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 15:50:21 -47.819102 1.191142 BFGS: 1 15:50:21 -47.993449 1.136820 BFGS: 2 15:50:21 -48.465757 0.972417 BFGS: 3 15:50:21 -48.880095 0.795464 BFGS: 4 15:50:21 -49.242589 0.620952 BFGS: 5 15:50:21 -49.564638 0.542267 BFGS: 6 15:50:21 -49.857356 0.533571 BFGS: 7 15:50:21 -50.128347 0.643080 BFGS: 8 15:50:21 -50.380161 0.734986 BFGS: 9 15:50:22 -50.613989 0.809174 BFGS: 10 15:50:22 -50.830790 0.865645 BFGS: 11 15:50:22 -51.030986 0.904243 BFGS: 12 15:50:22 -51.214461 0.924271 BFGS: 13 15:50:22 -51.380887 0.924151 BFGS: 14 15:50:22 -51.529846 0.900714 BFGS: 15 15:50:22 -51.660944 0.847521 BFGS: 16 15:50:22 -51.774280 0.750268 BFGS: 17 15:50:22 -51.867444 0.584781 BFGS: 18 15:50:22 -51.952189 0.451526 BFGS: 19 15:50:22 -52.025439 0.428085 BFGS: 20 15:50:22 -52.126605 0.435311 BFGS: 21 15:50:22 -52.184801 0.501760 BFGS: 22 15:50:22 -52.230793 0.459044 BFGS: 23 15:50:22 -52.278130 0.407016 BFGS: 24 15:50:22 -52.343068 0.348986 BFGS: 25 15:50:22 -52.429156 0.284656 BFGS: 26 15:50:22 -52.497788 0.245443 BFGS: 27 15:50:22 -52.550854 0.244949 BFGS: 28 15:50:22 -52.588397 0.244913 BFGS: 29 15:50:22 -52.611621 0.237317 BFGS: 30 15:50:22 -52.623516 0.221360 BFGS: 31 15:50:22 -52.641375 0.233621 BFGS: 32 15:50:22 -52.671773 0.248160 BFGS: 33 15:50:23 -52.710648 0.251757 BFGS: 34 15:50:23 -52.751780 0.246795 BFGS: 35 15:50:23 -52.788989 0.238263 BFGS: 36 15:50:23 -52.821755 0.228291 BFGS: 37 15:50:23 -52.850447 0.226235 BFGS: 38 15:50:23 -52.875259 0.253912 BFGS: 39 15:50:23 -52.896601 0.279625 BFGS: 40 15:50:23 -52.915129 0.302156 BFGS: 41 15:50:23 -52.931289 0.320207 BFGS: 42 15:50:23 -52.946531 0.330017 BFGS: 43 15:50:23 -52.966017 0.323627 BFGS: 44 15:50:23 -52.989731 0.294397 BFGS: 45 15:50:23 -53.016589 0.238630 BFGS: 46 15:50:23 -53.044445 0.149683 BFGS: 47 15:50:23 -53.068903 0.141794 BFGS: 48 15:50:23 -53.075957 0.156461 BFGS: 49 15:50:23 -53.080500 0.166823 BFGS: 50 15:50:23 -53.086281 0.175121 BFGS: 51 15:50:23 -53.094631 0.181163 BFGS: 52 15:50:23 -53.108292 0.184544 BFGS: 53 15:50:23 -53.121961 0.184721 BFGS: 54 15:50:23 -53.135780 0.183750 BFGS: 55 15:50:24 -53.150027 0.182203 BFGS: 56 15:50:24 -53.164561 0.180309 BFGS: 57 15:50:24 -53.179175 0.178177 BFGS: 58 15:50:24 -53.193662 0.175851 BFGS: 59 15:50:24 -53.207822 0.173306 BFGS: 60 15:50:24 -53.221458 0.170450 BFGS: 61 15:50:24 -53.234356 0.167221 BFGS: 62 15:50:24 -53.246295 0.163737 BFGS: 63 15:50:24 -53.257080 0.160307 BFGS: 64 15:50:24 -53.266574 0.157285 BFGS: 65 15:50:24 -53.274725 0.154931 BFGS: 66 15:50:24 -53.281568 0.153375 BFGS: 67 15:50:24 -53.287229 0.152692 BFGS: 68 15:50:24 -53.291942 0.152994 