element(s): ['Al', 'H'] AFLOW prototype label: AB3_oC48_63_ad_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y4', 'z4', '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: ['6.4616', '1.6953386', '1.0060976', '0.051318834', '0.71556475', '0.56448639', '0.29992095', '0.20798316', '0.69310352', '0.60116324', '0.94070871'] 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. ] [0.25 0.25 0. ] [0. 0.05131883 0.25 ] [0. 0.71556475 0.56448639] [0.29992095 0.20798316 0.25 ] [0.19310352 0.10116324 0.94070871]] spacegroup = 63 cell = [[6.4616, 0, 0], [0, 10.9546, 0], [0, 0, 6.501]] ========================================= Step Time Energy fmax BFGS: 0 12:32:14 -96.346508 0.762984 BFGS: 1 12:32:15 -96.608305 0.755089 BFGS: 2 12:32:15 -97.787074 0.712821 BFGS: 3 12:32:16 -98.913277 0.665957 BFGS: 4 12:32:16 -99.995503 0.629965 BFGS: 5 12:32:16 -101.040516 0.603081 BFGS: 6 12:32:17 -102.034845 0.567378 BFGS: 7 12:32:17 -102.970897 0.526704 BFGS: 8 12:32:18 -103.848535 0.484389 BFGS: 9 12:32:18 -104.665837 0.454094 BFGS: 10 12:32:19 -105.414753 0.430923 BFGS: 11 12:32:19 -106.087980 0.402725 BFGS: 12 12:32:19 -106.680959 0.369849 BFGS: 13 12:32:20 -107.187146 0.332756 BFGS: 14 12:32:20 -107.593548 0.291879 BFGS: 15 12:32:21 -107.894677 0.247642 BFGS: 16 12:32:21 -108.093645 0.200721 BFGS: 17 12:32:21 -108.196504 0.231557 BFGS: 18 12:32:22 -108.219598 0.256916 BFGS: 19 12:32:22 -108.234426 0.264618 BFGS: 20 12:32:22 -108.334469 0.298819 BFGS: 21 12:32:23 -108.425978 0.315177 BFGS: 22 12:32:23 -108.498538 0.318622 BFGS: 23 12:32:23 -108.556068 0.316175 BFGS: 24 12:32:24 -108.597832 0.311079 BFGS: 25 12:32:24 -108.623745 0.304933 BFGS: 26 12:32:25 -108.637367 0.298246 BFGS: 27 12:32:25 -108.646508 0.294276 BFGS: 28 12:32:25 -108.668114 0.287699 BFGS: 29 12:32:26 -108.692719 0.282382 BFGS: 30 12:32:26 -108.719424 0.278338 BFGS: 31 12:32:26 -108.747452 0.275415 BFGS: 32 12:32:27 -108.776235 0.273428 BFGS: 33 12:32:27 -108.805353 0.272198 BFGS: 34 12:32:27 -108.834483 0.271555 BFGS: 35 12:32:28 -108.863366 0.271342 BFGS: 36 12:32:28 -108.891794 0.271422 BFGS: 37 12:32:28 -108.919597 0.271671 BFGS: 38 12:32:29 -108.946638 0.271985 BFGS: 39 12:32:29 -108.972802 0.272277 BFGS: 40 12:32:29 -108.997993 0.272479 BFGS: 41 12:32:30 -109.022128 0.272536 BFGS: 42 12:32:30 -109.045134 0.272408 BFGS: 43 12:32:30 -109.066950 0.272067 BFGS: 44 12:32:31 -109.087522 0.271496 BFGS: 45 12:32:31 -109.106806 0.270684 BFGS: 46 12:32:31 -109.124773 0.269627 BFGS: 47 12:32:32 -109.141406 0.268324 BFGS: 48 12:32:32 -109.156702 0.266778 BFGS: 49 12:32:33 -109.170668 0.264964 BFGS: 50 12:32:33 -109.183338 0.262790 BFGS: 51 12:32:33 -109.194795 0.260104 BFGS: 52 12:32:34 -109.205156 0.256769 BFGS: 