element(s): ['C', 'F'] AFLOW prototype label: AB2_aP18_2_3i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2561', '1.0245361', '1.0867793', '92.3375', '109.5216', '94.2659', '0.74461298', '0.71178934', '0.89117856', '0.54846341', '0.82564509', '0.76692795', '0.34535893', '0.74325473', '0.63506149', '0.69254461', '0.50082444', '0.87084965', '0.92948666', '0.75302856', '0.82933108', '0.81214357', '0.77497891', '0.098446409', '0.59062948', '0.03756215', '0.79484963', '0.28038973', '0.54042785', '0.59141671', '0.18507193', '0.86094119', '0.53193952'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'F', 'F', 'F', 'F', 'F', 'F'] representative atom coordinates = [[0.74461298 0.71178934 0.89117856] [0.54846341 0.82564509 0.76692795] [0.34535893 0.74325473 0.63506149] [0.69254461 0.50082444 0.87084965] [0.92948666 0.75302856 0.82933108] [0.81214357 0.77497891 0.09844641] [0.59062948 0.03756215 0.79484963] [0.28038973 0.54042785 0.59141671] [0.18507193 0.86094119 0.53193952]] spacegroup = 2 cell = [[6.2561, 0, 0], [-0.47677958043455, 6.3918427226959, 0], [-2.2719688180247, -0.44754315762618, 6.3925162347847]] ========================================= Step Time Energy fmax BFGS: 0 11:41:50 -83.546380 32.274072 BFGS: 1 11:41:50 -86.201212 19.047024 BFGS: 2 11:41:50 -83.128233 32.284161 BFGS: 3 11:41:50 -85.920969 30.837172 BFGS: 4 11:41:50 -89.409204 8.778141 BFGS: 5 11:41:50 -89.905590 3.775738 BFGS: 6 11:41:50 -89.908158 13.355550 BFGS: 7 11:41:50 -90.180934 5.067485 BFGS: 8 11:41:50 -90.268475 3.804671 BFGS: 9 11:41:50 -90.407467 1.507472 BFGS: 10 11:41:50 -90.478770 0.754541 BFGS: 11 11:41:50 -90.557634 1.777798 BFGS: 12 11:41:50 -90.588649 0.675899 BFGS: 13 11:41:50 -90.596731 0.322387 BFGS: 14 11:41:50 -90.599359 0.217429 BFGS: 15 11:41:50 -90.602235 0.221189 BFGS: 16 11:41:50 -90.606582 0.326623 BFGS: 17 11:41:51 -90.612452 0.681366 BFGS: 18 11:41:51 -90.624698 1.119483 BFGS: 19 11:41:51 -90.638961 1.458560 BFGS: 20 11:41:51 -90.654635 1.741077 BFGS: 21 11:41:51 -90.671442 2.014239 BFGS: 22 11:41:51 -90.689112 2.293664 BFGS: 23 11:41:51 -90.707492 2.581073 BFGS: 24 11:41:51 -90.726565 2.866919 BFGS: 25 11:41:51 -90.742972 3.160457 BFGS: 26 11:41:51 -90.763800 3.387890 BFGS: 27 11:41:51 -90.786319 3.517646 BFGS: 28 11:41:51 -90.810788 3.546508 BFGS: 29 11:41:51 -90.837405 3.446610 BFGS: 30 11:41:51 -90.869444 3.195232 BFGS: 31 11:41:51 -90.897732 2.789554 BFGS: 32 11:41:51 -90.924219 2.288363 BFGS: 33 11:41:51 -90.948164 1.637016 BFGS: 34 11:41:51 -90.967061 1.406401 BFGS: 35 11:41:51 -90.989938 0.596161 BFGS: 36 11:41:51 -91.004856 1.003804 BFGS: 37 11:41:51 -91.017355 0.614113 BFGS: 38 11:41:51 -91.027273 0.567590 BFGS: 39 11:41:51 -91.038973 