element(s): ['Al', 'Fe', 'Si'] AFLOW prototype label: A2B3C4_oC36_63_f_cf_2cf Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6095', '3.3893891', '2.783959', '0.35437096', '0.54728588', '0.74276923', '0.94349566', '0.39110806', '0.84968322', '0.87298567', '0.68161703', '0.98490011'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Fe', 'Fe', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.94349566 0.39110806] [0. 0.35437096 0.25 ] [0. 0.84968322 0.87298567] [0. 0.54728588 0.25 ] [0. 0.74276923 0.25 ] [0. 0.68161703 0.98490011]] spacegroup = 63 cell = [[3.6095, 0, 0], [0, 12.234, 0], [0, 0, 10.0487]] ========================================= Step Time Energy fmax BFGS: 0 13:23:17 -477.186935 10.7022 BFGS: 1 13:23:18 -481.804473 10.7511 BFGS: 2 13:23:18 -484.304527 10.6075 BFGS: 3 13:23:18 -486.390042 10.3709 BFGS: 4 13:23:18 -488.378461 10.1360 BFGS: 5 13:23:18 -490.320724 9.8943 BFGS: 6 13:23:18 -492.205805 9.6583 BFGS: 7 13:23:18 -494.044730 9.4443 BFGS: 8 13:23:18 -495.839932 9.2896 BFGS: 9 13:23:19 -497.599311 9.1437 BFGS: 10 13:23:19 -499.314314 8.9745 BFGS: 11 13:23:19 -500.995436 8.8260 BFGS: 12 13:23:19 -502.631441 8.6522 BFGS: 13 13:23:19 -504.232167 8.4976 BFGS: 14 13:23:19 -505.790709 8.3220 BFGS: 15 13:23:19 -507.314385 8.1609 BFGS: 16 13:23:19 -508.797634 7.9837 BFGS: 17 13:23:20 -510.244998 7.8047 BFGS: 18 13:23:20 -511.655482 7.6187 BFGS: 19 13:23:20 -513.029623 7.4375 BFGS: 20 13:23:20 -514.367429 7.2476 BFGS: 21 13:23:20 -515.670066 7.0497 BFGS: 22 13:23:20 -516.938546 6.8531 BFGS: 23 13:23:21 -518.172575 6.6510 BFGS: 24 13:23:21 -519.373359 6.4431 BFGS: 25 13:23:21 -520.543321 6.2351 BFGS: 26 13:23:21 -521.682583 6.0143 BFGS: 27 13:23:21 -522.792823 5.7891 BFGS: 28 13:23:21 -523.876048 5.5597 BFGS: 29 13:23:21 -524.935817 5.3237 BFGS: 30 13:23:21 -525.973073 5.0815 BFGS: 31 13:23:21 -526.992744 4.8431 BFGS: 32 13:23:22 -527.995082 4.5986 BFGS: 33 13:23:22 -528.984454 4.3415 BFGS: 34 13:23:22 -529.966452 4.0802 BFGS: 35 13:23:22 -530.946187 3.8563 BFGS: 36 13:23:22 -531.928655 3.7092 BFGS: 37 13:23:22 -532.922116 3.5678 BFGS: 38 13:23:22 -533.906382 3.4268 BFGS: 39 13:23:22 -534.891271 3.2944 BFGS: 40 13:23:22 -535.878470 3.1548 BFGS: 41 13:23:22 -536.875672 3.0091 BFGS: 42 13:23:22 -538.059928 2.9278 BFGS: 43 13:23:22 -539.278643 3.3306 BFGS: 44 13:23:22 -540.492427 4.0723 BFGS: 45 13:23:22 -542.006010 3.9225 BFGS: 46 13:23:22 -543.555378 3.4692 BFGS: 47 13:23:22 -545.131167 3.7662 BFGS: 48 13:23:23 -546.720890 3.9589 BFGS: 49 13:23:23 -548.278261 4.0573 BFGS: 50 13:23:23 -549.761535 