53 12:32:34 -109.214529 0.252771 BFGS: 54 12:32:35 -109.223050 0.248240 BFGS: 55 12:32:35 -109.231043 0.243398 BFGS: 56 12:32:35 -109.239133 0.238456 BFGS: 57 12:32:36 -109.248132 0.233549 BFGS: 58 12:32:36 -109.258711 0.228755 BFGS: 59 12:32:37 -109.271136 0.224127 BFGS: 60 12:32:37 -109.285327 0.219676 BFGS: 61 12:32:38 -109.301029 0.215382 BFGS: 62 12:32:38 -109.317936 0.211212 BFGS: 63 12:32:38 -109.335740 0.207134 BFGS: 64 12:32:39 -109.354156 0.203123 BFGS: 65 12:32:39 -109.372926 0.199158 BFGS: 66 12:32:39 -109.391819 0.195225 BFGS: 67 12:32:40 -109.410632 0.191312 BFGS: 68 12:32:40 -109.429190 0.187410 BFGS: 69 12:32:40 -109.447343 0.183514 BFGS: 70 12:32:41 -109.464970 0.179619 BFGS: 71 12:32:41 -109.481974 0.175722 BFGS: 72 12:32:42 -109.498283 0.171821 BFGS: 73 12:32:42 -109.513845 0.167915 BFGS: 74 12:32:42 -109.528630 0.164004 BFGS: 75 12:32:43 -109.542622 0.160090 BFGS: 76 12:32:43 -109.555820 0.156172 BFGS: 77 12:32:43 -109.568235 0.152254 BFGS: 78 12:32:44 -109.579888 0.154804 BFGS: 79 12:32:44 -109.590806 0.158281 BFGS: 80 12:32:45 -109.601025 0.161452 BFGS: 81 12:32:45 -109.610588 0.164348 BFGS: 82 12:32:45 -109.619540 0.166997 BFGS: 83 12:32:46 -109.627935 0.169424 BFGS: 84 12:32:46 -109.635831 0.171656 BFGS: 85 12:32:47 -109.643292 0.173713 BFGS: 86 12:32:47 -109.650387 0.175616 BFGS: 87 12:32:47 -109.657194 0.177381 BFGS: 88 12:32:47 -109.663797 0.179019 BFGS: 89 12:32:48 -109.670287 0.180535 BFGS: 90 12:32:48 -109.676763 0.181927 BFGS: 91 12:32:48 -109.683328 0.183177 BFGS: 92 12:32:49 -109.690090 0.184256 BFGS: 93 12:32:49 -109.697158 0.185111 BFGS: 94 12:32:49 -109.704635 0.185666 BFGS: 95 12:32:50 -109.712621 0.185815 BFGS: 96 12:32:50 -109.721204 0.185420 BFGS: 97 12:32:51 -109.730457 0.184307 BFGS: 98 12:32:51 -109.740438 0.182268 BFGS: 99 12:32:51 -109.751183 0.179058 BFGS: 100 12:32:52 -109.762710 0.174403 BFGS: 101 12:32:52 -109.775010 0.167997 BFGS: 102 12:32:52 -109.788053 0.159506 BFGS: 103 12:32:53 -109.801784 0.148559 BFGS: 104 12:32:53 -109.816125 0.148543 BFGS: 105 12:32:54 -109.830987 0.148986 BFGS: 106 12:32:54 -109.846265 0.148750 BFGS: 107 12:32:54 -109.861848 0.147586 BFGS: 108 12:32:55 -109.877579 0.144969 BFGS: 109 12:32:55 -109.893132 0.139370 BFGS: 110 12:32:55 -109.903209 0.130572 BFGS: 111 12:32:55 -109.909082 0.123433 BFGS: 112 12:32:56 -109.914460 0.116384 BFGS: 113 12:32:56 -109.917898 0.111298 BFGS: 114 12:32:56 -109.919950 0.108817 BFGS: 115 12:32:57 -109.922502 0.107571 BFGS: 116 12:32:57 -109.929302 0.106327 BFGS: 117 12:32:57 -109.936388 0.106256 BFGS: 118 12:32:58 -109.942454 0.106658 BFGS: 119 12:32:58 -109.948187 0.107263 BFGS: 120 12:32:59 -109.953685 0.107978 BFGS: 121 12:32:59 -109.958940 0.108754 BFGS: 122 