0.597947 BFGS: 40 11:41:51 -91.048719 0.492586 BFGS: 41 11:41:51 -91.060054 0.698719 BFGS: 42 11:41:51 -91.061270 0.539199 BFGS: 43 11:41:51 -91.070023 0.843182 BFGS: 44 11:41:51 -91.089000 0.686225 BFGS: 45 11:41:51 -91.103787 0.628337 BFGS: 46 11:41:51 -91.126395 0.508229 BFGS: 47 11:41:51 -91.136636 0.754630 BFGS: 48 11:41:51 -91.146513 1.037825 BFGS: 49 11:41:51 -91.152336 0.755299 BFGS: 50 11:41:51 -91.156830 0.498657 BFGS: 51 11:41:51 -91.161551 0.181038 BFGS: 52 11:41:51 -91.167683 0.368196 BFGS: 53 11:41:51 -91.166382 0.685099 BFGS: 54 11:41:51 -91.179007 0.516379 BFGS: 55 11:41:51 -91.181695 0.655671 BFGS: 56 11:41:51 -91.186121 0.258107 BFGS: 57 11:41:51 -91.189190 0.152149 BFGS: 58 11:41:51 -91.191682 0.269142 BFGS: 59 11:41:51 -91.191709 0.342245 BFGS: 60 11:41:52 -91.203166 0.365674 BFGS: 61 11:41:52 -91.205482 0.832543 BFGS: 62 11:41:52 -91.212209 0.768709 BFGS: 63 11:41:52 -91.222236 0.395598 BFGS: 64 11:41:52 -91.224760 0.295879 BFGS: 65 11:41:52 -91.227033 0.121735 BFGS: 66 11:41:52 -91.231641 0.255405 BFGS: 67 11:41:52 -91.234486 0.404645 BFGS: 68 11:41:52 -91.237900 0.490425 BFGS: 69 11:41:52 -91.242444 0.512737 BFGS: 70 11:41:52 -91.247341 0.532966 BFGS: 71 11:41:52 -91.253319 0.573852 BFGS: 72 11:41:52 -91.259168 0.549213 BFGS: 73 11:41:52 -91.265791 0.559484 BFGS: 74 11:41:52 -91.271575 0.496911 BFGS: 75 11:41:52 -91.277678 0.449089 BFGS: 76 11:41:52 -91.281996 0.309043 BFGS: 77 11:41:52 -91.284101 0.139852 BFGS: 78 11:41:52 -91.284690 0.074311 BFGS: 79 11:41:52 -91.285806 0.156466 BFGS: 80 11:41:52 -91.286912 0.229898 BFGS: 81 11:41:52 -91.290027 0.383923 BFGS: 82 11:41:52 -91.296288 0.532887 BFGS: 83 11:41:52 -91.301728 0.566659 BFGS: 84 11:41:52 -91.306423 0.549711 BFGS: 85 11:41:52 -91.311177 0.495416 BFGS: 86 11:41:52 -91.315456 0.411000 BFGS: 87 11:41:52 -91.319383 0.382849 BFGS: 88 11:41:52 -91.322962 0.348851 BFGS: 89 11:41:52 -91.326189 0.313835 BFGS: 90 11:41:52 -91.329053 0.278446 BFGS: 91 11:41:52 -91.331553 0.243481 BFGS: 92 11:41:52 -91.333692 0.209253 BFGS: 93 11:41:52 -91.335480 0.175932 BFGS: 94 11:41:52 -91.336929 0.143526 BFGS: 95 11:41:52 -91.338056 0.111887 BFGS: 96 11:41:52 -91.338884 0.086842 BFGS: 97 11:41:52 -91.339444 0.063359 BFGS: 98 11:41:52 -91.339792 0.033421 BFGS: 99 11:41:52 -91.339993 0.034665 BFGS: 100 11:41:52 -91.340387 0.077323 BFGS: 101 11:41:52 -91.341161 0.142430 BFGS: 102 11:41:52 -91.342284 0.202103 BFGS: 103 11:41:52 -91.343866 0.252028 BFGS: 104 11:41:52 -91.345411 0.283321 BFGS: 105 11:41:52 -91.347363 0.312448 BFGS: 106 11:41:52 -91.349458 0.323171 BFGS: 107 11:41:52 -91.351770 0.332181 BFGS: 108 11:41:52 -91.354207 0.312311 BFGS: 109 11:41:52 -91.356930 0.278141 BFGS: 