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 11:09:55 -477.186935 10.7022 BFGS: 1 11:09:55 -481.804473 10.7511 BFGS: 2 11:09:55 -484.304527 10.6075 BFGS: 3 11:09:55 -486.390042 10.3709 BFGS: 4 11:09:55 -488.378461 10.1360 BFGS: 5 11:09:56 -490.320724 9.8943 BFGS: 6 11:09:57 -492.205805 9.6583 BFGS: 7 11:09:57 -494.044730 9.4443 BFGS: 8 11:09:58 -495.839932 9.2896 BFGS: 9 11:09:58 -497.599311 9.1437 BFGS: 10 11:09:59 -499.314314 8.9745 BFGS: 11 11:10:00 -500.995436 8.8260 BFGS: 12 11:10:00 -502.631441 8.6522 BFGS: 13 11:10:01 -504.232167 8.4976 BFGS: 14 11:10:01 -505.790709 8.3220 BFGS: 15 11:10:02 -507.314385 8.1609 BFGS: 16 11:10:02 -508.797634 7.9837 BFGS: 17 11:10:03 -510.244998 7.8047 BFGS: 18 11:10:03 -511.655482 7.6187 BFGS: 19 11:10:04 -513.029623 7.4375 BFGS: 20 11:10:04 -514.367429 7.2476 BFGS: 21 11:10:05 -515.670066 7.0497 BFGS: 22 11:10:05 -516.938546 6.8531 BFGS: 23 11:10:06 -518.172575 6.6510 BFGS: 24 11:10:06 -519.373359 6.4431 BFGS: 25 11:10:06 -520.543321 6.2351 BFGS: 26 11:10:07 -521.682583 6.0143 BFGS: 27 11:10:07 -522.792823 5.7891 BFGS: 28 11:10:08 -523.876048 5.5597 BFGS: 29 11:10:09 -524.935817 5.3237 BFGS: 30 11:10:09 -525.973073 5.0815 BFGS: 31 11:10:10 -526.992744 4.8431 BFGS: 32 11:10:11 -527.995082 4.5986 BFGS: 33 11:10:11 -528.984454 4.3415 BFGS: 34 11:10:12 -529.966452 4.0802 BFGS: 35 11:10:12 -530.946187 3.8563 BFGS: 36 11:10:13 -531.928655 3.7092 BFGS: 37 11:10:13 -532.922116 3.5678 BFGS: 38 11:10:14 -533.906382 3.4268 BFGS: 39 11:10:14 -534.891271 3.2944 BFGS: 40 11:10:14 -535.878470 3.1548 BFGS: 41 11:10:15 -536.875672 3.0091 BFGS: 42 11:10:15 -538.059928 2.9278 BFGS: 43 11:10:16 -539.278643 3.3306 BFGS: 44 11:10:16 -540.492427 4.0723 BFGS: 45 11:10:17 -542.006010 3.9225 BFGS: 46 11:10:17 -543.555378 3.4692 BFGS: 47 11:10:18 -545.131167 3.7662 BFGS: 48 11:10:18 -546.720890 3.9589 BFGS: 49 11:10:19 -548.278261 4.0573 BFGS: 50 11:10:19 -549.761535 4.0499 BFGS: 51 11:10:19 -551.151453 3.9086 BFGS: 52 11:10:20 -552.429318 3.6404 BFGS: 53 11:10:20 -553.513908 3.4633 BFGS: 54 11:10:21 -554.444638 3.6250 BFGS: 55 11:10:21 -555.251508 3.7005 BFGS: 56 11:10:22 -555.959929 3.7006 BFGS: 57 11:10:22 -556.587649 3.6751 BFGS: 58 11:10:23 -557.148784 3.6951 BFGS: 59 11:10:23 -557.657048 3.5476 BFGS: 60 11:10:24 -558.109381 3.4200 BFGS: 61 11:10:24 -558.525122 3.3880 BFGS: 62 11:10:25 -558.884831 3.4063 BFGS: 63 11:10:25 -559.226612 3.4402 BFGS: 64 11:10:25 -559.520654 3.3435 BFGS: 65 11:10:26 -559.769619 3.1898 BFGS: 66 11:10:26 -559.966659 3.0004 BFGS: 67 11:10:27 -560.130529 2.7855 BFGS: 68 11:10:27 -560.274827 2.5777 BFGS: 69 11:10:28 -560.405707 2.3565 BFGS: 70 11:10:28 -560.526953 2.1476 BFGS: 71 11:10:29 -560.641308 1.9386 BFGS: 72 11:10:29 -560.750241 1.7418 BFGS: 73 11:10:30 -560.855004 