BFGS: 69 15:50:24 -53.296041 0.154461 BFGS: 70 15:50:24 -53.299899 0.157253 BFGS: 71 15:50:24 -53.303801 0.161376 BFGS: 72 15:50:24 -53.307871 0.166530 BFGS: 73 15:50:24 -53.313211 0.174653 BFGS: 74 15:50:24 -53.320468 0.183881 BFGS: 75 15:50:24 -53.329471 0.192795 BFGS: 76 15:50:25 -53.339512 0.200092 BFGS: 77 15:50:25 -53.349840 0.204232 BFGS: 78 15:50:25 -53.360066 0.206454 BFGS: 79 15:50:25 -53.370167 0.217837 BFGS: 80 15:50:25 -53.380300 0.233835 BFGS: 81 15:50:25 -53.390718 0.249606 BFGS: 82 15:50:25 -53.401674 0.264382 BFGS: 83 15:50:25 -53.413389 0.277781 BFGS: 84 15:50:25 -53.426038 0.289673 BFGS: 85 15:50:25 -53.439750 0.300055 BFGS: 86 15:50:25 -53.454603 0.308960 BFGS: 87 15:50:25 -53.470637 0.316410 BFGS: 88 15:50:25 -53.487855 0.322384 BFGS: 89 15:50:25 -53.506233 0.326796 BFGS: 90 15:50:25 -53.525720 0.329501 BFGS: 91 15:50:25 -53.546245 0.330315 BFGS: 92 15:50:25 -53.567722 0.329048 BFGS: 93 15:50:25 -53.590045 0.325537 BFGS: 94 15:50:25 -53.613093 0.319677 BFGS: 95 15:50:26 -53.636722 0.311426 BFGS: 96 15:50:26 -53.660767 0.300800 BFGS: 97 15:50:26 -53.685036 0.287858 BFGS: 98 15:50:26 -53.709310 0.272683 BFGS: 99 15:50:26 -53.733346 0.255383 BFGS: 100 15:50:26 -53.756877 0.236084 BFGS: 101 15:50:26 -53.779627 0.214948 BFGS: 102 15:50:26 -53.801317 0.192190 BFGS: 103 15:50:26 -53.821680 0.168105 BFGS: 104 15:50:26 -53.840483 0.162470 BFGS: 105 15:50:26 -53.857530 0.165210 BFGS: 106 15:50:26 -53.872571 0.166892 BFGS: 107 15:50:26 -53.885093 0.166116 BFGS: 108 15:50:26 -53.893986 0.158750 BFGS: 109 15:50:26 -53.897665 0.148559 BFGS: 110 15:50:26 -53.906512 0.116335 BFGS: 111 15:50:26 -53.912008 0.096401 BFGS: 112 15:50:26 -53.920373 0.099953 BFGS: 113 15:50:26 -53.933871 0.105584 BFGS: 114 15:50:26 -53.948984 0.153592 BFGS: 115 15:50:26 -53.961036 0.217820 BFGS: 116 15:50:26 -53.974118 0.254348 BFGS: 117 15:50:27 -53.994491 0.245728 BFGS: 118 15:50:27 -54.013565 0.211538 BFGS: 119 15:50:27 -54.032568 0.200916 BFGS: 120 15:50:27 -54.051166 0.192439 BFGS: 121 15:50:27 -54.067942 0.186568 BFGS: 122 15:50:27 -54.082863 0.186047 BFGS: 123 15:50:27 -54.099034 0.185382 BFGS: 124 15:50:27 -54.115978 0.185366 BFGS: 125 15:50:27 -54.133165 0.186231 BFGS: 126 15:50:27 -54.150686 0.188940 BFGS: 127 15:50:27 -54.167989 0.191651 BFGS: 128 15:50:27 -54.185061 0.193563 BFGS: 129 15:50:27 -54.201915 0.224294 BFGS: 130 15:50:27 -54.218556 0.257495 BFGS: 131 15:50:27 -54.235042 0.289451 BFGS: 132 15:50:27 -54.251484 0.320391 BFGS: 133 15:50:27 -54.268074 0.350594 BFGS: 134 15:50:27 -54.285081 0.380350 BFGS: 135 15:50:27 -54.302914 0.410080 BFGS: 136 15:50:27 -54.322676 0.440578 BFGS: 137 15:50:27 -54.344066 