element(s): ['Mo', 'S'] AFLOW prototype label: A15B19_hP68_176_h2i_efh2i Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.324', '2.0694766', '0.84035134', '0.53359375', '0.83927208', '0.34471646', '0.69100373', '0.040146573', '0.17531478', '0.016759951', '0.063468869', '0.31743306', '0.82691195', '0.87017789', '0.31512841', '0.027874835', '0.95310185', '0.01542253', '0.63576987', '0.85662265'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.83927208 0.34471646 0.25 ] [0.17531478 0.01675995 0.06346887] [0.31743306 0.82691195 0.87017789] [0. 0. 0.84035134] [0.33333333 0.66666667 0.53359375] [0.69100373 0.04014657 0.25 ] [0.31512841 0.02787484 0.95310185] [0.01542253 0.63576987 0.85662265]] spacegroup = 176 cell = [[9.324, 0, 0], [-4.662, 8.0748208648861, 0], [0, 0, 19.2958]] ========================================= Step Time Energy fmax BFGS: 0 11:48:05 -313.025434 3.602161 BFGS: 1 11:48:05 -317.591282 2.529973 BFGS: 2 11:48:05 -325.636901 1.904155 BFGS: 3 11:48:05 -329.070086 1.768382 BFGS: 4 11:48:05 -331.455862 1.528419 BFGS: 5 11:48:05 -332.968862 1.236914 BFGS: 6 11:48:05 -333.956537 0.917914 BFGS: 7 11:48:05 -334.614599 0.950807 BFGS: 8 11:48:05 -335.105415 1.018879 BFGS: 9 11:48:05 -338.872058 1.038636 BFGS: 10 11:48:05 -339.103762 1.047764 BFGS: 11 11:48:05 -339.360917 1.004789 BFGS: 12 11:48:05 -339.626023 0.942486 BFGS: 13 11:48:05 -339.849629 0.873630 BFGS: 14 11:48:05 -340.036994 0.811953 BFGS: 15 11:48:05 -340.193141 0.785597 BFGS: 16 11:48:05 -340.327800 0.778961 BFGS: 17 11:48:05 -340.447717 0.771931 BFGS: 18 11:48:05 -340.557671 0.764605 BFGS: 19 11:48:05 -340.661091 0.757072 BFGS: 20 11:48:05 -340.760412 0.749367 BFGS: 21 11:48:05 -342.614966 0.909580 BFGS: 22 11:48:05 -342.714649 0.901403 BFGS: 23 11:48:05 -342.812646 0.893648 BFGS: 24 11:48:05 -342.910191 0.885910 BFGS: 25 11:48:05 -343.007719 0.877967 BFGS: 26 11:48:06 -343.105337 0.869673 BFGS: 27 11:48:06 -343.202990 0.860929 BFGS: 28 11:48:06 -343.300535 0.851663 BFGS: 29 11:48:06 -343.397785 0.841830 BFGS: 30 11:48:06 -341.619111 0.656001 BFGS: 31 11:48:06 -341.748819 0.645123 BFGS: 32 11:48:06 -341.862875 0.631454 BFGS: 33 11:48:06 -341.962604 0.615899 BFGS: 34 11:48:06 -342.050051 0.598732 BFGS: 35 11:48:06 -342.127375 0.580074 BFGS: 36 11:48:06 -342.196792 0.646793 BFGS: 37 11:48:06 -342.260472 0.713084 BFGS: 38 11:48:06 -342.320328 0.771069 BFGS: 39 11:48:06 -342.377858 0.820374 BFGS: 40 11:48:06 -342.434130 0.861151 BFGS: 41 11:48:06 -342.489854 0.893841 BFGS: 42 11:48:06 -342.545463 0.919011 BFGS: 43 11:48:06 -342.601195 0.937264 BFGS: 44 11:48:07 -342.657147 0.949191 BFGS: 45 11:48:07 -342.713319 0.955353 BFGS: 46 11:48:07 -342.769644 0.956274 BFGS: 47 11:48:07 -342.826016 0.952436 BFGS: 48 11:48:07 -342.882298 0.944282 BFGS: 49 11:48:07 -342.938341 0.932219 BFGS: 50 11:48:07 -342.993989 0.916622 BFGS: 51 11:48:07 -342.895446 0.897834 BFGS: 52 11:48:07 -342.949534 0.876499 BFGS: 53 11:48:07 -343.001676 0.846075 BFGS: 54 11:48:07 -343.052349 0.810050 BFGS: 55 11:48:07 -343.101452 0.770102 BFGS: 56 11:48:07 -343.148760 0.727232 BFGS: 57 11:48:07 -343.194030 0.682115 BFGS: 58 11:48:07 -343.237033 