110 11:41:53 -91.359255 0.116464 BFGS: 111 11:41:53 -91.359724 0.063238 BFGS: 112 11:41:53 -91.361171 0.127291 BFGS: 113 11:41:53 -91.361471 0.025187 BFGS: 114 11:41:53 -91.361578 0.018991 BFGS: 115 11:41:53 -91.361632 0.015709 BFGS: 116 11:41:53 -91.361779 0.029693 BFGS: 117 11:41:53 -91.361972 0.045724 BFGS: 118 11:41:53 -91.362376 0.066358 BFGS: 119 11:41:53 -91.362953 0.083239 BFGS: 120 11:41:53 -91.363832 0.100605 BFGS: 121 11:41:53 -91.364722 0.113885 BFGS: 122 11:41:53 -91.365772 0.124146 BFGS: 123 11:41:53 -91.366910 0.129945 BFGS: 124 11:41:53 -91.367053 0.209569 BFGS: 125 11:41:53 -91.368163 0.210627 BFGS: 126 11:41:53 -91.370271 0.137699 BFGS: 127 11:41:53 -91.368753 0.161036 BFGS: 128 11:41:53 -91.372541 0.146585 BFGS: 129 11:41:53 -91.373691 0.153822 BFGS: 130 11:41:53 -91.374832 0.159577 BFGS: 131 11:41:53 -91.375964 0.165440 BFGS: 132 11:41:53 -91.377090 0.170933 BFGS: 133 11:41:53 -91.378212 0.176202 BFGS: 134 11:41:53 -91.379334 0.181904 BFGS: 135 11:41:53 -91.380461 0.190061 BFGS: 136 11:41:53 -91.381599 0.197612 BFGS: 137 11:41:53 -91.382753 0.204152 BFGS: 138 11:41:53 -91.383928 0.209156 BFGS: 139 11:41:53 -91.385130 0.212158 BFGS: 140 11:41:53 -91.386214 0.215223 BFGS: 141 11:41:53 -91.387647 0.193703 BFGS: 142 11:41:53 -91.388955 0.202298 BFGS: 143 11:41:53 -91.390354 0.171391 BFGS: 144 11:41:53 -91.391624 0.180348 BFGS: 145 11:41:53 -91.392893 0.127016 BFGS: 146 11:41:53 -91.393941 0.142832 BFGS: 147 11:41:53 -91.394967 0.080409 BFGS: 148 11:41:53 -91.395685 0.089993 BFGS: 149 11:41:53 -91.396335 0.070066 BFGS: 150 11:41:53 -91.396701 0.048315 BFGS: 151 11:41:53 -91.396999 0.109290 BFGS: 152 11:41:53 -91.397241 0.068002 BFGS: 153 11:41:53 -91.397819 0.051716 BFGS: 154 11:41:53 -91.398512 0.038885 BFGS: 155 11:41:53 -91.399069 0.045024 BFGS: 156 11:41:53 -91.399647 0.058445 BFGS: 157 11:41:53 -91.400327 0.084482 BFGS: 158 11:41:53 -91.401067 0.107197 BFGS: 159 11:41:53 -91.401897 0.130097 BFGS: 160 11:41:53 -91.402809 0.151532 BFGS: 161 11:41:53 -91.403916 0.172477 BFGS: 162 11:41:53 -91.405084 0.210580 BFGS: 163 11:41:53 -91.406286 0.236235 BFGS: 164 11:41:54 -91.407578 0.263778 BFGS: 165 11:41:54 -91.408964 0.290726 BFGS: 166 11:41:54 -91.410461 0.317890 BFGS: 167 11:41:54 -91.411047 0.345184 BFGS: 168 11:41:54 -91.413223 0.400769 BFGS: 169 11:41:54 -91.415367 0.428396 BFGS: 170 11:41:54 -91.417520 0.448514 BFGS: 171 11:41:54 -91.419683 0.459534 BFGS: 172 11:41:54 -91.421870 0.460730 BFGS: 173 11:41:54 -91.424081 0.460571 BFGS: 174 11:41:54 -91.426305 0.454235 BFGS: 175 11:41:54 -91.428519 0.436276 BFGS: 176 11:41:54 -91.430686 0.406604 BFGS: 177 11:41:54 -91.432759 0.366071 BFGS: 178 11:41:54 -91.434688 0.316151 BFGS: 