0.468107 BFGS: 138 15:50:27 -54.366101 0.486635 BFGS: 139 15:50:27 -54.389528 0.494248 BFGS: 140 15:50:27 -54.413858 0.494368 BFGS: 141 15:50:27 -54.437970 0.499131 BFGS: 142 15:50:27 -54.462559 0.506416 BFGS: 143 15:50:28 -54.487507 0.492636 BFGS: 144 15:50:28 -54.505492 0.451903 BFGS: 145 15:50:28 -54.516891 0.385389 BFGS: 146 15:50:28 -54.525287 0.335847 BFGS: 147 15:50:28 -54.538889 0.274712 BFGS: 148 15:50:28 -54.554161 0.222452 BFGS: 149 15:50:28 -54.571885 0.173482 BFGS: 150 15:50:28 -54.591553 0.153031 BFGS: 151 15:50:28 -54.605056 0.145898 BFGS: 152 15:50:28 -54.615397 0.145417 BFGS: 153 15:50:28 -54.623650 0.150318 BFGS: 154 15:50:28 -54.630527 0.154593 BFGS: 155 15:50:28 -54.636390 0.157813 BFGS: 156 15:50:28 -54.641601 0.159451 BFGS: 157 15:50:28 -54.646780 0.158208 BFGS: 158 15:50:28 -54.651498 0.154517 BFGS: 159 15:50:28 -54.656527 0.150702 BFGS: 160 15:50:28 -54.663618 0.146142 BFGS: 161 15:50:28 -54.673762 0.140708 BFGS: 162 15:50:28 -54.684913 0.135162 BFGS: 163 15:50:28 -54.693841 0.129750 BFGS: 164 15:50:28 -54.699787 0.123777 BFGS: 165 15:50:28 -54.703625 0.118194 BFGS: 166 15:50:28 -54.706489 0.112002 BFGS: 167 15:50:28 -54.709548 0.106618 BFGS: 168 15:50:28 -54.713285 0.105093 BFGS: 169 15:50:28 -54.717841 0.109075 BFGS: 170 15:50:28 -54.723007 0.117434 BFGS: 171 15:50:28 -54.728478 0.134292 BFGS: 172 15:50:28 -54.733735 0.163159 BFGS: 173 15:50:28 -54.738529 0.207635 BFGS: 174 15:50:29 -54.742514 0.232540 BFGS: 175 15:50:29 -54.750425 0.255026 BFGS: 176 15:50:29 -54.759881 0.249957 BFGS: 177 15:50:29 -54.770075 0.224389 BFGS: 178 15:50:29 -54.780187 0.186648 BFGS: 179 15:50:29 -54.789546 0.146078 BFGS: 180 15:50:29 -54.796956 0.112364 BFGS: 181 15:50:29 -54.803219 0.090561 BFGS: 182 15:50:29 -54.808696 0.090191 BFGS: 183 15:50:29 -54.813566 0.089557 BFGS: 184 15:50:29 -54.817924 0.088720 BFGS: 185 15:50:29 -54.821851 0.087778 BFGS: 186 15:50:29 -54.825441 0.086836 BFGS: 187 15:50:29 -54.828821 0.085958 BFGS: 188 15:50:29 -54.832143 0.085102 BFGS: 189 15:50:29 -54.836292 0.083078 BFGS: 190 15:50:29 -54.842582 0.084894 BFGS: 191 15:50:29 -54.851469 0.088231 BFGS: 192 15:50:29 -54.862301 0.091593 BFGS: 193 15:50:29 -54.873402 0.095114 BFGS: 194 15:50:29 -54.882280 0.099233 BFGS: 195 15:50:29 -54.888898 0.103026 BFGS: 196 15:50:29 -54.893523 0.105707 BFGS: 197 15:50:30 -54.897575 0.112333 BFGS: 198 15:50:30 -54.901440 0.117606 BFGS: 199 15:50:30 -54.905233 0.121961 BFGS: 200 15:50:30 -54.909002 0.125587 BFGS: 201 15:50:30 -54.912769 0.128604 BFGS: 202 15:50:30 -54.916547 0.131072 BFGS: 203 15:50:30 -54.920348 0.133033 BFGS: 204 15:50:30 -54.924182 0.134515 BFGS: 205 15:50:30 -54.928057 