1.5993 BFGS: 74 11:10:30 -560.955891 1.6930 BFGS: 75 11:10:31 -561.054103 1.7725 BFGS: 76 11:10:31 -561.149378 1.8528 BFGS: 77 11:10:31 -561.242910 1.9150 BFGS: 78 11:10:32 -561.333888 1.9820 BFGS: 79 11:10:32 -561.423837 2.0314 BFGS: 80 11:10:33 -561.511747 2.0853 BFGS: 81 11:10:33 -561.598957 2.1211 BFGS: 82 11:10:34 -561.684481 2.1615 BFGS: 83 11:10:34 -561.769504 2.1854 BFGS: 84 11:10:35 -561.853185 2.2126 BFGS: 85 11:10:35 -561.936506 2.2257 BFGS: 86 11:10:36 -562.018841 2.2405 BFGS: 87 11:10:36 -562.100751 2.2446 BFGS: 88 11:10:37 -562.181845 2.2482 BFGS: 89 11:10:37 -562.262552 2.2432 BFGS: 90 11:10:38 -562.342588 2.2370 BFGS: 91 11:10:38 -562.422332 2.2271 BFGS: 92 11:10:38 -562.501252 2.2138 BFGS: 93 11:10:39 -562.579991 2.1933 BFGS: 94 11:10:39 -562.658222 2.1722 BFGS: 95 11:10:40 -562.735848 2.1463 BFGS: 96 11:10:40 -562.812229 2.1178 BFGS: 97 11:10:41 -562.886758 2.0932 BFGS: 98 11:10:41 -562.959361 2.0675 BFGS: 99 11:10:42 -563.030423 2.0376 BFGS: 100 11:10:42 -563.099890 2.0061 BFGS: 101 11:10:43 -563.167836 1.9742 BFGS: 102 11:10:43 -563.234416 1.9465 BFGS: 103 11:10:43 -563.299778 1.9182 BFGS: 104 11:10:43 -563.364051 1.8849 BFGS: 105 11:10:43 -563.427134 1.8514 BFGS: 106 11:10:43 -563.489125 1.8181 BFGS: 107 11:10:43 -563.550135 1.7903 BFGS: 108 11:10:44 -563.610441 1.7633 BFGS: 109 11:10:44 -563.669772 1.7344 BFGS: 110 11:10:44 -563.728256 1.7046 BFGS: 111 11:10:44 -563.785851 1.6735 BFGS: 112 11:10:44 -563.842733 1.6387 BFGS: 113 11:10:44 -563.898702 1.6109 BFGS: 114 11:10:44 -563.953932 1.5851 BFGS: 115 11:10:44 -564.008643 1.5646 BFGS: 116 11:10:44 -564.062731 1.5415 BFGS: 117 11:10:44 -564.116344 1.5179 BFGS: 118 11:10:44 -564.169609 1.4996 BFGS: 119 11:10:44 -564.222269 1.4789 BFGS: 120 11:10:44 -564.274563 1.4625 BFGS: 121 11:10:44 -564.326494 1.4489 BFGS: 122 11:10:44 -564.378217 1.4351 BFGS: 123 11:10:44 -564.429749 1.4230 BFGS: 124 11:10:44 -564.481094 1.4119 BFGS: 125 11:10:44 -564.532267 1.4022 BFGS: 126 11:10:44 -564.583376 1.3945 BFGS: 127 11:10:44 -564.634493 1.3894 BFGS: 128 11:10:44 -564.685709 1.3849 BFGS: 129 11:10:45 -564.737093 1.3815 BFGS: 130 11:10:45 -564.788804 1.3802 BFGS: 131 11:10:45 -564.840937 1.3794 BFGS: 132 11:10:45 -564.893761 1.3850 BFGS: 133 11:10:45 -564.947389 1.3853 BFGS: 134 11:10:45 -565.001820 1.3895 BFGS: 135 11:10:45 -565.057082 1.3913 BFGS: 136 11:10:45 -565.113679 1.4065 BFGS: 137 11:10:45 -565.172106 1.4153 BFGS: 138 11:10:45 -565.232278 1.4286 BFGS: 139 11:10:45 -565.291042 1.3936 BFGS: 140 11:10:45 -565.352286 1.3938 BFGS: 141 11:10:45 -565.416817 1.4033 BFGS: 142 11:10:45 -565.482726 1.4115 BFGS: 143 11:10:45 -565.550192 1.4225 BFGS: 144 11:10:45 -565.619300 1.4398 BFGS: 145 11:10:45 -565.690337 1.4523 BFGS: 146 11:10:45 -565.763137 1.4665 BFGS: 147 