4.0499 BFGS: 51 13:23:23 -551.151453 3.9086 BFGS: 52 13:23:23 -552.429318 3.6404 BFGS: 53 13:23:23 -553.513908 3.4633 BFGS: 54 13:23:23 -554.444638 3.6250 BFGS: 55 13:23:24 -555.251508 3.7005 BFGS: 56 13:23:24 -555.959929 3.7006 BFGS: 57 13:23:24 -556.587649 3.6751 BFGS: 58 13:23:24 -557.148784 3.6951 BFGS: 59 13:23:24 -557.657048 3.5476 BFGS: 60 13:23:24 -558.109381 3.4200 BFGS: 61 13:23:24 -558.525122 3.3880 BFGS: 62 13:23:25 -558.884831 3.4063 BFGS: 63 13:23:25 -559.226612 3.4402 BFGS: 64 13:23:25 -559.520654 3.3435 BFGS: 65 13:23:25 -559.769619 3.1898 BFGS: 66 13:23:25 -559.966659 3.0004 BFGS: 67 13:23:25 -560.130529 2.7855 BFGS: 68 13:23:26 -560.274827 2.5777 BFGS: 69 13:23:26 -560.405707 2.3565 BFGS: 70 13:23:26 -560.526953 2.1476 BFGS: 71 13:23:26 -560.641308 1.9386 BFGS: 72 13:23:26 -560.750241 1.7418 BFGS: 73 13:23:26 -560.855004 1.5993 BFGS: 74 13:23:27 -560.955891 1.6930 BFGS: 75 13:23:27 -561.054103 1.7725 BFGS: 76 13:23:27 -561.149378 1.8528 BFGS: 77 13:23:27 -561.242910 1.9150 BFGS: 78 13:23:27 -561.333888 1.9820 BFGS: 79 13:23:27 -561.423837 2.0314 BFGS: 80 13:23:28 -561.511747 2.0853 BFGS: 81 13:23:28 -561.598957 2.1211 BFGS: 82 13:23:28 -561.684481 2.1615 BFGS: 83 13:23:28 -561.769504 2.1854 BFGS: 84 13:23:28 -561.853185 2.2126 BFGS: 85 13:23:28 -561.936506 2.2257 BFGS: 86 13:23:28 -562.018841 2.2405 BFGS: 87 13:23:28 -562.100751 2.2446 BFGS: 88 13:23:28 -562.181845 2.2482 BFGS: 89 13:23:29 -562.262552 2.2432 BFGS: 90 13:23:29 -562.342588 2.2370 BFGS: 91 13:23:29 -562.422332 2.2271 BFGS: 92 13:23:29 -562.501252 2.2138 BFGS: 93 13:23:29 -562.579991 2.1933 BFGS: 94 13:23:29 -562.658222 2.1722 BFGS: 95 13:23:29 -562.735848 2.1463 BFGS: 96 13:23:30 -562.812229 2.1178 BFGS: 97 13:23:30 -562.886758 2.0932 BFGS: 98 13:23:30 -562.959361 2.0675 BFGS: 99 13:23:30 -563.030423 2.0376 BFGS: 100 13:23:30 -563.099890 2.0061 BFGS: 101 13:23:30 -563.167836 1.9742 BFGS: 102 13:23:30 -563.234416 1.9465 BFGS: 103 13:23:30 -563.299778 1.9182 BFGS: 104 13:23:30 -563.364051 1.8849 BFGS: 105 13:23:30 -563.427134 1.8514 BFGS: 106 13:23:30 -563.489125 1.8181 BFGS: 107 13:23:31 -563.550135 1.7903 BFGS: 108 13:23:31 -563.610441 1.7633 BFGS: 109 13:23:31 -563.669772 1.7344 BFGS: 110 13:23:31 -563.728256 1.7046 BFGS: 111 13:23:31 -563.785851 1.6735 BFGS: 112 13:23:31 -563.842733 1.6387 BFGS: 113 13:23:31 -563.898702 1.6109 BFGS: 114 13:23:32 -563.953932 1.5851 BFGS: 115 13:23:32 -564.008643 1.5646 BFGS: 116 13:23:32 -564.062731 1.5415 BFGS: 117 13:23:32 -564.116344 1.5179 BFGS: 118 13:23:33 -564.169609 1.4996 BFGS: 119 