0.635254 BFGS: 59 11:48:07 -343.277560 0.587048 BFGS: 60 11:48:07 -343.315426 0.537834 BFGS: 61 11:48:07 -343.350470 0.487921 BFGS: 62 11:48:07 -343.382556 0.437609 BFGS: 63 11:48:07 -343.411574 0.387202 BFGS: 64 11:48:07 -343.437445 0.337036 BFGS: 65 11:48:08 -343.460123 0.287495 BFGS: 66 11:48:08 -343.479604 0.239047 BFGS: 67 11:48:08 -341.454796 0.742335 BFGS: 68 11:48:08 -341.471130 0.748681 BFGS: 69 11:48:08 -341.484701 0.755981 BFGS: 70 11:48:08 -341.495673 0.764440 BFGS: 71 11:48:08 -341.504580 0.774242 BFGS: 72 11:48:08 -341.512730 0.785899 BFGS: 73 11:48:08 -341.522159 0.800354 BFGS: 74 11:48:08 -341.534867 0.817533 BFGS: 75 11:48:08 -341.549329 0.830676 BFGS: 76 11:48:08 -341.561593 0.832759 BFGS: 77 11:48:08 -341.571110 0.827649 BFGS: 78 11:48:08 -341.581279 0.818830 BFGS: 79 11:48:08 -341.593447 0.807021 BFGS: 80 11:48:08 -341.608495 0.791822 BFGS: 81 11:48:08 -341.626992 0.771787 BFGS: 82 11:48:08 -341.649126 0.743106 BFGS: 83 11:48:08 -341.664548 0.721534 BFGS: 84 11:48:08 -341.677849 0.704190 BFGS: 85 11:48:08 -341.691349 0.686786 BFGS: 86 11:48:08 -341.705685 0.666523 BFGS: 87 11:48:08 -341.721044 0.641200 BFGS: 88 11:48:08 -341.737393 0.609122 BFGS: 89 11:48:08 -341.754517 0.569243 BFGS: 90 11:48:08 -341.772055 0.521370 BFGS: 91 11:48:08 -341.789566 0.466273 BFGS: 92 11:48:08 -341.806634 0.405622 BFGS: 93 11:48:08 -341.822956 0.341727 BFGS: 94 11:48:08 -341.838384 0.288991 BFGS: 95 11:48:09 -341.852920 0.314252 BFGS: 96 11:48:09 -341.866687 0.323190 BFGS: 97 11:48:09 -341.879875 0.314359 BFGS: 98 11:48:09 -341.892674 0.287921 BFGS: 99 11:48:09 -341.905186 0.244969 BFGS: 100 11:48:09 -341.917350 0.186380 BFGS: 101 11:48:09 -341.928810 0.110850 BFGS: 102 11:48:09 -341.936859 0.108337 BFGS: 103 11:48:09 -341.940491 0.103372 BFGS: 104 11:48:09 -341.942459 0.089176 BFGS: 105 11:48:09 -341.943116 0.081312 BFGS: 106 11:48:09 -341.943688 0.075252 BFGS: 107 11:48:09 -341.944055 0.072634 BFGS: 108 11:48:09 -341.944275 0.071405 BFGS: 109 11:48:09 -341.944401 0.070036 BFGS: 110 11:48:09 -341.944504 0.067896 BFGS: 111 11:48:09 -341.944598 0.065377 BFGS: 112 11:48:09 -341.944694 0.063091 BFGS: 113 11:48:09 -341.944797 0.061913 BFGS: 114 11:48:09 -341.944919 0.062517 BFGS: 115 11:48:09 -341.945077 0.065291 BFGS: 116 11:48:09 -341.945303 0.070188 BFGS: 117 11:48:09 -341.945648 0.080269 BFGS: 118 11:48:09 -341.946181 0.098490 BFGS: 119 11:48:09 -343.676847 0.707406 BFGS: 120 11:48:09 -343.688733 0.720038 BFGS: 121 11:48:10 -343.700983 0.735000 BFGS: 122 11:48:10 -343.722620 0.739435 BFGS: 123 11:48:10 -343.749073 0.743267 BFGS: 124 11:48:10 -343.777838 0.747471 BFGS: 125 11:48:10 -343.773778 0.750612 BFGS: 126 11:48:10 -343.809500 0.766233 BFGS: 127 11:48:10 -343.844442 0.782592 BFGS: 128 11:48:10 -343.865591 0.867214 BFGS: 129 11:48:10 -343.902887 0.875917 BFGS: 130 11:48:10 -343.935452 0.887248 BFGS: 131 11:48:10 -343.966734 0.897808 BFGS: 132 11:48:10 -343.996524 0.904438 BFGS: 133 11:48:10 -344.032812 0.899445 BFGS: 134 11:48:10 -344.067490 0.895197 BFGS: 135 11:48:10 -344.103939 0.885441 BFGS: 136 11:48:10 -344.138490 0.876775 BFGS: 137 11:48:10 -344.172247 0.867492 BFGS: 