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 16:45:23 -96.346508 0.762984 BFGS: 1 16:45:23 -96.608305 0.755089 BFGS: 2 16:45:23 -97.787074 0.712821 BFGS: 3 16:45:23 -98.913277 0.665957 BFGS: 4 16:45:23 -99.995503 0.629965 BFGS: 5 16:45:23 -101.040516 0.603081 BFGS: 6 16:45:23 -102.034845 0.567378 BFGS: 7 16:45:24 -102.970897 0.526704 BFGS: 8 16:45:24 -103.848535 0.484389 BFGS: 9 16:45:24 -104.665837 0.454094 BFGS: 10 16:45:24 -105.414753 0.430923 BFGS: 11 16:45:24 -106.087980 0.402725 BFGS: 12 16:45:24 -106.680959 0.369849 BFGS: 13 16:45:25 -107.187146 0.332756 BFGS: 14 16:45:25 -107.593548 0.291879 BFGS: 15 16:45:25 -107.894677 0.247642 BFGS: 16 16:45:25 -108.093645 0.200721 BFGS: 17 16:45:25 -108.196504 0.231557 BFGS: 18 16:45:25 -108.219598 0.256916 BFGS: 19 16:45:26 -108.234426 0.264618 BFGS: 20 16:45:26 -108.334469 0.298819 BFGS: 21 16:45:26 -108.425978 0.315177 BFGS: 22 16:45:26 -108.498538 0.318622 BFGS: 23 16:45:27 -108.556068 0.316175 BFGS: 24 16:45:27 -108.597832 0.311079 BFGS: 25 16:45:27 -108.623745 0.304933 BFGS: 26 16:45:27 -108.637367 0.298246 BFGS: 27 16:45:28 -108.646508 0.294276 BFGS: 28 16:45:28 -108.668114 0.287699 BFGS: 29 16:45:29 -108.692719 0.282382 BFGS: 30 16:45:29 -108.719424 0.278338 BFGS: 31 16:45:31 -108.747452 0.275415 BFGS: 32 16:45:32 -108.776235 0.273428 BFGS: 33 16:45:32 -108.805353 0.272198 BFGS: 34 16:45:33 -108.834483 0.271555 BFGS: 35 16:45:34 -108.863366 0.271342 BFGS: 36 16:45:34 -108.891794 0.271422 BFGS: 37 16:45:34 -108.919597 0.271671 BFGS: 38 16:45:34 -108.946638 0.271985 BFGS: 39 16:45:34 -108.972802 0.272277 BFGS: 40 16:45:34 -108.997993 0.272479 BFGS: 41 16:45:35 -109.022128 0.272536 BFGS: 42 16:45:35 -109.045134 0.272408 BFGS: 43 16:45:35 -109.066950 0.272067 BFGS: 44 16:45:35 -109.087522 0.271496 BFGS: 45 16:45:35 -109.106806 0.270684 BFGS: 46 16:45:36 -109.124773 0.269627 BFGS: 47 16:45:36 -109.141406 0.268324 BFGS: 48 16:45:36 -109.156702 0.266778 BFGS: 49 16:45:36 -109.170668 0.264964 BFGS: 50 16:45:37 -109.183338 0.262790 BFGS: 51 16:45:37 -109.194795 0.260104 BFGS: 52 16:45:38 -109.205156 0.256769 BFGS: 53 16:45:38 -109.214529 0.252771 BFGS: 54 16:45:38 -109.223050 0.248240 BFGS: 55 16:45:39 -109.231043 0.243398 BFGS: 56 16:45:39 -109.239133 0.238456 BFGS: 57 16:45:39 -109.248132 0.233549 BFGS: 58 16:45:40 -109.258711 0.228755 BFGS: 59 16:45:40 -109.271136 0.224127 BFGS: 60 16:45:41 -109.285327 0.219676 BFGS: 61 16:45:41 -109.301029 0.215382 BFGS: 62 16:45:41 -109.317936 0.211212 BFGS: 63 16:45:41 -109.335740 0.207134 BFGS: 64 16:45:42 -109.354156 0.203123 BFGS: 65 16:45:42 -109.372926 0.199158 BFGS: 66 16:45:42 -109.391819 0.195225 BFGS: 67 16:45:42 -109.410632 0.191312 BFGS: 68 16:45:42 -109.429190 0.187410 BFGS: 69 16:45:43 -109.447343 0.183514 BFGS: 70 16:45:43 -109.464970 0.179619 BFGS: 71 16:45:43 -109.481974 0.175722 BFGS: 72 16:45:43 -109.498283 0.171821 BFGS: 73 16:45:43 -109.513845 0.167915 BFGS: 74 16:45:44 -109.528630 0.164004 BFGS: 75 16:45:44 -109.542622 0.160090 BFGS: 76 16:45:44 -109.555820 0.156172 BFGS: 77 16:45:44 -109.568235 0.152254 BFGS: 78 16:45:44 -109.579888 0.154804 BFGS: 79 16:45:44 -109.590806 0.158281 BFGS: 80 16:45:44 -109.601025 0.161452 BFGS: 81 16:45:45 -109.610588 0.164348 BFGS: 82 16:45:45 -109.619540 0.166997 BFGS: 83 16:45:45 -109.627935 0.169424 BFGS: 84 16:45:45 -109.635831 0.171656 BFGS: 85 16:45:45 -109.643292 0.173713 BFGS: 86 16:45:45 -109.650387 0.175616 BFGS: 87 16:45:45 -109.657194 0.177381 BFGS: 88 16:45:46 -109.663797 0.179019 BFGS: 89 16:45:46 -109.670287 0.180535 BFGS: 90 16:45:46 -109.676763 0.181927 BFGS: 91 16:45:46 -109.683328 0.183177 BFGS: 92 16:45:46 -109.690090 0.184256 BFGS: 93 16:45:47 -109.697158 0.185111 BFGS: 94 16:45:47 -109.704635 0.185666 BFGS: 95 16:45:47 -109.712621 0.185815 BFGS: 96 16:45:47 -109.721204 0.185420 BFGS: 97 16:45:47 -109.730457 0.184307 BFGS: 98 16:45:48 -109.740438 0.182268 BFGS: 99 16:45:48 -109.751183 0.179058 BFGS: 100 16:45:48 -109.762710 0.174403 BFGS: 101 16:45:48 -109.775010 0.167997 BFGS: 102 16:45:48 -109.788053 0.159506 BFGS: 103 16:45:48 -109.801784 0.148559 BFGS: 104 16:45:48 -109.816125 0.148543 BFGS: 105 16:45:49 -109.830987 0.148986 BFGS: 106 16:45:49 -109.846265 0.148750 BFGS: 107 16:45:49 -109.861848 0.147586 BFGS: 108 16:45:49 -109.877579 0.144969 BFGS: 109 16:45:49 -109.893132 0.139370 BFGS: 110 16:45:50 -109.903209 0.130572 BFGS: 111 16:45:50 -109.909082 0.123433 BFGS: 112 16:45:50 -109.914460 0.116384 BFGS: 113 16:45:50 -109.917898 0.111298 BFGS: 114 16:45:50 -109.919950 0.108817 BFGS: 115 16:45:51 -109.922502 0.107571 BFGS: 116 16:45:51 -109.929302 0.106327 BFGS: 117 16:45:51 -109.936388 0.106256 BFGS: 118 16:45:51 -109.942454 0.106658 BFGS: 119 16:45:51 -109.948187 0.107263 BFGS: 120 16:45:51 -109.953685 0.107978 BFGS: 121 16:45:51 -109.958940 0.108754 BFGS: 122 16:45:52 -109.963923 0.109560 BFGS: 123 16:45:52 -109.968604 0.110375 BFGS: 124 16:45:52 -109.972955 0.111184 BFGS: 125 16:45:53 -109.976958 0.111974 BFGS: 126 16:45:53 -109.980606 0.112737 BFGS: 127 16:45:53 -109.983900 0.113466 BFGS: 128 16:45:53 -109.986851 0.114151 BFGS: 129 16:45:54 -109.989487 0.114787 BFGS: 130 16:45:54 -109.991845 0.115364 BFGS: 131 16:45:54 -109.993979 0.115872 BFGS: 132 16:45:54 -109.995960 0.116302 BFGS: 133 16:45:55 -109.997874 0.116642 BFGS: 134 16:45:55 -109.999816 0.116880 BFGS: 135 16:45:55 -110.001878 0.117009 BFGS: 136 16:45:55 -110.004140 0.117024 BFGS: 137 16:45:55 -110.006659 0.116925 BFGS: 138 16:45:56 -110.009474 0.116715 BFGS: 139 16:45:56 -110.012603 0.116402 BFGS: 140 16:45:56 -110.016052 0.115991 BFGS: 141 16:45:56 -110.019816 0.115489 BFGS: 142 16:45:56 -110.023887 0.114903 BFGS: 143 16:45:56 -110.028251 0.114239 BFGS: 144 16:45:56 -110.032891 0.113501 BFGS: 145 16:45:57 -110.037792 0.112693 BFGS: 146 16:45:57 -110.042934 0.111818 BFGS: 147 16:45:57 -110.048299 0.110879 BFGS: 148 16:45:57 -110.053867 0.109878 BFGS: 149 16:45:58 -110.059618 0.108816 BFGS: 150 16:45:58 -110.065531 0.107694 BFGS: 151 16:45:58 -110.071585 0.106512 BFGS: 152 16:45:58 -110.077756 0.105270 BFGS: 153 16:45:59 -110.084024 0.103969 BFGS: 154 16:45:59 -110.090364 0.102608 BFGS: 155 16:45:59 -110.096755 0.101186 BFGS: 156 16:45:59 -110.103172 0.099703 BFGS: 157 16:45:59 -110.109594 0.098158 BFGS: 158 16:45:59 -110.115998 0.096551 BFGS: 159 16:45:59 -110.122363 0.096094 BFGS: 160 16:46:00 -110.128666 0.095608 BFGS: 161 16:46:00 -110.134889 0.095085 BFGS: 162 16:46:00 -110.141011 0.094529 BFGS: 163 16:46:00 -110.147016 0.093942 BFGS: 164 16:46:00 -110.152885 0.093325 BFGS: 165 16:46:01 -110.158528 0.092689 BFGS: 166 16:46:01 -110.163941 0.092038 BFGS: 167 16:46:01 -110.169120 0.091373 BFGS: 168 16:46:01 -110.174065 0.090696 BFGS: 169 16:46:02 -110.178775 0.090008 BFGS: 170 16:46:02 -110.183252 0.089312 BFGS: 171 16:46:02 -110.187498 0.088608 BFGS: 172 16:46:02 -110.191515 0.087899 BFGS: 173 16:46:03 -110.195310 0.087184 BFGS: 174 16:46:03 -110.198888 0.086465 BFGS: 175 16:46:03 -110.202254 0.085741 BFGS: 176 16:46:04 -110.205418 0.085013 BFGS: 177 16:46:04 -110.208388 0.084281 BFGS: 178 16:46:04 -110.211174 0.083541 BFGS: 179 16:46:04 -110.213787 0.082792 BFGS: 180 16:46:04 -110.216239 0.082030 BFGS: 181 16:46:04 -110.218545 0.081252 BFGS: 182 16:46:04 -110.220718 0.080451 BFGS: 183 16:46:05 -110.222776 0.079623 BFGS: 184 16:46:05 -110.224737 0.078766 BFGS: 185 16:46:05 -110.226622 0.077877 BFGS: 186 16:46:05 -110.228454 0.076958 BFGS: 187 16:46:05 -110.230260 0.076014 BFGS: 188 16:46:05 -110.232069 0.075051 BFGS: 189 16:46:05 -110.233912 0.074079 BFGS: 190 16:46:05 -110.235821 0.073111 BFGS: 191 16:46:06 -110.237828 0.072158 BFGS: 192 16:46:06 -110.239960 0.071236 BFGS: 193 16:46:06 -110.242242 0.070358 BFGS: 194 16:46:06 -110.244693 0.069541 BFGS: 195 16:46:06 -110.247322 0.068800 BFGS: 196 16:46:06 -110.250135 0.068153 BFGS: 197 16:46:06 -110.253125 0.067612 BFGS: 198 16:46:06 -110.256280 0.067194 BFGS: 199 16:46:07 -110.259487 0.066916 BFGS: 200 16:46:07 -110.262688 0.066780 BFGS: 201 16:46:07 -110.265865 0.066779 BFGS: 202 16:46:07 -110.269003 0.066902 BFGS: 203 16:46:07 -110.272088 0.067138 BFGS: 204 16:46:07 -110.275113 0.067475 BFGS: 205 16:46:07 -110.278073 0.067898 BFGS: 206 16:46:07 -110.280966 0.068397 BFGS: 207 16:46:07 -110.283795 0.068959 BFGS: 208 16:46:07 -110.286562 0.069573 BFGS: 209 16:46:08 -110.289273 0.070232 BFGS: 210 16:46:08 -110.291933 0.070925 BFGS: 211 16:46:08 -110.294550 0.071645 BFGS: 212 16:46:08 -110.297129 0.072386 