13:23:33 -564.222269 1.4789 BFGS: 120 13:23:33 -564.274563 1.4625 BFGS: 121 13:23:33 -564.326494 1.4489 BFGS: 122 13:23:33 -564.378217 1.4351 BFGS: 123 13:23:34 -564.429749 1.4230 BFGS: 124 13:23:34 -564.481094 1.4119 BFGS: 125 13:23:34 -564.532267 1.4022 BFGS: 126 13:23:34 -564.583376 1.3945 BFGS: 127 13:23:34 -564.634493 1.3894 BFGS: 128 13:23:35 -564.685709 1.3849 BFGS: 129 13:23:35 -564.737093 1.3815 BFGS: 130 13:23:35 -564.788804 1.3802 BFGS: 131 13:23:35 -564.840937 1.3794 BFGS: 132 13:23:35 -564.893761 1.3850 BFGS: 133 13:23:36 -564.947389 1.3853 BFGS: 134 13:23:36 -565.001820 1.3895 BFGS: 135 13:23:36 -565.057082 1.3913 BFGS: 136 13:23:36 -565.113679 1.4065 BFGS: 137 13:23:36 -565.172106 1.4153 BFGS: 138 13:23:37 -565.232278 1.4286 BFGS: 139 13:23:37 -565.291042 1.3936 BFGS: 140 13:23:37 -565.352286 1.3938 BFGS: 141 13:23:37 -565.416817 1.4033 BFGS: 142 13:23:37 -565.482726 1.4115 BFGS: 143 13:23:37 -565.550192 1.4225 BFGS: 144 13:23:38 -565.619300 1.4398 BFGS: 145 13:23:38 -565.690337 1.4523 BFGS: 146 13:23:38 -565.763137 1.4665 BFGS: 147 13:23:38 -565.837732 1.4810 BFGS: 148 13:23:38 -565.914263 1.5006 BFGS: 149 13:23:38 -565.993082 1.5203 BFGS: 150 13:23:39 -566.074534 1.5518 BFGS: 151 13:23:39 -566.158052 1.5699 BFGS: 152 13:23:39 -566.243997 1.5914 BFGS: 153 13:23:39 -566.332088 1.6135 BFGS: 154 13:23:39 -566.422894 1.6422 BFGS: 155 13:23:40 -566.515625 1.6553 BFGS: 156 13:23:40 -566.581348 1.7894 BFGS: 157 13:23:40 -566.677715 1.8141 BFGS: 158 13:23:41 -566.780924 1.8338 BFGS: 159 13:23:41 -566.886997 1.8550 BFGS: 160 13:23:41 -566.995596 1.8788 BFGS: 161 13:23:41 -567.106780 1.9114 BFGS: 162 13:23:41 -567.220758 1.9367 BFGS: 163 13:23:42 -567.337233 1.9638 BFGS: 164 13:23:42 -567.456716 1.9971 BFGS: 165 13:23:42 -567.579427 2.0295 BFGS: 166 13:23:43 -567.704870 2.0601 BFGS: 167 13:23:43 -567.833293 2.0928 BFGS: 168 13:23:43 -567.964619 2.1266 BFGS: 169 13:23:43 -568.098986 2.1672 BFGS: 170 13:23:43 -568.236607 2.2019 BFGS: 171 13:23:44 -568.377404 2.2421 BFGS: 172 13:23:44 -568.521675 2.2817 BFGS: 173 13:23:44 -568.669321 2.3251 BFGS: 174 13:23:44 -568.820371 2.3656 BFGS: 175 13:23:44 -568.974739 2.4066 BFGS: 176 13:23:45 -569.132576 2.4496 BFGS: 177 13:23:45 -569.293916 2.4928 BFGS: 178 13:23:45 -569.458831 2.5397 BFGS: 179 13:23:45 -569.627471 2.5881 BFGS: 180 13:23:45 -569.799866 2.6355 BFGS: 181 13:23:46 -569.976212 2.6835 BFGS: 182 13:23:46 -570.156242 2.7325 BFGS: 183 13:23:46 -570.340259 2.7823 BFGS: 184 13:23:46 -570.528144 2.8340 BFGS: 185 13:23:46 -570.720254 2.8950 BFGS: 186 13:23:46 -570.916341 2.9476 BFGS: 187 13:23:46 -571.116509 3.0009 BFGS: 188 13:23:47 -571.320855 3.0625 BFGS: 189 13:23:47 -571.529326 3.1171 BFGS: 190 13:23:47 -571.742065 3.1767 BFGS: 191 13:23:47 -571.959423 3.2447 BFGS: 192 13:23:47 -572.181308 3.3030 BFGS: 193 13:23:47 -572.407642 3.3604 BFGS: 194 13:23:47 -572.638320 3.4216 BFGS: 195 13:23:47 -572.873766 3.4805 BFGS: 196 13:23:47 -573.113509 3.5446 BFGS: 197 13:23:48 -573.358021 3.6042 BFGS: 198 13:23:48 -573.606814 3.6713 BFGS: 199 13:23:48 -573.860664 3.7300 BFGS: 200 13:23:48 -574.118415 3.8046 BFGS: 201 13:23:48 -574.379866 3.8293 BFGS: 202 13:23:48 -574.642794 3.8729 BFGS: 203 13:23:49 -574.916881 3.9484 BFGS: 204 13:23:49 -575.194307 4.0147 BFGS: 205 13:23:49 -575.477371 4.0924 BFGS: 206 13:23:49 -575.764848 4.1600 BFGS: 207 13:23:49 -576.058681 4.2405 BFGS: 208 13:23:50 -576.354834 4.3047 BFGS: 209 13:23:50 -576.648430 4.3656 BFGS: 210 13:23:50 -576.960988 4.4505 BFGS: 211 13:23:50 -577.271487 4.5163 BFGS: 212 13:23:50 -577.593456 4.5990 BFGS: 213 13:23:50 -577.911473 4.6575 BFGS: 214 13:23:50 -578.200345 4.6614 BFGS: 215 13:23:51 -578.535989 4.7347 BFGS: 216 13:23:51 -578.876509 4.8149 BFGS: 217 13:23:51 -579.223434 4.9016 BFGS: 218 13:23:51 -579.574962 4.9815 BFGS: 219 13:23:51 -579.932472 5.0566 BFGS: 220 13:23:51 -580.294485 5.1384 BFGS: 221 13:23:51 -580.662700 5.2123 BFGS: 222 13:23:51 -581.035072 5.2976 BFGS: 223 13:23:52 -581.414502 5.3621 BFGS: 224 13:23:52 -581.783975 5.3875 BFGS: 225 13:23:52 -582.177821 5.4802 BFGS: 226 13:23:52 -582.569753 5.5593 BFGS: 227 13:23:52 -582.970659 5.6426 BFGS: 228 13:23:52 -583.375138 5.7175 BFGS: 229 13:23:52 -583.786345 5.7984 BFGS: 230 13:23:52 -584.202595 5.8820 BFGS: 231 13:23:52 -584.624646 5.9611 BFGS: 232 13:23:53 -585.051928 6.0379 BFGS: 233 13:23:53 -585.484866 6.1159 BFGS: 234 13:23:53 -585.923163 6.1925 BFGS: 235 13:23:53 -586.366993 6.2695 BFGS: 236 13:23:53 -586.816323 6.3484 BFGS: 237 13:23:53 -587.271392 6.4415 BFGS: 238 13:23:53 -587.731346 6.5152 BFGS: 239 13:23:53 -588.197198 6.5887 BFGS: 240 13:23:54 -588.668412 6.6616 BFGS: 241 13:23:54 -589.145056 6.7337 BFGS: 242 13:23:54 -589.627081 6.8047 BFGS: 243 13:23:54 -590.115299 6.8784 BFGS: 244 13:23:54 -590.608556 6.9595 BFGS: 245 13:23:54 -591.107145 7.0273 BFGS: 246 13:23:55 -591.610895 7.0944 BFGS: 247 13:23:55 -592.119735 7.1598 BFGS: 248 13:23:55 -592.633603 7.2241 BFGS: 249 13:23:55 -593.152413 7.2865 BFGS: 250 13:23:55 -593.676101 7.3475 BFGS: 251 13:23:55 -594.204574 7.4065 BFGS: 252 13:23:56 -594.737762 7.4638 BFGS: 253 13:23:56 -595.275565 