0.135540 BFGS: 206 15:50:30 -54.931983 0.136132 BFGS: 207 15:50:30 -54.935966 0.136314 BFGS: 208 15:50:30 -54.940009 0.136110 BFGS: 209 15:50:30 -54.944116 0.135544 BFGS: 210 15:50:30 -54.948285 0.134637 BFGS: 211 15:50:30 -54.952516 0.133415 BFGS: 212 15:50:30 -54.956805 0.131897 BFGS: 213 15:50:30 -54.961147 0.130103 BFGS: 214 15:50:30 -54.965538 0.128053 BFGS: 215 15:50:30 -54.969971 0.125764 BFGS: 216 15:50:30 -54.974439 0.123253 BFGS: 217 15:50:30 -54.978936 0.120537 BFGS: 218 15:50:30 -54.983454 0.117631 BFGS: 219 15:50:30 -54.987986 0.114553 BFGS: 220 15:50:30 -54.992527 0.113386 BFGS: 221 15:50:30 -54.997067 0.113052 BFGS: 222 15:50:31 -55.001601 0.112561 BFGS: 223 15:50:31 -55.006123 0.111913 BFGS: 224 15:50:31 -55.010626 0.111116 BFGS: 225 15:50:31 -55.015106 0.110169 BFGS: 226 15:50:31 -55.019556 0.109077 BFGS: 227 15:50:31 -55.023972 0.107844 BFGS: 228 15:50:31 -55.028351 0.106470 BFGS: 229 15:50:31 -55.032689 0.104959 BFGS: 230 15:50:31 -55.036983 0.103309 BFGS: 231 15:50:31 -55.041230 0.101526 BFGS: 232 15:50:31 -55.045427 0.099604 BFGS: 233 15:50:31 -55.049574 0.097549 BFGS: 234 15:50:31 -55.053668 0.095354 BFGS: 235 15:50:31 -55.057708 0.093021 BFGS: 236 15:50:31 -55.061692 0.090548 BFGS: 237 15:50:31 -55.065619 0.087933 BFGS: 238 15:50:31 -55.069486 0.085175 BFGS: 239 15:50:31 -55.073290 0.082273 BFGS: 240 15:50:31 -55.077029 0.079225 BFGS: 241 15:50:31 -55.080697 0.076035 BFGS: 242 15:50:31 -55.084290 0.072700 BFGS: 243 15:50:31 -55.087801 0.069228 BFGS: 244 15:50:31 -55.091223 0.065619 BFGS: 245 15:50:31 -55.094548 0.061880 BFGS: 246 15:50:31 -55.097766 0.058017 BFGS: 247 15:50:31 -55.100869 0.054038 BFGS: 248 15:50:32 -55.103846 0.050431 BFGS: 249 15:50:32 -55.106688 0.049100 BFGS: 250 15:50:32 -55.109386 0.047873 BFGS: 251 15:50:32 -55.111930 0.046627 BFGS: 252 15:50:32 -55.114315 0.045379 BFGS: 253 15:50:32 -55.116533 0.044150 BFGS: 254 15:50:32 -55.118579 0.042962 BFGS: 255 15:50:32 -55.120450 0.041833 BFGS: 256 15:50:32 -55.122141 0.040769 BFGS: 257 15:50:32 -55.123649 0.039752 BFGS: 258 15:50:32 -55.124969 0.044200 BFGS: 259 15:50:32 -55.126106 0.049127 BFGS: 260 15:50:32 -55.127086 0.054237 BFGS: 261 15:50:32 -55.127973 0.059612 BFGS: 262 15:50:32 -55.128940 0.065413 BFGS: 263 15:50:32 -55.130405 0.071720 BFGS: 264 15:50:32 -55.133218 0.077820 BFGS: 265 15:50:32 -55.139000 0.080812 BFGS: 266 15:50:32 -55.145550 0.075875 BFGS: 267 15:50:32 -55.151142 0.068353 BFGS: 268 15:50:32 -55.158728 0.055130 BFGS: 269 15:50:32 -55.164677 0.044683 BFGS: 270 15:50:32 -55.171107 0.041124 BFGS: 271 15:50:32 -55.175606 0.048241 BFGS: 272 15:50:32 -55.200124 0.055391 BFGS: 273 15:50:33 -55.225571 