12:32:59 -109.963923 0.109560 BFGS: 123 12:33:00 -109.968604 0.110375 BFGS: 124 12:33:00 -109.972955 0.111184 BFGS: 125 12:33:00 -109.976958 0.111974 BFGS: 126 12:33:01 -109.980606 0.112737 BFGS: 127 12:33:01 -109.983900 0.113466 BFGS: 128 12:33:02 -109.986851 0.114151 BFGS: 129 12:33:02 -109.989487 0.114787 BFGS: 130 12:33:02 -109.991845 0.115364 BFGS: 131 12:33:03 -109.993979 0.115872 BFGS: 132 12:33:03 -109.995960 0.116302 BFGS: 133 12:33:04 -109.997874 0.116642 BFGS: 134 12:33:04 -109.999816 0.116880 BFGS: 135 12:33:05 -110.001878 0.117009 BFGS: 136 12:33:05 -110.004140 0.117024 BFGS: 137 12:33:05 -110.006659 0.116925 BFGS: 138 12:33:06 -110.009474 0.116715 BFGS: 139 12:33:06 -110.012603 0.116402 BFGS: 140 12:33:07 -110.016052 0.115991 BFGS: 141 12:33:07 -110.019816 0.115489 BFGS: 142 12:33:07 -110.023887 0.114903 BFGS: 143 12:33:08 -110.028251 0.114239 BFGS: 144 12:33:08 -110.032891 0.113501 BFGS: 145 12:33:08 -110.037792 0.112693 BFGS: 146 12:33:09 -110.042934 0.111818 BFGS: 147 12:33:09 -110.048299 0.110879 BFGS: 148 12:33:10 -110.053867 0.109878 BFGS: 149 12:33:10 -110.059618 0.108816 BFGS: 150 12:33:10 -110.065531 0.107694 BFGS: 151 12:33:11 -110.071585 0.106512 BFGS: 152 12:33:11 -110.077756 0.105270 BFGS: 153 12:33:11 -110.084024 0.103969 BFGS: 154 12:33:12 -110.090364 0.102608 BFGS: 155 12:33:12 -110.096755 0.101186 BFGS: 156 12:33:12 -110.103172 0.099703 BFGS: 157 12:33:13 -110.109594 0.098158 BFGS: 158 12:33:13 -110.115998 0.096551 BFGS: 159 12:33:13 -110.122363 0.096094 BFGS: 160 12:33:14 -110.128666 0.095608 BFGS: 161 12:33:14 -110.134889 0.095085 BFGS: 162 12:33:15 -110.141011 0.094529 BFGS: 163 12:33:15 -110.147016 0.093942 BFGS: 164 12:33:15 -110.152885 0.093325 BFGS: 165 12:33:16 -110.158528 0.092689 BFGS: 166 12:33:16 -110.163941 0.092038 BFGS: 167 12:33:16 -110.169120 0.091373 BFGS: 168 12:33:17 -110.174065 0.090696 BFGS: 169 12:33:17 -110.178775 0.090008 BFGS: 170 12:33:17 -110.183252 0.089312 BFGS: 171 12:33:18 -110.187498 0.088608 BFGS: 172 12:33:18 -110.191515 0.087899 BFGS: 173 12:33:18 -110.195310 0.087184 BFGS: 174 12:33:18 -110.198888 0.086465 BFGS: 175 12:33:19 -110.202254 0.085741 BFGS: 176 12:33:19 -110.205418 0.085013 BFGS: 177 12:33:19 -110.208388 0.084281 BFGS: 178 12:33:20 -110.211174 0.083541 BFGS: 179 12:33:20 -110.213787 0.082792 BFGS: 180 12:33:20 -110.216239 0.082030 BFGS: 181 12:33:21 -110.218545 0.081252 BFGS: 182 12:33:21 -110.220718 0.080451 BFGS: 183 12:33:21 -110.222776 0.079623 BFGS: 184 12:33:22 -110.224737 0.078766 BFGS: 185 12:33:22 -110.226622 0.077877 BFGS: 186 12:33:22 -110.228454 0.076958 BFGS: 187 12:33:23 -110.230260 0.076014 BFGS: 188 12:33:23 -110.232069 0.075051 BFGS: 189 12:33:23 -110.233912 0.074079 BFGS: 