138 11:48:10 -344.204495 0.858674 BFGS: 139 11:48:10 -344.274650 0.849751 BFGS: 140 11:48:10 -344.297810 0.813840 BFGS: 141 11:48:10 -344.334828 0.784983 BFGS: 142 11:48:11 -344.376968 0.756325 BFGS: 143 11:48:11 -344.420805 0.732229 BFGS: 144 11:48:11 -344.465647 0.714013 BFGS: 145 11:48:11 -344.511437 0.701484 BFGS: 146 11:48:11 -344.558165 0.693912 BFGS: 147 11:48:11 -344.605773 0.690476 BFGS: 148 11:48:11 -344.654165 0.690427 BFGS: 149 11:48:11 -344.703233 0.693129 BFGS: 150 11:48:11 -344.752866 0.698065 BFGS: 151 11:48:11 -344.802521 0.704751 BFGS: 152 11:48:11 -344.852176 0.712832 BFGS: 153 11:48:11 -344.901818 0.722032 BFGS: 154 11:48:11 -344.951429 0.732132 BFGS: 155 11:48:11 -345.000984 0.742958 BFGS: 156 11:48:11 -345.050453 0.754366 BFGS: 157 11:48:11 -345.099811 0.766238 BFGS: 158 11:48:11 -345.149028 0.778475 BFGS: 159 11:48:11 -345.198079 0.790990 BFGS: 160 11:48:11 -345.246940 0.803708 BFGS: 161 11:48:11 -345.295587 0.816561 BFGS: 162 11:48:11 -345.343999 0.829489 BFGS: 163 11:48:11 -345.392158 0.842436 BFGS: 164 11:48:11 -345.440048 0.855351 BFGS: 165 11:48:11 -345.487654 0.868188 BFGS: 166 11:48:11 -345.534964 0.880905 BFGS: 167 11:48:11 -345.581971 0.893465 BFGS: 168 11:48:11 -344.368396 0.905840 BFGS: 169 11:48:11 -344.412608 0.905070 BFGS: 170 11:48:11 -344.465879 0.911537 BFGS: 171 11:48:11 -344.526763 0.921191 BFGS: 172 11:48:11 -344.589249 0.931476 BFGS: 173 11:48:11 -344.649651 0.941053 BFGS: 174 11:48:11 -344.708281 0.949678 BFGS: 175 11:48:11 -344.765318 0.957280 BFGS: 176 11:48:11 -344.820869 0.963872 BFGS: 177 11:48:11 -344.875017 0.969525 BFGS: 178 11:48:11 -344.927845 0.974360 BFGS: 179 11:48:12 -344.979463 0.978543 BFGS: 180 11:48:12 -345.030017 0.982284 BFGS: 181 11:48:12 -345.079703 0.985837 BFGS: 182 11:48:12 -345.128771 0.989489 BFGS: 183 11:48:12 -345.177524 0.993552 BFGS: 184 11:48:12 -345.226368 0.998381 BFGS: 185 11:48:12 -345.275641 1.004150 BFGS: 186 11:48:12 -345.325562 1.010929 BFGS: 187 11:48:12 -345.376294 1.018738 BFGS: 188 11:48:12 -345.427960 1.027573 BFGS: 189 11:48:12 -345.480652 1.037412 BFGS: 190 11:48:12 -345.534428 1.048221 BFGS: 191 11:48:12 -345.589324 1.059957 BFGS: 192 11:48:12 -344.955494 0.900962 BFGS: 193 11:48:12 -345.015158 0.882055 BFGS: 194 11:48:12 -345.070436 0.875305 BFGS: 195 11:48:12 -345.123773 0.868022 BFGS: 196 11:48:12 -345.175849 0.861732 BFGS: 197 11:48:12 -345.227057 0.857169 BFGS: 198 11:48:12 -345.277638 0.854751 BFGS: 199 11:48:12 -345.327750 0.854730 BFGS: 200 11:48:12 -345.377505 0.857259 BFGS: 201 11:48:12 -345.426982 0.862415 BFGS: 202 11:48:12 -345.476238 0.870220 BFGS: 203 11:48:12 -345.525315 0.880653 BFGS: 204 11:48:12 -345.574245 0.893661 BFGS: 205 11:48:12 -345.623057 0.909172 BFGS: 206 11:48:12 -345.671809 0.927158 BFGS: 207 11:48:12 -345.720509 0.947325 BFGS: 208 11:48:12 -345.769237 0.969429 BFGS: 209 11:48:12 -345.818071 0.993242 BFGS: 210 11:48:12 -345.867108 1.018544 BFGS: 211 11:48:12 -345.916465 1.052266 BFGS: 212 11:48:12 -345.966271 1.113923 BFGS: 213 11:48:12 -346.016667 1.176792 BFGS: 214 11:48:12 -346.067801 1.240812 BFGS: 215 11:48:13 -346.119821 1.305916 BFGS: 216 11:48:13 -346.172874 1.372036 BFGS: 217 11:48:13 -346.227101 1.439092 BFGS: 218 11:48:13 -346.282638 1.506999 BFGS: 219 11:48:13 -346.339612 1.575659 BFGS: 220 11:48:13 -346.398146 1.644969 BFGS: 221 11:48:13 -346.458363 1.714816 BFGS: 222 11:48:13 -346.520384 1.785083 BFGS: 223 11:48:13 -346.584337 1.855649 BFGS: 224 11:48:13 -346.475365 1.926392 BFGS: 225 11:48:13 -346.548699 2.003473 BFGS: 226 11:48:13 -346.619965 2.079632 BFGS: 227 11:48:13 -342.814652 1.563910 BFGS: 228 11:48:13 -342.844111 1.576060 BFGS: 229 11:48:13 -346.751733 2.158049 BFGS: 230 11:48:13 -346.784184 2.167730 BFGS: 231 11:48:13 -346.819167 2.181254 BFGS: 232 11:48:13 -342.859135 1.060504 BFGS: 233 11:48:13 -342.889793 1.038571 BFGS: 234 11:48:13 -342.928460 1.005868 BFGS: 235 11:48:13 -342.972375 0.964916 BFGS: 236 11:48:13 -343.020526 0.917012 BFGS: 237 11:48:13 -343.073209 0.883890 BFGS: 238 11:48:13 -343.271647 0.914375 BFGS: 239 11:48:13 -345.722527 1.718664 BFGS: 240 11:48:13 -345.791096 1.716208 BFGS: 241 11:48:13 -345.889286 1.680744 BFGS: 242 11:48:13 -345.985253 1.623511 BFGS: 243 11:48:13 -346.066909 1.567286 BFGS: 244 11:48:13 -346.141908 1.513116 BFGS: 245 11:48:13 -346.223314 1.452815 BFGS: 246 11:48:13 -350.150192 2.480214 BFGS: 247 11:48:13 -350.229683 2.551975 BFGS: 248 11:48:13 -350.306643 2.624712 BFGS: 249 11:48:13 -350.384366 2.697298 BFGS: 250 11:48:13 -350.477037 2.774280 BFGS: 251 11:48:13 -350.591478 2.857663 BFGS: 252 11:48:13 -350.743655 2.945579 BFGS: 253 11:48:13 -350.931123 3.037970 BFGS: 254 11:48:13 -350.810402 3.133107 BFGS: 255 11:48:14 -347.396810 2.604083 BFGS: 256 11:48:14 -347.625028 2.677836 BFGS: 257 11:48:14 -347.864581 2.766612 BFGS: 258 11:48:14 -348.108196 2.860783 BFGS: 259 11:48:14 -348.344889 2.957890 BFGS: 260 11:48:14 -348.581849 3.054410 BFGS: 261 11:48:14 -348.802994 3.142544 BFGS: 262 11:48:14 -348.962415 3.216540 BFGS: 263 11:48:14 -349.101313 3.281036 BFGS: 264 11:48:14 -349.229335 3.340463 BFGS: 265 11:48:14 -349.349837 3.396319 BFGS: 266 11:48:14 -349.464555 3.449355 BFGS: 267 11:48:14 -349.574560 3.500027 BFGS: 268 11:48:14 -349.680595 3.548652 BFGS: 269 11:48:14 -353.068925 3.595465 BFGS: 270 11:48:14 -353.160774 3.645247 BFGS: 271 11:48:14 -353.254039 3.693892 BFGS: 272 11:48:14 -353.345536 3.740395 BFGS: 273 11:48:14 -353.434927 3.784977 BFGS: 274 11:48:14 -353.522487 3.827987 BFGS: 275 11:48:14 -340.699676 3.869711 BFGS: 276 11:48:14 -340.750350 3.883732 BFGS: 277 11:48:14 -353.708229 3.897540 BFGS: 278 11:48:14 -353.760712 3.912585 BFGS: 279 11:48:14 -353.817263 3.927555 BFGS: 280 11:48:14 -353.876928 3.942419 BFGS: 281 11:48:14 -353.939043 3.957156 BFGS: 282 11:48:14 -354.003133 3.971754 BFGS: 283 11:48:14 -354.068862 3.986203 BFGS: 284 11:48:14 -354.135995 4.000499 BFGS: 285 11:48:14 -354.204363 4.014640 BFGS: 286 11:48:14 -354.273851 4.028624 BFGS: 287 11:48:14 -354.344378 4.042453 BFGS: 288 11:48:14 -354.415889 4.056129 BFGS: 289 11:48:14 -354.488349 4.069655 BFGS: 290 11:48:14 -354.561734 4.083034 BFGS: 291 11:48:14 -354.636032 4.096266 BFGS: 292 11:48:14 -354.711236 4.109354 BFGS: 293 11:48:14 -354.787348 4.122299 BFGS: 294 11:48:14 -354.864371 