0.061894 BFGS: 274 15:50:33 -55.237383 0.068626 BFGS: 275 15:50:33 -55.243571 0.068779 BFGS: 276 15:50:33 -55.248212 0.067560 BFGS: 277 15:50:33 -55.252026 0.065890 BFGS: 278 15:50:33 -55.255300 0.064064 BFGS: 279 15:50:33 -55.258171 0.062193 BFGS: 280 15:50:33 -55.260716 0.060304 BFGS: 281 15:50:33 -55.262991 0.058440 BFGS: 282 15:50:33 -55.265027 0.059206 BFGS: 283 15:50:33 -55.266857 0.061650 BFGS: 284 15:50:33 -55.268498 0.064003 BFGS: 285 15:50:33 -55.269974 0.066424 BFGS: 286 15:50:33 -55.271295 0.068706 BFGS: 287 15:50:33 -55.272482 0.071085 BFGS: 288 15:50:33 -55.273542 0.073274 BFGS: 289 15:50:33 -55.274496 0.075577 BFGS: 290 15:50:33 -55.275350 0.077660 BFGS: 291 15:50:33 -55.276124 0.079835 BFGS: 292 15:50:33 -55.276827 0.081795 BFGS: 293 15:50:33 -55.277477 0.083787 BFGS: 294 15:50:33 -55.278089 0.085581 BFGS: 295 15:50:33 -55.278680 0.087340 BFGS: 296 15:50:33 -55.279266 0.088907 BFGS: 297 15:50:33 -55.279867 0.090377 BFGS: 298 15:50:34 -55.280498 0.091646 BFGS: 299 15:50:34 -55.281180 0.092764 BFGS: 300 15:50:34 -55.281929 0.093659 BFGS: 301 15:50:34 -55.282765 0.094352 BFGS: 302 15:50:34 -55.283708 0.094786 BFGS: 303 15:50:34 -55.284780 0.094958 BFGS: 304 15:50:34 -55.286007 0.094815 BFGS: 305 15:50:34 -55.287422 0.094328 BFGS: 306 15:50:34 -55.289065 0.093428 BFGS: 307 15:50:34 -55.290999 0.092046 BFGS: 308 15:50:34 -55.293312 0.090053 BFGS: 309 15:50:34 -55.296146 0.087262 BFGS: 310 15:50:34 -55.299745 0.083318 BFGS: 311 15:50:34 -55.303697 0.078686 BFGS: 312 15:50:34 -55.307306 0.074422 BFGS: 313 15:50:34 -55.310809 0.070437 BFGS: 314 15:50:34 -55.314303 0.068417 BFGS: 315 15:50:34 -55.317823 0.070581 BFGS: 316 15:50:34 -55.321376 0.071637 BFGS: 317 15:50:34 -55.324956 0.071738 BFGS: 318 15:50:34 -55.328553 0.071005 BFGS: 319 15:50:34 -55.332150 0.069544 BFGS: 320 15:50:34 -55.335728 0.067444 BFGS: 321 15:50:34 -55.339269 0.064785 BFGS: 322 15:50:34 -55.342750 0.061637 BFGS: 323 15:50:34 -55.346147 0.058064 BFGS: 324 15:50:35 -55.349436 0.054120 BFGS: 325 15:50:35 -55.352589 0.049851 BFGS: 326 15:50:35 -55.355580 0.045299 BFGS: 327 15:50:35 -55.358377 0.040498 BFGS: 328 15:50:35 -55.360949 0.035477 BFGS: 329 15:50:35 -55.363265 0.030262 BFGS: 330 15:50:35 -55.365289 0.024874 BFGS: 331 15:50:35 -55.366987 0.019333 BFGS: 332 15:50:35 -55.368321 0.013723 BFGS: 333 15:50:35 -55.369245 0.008774 BFGS: 334 15:50:35 -55.369700 0.003093 BFGS: 335 15:50:35 -55.369742 0.001780 BFGS: 336 15:50:35 -55.369761 0.001470 BFGS: 337 15:50:35 -55.369775 0.001338 BFGS: 338 15:50:35 -55.369779 0.001150 BFGS: 339 15:50:35 -55.369780 0.000648 BFGS: 340 15:50:35 -55.369781 0.000221 BFGS: 341 15:50:35 -55.369782 