190 12:33:24 -110.235821 0.073111 BFGS: 191 12:33:24 -110.237828 0.072158 BFGS: 192 12:33:24 -110.239960 0.071236 BFGS: 193 12:33:25 -110.242242 0.070358 BFGS: 194 12:33:25 -110.244693 0.069541 BFGS: 195 12:33:25 -110.247322 0.068800 BFGS: 196 12:33:26 -110.250135 0.068153 BFGS: 197 12:33:26 -110.253125 0.067612 BFGS: 198 12:33:26 -110.256280 0.067194 BFGS: 199 12:33:27 -110.259487 0.066916 BFGS: 200 12:33:27 -110.262688 0.066780 BFGS: 201 12:33:27 -110.265865 0.066779 BFGS: 202 12:33:28 -110.269003 0.066902 BFGS: 203 12:33:28 -110.272088 0.067138 BFGS: 204 12:33:29 -110.275113 0.067475 BFGS: 205 12:33:29 -110.278073 0.067898 BFGS: 206 12:33:29 -110.280966 0.068397 BFGS: 207 12:33:30 -110.283795 0.068959 BFGS: 208 12:33:30 -110.286562 0.069573 BFGS: 209 12:33:30 -110.289273 0.070232 BFGS: 210 12:33:31 -110.291933 0.070925 BFGS: 211 12:33:31 -110.294550 0.071645 BFGS: 212 12:33:31 -110.297129 0.072386 BFGS: 213 12:33:32 -110.299676 0.073141 BFGS: 214 12:33:32 -110.302197 0.073904 BFGS: 215 12:33:32 -110.304695 0.074669 BFGS: 216 12:33:32 -110.307170 0.075431 BFGS: 217 12:33:33 -110.309621 0.076184 BFGS: 218 12:33:33 -110.312040 0.076922 BFGS: 219 12:33:33 -110.314415 0.077637 BFGS: 220 12:33:34 -110.316725 0.078320 BFGS: 221 12:33:34 -110.318937 0.078959 BFGS: 222 12:33:34 -110.321001 0.079531 BFGS: 223 12:33:35 -110.322832 0.079992 BFGS: 224 12:33:35 -110.324201 0.080147 BFGS: 225 12:33:35 -110.324821 0.079692 BFGS: 226 12:33:35 -110.326538 0.078157 BFGS: 227 12:33:36 -110.328098 0.076737 BFGS: 228 12:33:36 -110.329774 0.075305 BFGS: 229 12:33:36 -110.331679 0.073777 BFGS: 230 12:33:37 -110.333903 0.072065 BFGS: 231 12:33:37 -110.336551 0.070045 BFGS: 232 12:33:37 -110.339786 0.067503 BFGS: 233 12:33:37 -110.343946 0.063941 BFGS: 234 12:33:38 -110.348403 0.059561 BFGS: 235 12:33:38 -110.351746 0.055997 BFGS: 236 12:33:39 -110.354588 0.053054 BFGS: 237 12:33:39 -110.357200 0.050560 BFGS: 238 12:33:39 -110.359228 0.048808 BFGS: 239 12:33:40 -110.360929 0.047460 BFGS: 240 12:33:40 -110.362437 0.046321 BFGS: 241 12:33:40 -110.363806 0.045289 BFGS: 242 12:33:41 -110.365061 0.044402 BFGS: 243 12:33:41 -110.366214 0.045973 BFGS: 244 12:33:41 -110.367268 0.047596 BFGS: 245 12:33:41 -110.368225 0.049283 BFGS: 246 12:33:41 -110.369086 0.051049 BFGS: 247 12:33:41 -110.369852 0.052912 BFGS: 248 12:33:41 -110.370529 0.054896 BFGS: 249 12:33:42 -110.371136 0.057043 BFGS: 250 12:33:42 -110.371722 0.059418 BFGS: 251 12:33:42 -110.372368 0.061872 BFGS: 252 12:33:42 -110.373196 0.064037 BFGS: 253 12:33:43 -110.374340 0.065828 BFGS: 254 12:33:43 -110.375860 0.067189 BFGS: 255 12:33:43 -110.377778 0.068078 BFGS: 256 12:33:43 -110.380088 0.068466 BFGS: 257 12:33:44 -110.382770 0.068334 