7.5189 BFGS: 254 13:23:56 -595.817900 7.5720 BFGS: 255 13:23:56 -596.364672 7.6324 BFGS: 256 13:23:56 -596.915596 7.6803 BFGS: 257 13:23:57 -597.471180 7.7398 BFGS: 258 13:23:57 -598.030189 7.7853 BFGS: 259 13:23:57 -598.593691 7.8279 BFGS: 260 13:23:57 -599.161537 7.8720 BFGS: 261 13:23:57 -599.732348 7.9041 BFGS: 262 13:23:57 -600.307595 7.9350 BFGS: 263 13:23:58 -600.886305 7.9673 BFGS: 264 13:23:58 -601.468509 7.9949 BFGS: 265 13:23:58 -602.053648 8.0140 BFGS: 266 13:23:58 -602.642341 8.0305 BFGS: 267 13:23:58 -603.233809 8.0424 BFGS: 268 13:23:58 -603.828114 8.0508 BFGS: 269 13:23:58 -604.424855 8.0544 BFGS: 270 13:23:59 -605.023985 8.0539 BFGS: 271 13:23:59 -605.625267 8.0524 BFGS: 272 13:23:59 -606.227712 8.0413 BFGS: 273 13:23:59 -606.832112 8.0255 BFGS: 274 13:23:59 -607.438437 8.0095 BFGS: 275 13:23:59 -608.044806 7.9823 BFGS: 276 13:24:00 -608.651939 7.9486 BFGS: 277 13:24:00 -609.259602 7.9216 BFGS: 278 13:24:00 -609.866631 7.8746 BFGS: 279 13:24:00 -610.473142 7.8218 BFGS: 280 13:24:00 -611.078683 7.7665 BFGS: 281 13:24:00 -611.682791 7.7002 BFGS: 282 13:24:01 -612.285253 7.6311 BFGS: 283 13:24:01 -612.885273 7.5539 BFGS: 284 13:24:01 -613.482208 7.4613 BFGS: 285 13:24:01 -614.075811 7.3617 BFGS: 286 13:24:01 -614.665558 7.2513 BFGS: 287 13:24:01 -615.251485 7.1333 BFGS: 288 13:24:01 -615.832154 7.0124 BFGS: 289 13:24:02 -616.408171 6.8798 BFGS: 290 13:24:02 -616.976522 6.7293 BFGS: 291 13:24:02 -617.538725 6.5737 BFGS: 292 13:24:02 -618.093669 6.4029 BFGS: 293 13:24:02 -618.640072 6.2186 BFGS: 294 13:24:02 -619.177361 6.0235 BFGS: 295 13:24:02 -619.704480 5.8146 BFGS: 296 13:24:03 -620.220707 5.5935 BFGS: 297 13:24:03 -620.724927 5.3580 BFGS: 298 13:24:03 -621.204582 5.1154 BFGS: 299 13:24:03 -621.658962 4.8654 BFGS: 300 13:24:03 -622.088425 4.6162 BFGS: 301 13:24:03 -622.493126 4.3712 BFGS: 302 13:24:03 -622.875421 4.1086 BFGS: 303 13:24:03 -623.232972 3.8409 BFGS: 304 13:24:04 -623.566104 3.5732 BFGS: 305 13:24:04 -623.875745 3.2974 BFGS: 306 13:24:04 -624.161587 3.0362 BFGS: 307 13:24:04 -624.425653 2.7600 BFGS: 308 13:24:04 -624.667456 2.5330 BFGS: 309 13:24:04 -624.887989 2.3797 BFGS: 310 13:24:04 -625.087870 2.2272 BFGS: 311 13:24:05 -625.268169 2.0640 BFGS: 312 13:24:05 -625.430397 1.9018 BFGS: 313 13:24:05 -625.574268 1.7376 BFGS: 314 13:24:05 -625.701106 1.5693 BFGS: 315 13:24:05 -625.811742 1.4010 BFGS: 316 13:24:05 -625.907357 1.2294 BFGS: 317 13:24:06 -625.988959 1.0570 BFGS: 318 13:24:06 -626.057671 0.8962 BFGS: 319 13:24:06 -626.114767 0.9352 BFGS: 320 13:24:06 -626.161535 0.9681 