11:10:45 -565.837732 1.4810 BFGS: 148 11:10:45 -565.914263 1.5006 BFGS: 149 11:10:45 -565.993082 1.5203 BFGS: 150 11:10:45 -566.074534 1.5518 BFGS: 151 11:10:46 -566.158052 1.5699 BFGS: 152 11:10:46 -566.243997 1.5914 BFGS: 153 11:10:46 -566.332088 1.6135 BFGS: 154 11:10:46 -566.422894 1.6422 BFGS: 155 11:10:46 -566.515625 1.6553 BFGS: 156 11:10:46 -566.581348 1.7894 BFGS: 157 11:10:46 -566.677716 1.8141 BFGS: 158 11:10:46 -566.780925 1.8338 BFGS: 159 11:10:46 -566.886997 1.8550 BFGS: 160 11:10:46 -566.995596 1.8788 BFGS: 161 11:10:47 -567.106780 1.9114 BFGS: 162 11:10:47 -567.220758 1.9367 BFGS: 163 11:10:47 -567.337233 1.9638 BFGS: 164 11:10:48 -567.456716 1.9971 BFGS: 165 11:10:48 -567.579427 2.0295 BFGS: 166 11:10:49 -567.704871 2.0601 BFGS: 167 11:10:49 -567.833293 2.0928 BFGS: 168 11:10:50 -567.964619 2.1266 BFGS: 169 11:10:50 -568.098986 2.1672 BFGS: 170 11:10:50 -568.236607 2.2019 BFGS: 171 11:10:50 -568.377404 2.2421 BFGS: 172 11:10:50 -568.521675 2.2817 BFGS: 173 11:10:50 -568.669321 2.3251 BFGS: 174 11:10:50 -568.820371 2.3656 BFGS: 175 11:10:50 -568.974739 2.4066 BFGS: 176 11:10:50 -569.132576 2.4496 BFGS: 177 11:10:51 -569.293916 2.4928 BFGS: 178 11:10:51 -569.458831 2.5397 BFGS: 179 11:10:51 -569.627471 2.5881 BFGS: 180 11:10:51 -569.799866 2.6355 BFGS: 181 11:10:51 -569.976213 2.6835 BFGS: 182 11:10:51 -570.156242 2.7325 BFGS: 183 11:10:51 -570.340259 2.7823 BFGS: 184 11:10:51 -570.528144 2.8340 BFGS: 185 11:10:51 -570.720254 2.8950 BFGS: 186 11:10:51 -570.916341 2.9476 BFGS: 187 11:10:51 -571.116509 3.0009 BFGS: 188 11:10:51 -571.320855 3.0625 BFGS: 189 11:10:51 -571.529326 3.1171 BFGS: 190 11:10:51 -571.742065 3.1767 BFGS: 191 11:10:51 -571.959423 3.2447 BFGS: 192 11:10:52 -572.181308 3.3030 BFGS: 193 11:10:52 -572.407642 3.3604 BFGS: 194 11:10:52 -572.638320 3.4216 BFGS: 195 11:10:52 -572.873766 3.4805 BFGS: 196 11:10:52 -573.113509 3.5446 BFGS: 197 11:10:52 -573.358021 3.6042 BFGS: 198 11:10:52 -573.606814 3.6713 BFGS: 199 11:10:52 -573.860664 3.7300 BFGS: 200 11:10:52 -574.118415 3.8046 BFGS: 201 11:10:52 -574.379865 3.8293 BFGS: 202 11:10:52 -574.642794 3.8729 BFGS: 203 11:10:52 -574.916880 3.9484 BFGS: 204 11:10:52 -575.194306 4.0147 BFGS: 205 11:10:52 -575.477370 4.0924 BFGS: 206 11:10:52 -575.764847 4.1600 BFGS: 207 11:10:52 -576.058680 4.2405 BFGS: 208 11:10:53 -576.354825 4.3047 BFGS: 209 11:10:53 -576.648459 4.3656 BFGS: 210 11:10:53 -576.961030 4.4506 BFGS: 211 11:10:53 -577.271462 4.5162 BFGS: 212 11:10:53 -577.593600 4.5994 BFGS: 213 11:10:53 -577.910542 4.6553 BFGS: 214 11:10:53 -578.195409 4.6649 BFGS: 215 11:10:53 -578.538614 4.7498 BFGS: 216 11:10:53 -578.877005 4.8251 BFGS: 217 11:10:53 -579.224898 4.9153 BFGS: 218 11:10:53 -579.576443 4.9923 BFGS: 219 11:10:53 -579.933860 5.0704 BFGS: 220 