4.135101 BFGS: 295 11:48:14 -354.942312 4.147760 BFGS: 296 11:48:14 -355.021181 4.160274 BFGS: 297 11:48:15 -355.100990 4.172644 BFGS: 298 11:48:15 -355.181752 4.184865 BFGS: 299 11:48:15 -355.263482 4.196935 BFGS: 300 11:48:15 -353.290520 4.208851 BFGS: 301 11:48:15 -353.346664 4.215396 BFGS: 302 11:48:15 -353.405878 4.220749 BFGS: 303 11:48:15 -353.467725 4.225534 BFGS: 304 11:48:15 -353.531922 4.230067 BFGS: 305 11:48:15 -353.598271 4.234507 BFGS: 306 11:48:15 -353.666626 4.238930 BFGS: 307 11:48:15 -353.736880 4.243367 BFGS: 308 11:48:15 -353.808953 4.247827 BFGS: 309 11:48:15 -353.882787 4.252302 BFGS: 310 11:48:15 -353.958339 4.256780 BFGS: 311 11:48:15 -354.035580 4.261244 BFGS: 312 11:48:15 -354.114491 4.265674 BFGS: 313 11:48:15 -354.195065 4.270050 BFGS: 314 11:48:15 -354.277300 4.274353 BFGS: 315 11:48:15 -354.361202 4.278560 BFGS: 316 11:48:15 -354.446785 4.282652 BFGS: 317 11:48:15 -354.534068 4.286607 BFGS: 318 11:48:16 -354.623077 4.290403 BFGS: 319 11:48:16 -354.713844 4.294019 BFGS: 320 11:48:16 -354.806404 4.297433 BFGS: 321 11:48:16 -354.900801 4.300624 BFGS: 322 11:48:16 -354.997084 4.303567 BFGS: 323 11:48:17 -355.095307 4.306240 BFGS: 324 11:48:17 -355.195530 4.308619 BFGS: 325 11:48:17 -355.297821 4.310679 BFGS: 326 11:48:17 -355.402254 4.312393 BFGS: 327 11:48:17 -355.508909 4.313734 BFGS: 328 11:48:17 -355.617875 4.314674 BFGS: 329 11:48:17 -355.729249 4.315182 BFGS: 330 11:48:17 -355.843137 4.315228 BFGS: 331 11:48:17 -355.959654 4.314776 BFGS: 332 11:48:17 -356.078925 4.313791 BFGS: 333 11:48:17 -356.201088 4.312234 BFGS: 334 11:48:17 -356.326292 4.310064 BFGS: 335 11:48:17 -356.454700 4.307235 BFGS: 336 11:48:17 -356.586491 4.303700 BFGS: 337 11:48:17 -356.721860 4.299405 BFGS: 338 11:48:17 -356.861022 4.294293 BFGS: 339 11:48:17 -357.004213 4.288301 BFGS: 340 11:48:18 -357.151691 4.281360 BFGS: 341 11:48:18 -357.303745 4.273393 BFGS: 342 11:48:18 -357.460690 4.264316 BFGS: 343 11:48:18 -357.622881 4.254033 BFGS: 344 11:48:18 -357.790711 4.242439 BFGS: 345 11:48:18 -357.964621 4.229415 BFGS: 346 11:48:18 -358.145110 4.214824 BFGS: 347 11:48:18 -358.332742 4.198512 BFGS: 348 11:48:19 -358.528157 4.180301 BFGS: 349 11:48:19 -358.732096 4.159985 BFGS: 350 11:48:19 -358.945414 4.137323 BFGS: 351 11:48:19 -359.169109 4.112028 BFGS: 352 11:48:19 -345.974949 4.083759 BFGS: 353 11:48:19 -346.202215 4.055379 BFGS: 354 11:48:19 -346.441647 4.022459 BFGS: 355 11:48:19 -346.693724 3.985188 BFGS: 356 11:48:19 -346.959526 3.943368 BFGS: 357 11:48:19 -347.240686 3.896495 BFGS: 358 11:48:19 -339.266601 2.910835 BFGS: 359 11:48:19 -339.533992 2.900771 BFGS: 360 11:48:19 -339.831871 2.897628 BFGS: 361 11:48:19 -340.169866 2.899807 BFGS: 362 11:48:19 -346.020430 3.513111 BFGS: 363 11:48:19 -346.456034 3.540544 BFGS: 364 11:48:19 -341.560544 3.560994 BFGS: 365 11:48:20 -342.060414 3.521885 BFGS: 366 11:48:20 -342.491714 3.480470 BFGS: 367 11:48:20 -342.881879 3.436724 BFGS: 368 11:48:20 -343.245038 3.390708 BFGS: 369 11:48:20 -343.589291 3.342455 BFGS: 370 11:48:20 -343.919606 3.291961 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BFGS: 771 11:48:29 -358.948904 