BFGS: 321 13:24:06 -626.199724 0.9982 BFGS: 322 13:24:06 -626.231067 1.0123 BFGS: 323 13:24:06 -626.257475 1.0121 BFGS: 324 13:24:06 -626.281488 0.9917 BFGS: 325 13:24:06 -626.305937 0.9388 BFGS: 326 13:24:06 -626.334222 0.8356 BFGS: 327 13:24:06 -626.362258 0.6876 BFGS: 328 13:24:07 -626.390063 0.4980 BFGS: 329 13:24:07 -626.414872 0.3671 BFGS: 330 13:24:07 -626.425478 0.1992 BFGS: 331 13:24:07 -626.428268 0.1973 BFGS: 332 13:24:07 -626.429090 0.1133 BFGS: 333 13:24:07 -626.429459 0.0625 BFGS: 334 13:24:07 -626.429647 0.0165 BFGS: 335 13:24:08 -626.429682 0.0097 BFGS: 336 13:24:08 -626.429686 0.0087 BFGS: 337 13:24:08 -626.429689 0.0046 BFGS: 338 13:24:08 -626.429692 0.0017 BFGS: 339 13:24:08 -626.429692 0.0003 BFGS: 340 13:24:08 -626.429692 0.0001 BFGS: 341 13:24:08 -626.429692 0.0001 BFGS: 342 13:24:08 -626.429692 0.0000 BFGS: 343 13:24:08 -626.429692 0.0000 BFGS: 344 13:24:08 -626.429692 0.0000 BFGS: 345 13:24:09 -626.429692 0.0000 BFGS: 346 13:24:09 -626.429692 0.0000 BFGS: 347 13:24:09 -626.429692 0.0000 BFGS: 348 13:24:09 -626.429692 0.0000 BFGS: 349 13:24:09 -626.429692 0.0000 Minimization converged after 349 steps. Maximum force component: 8.40910828967532e-09 eV/Angstrom Maximum stress component: 1.7010851093283143e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.44692364e-34 8.68095379e-01 4.02203819e-01] [7.19700754e-35 1.31904621e-01 9.02203819e-01] [0.00000000e+00 8.68095379e-01 9.77961806e-02] [0.00000000e+00 1.31904621e-01 5.97796181e-01] [5.00000000e-01 3.68095379e-01 4.02203819e-01] [5.00000000e-01 6.31904621e-01 9.02203819e-01] [5.00000000e-01 3.68095379e-01 9.77961806e-02] [5.00000000e-01 6.31904621e-01 5.97796181e-01] [0.00000000e+00 2.70467005e-01 2.50000000e-01] [2.34053596e-36 7.29532995e-01 7.50000000e-01] [5.00000000e-01 7.70467005e-01 2.50000000e-01] [5.00000000e-01 2.29532995e-01 7.50000000e-01] [2.97400256e-36 9.53553370e-01 9.04144290e-01] [0.00000000e+00 4.64466296e-02 4.04144290e-01] [0.00000000e+00 9.53553370e-01 5.95855710e-01] [2.17024335e-36 4.64466296e-02 9.58557099e-02] [5.00000000e-01 4.53553370e-01 9.04144290e-01] [5.00000000e-01 5.46446630e-01 4.04144290e-01] [5.00000000e-01 4.53553370e-01 5.95855710e-01] [5.00000000e-01 5.46446630e-01 9.58557099e-02] [1.98175714e-35 4.53149492e-01 2.50000000e-01] [1.42076859e-35 5.46850508e-01 7.50000000e-01] [5.00000000e-01 9.53149492e-01 2.50000000e-01] [5.00000000e-01 4.68505081e-02 7.50000000e-01] [0.00000000e+00 6.24476802e-01 2.50000000e-01] [0.00000000e+00 3.75523198e-01 7.50000000e-01] [5.00000000e-01 1.24476802e-01 