0.000261 BFGS: 342 15:50:35 -55.369782 0.000242 BFGS: 343 15:50:35 -55.369782 0.000168 BFGS: 344 15:50:35 -55.369782 0.000045 BFGS: 345 15:50:35 -55.369782 0.000020 BFGS: 346 15:50:35 -55.369782 0.000018 BFGS: 347 15:50:35 -55.369782 0.000010 BFGS: 348 15:50:35 -55.369782 0.000004 BFGS: 349 15:50:35 -55.369782 0.000003 BFGS: 350 15:50:35 -55.369782 0.000002 BFGS: 351 15:50:35 -55.369782 0.000001 BFGS: 352 15:50:35 -55.369782 0.000000 BFGS: 353 15:50:35 -55.369782 0.000000 BFGS: 354 15:50:36 -55.369782 0.000000 BFGS: 355 15:50:36 -55.369782 0.000000 Minimization converged after 355 steps. Maximum force component: 6.488086826570583e-09 eV/Angstrom Maximum stress component: 5.863436682807018e-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 6.73609691e-35] [7.15891909e-01 3.79086014e-01 6.06966508e-35] [2.15891909e-01 1.20913986e-01 5.00000000e-01] [7.84108091e-01 8.79086014e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [8.21981259e-01 7.06647003e-01 3.54925826e-36] [1.78018741e-01 2.93352997e-01 0.00000000e+00] [6.78018741e-01 2.06647003e-01 5.00000000e-01] [3.21981259e-01 7.93352997e-01 5.00000000e-01] [2.80872724e-01 9.54003280e-01 2.34672983e-36] [7.19127276e-01 4.59967196e-02 0.00000000e+00] [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([[7.688513266872389, 7.102042270278895e-37, 0.0], [6.640806796468919e-36, 6.7140330663675, 0.0], [0.0, 0.0, 3.8853665166539293]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.62999560e-09 -2.12784475e-09 0.00000000e+00] [ 4.62999560e-09 2.12784475e-09 -1.19727100e-32] [ 4.62999560e-09 -2.12784475e-09 0.00000000e+00] [-4.62999560e-09 2.12784475e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.24408052e-10 -3.33418344e-09 0.00000000e+00] [ 5.24408052e-10 3.33418344e-09 0.00000000e+00] [ 5.24408052e-10 -3.33418344e-09 -2.99317749e-33] [-5.24408052e-10 3.33418344e-09 0.00000000e+00] [-3.43940115e-10 -4.95957201e-10 0.00000000e+00] [ 3.43940115e-10 4.95957201e-10 -1.12244156e-33] [ 3.43940115e-10 -4.95957201e-10 0.00000000e+00] [-3.43940115e-10 4.95957201e-10 0.00000000e+00] [-9.25734296e-11 6.48808683e-09 5.04552295e-09] [ 9.25734296e-11 -6.48808683e-09 5.04552295e-09] [ 9.25734296e-11 6.48808683e-09 -5.04552295e-09] [-9.25734296e-11 -6.48808683e-09 -5.04552295e-09] [ 9.25734296e-11 -6.48808683e-09 -5.04552295e-09] [-9.25734296e-11 6.48808683e-09 -5.04552295e-09] [-9.25734296e-11 -6.48808683e-09 5.04552295e-09] [ 9.25734296e-11 6.48808683e-09 5.04552295e-09]] stress = [-5.86343668e-10 8.18196151e-11 2.70429162e-10 0.00000000e+00 0.00000000e+00 6.41661791e-46] energy per atom = -2.307074238293635 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0