179 11:41:54 -91.436428 0.258386 BFGS: 180 11:41:54 -91.437838 0.200100 BFGS: 181 11:41:54 -91.438959 0.152557 BFGS: 182 11:41:54 -91.440744 0.096821 BFGS: 183 11:41:54 -91.441071 0.431603 BFGS: 184 11:41:54 -91.441728 0.094086 BFGS: 185 11:41:54 -91.442420 0.101378 BFGS: 186 11:41:54 -91.443034 0.094238 BFGS: 187 11:41:54 -91.443562 0.106478 BFGS: 188 11:41:54 -91.441185 0.147450 BFGS: 189 11:41:54 -91.444190 0.101594 BFGS: 190 11:41:54 -91.442157 0.171128 BFGS: 191 11:41:54 -91.445358 0.094121 BFGS: 192 11:41:54 -91.446119 0.055850 BFGS: 193 11:41:54 -91.446978 0.270954 BFGS: 194 11:41:54 -91.447609 0.189212 BFGS: 195 11:41:54 -91.448446 0.290882 BFGS: 196 11:41:54 -91.449044 0.365044 BFGS: 197 11:41:54 -91.450618 0.429121 BFGS: 198 11:41:54 -91.452399 0.432284 BFGS: 199 11:41:54 -91.454534 0.441614 BFGS: 200 11:41:54 -91.456819 0.416680 BFGS: 201 11:41:54 -91.459603 0.448222 BFGS: 202 11:41:54 -91.461859 0.298854 BFGS: 203 11:41:54 -91.465101 0.415777 BFGS: 204 11:41:54 -91.466861 0.180495 BFGS: 205 11:41:54 -91.468771 0.169601 BFGS: 206 11:41:54 -91.469355 0.182475 BFGS: 207 11:41:54 -91.469852 0.172815 BFGS: 208 11:41:54 -91.470299 0.175899 BFGS: 209 11:41:54 -91.470614 0.170109 BFGS: 210 11:41:54 -91.471687 0.135503 BFGS: 211 11:41:54 -91.472363 0.155936 BFGS: 212 11:41:55 -91.472592 0.199401 BFGS: 213 11:41:55 -91.471155 0.316004 BFGS: 214 11:41:55 -91.472645 0.303880 BFGS: 215 11:41:55 -91.474014 0.274708 BFGS: 216 11:41:55 -91.475729 0.121314 BFGS: 217 11:41:55 -91.476673 0.085783 BFGS: 218 11:41:55 -91.479846 0.087220 BFGS: 219 11:41:55 -91.480102 0.110418 BFGS: 220 11:41:55 -91.480273 0.085656 BFGS: 221 11:41:55 -91.477757 0.097345 BFGS: 222 11:41:55 -91.480730 0.112904 BFGS: 223 11:41:55 -91.480850 0.098576 BFGS: 224 11:41:55 -91.481410 0.087055 BFGS: 225 11:41:55 -91.482265 0.083497 BFGS: 226 11:41:55 -91.483173 0.089063 BFGS: 227 11:41:55 -91.483176 0.122260 BFGS: 228 11:41:55 -91.484322 0.186109 BFGS: 229 11:41:55 -91.485195 0.187836 BFGS: 230 11:41:55 -91.486195 0.264359 BFGS: 231 11:41:55 -91.486870 0.225661 BFGS: 232 11:41:55 -91.488270 0.348170 BFGS: 233 11:41:55 -91.488834 0.321306 BFGS: 234 11:41:55 -91.488855 0.410256 BFGS: 235 11:41:55 -91.490008 0.344368 BFGS: 236 11:41:55 -91.491495 0.343480 BFGS: 237 11:41:55 -91.493689 0.165169 BFGS: 238 11:41:55 -91.494917 0.130281 BFGS: 239 11:41:55 -91.496502 0.068562 BFGS: 240 11:41:55 -91.497543 0.134555 BFGS: 241 11:41:55 -91.497941 0.115137 BFGS: 242 11:41:55 -91.498095 0.090056 BFGS: 243 11:41:55 -91.498166 0.051689 BFGS: 244 11:41:55 -91.498190 0.020145 BFGS: 245 11:41:55 -91.498197 0.015851 BFGS: 246 11:41:55 -91.498215 0.010469 BFGS: 247 11:41:55 -91.498227 0.011358 BFGS: 