BFGS: 213 16:46:08 -110.299676 0.073141 BFGS: 214 16:46:08 -110.302197 0.073904 BFGS: 215 16:46:08 -110.304695 0.074669 BFGS: 216 16:46:08 -110.307170 0.075431 BFGS: 217 16:46:08 -110.309621 0.076184 BFGS: 218 16:46:08 -110.312040 0.076922 BFGS: 219 16:46:08 -110.314415 0.077637 BFGS: 220 16:46:08 -110.316725 0.078320 BFGS: 221 16:46:09 -110.318937 0.078959 BFGS: 222 16:46:09 -110.321001 0.079531 BFGS: 223 16:46:09 -110.322832 0.079992 BFGS: 224 16:46:09 -110.324201 0.080147 BFGS: 225 16:46:09 -110.324821 0.079692 BFGS: 226 16:46:09 -110.326538 0.078157 BFGS: 227 16:46:09 -110.328098 0.076737 BFGS: 228 16:46:09 -110.329774 0.075305 BFGS: 229 16:46:09 -110.331679 0.073777 BFGS: 230 16:46:09 -110.333903 0.072065 BFGS: 231 16:46:10 -110.336551 0.070045 BFGS: 232 16:46:10 -110.339786 0.067503 BFGS: 233 16:46:10 -110.343946 0.063941 BFGS: 234 16:46:10 -110.348403 0.059561 BFGS: 235 16:46:10 -110.351746 0.055997 BFGS: 236 16:46:10 -110.354588 0.053054 BFGS: 237 16:46:10 -110.357200 0.050560 BFGS: 238 16:46:10 -110.359228 0.048808 BFGS: 239 16:46:10 -110.360929 0.047460 BFGS: 240 16:46:10 -110.362437 0.046321 BFGS: 241 16:46:10 -110.363806 0.045289 BFGS: 242 16:46:10 -110.365061 0.044402 BFGS: 243 16:46:11 -110.366214 0.045973 BFGS: 244 16:46:11 -110.367268 0.047596 BFGS: 245 16:46:11 -110.368225 0.049283 BFGS: 246 16:46:11 -110.369086 0.051049 BFGS: 247 16:46:11 -110.369852 0.052912 BFGS: 248 16:46:11 -110.370529 0.054896 BFGS: 249 16:46:11 -110.371136 0.057043 BFGS: 250 16:46:11 -110.371722 0.059418 BFGS: 251 16:46:11 -110.372368 0.061872 BFGS: 252 16:46:11 -110.373196 0.064037 BFGS: 253 16:46:11 -110.374340 0.065828 BFGS: 254 16:46:12 -110.375860 0.067189 BFGS: 255 16:46:12 -110.377778 0.068078 BFGS: 256 16:46:12 -110.380088 0.068466 BFGS: 257 16:46:12 -110.382770 0.068334 BFGS: 258 16:46:12 -110.385791 0.067675 BFGS: 259 16:46:12 -110.389080 0.066499 BFGS: 260 16:46:12 -110.392151 0.065045 BFGS: 261 16:46:12 -110.395108 0.063364 BFGS: 262 16:46:12 -110.398007 0.061486 BFGS: 263 16:46:13 -110.400884 0.059432 BFGS: 264 16:46:13 -110.403764 0.057210 BFGS: 265 16:46:13 -110.406663 0.054828 BFGS: 266 16:46:13 -110.409596 0.052289 BFGS: 267 16:46:13 -110.412572 0.049593 BFGS: 268 16:46:13 -110.415602 0.046740 BFGS: 269 16:46:13 -110.418692 0.043728 BFGS: 270 16:46:13 -110.421849 0.040555 BFGS: 271 16:46:13 -110.425013 0.037287 BFGS: 272 16:46:14 -110.427936 0.034208 BFGS: 273 16:46:14 -110.430641 0.031333 BFGS: 274 16:46:14 -110.433148 0.028661 BFGS: 275 16:46:14 -110.435477 0.026189 BFGS: 276 16:46:14 -110.437645 0.023905 BFGS: 277 16:46:15 -110.439667 0.021794 BFGS: 278 16:46:15 -110.441555 0.021116 BFGS: 279 16:46:15 -110.443319 0.020635 BFGS: 280 16:46:15 -110.444967 0.020096 BFGS: 281 16:46:15 -110.446504 0.019505 BFGS: 282 16:46:16 -110.447935 0.018868 BFGS: 283 16:46:16 -110.449264 0.018191 BFGS: 284 16:46:16 -110.450492 0.017474 BFGS: 285 16:46:16 -110.451620 0.016721 BFGS: 286 16:46:16 -110.452649 0.015930 BFGS: 287 16:46:16 -110.453577 0.016030 BFGS: 288 16:46:16 -110.454402 0.016289 BFGS: 289 16:46:16 -110.455123 0.016519 BFGS: 290 16:46:17 -110.455738 0.016717 BFGS: 291 16:46:17 -110.456245 0.016875 BFGS: 292 16:46:17 -110.456647 0.016971 BFGS: 293 16:46:17 -110.456951 0.016960 BFGS: 294 16:46:17 -110.457174 0.016721 BFGS: 295 16:46:17 -110.457331 0.016257 BFGS: 296 16:46:17 -110.457516 0.015228 BFGS: 297 16:46:17 -110.457604 0.014402 BFGS: 298 16:46:18 -110.457675 0.013624 BFGS: 299 16:46:18 -110.457760 0.012809 BFGS: 300 16:46:18 -110.457921 0.011558 BFGS: 301 16:46:18 -110.458222 0.011753 BFGS: 302 16:46:19 -110.458672 0.012464 BFGS: 303 16:46:19 -110.459188 0.012486 BFGS: 304 16:46:19 -110.459811 0.012091 BFGS: 305 16:46:19 -110.460543 0.011410 BFGS: 306 16:46:19 -110.461374 0.010506 BFGS: 307 16:46:20 -110.462265 0.009436 BFGS: 308 16:46:20 -110.463192 0.008227 BFGS: 309 16:46:20 -110.464149 0.006871 BFGS: 310 16:46:20 -110.465142 0.005668 BFGS: 311 16:46:20 -110.466211 0.005373 BFGS: 312 16:46:20 -110.467137 0.006995 BFGS: 313 16:46:21 -110.467808 0.006975 BFGS: 314 16:46:21 -110.468156 0.004992 BFGS: 315 16:46:21 -110.468335 0.001634 BFGS: 316 16:46:21 -110.468365 0.001127 BFGS: 317 16:46:21 -110.468379 0.000491 BFGS: 318 16:46:22 -110.468382 0.000351 BFGS: 319 16:46:22 -110.468383 0.000165 BFGS: 320 16:46:22 -110.468384 0.000140 BFGS: 321 16:46:22 -110.468384 0.000159 BFGS: 322 16:46:22 -110.468385 0.000175 BFGS: 323 16:46:22 -110.468388 0.000303 BFGS: 324 16:46:23 -110.468432 0.000942 BFGS: 325 16:46:23 -110.468664 0.002238 BFGS: 326 16:46:23 -110.469667 0.005436 BFGS: 327 16:46:23 -110.471730 0.010082 BFGS: 328 16:46:23 -110.474383 0.013966 BFGS: 329 16:46:24 -110.475586 0.015750 BFGS: 330 16:46:24 -110.476548 0.014675 BFGS: 331 16:46:24 -110.477565 0.012093 BFGS: 332 16:46:24 -110.478429 0.008216 BFGS: 333 16:46:24 -110.478983 0.002416 BFGS: 334 16:46:24 -110.479050 0.001236 BFGS: 335 16:46:25 -110.479077 0.000709 BFGS: 336 16:46:25 -110.479082 0.000218 BFGS: 337 16:46:25 -110.479083 0.000127 BFGS: 338 16:46:25 -110.479083 0.000061 BFGS: 339 16:46:25 -110.479083 0.000034 BFGS: 340 16:46:26 -110.479083 0.000020 BFGS: 341 16:46:26 -110.479083 0.000002 BFGS: 342 16:46:26 -110.479083 0.000000 BFGS: 343 16:46:26 -110.479083 0.000000 BFGS: 344 16:46:26 -110.479083 0.000000 BFGS: 345 16:46:26 -110.479083 0.000000 Minimization converged after 345 steps. Maximum force component: 1.5926881788652608e-09 eV/Angstrom Maximum stress component: 3.113439977223661e-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 7.64849267e-34] [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 3.88039410e-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 