BFGS: 258 12:33:44 -110.385791 0.067675 BFGS: 259 12:33:44 -110.389080 0.066499 BFGS: 260 12:33:45 -110.392151 0.065045 BFGS: 261 12:33:45 -110.395108 0.063364 BFGS: 262 12:33:45 -110.398007 0.061486 BFGS: 263 12:33:46 -110.400884 0.059432 BFGS: 264 12:33:46 -110.403764 0.057210 BFGS: 265 12:33:46 -110.406663 0.054828 BFGS: 266 12:33:46 -110.409596 0.052289 BFGS: 267 12:33:47 -110.412572 0.049593 BFGS: 268 12:33:47 -110.415602 0.046740 BFGS: 269 12:33:47 -110.418692 0.043728 BFGS: 270 12:33:48 -110.421849 0.040555 BFGS: 271 12:33:48 -110.425013 0.037287 BFGS: 272 12:33:49 -110.427936 0.034208 BFGS: 273 12:33:49 -110.430641 0.031333 BFGS: 274 12:33:49 -110.433148 0.028661 BFGS: 275 12:33:49 -110.435477 0.026189 BFGS: 276 12:33:50 -110.437645 0.023905 BFGS: 277 12:33:50 -110.439667 0.021794 BFGS: 278 12:33:50 -110.441555 0.021116 BFGS: 279 12:33:50 -110.443319 0.020635 BFGS: 280 12:33:51 -110.444967 0.020096 BFGS: 281 12:33:51 -110.446504 0.019505 BFGS: 282 12:33:51 -110.447935 0.018868 BFGS: 283 12:33:52 -110.449264 0.018191 BFGS: 284 12:33:52 -110.450492 0.017474 BFGS: 285 12:33:52 -110.451620 0.016721 BFGS: 286 12:33:53 -110.452649 0.015930 BFGS: 287 12:33:53 -110.453577 0.016030 BFGS: 288 12:33:53 -110.454402 0.016289 BFGS: 289 12:33:54 -110.455123 0.016519 BFGS: 290 12:33:54 -110.455738 0.016717 BFGS: 291 12:33:54 -110.456245 0.016875 BFGS: 292 12:33:54 -110.456647 0.016971 BFGS: 293 12:33:55 -110.456951 0.016960 BFGS: 294 12:33:55 -110.457174 0.016721 BFGS: 295 12:33:55 -110.457331 0.016257 BFGS: 296 12:33:56 -110.457516 0.015228 BFGS: 297 12:33:56 -110.457604 0.014402 BFGS: 298 12:33:56 -110.457675 0.013624 BFGS: 299 12:33:56 -110.457760 0.012809 BFGS: 300 12:33:57 -110.457921 0.011558 BFGS: 301 12:33:57 -110.458222 0.011753 BFGS: 302 12:33:57 -110.458672 0.012464 BFGS: 303 12:33:57 -110.459188 0.012486 BFGS: 304 12:33:57 -110.459811 0.012091 BFGS: 305 12:33:58 -110.460543 0.011410 BFGS: 306 12:33:58 -110.461374 0.010506 BFGS: 307 12:33:58 -110.462265 0.009436 BFGS: 308 12:33:59 -110.463192 0.008227 BFGS: 309 12:33:59 -110.464149 0.006871 BFGS: 310 12:33:59 -110.465142 0.005668 BFGS: 311 12:34:00 -110.466211 0.005373 BFGS: 312 12:34:00 -110.467137 0.006995 BFGS: 313 12:34:00 -110.467808 0.006975 BFGS: 314 12:34:00 -110.468156 0.004992 BFGS: 315 12:34:01 -110.468335 0.001634 BFGS: 316 12:34:01 -110.468365 0.001127 BFGS: 317 12:34:02 -110.468379 0.000491 BFGS: 318 12:34:02 -110.468382 0.000351 BFGS: 319 12:34:02 -110.468383 0.000165 BFGS: 320 12:34:03 -110.468384 0.000140 BFGS: 321 12:34:03 -110.468384 0.000159 BFGS: 322 12:34:03 -110.468385 0.000175 BFGS: 323 12:34:04 -110.468388 0.000303 BFGS: 324 12:34:04 -110.468432 0.000942 BFGS: 325 12:34:04 -110.468664 