11:10:53 -580.296352 5.1487 BFGS: 221 11:10:53 -580.664314 5.2270 BFGS: 222 11:10:53 -581.037528 5.3056 BFGS: 223 11:10:54 -581.416150 5.3842 BFGS: 224 11:10:54 -581.800106 5.4629 BFGS: 225 11:10:54 -582.189460 5.5416 BFGS: 226 11:10:54 -582.584303 5.6287 BFGS: 227 11:10:54 -582.984332 5.7063 BFGS: 228 11:10:54 -583.390014 5.7846 BFGS: 229 11:10:54 -583.801094 5.8626 BFGS: 230 11:10:54 -584.217947 5.9476 BFGS: 231 11:10:54 -584.640217 6.0252 BFGS: 232 11:10:54 -585.067781 6.1023 BFGS: 233 11:10:54 -585.500940 6.1793 BFGS: 234 11:10:54 -585.939483 6.2559 BFGS: 235 11:10:54 -586.383500 6.3321 BFGS: 236 11:10:54 -586.833036 6.4107 BFGS: 237 11:10:54 -587.288225 6.5032 BFGS: 238 11:10:54 -587.748500 6.5765 BFGS: 239 11:10:54 -588.214347 6.6494 BFGS: 240 11:10:54 -588.685780 6.7220 BFGS: 241 11:10:54 -589.162492 6.7936 BFGS: 242 11:10:54 -589.644759 6.8642 BFGS: 243 11:10:54 -590.132853 6.9372 BFGS: 244 11:10:54 -590.626386 7.0180 BFGS: 245 11:10:55 -591.125030 7.0854 BFGS: 246 11:10:55 -591.628834 7.1521 BFGS: 247 11:10:55 -592.137760 7.2171 BFGS: 248 11:10:55 -592.651677 7.2810 BFGS: 249 11:10:55 -593.170554 7.3431 BFGS: 250 11:10:55 -593.694281 7.4037 BFGS: 251 11:10:55 -594.222804 7.4624 BFGS: 252 11:10:55 -594.756021 7.5194 BFGS: 253 11:10:55 -595.293858 7.5742 BFGS: 254 11:10:55 -595.836210 7.6270 BFGS: 255 11:10:55 -596.383016 7.6872 BFGS: 256 11:10:55 -596.933961 7.7348 BFGS: 257 11:10:55 -597.489505 7.7915 BFGS: 258 11:10:55 -598.049001 7.8392 BFGS: 259 11:10:55 -598.612392 7.8823 BFGS: 260 11:10:55 -599.180005 7.9256 BFGS: 261 11:10:55 -599.750873 7.9579 BFGS: 262 11:10:55 -600.325912 7.9882 BFGS: 263 11:10:56 -600.904672 8.0208 BFGS: 264 11:10:56 -601.486674 8.0478 BFGS: 265 11:10:57 -602.071824 8.0672 BFGS: 266 11:10:57 -602.660318 8.0832 BFGS: 267 11:10:58 -603.251740 8.0954 BFGS: 268 11:10:58 -603.845860 8.1034 BFGS: 269 11:10:59 -604.442502 8.1073 BFGS: 270 11:11:00 -605.041432 8.1066 BFGS: 271 11:11:01 -605.642505 8.1053 BFGS: 272 11:11:01 -606.244853 8.0942 BFGS: 273 11:11:02 -606.848909 8.0784 BFGS: 274 11:11:02 -607.454923 8.0589 BFGS: 275 11:11:03 -608.061780 8.0360 BFGS: 276 11:11:04 -608.667941 8.0021 BFGS: 277 11:11:04 -609.274290 7.9738 BFGS: 278 11:11:05 -609.880526 7.9268 BFGS: 279 11:11:06 -610.485876 7.8728 BFGS: 280 11:11:07 -611.090443 7.8173 BFGS: 281 11:11:08 -611.693273 7.7497 BFGS: 282 11:11:08 -612.294510 7.6814 BFGS: 283 11:11:08 -612.893038 7.6014 BFGS: 284 11:11:09 -613.488439 7.5084 BFGS: 285 11:11:10 -614.080413 7.4070 BFGS: 286 11:11:10 -614.668567 7.2960 BFGS: 287 11:11:10 -615.252581 7.1760 BFGS: 288 11:11:10 -615.831537 7.0543 BFGS: 289 11:11:10 -616.405299 6.9195 BFGS: 290 11:11:10 -616.971851 6.7681 BFGS: 291 11:11:10 -617.531745 6.6101 BFGS: 292 11:11:10 -618.084511 6.4379 BFGS: 