 BFGS: 327 11:44:08 -55.358337 0.040547 BFGS: 328 11:44:08 -55.360912 0.035529 BFGS: 329 11:44:08 -55.363230 0.030318 BFGS: 330 11:44:08 -55.365259 0.024935 BFGS: 331 11:44:08 -55.366962 0.019400 BFGS: 332 11:44:08 -55.368302 0.013768 BFGS: 333 11:44:08 -55.369234 0.008855 BFGS: 334 11:44:08 -55.369696 0.003212 BFGS: 335 11:44:08 -55.369741 0.001807 BFGS: 336 11:44:08 -55.369760 0.001480 BFGS: 337 11:44:08 -55.369775 0.001355 BFGS: 338 11:44:08 -55.369779 0.001170 BFGS: 339 11:44:08 -55.369780 0.000661 BFGS: 340 11:44:08 -55.369781 0.000223 BFGS: 341 11:44:08 -55.369782 0.000263 BFGS: 342 11:44:08 -55.369782 0.000252 BFGS: 343 11:44:08 -55.369782 0.000170 BFGS: 344 11:44:08 -55.369782 0.000044 BFGS: 345 11:44:08 -55.369782 0.000021 BFGS: 346 11:44:08 -55.369782 0.000018 BFGS: 347 11:44:08 -55.369782 0.000011 BFGS: 348 11:44:08 -55.369782 0.000004 BFGS: 349 11:44:08 -55.369782 0.000003 BFGS: 350 11:44:08 -55.369782 0.000002 BFGS: 351 11:44:08 -55.369782 0.000001 BFGS: 352 11:44:08 -55.369782 0.000000 BFGS: 353 11:44:08 -55.369782 0.000000 BFGS: 354 11:44:08 -55.369782 0.000000 BFGS: 355 11:44:08 -55.369782 0.000000 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