0.002238 BFGS: 326 12:34:05 -110.469667 0.005436 BFGS: 327 12:34:05 -110.471730 0.010082 BFGS: 328 12:34:05 -110.474383 0.013966 BFGS: 329 12:34:06 -110.475586 0.015750 BFGS: 330 12:34:06 -110.476548 0.014675 BFGS: 331 12:34:06 -110.477565 0.012093 BFGS: 332 12:34:07 -110.478429 0.008216 BFGS: 333 12:34:07 -110.478983 0.002416 BFGS: 334 12:34:07 -110.479050 0.001236 BFGS: 335 12:34:07 -110.479077 0.000709 BFGS: 336 12:34:08 -110.479082 0.000218 BFGS: 337 12:34:08 -110.479083 0.000127 BFGS: 338 12:34:08 -110.479083 0.000061 BFGS: 339 12:34:08 -110.479083 0.000034 BFGS: 340 12:34:08 -110.479083 0.000020 BFGS: 341 12:34:09 -110.479083 0.000002 BFGS: 342 12:34:09 -110.479083 0.000000 BFGS: 343 12:34:09 -110.479083 0.000000 BFGS: 344 12:34:10 -110.479083 0.000000 BFGS: 345 12:34:10 -110.479083 0.000000 Minimization converged after 345 steps. Maximum force component: 1.5926884148147584e-09 eV/Angstrom Maximum stress component: 3.1134411277380836e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', '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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 9.65918976e-35] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 4.86774076e-35] [0.00000000e+00 1.70413120e-01 2.50000000e-01] [5.45365094e-37 8.29586880e-01 7.50000000e-01] [5.00000000e-01 6.70413120e-01 2.50000000e-01] [5.00000000e-01 3.29586880e-01 7.50000000e-01] [0.00000000e+00 6.32605514e-01 5.07150099e-01] [9.95790221e-37 3.67394486e-01 7.15009905e-03] [1.71243928e-36 6.32605514e-01 9.92849901e-01] [7.26921000e-38 3.67394486e-01 4.92849901e-01] [5.00000000e-01 1.32605514e-01 5.07150099e-01] [5.00000000e-01 8.67394486e-01 7.15009905e-03] [5.00000000e-01 1.32605514e-01 9.92849901e-01] [5.00000000e-01 8.67394486e-01 4.92849901e-01] [3.20772399e-01 1.01274529e-01 2.50000000e-01] [6.79227601e-01 8.98725471e-01 7.50000000e-01] [6.79227601e-01 1.01274529e-01 2.50000000e-01] [3.20772399e-01 8.98725471e-01 7.50000000e-01] [8.20772399e-01 6.01274529e-01 2.50000000e-01] [1.79227601e-01 3.98725471e-01 7.50000000e-01] [1.79227601e-01 6.01274529e-01 2.50000000e-01] [8.20772399e-01 3.98725471e-01 7.50000000e-01] [2.92386327e-01 6.71716630e-02 8.98098381e-01] [7.07613673e-01 9.32828337e-01 3.98098381e-01] [7.07613673e-01 6.71716630e-02 6.01901619e-01] [2.92386327e-01 9.32828337e-01 1.01901619e-01] [7.92386327e-01 5.67171663e-01 8.98098381e-01] [2.07613673e-01 4.32828337e-01 3.98098381e-01] [2.07613673e-01 5.67171663e-01 6.01901619e-01] [7.92386327e-01 4.32828337e-01 1.01901619e-01] [7.07613673e-01 9.32828337e-01 1.01901619e-01] [2.92386327e-01 6.71716630e-02 6.01901619e-01] [2.92386327e-01 9.32828337e-01 3.98098381e-01] [7.07613673e-01 6.71716630e-02 8.98098381e-01] [2.07613673e-01 