293 11:11:10 -618.628489 6.2512 BFGS: 294 11:11:10 -619.163431 6.0543 BFGS: 295 11:11:10 -619.687973 5.8427 BFGS: 296 11:11:11 -620.201732 5.6195 BFGS: 297 11:11:11 -620.703270 5.3812 BFGS: 298 11:11:11 -621.187212 5.1325 BFGS: 299 11:11:11 -621.645314 4.8743 BFGS: 300 11:11:11 -622.077401 4.6217 BFGS: 301 11:11:11 -622.485423 4.3661 BFGS: 302 11:11:11 -622.870025 4.0974 BFGS: 303 11:11:12 -623.229280 3.8197 BFGS: 304 11:11:12 -623.563779 3.5452 BFGS: 305 11:11:13 -623.874002 3.2594 BFGS: 306 11:11:13 -624.160218 2.9909 BFGS: 307 11:11:13 -624.423891 2.7052 BFGS: 308 11:11:14 -624.665060 2.5312 BFGS: 309 11:11:14 -624.884400 2.3776 BFGS: 310 11:11:15 -625.082810 2.2244 BFGS: 311 11:11:15 -625.261366 2.0607 BFGS: 312 11:11:15 -625.421533 1.8975 BFGS: 313 11:11:16 -625.563193 1.7309 BFGS: 314 11:11:16 -625.687751 1.5632 BFGS: 315 11:11:16 -625.796005 1.3940 BFGS: 316 11:11:17 -625.889356 1.2211 BFGS: 317 11:11:17 -625.968818 1.0476 BFGS: 318 11:11:18 -626.035707 0.9640 BFGS: 319 11:11:18 -626.091333 1.0059 BFGS: 320 11:11:18 -626.137179 1.0411 BFGS: 321 11:11:19 -626.174986 1.0670 BFGS: 322 11:11:19 -626.206710 1.0877 BFGS: 323 11:11:19 -626.234493 1.0880 BFGS: 324 11:11:20 -626.260661 1.0652 BFGS: 325 11:11:20 -626.287936 1.0117 BFGS: 326 11:11:20 -626.319343 0.9063 BFGS: 327 11:11:20 -626.349692 0.7634 BFGS: 328 11:11:21 -626.379361 0.5776 BFGS: 329 11:11:21 -626.406413 0.4308 BFGS: 330 11:11:21 -626.423275 0.2404 BFGS: 331 11:11:22 -626.427295 0.2081 BFGS: 332 11:11:22 -626.428887 0.1556 BFGS: 333 11:11:22 -626.429324 0.0909 BFGS: 334 11:11:23 -626.429610 0.0223 BFGS: 335 11:11:23 -626.429672 0.0157 BFGS: 336 11:11:23 -626.429682 0.0093 BFGS: 337 11:11:23 -626.429686 0.0060 BFGS: 338 11:11:24 -626.429691 0.0032 BFGS: 339 11:11:24 -626.429692 0.0010 BFGS: 340 11:11:24 -626.429692 0.0002 BFGS: 341 11:11:25 -626.429692 0.0001 BFGS: 342 11:11:25 -626.429692 0.0001 BFGS: 343 11:11:25 -626.429692 0.0000 BFGS: 344 11:11:25 -626.429692 0.0000 BFGS: 345 11:11:26 -626.429692 0.0000 BFGS: 346 11:11:26 -626.429692 0.0000 BFGS: 347 11:11:26 -626.429692 0.0000 BFGS: 348 11:11:27 -626.429692 0.0000 BFGS: 349 11:11:27 -626.429692 0.0000 BFGS: 350 11:11:27 -626.429692 0.0000 Minimization converged after 350 steps. Maximum force component: 5.90428988979288e-09 eV/Angstrom Maximum stress component: 9.207524124282513e-11 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 = [[0.00000000e+00 8.68095379e-01 4.02203819e-01] [0.00000000e+00 1.31904621e-01 9.02203819e-01] [1.05437142e-34 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] [5.62218038e-36 2.70467005e-01 2.50000000e-01] [0.00000000e+00 7.29532995e-01 7.50000000e-01] [5.00000000e-01 7.70467005e-01 2.50000000e-01] [5.00000000e-01 2.29532995e-01 7.50000000e-01] [8.72360005e-36 