2.50000000e-01] [5.00000000e-01 8.75523198e-01 7.50000000e-01] [4.36534294e-36 7.02061352e-01 6.64319118e-02] [6.72569875e-36 2.97938648e-01 5.66431912e-01] [1.46482927e-36 7.02061352e-01 4.33568088e-01] [1.82769215e-36 2.97938648e-01 9.33568088e-01] [5.00000000e-01 2.02061352e-01 6.64319118e-02] [5.00000000e-01 7.97938648e-01 5.66431912e-01] [5.00000000e-01 2.02061352e-01 4.33568088e-01] [5.00000000e-01 7.97938648e-01 9.33568088e-01]] cellpar = Cell([[2.356395134816258, -1.9303985841263767e-35, 0.0], [-6.393943434753644e-35, 13.432237573132657, 0.0], [0.0, 0.0, 10.677664667007477]]) forces = [[-4.11002495e-45 8.63423835e-10 -3.33853820e-09] [ 4.11002495e-45 -8.63423835e-10 -3.33853820e-09] [-4.11002495e-45 8.63423835e-10 3.33853820e-09] [ 4.64717000e-31 -8.63423835e-10 3.33853820e-09] [-4.11002495e-45 8.63423835e-10 -3.33853820e-09] [ 4.11002495e-45 -8.63423835e-10 -3.33853820e-09] [-2.32358500e-31 8.63423835e-10 3.33853820e-09] [ 4.64717000e-31 -8.63423835e-10 3.33853820e-09] [ 4.64717000e-31 8.40910829e-09 0.00000000e+00] [-4.64717000e-31 -8.40910829e-09 4.21159611e-30] [ 2.32358500e-31 8.40910829e-09 0.00000000e+00] [-2.32358500e-31 -8.40910829e-09 -4.21159611e-30] [ 2.32358500e-31 4.44558779e-09 -6.86420015e-10] [ 2.32358500e-31 -4.44558779e-09 -6.86420015e-10] [-2.11616543e-44 4.44558779e-09 6.86420015e-10] [ 1.16179250e-31 -4.44558779e-09 6.86420015e-10] [-2.11616543e-44 4.44558779e-09 -6.86420015e-10] [ 4.64717000e-31 -4.44558779e-09 -6.86420015e-10] [-2.11616543e-44 4.44558779e-09 6.86420015e-10] [ 2.11616543e-44 -4.44558779e-09 6.86420015e-10] [ 2.86597837e-45 -6.02077619e-10 0.00000000e+00] [-2.86597837e-45 6.02077619e-10 -2.10579805e-30] [ 2.86597837e-45 -6.02077619e-10 0.00000000e+00] [-2.86597837e-45 6.02077619e-10 7.89674270e-30] [-9.29434000e-31 -9.22406881e-10 0.00000000e+00] [ 4.64717000e-31 9.22406881e-10 0.00000000e+00] [-9.29434000e-31 -9.22406881e-10 0.00000000e+00] [ 4.64717000e-31 9.22406881e-10 -8.42319221e-30] [ 1.06959423e-44 -2.24697700e-09 -2.46818791e-09] [-2.32358500e-31 2.24697700e-09 -2.46818791e-09] [ 1.06959423e-44 -2.24697700e-09 2.46818791e-09] [-1.06959423e-44 2.24697700e-09 2.46818791e-09] [ 1.06959423e-44 -2.24697700e-09 -2.46818791e-09] [-4.64717000e-31 2.24697700e-09 -2.46818791e-09] [ 1.06959423e-44 -2.24697700e-09 2.46818791e-09] [-1.06959423e-44 2.24697700e-09 2.46818791e-09]] stress = [ 3.74558994e-11 -1.70108511e-10 -9.66748331e-11 0.00000000e+00 0.00000000e+00 2.49232086e-32] energy per atom = -17.40082477725877 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0