4.32828337e-01 1.01901619e-01] [7.92386327e-01 5.67171663e-01 6.01901619e-01] [7.92386327e-01 4.32828337e-01 3.98098381e-01] [2.07613673e-01 5.67171663e-01 8.98098381e-01]] cellpar = Cell([[6.871780010829513, 3.528075675005323e-37, 0.0], [4.061593075522808e-37, 11.723183345197025, 0.0], [0.0, 0.0, 5.186701498700511]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.27051842e-30 -3.17898660e-30 1.27862064e-31] [ 1.69402456e-31 1.15599513e-30 1.59827580e-31] [-2.54103684e-31 4.76847990e-30 -6.39310319e-32] [-1.01641474e-30 1.15599513e-30 -1.91793096e-31] [ 3.38804912e-31 4.33498173e-30 1.91793096e-31] [-8.47012281e-32 -4.47948112e-30 1.59827580e-31] [-3.38804912e-31 -1.15599513e-30 0.00000000e+00] [ 2.54103684e-31 1.44499391e-30 0.00000000e+00] [-4.23506141e-32 7.92462116e-10 0.00000000e+00] [ 4.23506141e-32 -7.92462116e-10 7.99137898e-33] [-2.11753070e-32 7.92462116e-10 0.00000000e+00] [ 2.11753070e-32 -7.92462116e-10 -7.99137898e-33] [ 4.94671299e-47 1.42779501e-09 4.39522523e-12] [-4.23506141e-32 -1.42779501e-09 4.39522523e-12] [ 4.94671299e-47 1.42779501e-09 -4.39522523e-12] [-4.94671299e-47 -1.42779501e-09 -4.39522523e-12] [ 4.94671299e-47 1.42779501e-09 4.39522523e-12] [-4.23506141e-32 -1.42779501e-09 4.39522523e-12] [ 4.94671299e-47 1.42779501e-09 -4.39522523e-12] [-2.11753070e-32 -1.42779501e-09 -4.39522523e-12] [-1.53766974e-10 1.59268841e-09 0.00000000e+00] [ 1.53766974e-10 -1.59268841e-09 0.00000000e+00] [ 1.53766974e-10 1.59268841e-09 0.00000000e+00] [-1.53766974e-10 -1.59268841e-09 -1.59827580e-32] [-1.53766974e-10 1.59268841e-09 0.00000000e+00] [ 1.53766974e-10 -1.59268841e-09 1.59827580e-32] [ 1.53766974e-10 1.59268841e-09 0.00000000e+00] [-1.53766974e-10 -1.59268841e-09 1.59827580e-32] [-5.51076464e-10 5.05147496e-10 -8.37263959e-10] [ 5.51076464e-10 -5.05147496e-10 -8.37263959e-10] [ 5.51076464e-10 5.05147496e-10 8.37263959e-10] [-5.51076464e-10 -5.05147496e-10 8.37263959e-10] [-5.51076464e-10 5.05147496e-10 -8.37263959e-10] [ 5.51076464e-10 -5.05147496e-10 -8.37263959e-10] [ 5.51076464e-10 5.05147496e-10 8.37263959e-10] [-5.51076464e-10 -5.05147496e-10 8.37263959e-10] [ 5.51076464e-10 -5.05147496e-10 8.37263959e-10] [-5.51076464e-10 5.05147496e-10 8.37263959e-10] [-5.51076464e-10 -5.05147496e-10 -8.37263959e-10] [ 5.51076464e-10 5.05147496e-10 -8.37263959e-10] [ 5.51076464e-10 -5.05147496e-10 8.37263959e-10] [-5.51076464e-10 5.05147496e-10 8.37263959e-10] [-5.51076464e-10 -5.05147496e-10 -8.37263959e-10] [ 5.51076464e-10 5.05147496e-10 -8.37263959e-10]] stress = [3.11344113e-10 2.14277719e-10 2.17542859e-10 0.00000000e+00 0.00000000e+00 3.82512528e-35] energy per atom = -2.3016475591499646 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0