3.43012351e-35] [1.23471103e-36 1.70413120e-01 2.50000000e-01] [6.49506547e-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] [5.67595696e-37 3.67394486e-01 7.15009905e-03] [1.26196034e-36 6.32605514e-01 9.92849901e-01] [9.82205025e-37 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([[6.87178001082951, -1.0143669625940053e-36, 0.0], [-3.0507383091904574e-36, 11.723183345197029, 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] [ 6.35259211e-31 9.39246042e-31 3.59612054e-32] [ 3.38804912e-31 1.15599513e-30 1.91793096e-31] [-5.61145636e-31 -5.77997564e-31 -8.79051688e-32] [ 6.77609825e-31 -1.15599513e-30 1.27862064e-31] [ 3.38804912e-31 -4.62398051e-30 -6.39310319e-32] [-9.74064123e-31 4.76847990e-30 -3.19655159e-31] [ 1.35521965e-30 5.20197808e-30 0.00000000e+00] [-6.03496250e-31 -1.15599513e-30 -1.11879306e-31] [-2.06223429e-46 7.92462291e-10 0.00000000e+00] [ 2.06223429e-46 -7.92462291e-10 -2.99676712e-32] [-2.06223429e-46 7.92462291e-10 0.00000000e+00] [ 2.06223429e-46 -7.92462291e-10 -3.99568949e-33] [ 1.05876535e-32 1.42779465e-09 4.39563956e-12] [-2.11753070e-32 -1.42779465e-09 4.39563956e-12] [-3.71556746e-46 1.42779465e-09 -4.39563956e-12] [ 3.71556746e-46 -1.42779465e-09 -4.39563956e-12] [ 1.05876535e-32 1.42779465e-09 4.39563956e-12] [-2.11753070e-32 -1.42779465e-09 4.39563956e-12] [ 2.64691338e-33 1.42779465e-09 -4.39563956e-12] [ 3.71556746e-46 -1.42779465e-09 -4.39563956e-12] [-1.53767652e-10 1.59268818e-09 0.00000000e+00] [ 1.53767652e-10 -1.59268818e-09 0.00000000e+00] [ 1.53767652e-10 1.59268818e-09 0.00000000e+00] [-1.53767652e-10 -1.59268818e-09 0.00000000e+00] [-1.53767652e-10 1.59268818e-09 0.00000000e+00] [ 1.53767652e-10 -1.59268818e-09 0.00000000e+00] [ 1.53767652e-10 1.59268818e-09 0.00000000e+00] [-1.53767652e-10 -1.59268818e-09 0.00000000e+00] [-5.51076888e-10 5.05145588e-10 -8.37264380e-10] [ 5.51076888e-10 -5.05145588e-10 -8.37264380e-10] [ 5.51076888e-10 5.05145588e-10 8.37264380e-10] [-5.51076888e-10 -5.05145588e-10 8.37264380e-10] [-5.51076888e-10 5.05145588e-10 -8.37264380e-10] [ 5.51076888e-10 -5.05145588e-10 -8.37264380e-10] [ 5.51076888e-10 5.05145588e-10 8.37264380e-10] [-5.51076888e-10 -5.05145588e-10 8.37264380e-10] [ 5.51076888e-10 -5.05145588e-10 8.37264380e-10] [-5.51076888e-10 5.05145588e-10 8.37264380e-10] [-5.51076888e-10 -5.05145588e-10 -8.37264380e-10] [ 5.51076888e-10 5.05145588e-10 -8.37264380e-10] [ 5.51076888e-10 -5.05145588e-10 8.37264380e-10] [-5.51076888e-10 5.05145588e-10 8.37264380e-10] [-5.51076888e-10 -5.05145588e-10 -8.37264380e-10] [ 5.51076888e-10 5.05145588e-10 -8.37264380e-10]] stress = [ 3.11343998e-10 2.14277647e-10 2.17542833e-10 0.00000000e+00 0.00000000e+00 -3.06010022e-34] energy per atom = -2.3016475591499677 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0