9.53553370e-01 9.04144290e-01] [2.27237752e-36 4.64466296e-02 4.04144290e-01] [6.40901703e-36 9.53553370e-01 5.95855710e-01] [0.00000000e+00 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] [3.52584020e-36 4.53149492e-01 2.50000000e-01] [0.00000000e+00 5.46850508e-01 7.50000000e-01] [5.00000000e-01 9.53149492e-01 2.50000000e-01] [5.00000000e-01 4.68505081e-02 7.50000000e-01] [4.94111130e-36 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] [0.00000000e+00 7.02061352e-01 6.64319118e-02] [0.00000000e+00 2.97938648e-01 5.66431912e-01] [1.08601509e-35 7.02061352e-01 4.33568088e-01] [0.00000000e+00 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([[2.356395134809961, -3.178413766871711e-35, 0.0], [-1.1172560088359906e-34, 13.432237573177787, 0.0], [0.0, 0.0, 10.677664667020753]]) forces = [[ 2.32358500e-31 4.21751462e-10 -2.74063082e-09] [ 3.50801088e-45 -4.21751462e-10 -2.74063082e-09] [-3.50801088e-45 4.21751462e-10 2.74063082e-09] [ 3.50801088e-45 -4.21751462e-10 2.74063082e-09] [ 7.26120312e-32 4.21751462e-10 -2.74063082e-09] [-5.80896250e-32 -4.21751462e-10 -2.74063082e-09] [-3.50801088e-45 4.21751462e-10 2.74063082e-09] [ 3.50801088e-45 -4.21751462e-10 2.74063082e-09] [ 1.16179250e-31 5.90428989e-09 0.00000000e+00] [ 4.91102344e-44 -5.90428989e-09 0.00000000e+00] [-4.91102344e-44 5.90428989e-09 0.00000000e+00] [ 1.16179250e-31 -5.90428989e-09 0.00000000e+00] [-4.06627375e-31 2.50123671e-09 -1.93608673e-09] [-2.90448125e-31 -2.50123671e-09 -1.93608673e-09] [-2.14205492e-31 2.50123671e-09 1.93608673e-09] [ 2.08045884e-44 -2.50123671e-09 1.93608673e-09] [ 1.74268875e-31 2.50123671e-09 -1.93608673e-09] [-3.48537750e-31 -2.50123671e-09 -1.93608673e-09] [ 5.80896250e-32 2.50123671e-09 1.93608673e-09] [-1.16179250e-31 -2.50123671e-09 1.93608673e-09] [ 1.74268875e-31 4.69617214e-10 0.00000000e+00] [ 5.80896250e-32 -4.69617214e-10 2.10579805e-30] [ 2.61403312e-31 4.69617214e-10 0.00000000e+00] [ 3.90614484e-45 -4.69617214e-10 -3.15869708e-30] [ 1.93174754e-44 -2.32244818e-09 0.00000000e+00] [ 1.16179250e-31 2.32244818e-09 0.00000000e+00] [ 1.93174754e-44 -2.32244818e-09 0.00000000e+00] [ 4.64717000e-31 2.32244818e-09 8.42319221e-30] [-1.74268875e-31 -2.03804901e-09 -1.75102051e-09] [ 2.61403312e-31 2.03804901e-09 -1.75102051e-09] [-5.80896250e-32 -2.03804901e-09 1.75102051e-09] [ 1.16179250e-31 2.03804901e-09 1.75102051e-09] [ 1.16179250e-31 -2.03804901e-09 -1.75102051e-09] [ 1.59746469e-31 2.03804901e-09 -1.75102051e-09] [-1.16179250e-31 -2.03804901e-09 1.75102051e-09] [ 1.16179250e-31 2.03804901e-09 1.75102051e-09]] stress = [ 1.08760441e-11 -9.20752412e-11 -4.80749110e-11 0.00000000e+00 0.00000000e+00 1.24616043e-32] energy per atom = -17.400824777258546 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0