248 11:41:55 -91.498595 0.026560 BFGS: 249 11:41:55 -91.498227 0.075309 BFGS: 250 11:41:55 -91.498285 0.043055 BFGS: 251 11:41:55 -91.498321 0.030026 BFGS: 252 11:41:55 -91.498394 0.040852 BFGS: 253 11:41:55 -91.498992 0.092380 BFGS: 254 11:41:55 -91.498838 0.145817 BFGS: 255 11:41:55 -91.499200 0.177578 BFGS: 256 11:41:55 -91.499609 0.189037 BFGS: 257 11:41:55 -91.500041 0.195255 BFGS: 258 11:41:55 -91.500474 0.194192 BFGS: 259 11:41:56 -91.500893 0.188814 BFGS: 260 11:41:56 -91.501283 0.178039 BFGS: 261 11:41:56 -91.501637 0.167080 BFGS: 262 11:41:56 -91.501949 0.147920 BFGS: 263 11:41:56 -91.502220 0.143377 BFGS: 264 11:41:56 -91.502447 0.090165 BFGS: 265 11:41:56 -91.502622 0.157129 BFGS: 266 11:41:56 -91.502786 0.098850 BFGS: 267 11:41:56 -91.502927 0.088309 BFGS: 268 11:41:56 -91.503075 0.055960 BFGS: 269 11:41:56 -91.503182 0.055945 BFGS: 270 11:41:56 -91.503206 0.069963 BFGS: 271 11:41:56 -91.503224 0.007354 BFGS: 272 11:41:56 -91.503227 0.011069 BFGS: 273 11:41:56 -91.503232 0.005735 BFGS: 274 11:41:56 -91.503233 0.006445 BFGS: 275 11:41:56 -91.503235 0.003024 BFGS: 276 11:41:56 -91.503236 0.002612 BFGS: 277 11:41:56 -91.503237 0.003760 BFGS: 278 11:41:56 -91.503238 0.004697 BFGS: 279 11:41:56 -91.503240 0.004924 BFGS: 280 11:41:56 -91.503244 0.003825 BFGS: 281 11:41:56 -91.503251 0.004911 BFGS: 282 11:41:56 -91.503268 0.008478 BFGS: 283 11:41:56 -91.503304 0.017675 BFGS: 284 11:41:56 -91.503373 0.027287 BFGS: 285 11:41:56 -91.503478 0.034578 BFGS: 286 11:41:56 -91.503580 0.026000 BFGS: 287 11:41:56 -91.503627 0.014870 BFGS: 288 11:41:56 -91.503636 0.006554 BFGS: 289 11:41:56 -91.503637 0.002915 BFGS: 290 11:41:56 -91.503638 0.001216 BFGS: 291 11:41:56 -91.503638 0.000780 BFGS: 292 11:41:56 -91.503638 0.000727 BFGS: 293 11:41:56 -91.503638 0.001129 BFGS: 294 11:41:56 -91.503638 0.002506 BFGS: 295 11:41:56 -91.503638 0.004604 BFGS: 296 11:41:56 -91.503639 0.007682 BFGS: 297 11:41:56 -91.503641 0.011765 BFGS: 298 11:41:56 -91.503645 0.016221 BFGS: 299 11:41:56 -91.503651 0.018797 BFGS: 300 11:41:56 -91.503660 0.016677 BFGS: 301 11:41:56 -91.503668 0.009798 BFGS: 302 11:41:56 -91.503671 0.003810 BFGS: 303 11:41:57 -91.503672 0.002585 BFGS: 304 11:41:57 -91.503673 0.001593 BFGS: 305 11:41:57 -91.503673 0.000484 BFGS: 306 11:41:57 -91.503673 0.000325 BFGS: 307 11:41:57 -91.503673 0.000287 BFGS: 308 11:41:57 -91.503673 0.000476 BFGS: 309 11:41:57 -91.503673 0.000863 BFGS: 310 11:41:57 -91.503673 0.001345 BFGS: 311 11:41:57 -91.503673 0.002204 BFGS: 312 11:41:57 -91.503673 0.003100 BFGS: 313 11:41:57 -91.503674 0.004664 BFGS: 314 11:41:57 -91.503677 0.005629 BFGS: 315 11:41:57 -91.503681 0.006916 BFGS: 316 11:41:57 -91.503686 0.005909 BFGS: 317 11:41:57 -91.503690 0.005466 BFGS: 318 11:41:57 -91.503692 0.003600 BFGS: 319 11:41:57 -91.503692 0.004963 BFGS: 320 11:41:57 -91.503692 0.000403 BFGS: 321 11:41:57 -91.503692 0.000512 BFGS: 322 11:41:57 -91.503692 0.000258 BFGS: 323 11:41:57 -91.503692 0.000102 BFGS: 324 11:41:57 -91.503692 0.000006 BFGS: 325 11:41:57 -91.503692 0.000003 BFGS: 326 11:41:57 -91.503692 0.000002 BFGS: 327 11:41:57 -91.503692 0.000001 BFGS: 328 11:41:57 -91.503692 0.000000 BFGS: 329 11:41:57 -91.503692 0.000000 BFGS: 330 11:41:57 -91.503692 0.000000 BFGS: 331 11:41:57 -91.503692 0.000000 Minimization converged after 331 steps. Maximum force component: 5.131924465082183e-09 eV/Angstrom Maximum stress component: 8.012074190446071e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[0.78130507 0.7478864 0.96521189] [0.21869493 0.2521136 0.03478811] [0.62434016 0.92204733 0.85335748] [0.37565984 0.07795267 0.14664252] [0.45276423 0.86638463 0.68751855] [0.54723577 0.13361537 0.31248145] [0.71693051 0.60303421 0.06863878] [0.28306949 0.39696579 0.93136122] [0.83089109 0.64717 0.80333157] [0.16910891 0.35283 0.19666843] [0.95446755 0.82103535 0.13713638] [0.04553245 0.17896465 0.86286362] [0.66063911 0.13052266 0.92390786] [0.33936089 0.86947734 0.07609214] [0.42635788 0.66649726 0.62693146] [0.57364212 0.33350274 0.37306854] [0.29692753 0.00940948 0.5719621 ] [0.70307247 0.99059052 0.4280379 ]] cellpar = Cell([[7.624900290909274, 0.6781036189945444, -0.1519961258462403], [-0.03900600351008897, 6.637180416439145, 0.3300279148167379], [-2.8340411920669464, -0.40167684519377933, 5.926391072261889]]) forces = [[-3.55607840e-09 7.20015444e-10 6.70253656e-10] [ 3.55607840e-09 -7.20015444e-10 -6.70253656e-10] [-1.63501982e-09 -2.93716463e-09 -5.13192447e-09] [ 1.63501982e-09 2.93716463e-09 5.13192447e-09] [ 3.35315320e-09 1.67294797e-09 3.08594394e-09] [-3.35315320e-09 -1.67294797e-09 -3.08594394e-09] [ 1.93312150e-09 8.32179102e-10 -1.65070779e-09] [-1.93312150e-09 -8.32179102e-10 1.65070779e-09] [-1.75214833e-09 1.27588088e-10 -2.34621915e-10] [ 1.75214833e-09 -1.27588088e-10 2.34621915e-10] [-1.66063704e-10 1.12953165e-09 9.07379149e-10] [ 1.66063704e-10 -1.12953165e-09 -9.07379149e-10] [-2.98624153e-11 -3.81974696e-09 -1.01432285e-09] [ 2.98624153e-11 3.81974696e-09 1.01432285e-09] [ 7.58871404e-10 5.66322648e-10 1.63141645e-09] [-7.58871404e-10 -5.66322648e-10 -1.63141645e-09] [ 1.34474675e-09 7.92200036e-10 1.33309128e-09] [-1.34474675e-09 -7.92200036e-10 -1.33309128e-09]] stress = [ 7.43588517e-11 8.01207419e-11 5.48863820e-11 1.01323145e-11 3.85210787e-11 -3.48500855e-12] energy per atom = -5.036619949494865 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0