1.032401 BFGS: 772 11:48:29 -358.953244 1.036349 BFGS: 773 11:48:29 -362.861676 1.608232 BFGS: 774 11:48:29 -362.863711 1.606310 BFGS: 775 11:48:29 -362.866910 1.603989 BFGS: 776 11:48:29 -362.870857 1.602121 BFGS: 777 11:48:29 -362.875412 1.600720 BFGS: 778 11:48:29 -358.953741 1.044634 BFGS: 779 11:48:30 -362.880685 1.598540 BFGS: 780 11:48:30 -362.881761 1.597378 BFGS: 781 11:48:30 -362.882976 1.596056 BFGS: 782 11:48:30 -362.884317 1.594625 BFGS: 783 11:48:30 -362.885775 1.593107 BFGS: 784 11:48:30 -362.887345 1.591510 BFGS: 785 11:48:30 -362.889019 1.589839 BFGS: 786 11:48:30 -362.890793 1.588094 BFGS: 787 11:48:30 -362.892660 1.586278 BFGS: 788 11:48:30 -362.894613 1.584390 BFGS: 789 11:48:30 -362.896646 1.582429 BFGS: 790 11:48:30 -362.898751 1.580396 BFGS: 791 11:48:30 -362.900920 1.578289 BFGS: 792 11:48:30 -362.903147 1.576108 BFGS: 793 11:48:30 -362.905421 1.573853 BFGS: 794 11:48:30 -362.907736 1.571522 BFGS: 795 11:48:30 -362.910083 1.569115 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BFGS: 871 11:48:33 -358.883487 0.987141 BFGS: 872 11:48:33 -358.884458 0.987780 BFGS: 873 11:48:33 -358.885423 0.988457 BFGS: 874 11:48:33 -358.886381 0.989154 BFGS: 875 11:48:33 -358.887333 0.989863 BFGS: 876 11:48:33 -358.888277 0.990580 BFGS: 877 11:48:33 -358.889216 0.991306 BFGS: 878 11:48:33 -358.890148 0.992038 BFGS: 879 11:48:33 -358.891076 0.992777 BFGS: 880 11:48:33 -358.891999 0.993522 BFGS: 881 11:48:33 -358.892918 0.994275 BFGS: 882 11:48:33 -358.893833 0.995034 BFGS: 883 11:48:33 -358.894745 0.995800 BFGS: 884 11:48:33 -358.895654 0.996572 BFGS: 885 11:48:33 -358.896561 0.997351 BFGS: 886 11:48:33 -358.897466 0.998137 BFGS: 887 11:48:33 -358.898370 0.998929 BFGS: 888 11:48:33 -358.899273 0.999728 BFGS: 889 11:48:33 -358.900175 1.000533 BFGS: 890 11:48:33 -358.901076 1.001344 BFGS: 891 11:48:33 -358.901978 1.002161 BFGS: 892 11:48:33 -358.902880 1.002984 BFGS: 893 11:48:33 -358.903782 1.003813 BFGS: 894 11:48:33 -358.904685 1.004648 BFGS: 895 11:48:33 -358.905590 1.005488 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-363.096362 1.564929 BFGS: 8686 11:50:59 -358.906534 0.996707 BFGS: 8687 11:50:59 -363.129152 1.567343 BFGS: 8688 11:50:59 -363.142192 1.568020 BFGS: 8689 11:50:59 -358.836198 0.956322 BFGS: 8690 11:50:59 -358.874054 0.977280 BFGS: 8691 11:50:59 -363.095481 1.564886 BFGS: 8692 11:50:59 -363.151065 1.568138 BFGS: 8693 11:50:59 -358.827541 0.951948 BFGS: 8694 11:50:59 -358.866840 0.973338 BFGS: 8695 11:50:59 -363.103905 1.565210 BFGS: 8696 11:50:59 -358.901129 0.993515 BFGS: 8697 11:50:59 -363.135996 1.567457 BFGS: 8698 11:51:00 -363.148915 1.568026 BFGS: 8699 11:51:00 -358.829568 0.953241 BFGS: 8700 11:51:00 -358.868546 0.974419 BFGS: 8701 11:51:00 -363.101779 1.565171 BFGS: 8702 11:51:00 -358.902596 0.994417 BFGS: 8703 11:51:00 -363.134112 1.567364 BFGS: 8704 11:51:00 -363.147087 1.567959 BFGS: 8705 11:51:00 -358.831315 0.954070 BFGS: 8706 11:51:00 -358.870012 0.975204 BFGS: 8707 11:51:00 -363.100022 1.565032 BFGS: 8708 11:51:00 -358.903837 0.995157 BFGS: 8709 11:51:00 -363.132531 1.567297 BFGS: 8710 11:51:00 -363.145541 1.567924 BFGS: 8711 11:51:00 -358.832781 0.954728 BFGS: 8712 11:51:00 -358.871246 0.975840 BFGS: 8713 11:51:00 -363.098539 1.564914 BFGS: 8714 11:51:00 -358.904883 0.995773 BFGS: 8715 11:51:00 -363.131193 1.567260 BFGS: 8716 11:51:00 -363.144232 1.567916 BFGS: 8717 11:51:00 -358.834019 0.955273 BFGS: 8718 11:51:00 -358.872288 0.976368 BFGS: 8719 11:51:00 -363.097288 1.564827 BFGS: 8720 11:51:00 -358.905767 0.996287 BFGS: 8721 11:51:00 -363.130061 1.567245 BFGS: 8722 11:51:00 -363.143124 1.567927 BFGS: 8723 11:51:00 -358.835068 0.955727 BFGS: 8724 11:51:00 -358.873172 0.976808 BFGS: 8725 11:51:00 -363.096235 1.564763 BFGS: 8726 11:51:00 -358.906516 0.996717 BFGS: 8727 11:51:00 -363.129103 1.567246 BFGS: 8728 11:51:00 -363.142184 1.567953 BFGS: 8729 11:51:00 -358.835959 0.956106 BFGS: 8730 11:51:00 -358.873922 0.977176 BFGS: 8731 11:51:00 -363.095347 1.564717 BFGS: 8732 11:51:00 -363.151087 1.568092 BFGS: 8733 11:51:00 -358.827284 0.951711 BFGS: 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-358.832277 0.954181 BFGS: 8832 11:51:02 -358.870778 0.975478 BFGS: 8833 11:51:02 -363.099135 1.564494 BFGS: 8834 11:51:02 -358.904505 0.995601 BFGS: 8835 11:51:02 -363.131660 1.567008 BFGS: 8836 11:51:02 -363.144695 1.567741 BFGS: 8837 11:51:02 -358.833490 0.954722 BFGS: 8838 11:51:02 -358.871802 0.976002 BFGS: 8839 11:51:02 -363.097925 1.564401 BFGS: 8840 11:51:02 -358.905372 0.996109 BFGS: 8841 11:51:02 -363.130557 1.566985 BFGS: 8842 11:51:02 -363.143611 1.567744 BFGS: 8843 11:51:02 -358.834516 0.955171 BFGS: 8844 11:51:02 -358.872668 0.976438 BFGS: 8845 11:51:02 -363.096901 1.564331 BFGS: 8846 11:51:02 -358.906106 0.996533 BFGS: 8847 11:51:02 -363.129621 1.566980 BFGS: 8848 11:51:02 -363.142692 1.567762 BFGS: 8849 11:51:02 -358.835385 0.955544 BFGS: 8850 11:51:02 -358.873403 0.976801 BFGS: 8851 11:51:02 -363.096033 1.564279 BFGS: 8852 11:51:02 -363.151639 1.567960 BFGS: 8853 11:51:02 -358.827414 0.951477 BFGS: 8854 11:51:02 -358.866452 0.972964 BFGS: 8855 11:51:02 -363.104857 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0.954032 BFGS: 9878 11:51:19 -358.869974 0.974700 BFGS: 9879 11:51:19 -363.108358 1.561998 BFGS: 9880 11:51:19 -358.901578 0.994611 BFGS: 9881 11:51:19 -363.137177 1.565461 BFGS: 9882 11:51:19 -363.149105 1.566688 BFGS: 9883 11:51:19 -358.836360 0.954743 BFGS: 9884 11:51:19 -358.871161 0.975399 BFGS: 9885 11:51:19 -363.106921 1.561787 BFGS: 9886 11:51:19 -358.902631 0.995294 BFGS: 9887 11:51:19 -363.135849 1.565310 BFGS: 9888 11:51:19 -363.147802 1.566560 BFGS: 9889 11:51:19 -358.837552 0.955365 BFGS: 9890 11:51:19 -358.872211 0.976008 BFGS: 9891 11:51:19 -363.105666 1.561609 BFGS: 9892 11:51:19 -358.903557 0.995890 BFGS: 9893 11:51:20 -363.134683 1.565191 BFGS: 9894 11:51:20 -363.146654 1.566463 BFGS: 9895 11:51:20 -358.838602 0.955909 BFGS: 9896 11:51:20 -358.873136 0.976540 BFGS: 9897 11:51:20 -363.104560 1.561464 BFGS: 9898 11:51:20 -358.904373 0.996411 BFGS: 9899 11:51:20 -363.133654 1.565099 BFGS: 9900 11:51:20 -363.145640 1.566390 BFGS: 9901 11:51:20 -358.839527 0.956384 BFGS: 9902 11:51:20 -358.873950 0.977005 BFGS: 9903 11:51:20 -363.103585 1.561344 BFGS: 9904 11:51:20 -358.905094 0.996867 BFGS: 9905 11:51:20 -363.132745 1.565029 BFGS: 9906 11:51:20 -363.144745 1.566338 BFGS: 9907 11:51:20 -358.840343 0.956798 BFGS: 9908 11:51:20 -358.874670 0.977411 BFGS: 9909 11:51:20 -363.102722 1.561245 BFGS: 9910 11:51:20 -358.905731 0.997267 BFGS: 9911 11:51:20 -363.131940 1.564975 BFGS: 9912 11:51:20 -363.143951 1.566301 BFGS: 9913 11:51:20 -358.841064 0.957159 BFGS: 9914 11:51:20 -358.875306 0.977767 BFGS: 9915 11:51:20 -363.101958 1.561162 BFGS: 9916 11:51:20 -358.906295 0.997619 BFGS: 9917 11:51:20 -363.131226 1.564935 BFGS: 9918 11:51:20 -363.143248 1.566277 BFGS: 9919 11:51:20 -358.841702 0.957475 BFGS: 9920 11:51:20 -358.875871 0.978080 BFGS: 9921 11:51:20 -363.101282 1.561093 BFGS: 9922 11:51:20 -363.151755 1.566967 BFGS: 9923 11:51:20 -358.834294 0.953330 BFGS: 9924 11:51:20 -358.869191 0.974095 BFGS: 9925 11:51:20 -363.109710 1.561991 BFGS: 9926 11:51:20 -358.900771 0.994103 BFGS: 9927 11:51:20 -363.138288 1.565548 BFGS: 9928 11:51:20 -363.150145 1.566785 BFGS: 9929 11:51:20 -358.835675 0.954312 BFGS: 9930 11:51:20 -358.870441 0.974958 BFGS: 9931 11:51:20 -363.108092 1.561838 BFGS: 9932 11:51:20 -358.901913 0.994861 BFGS: 9933 11:51:20 -363.136825 1.565369 BFGS: 9934 11:51:20 -363.148723 1.566627 BFGS: 9935 11:51:20 -358.836953 0.954995 BFGS: 9936 11:51:20 -358.871576 0.975629 BFGS: 9937 11:51:20 -363.106715 1.561630 BFGS: 9938 11:51:20 -358.902922 0.995518 BFGS: 9939 11:51:20 -363.135552 1.565219 BFGS: 9940 11:51:20 -363.147473 1.566500 BFGS: 9941 11:51:20 -358.838094 0.955594 BFGS: 9942 11:51:20 -358.872582 0.976217 BFGS: 9943 11:51:20 -363.105512 1.561456 BFGS: 9944 11:51:20 -358.903810 0.996094 BFGS: 9945 11:51:20 -363.134432 1.565101 BFGS: 9946 11:51:20 -363.146371 1.566402 BFGS: 9947 11:51:20 -358.839101 0.956119 BFGS: 9948 11:51:20 -358.873470 0.976731 BFGS: 9949 11:51:20 -363.104450 1.561312 BFGS: 9950 11:51:20 -358.904595 0.996598 BFGS: 9951 11:51:20 -363.133443 1.565008 BFGS: 9952 11:51:20 -363.145396 1.566328 BFGS: 9953 11:51:21 -358.839989 0.956578 BFGS: 9954 11:51:21 -358.874253 0.977181 BFGS: 9955 11:51:21 -363.103512 1.561194 BFGS: 9956 11:51:21 -358.905289 0.997039 BFGS: 9957 11:51:21 -363.132567 1.564937 BFGS: 9958 11:51:21 -363.144533 1.566274 BFGS: 9959 11:51:21 -358.840774 0.956979 BFGS: 9960 11:51:21 -358.874946 0.977575 BFGS: 9961 11:51:21 -363.102680 1.561095 BFGS: 9962 11:51:21 -358.905903 0.997428 BFGS: 9963 11:51:21 -363.131791 1.564882 BFGS: 9964 11:51:21 -363.143768 1.566235 BFGS: 9965 11:51:21 -358.841469 0.957330 BFGS: 9966 11:51:21 -358.875561 0.977921 BFGS: 9967 11:51:21 -363.101943 1.561012 BFGS: 9968 11:51:21 -363.152203 1.566928 BFGS: 9969 11:51:21 -358.834121 0.953211 BFGS: 9970 11:51:21 -358.868928 0.973958 BFGS: 9971 11:51:21 -363.110301 1.561913 BFGS: 9972 11:51:21 -358.900459 0.993962 BFGS: 9973 11:51:21 -363.138740 1.565489 BFGS: 9974 11:51:21 -363.150556 1.566738 BFGS: 9975 11:51:21 -358.835536 0.954212 BFGS: 9976 11:51:21 -358.870209 0.974840 BFGS: 9977 11:51:21 -363.108647 1.561750 BFGS: 9978 11:51:21 -358.901630 0.994740 BFGS: 9979 11:51:21 -363.137242 1.565302 BFGS: 9980 11:51:21 -363.149100 1.566573 BFGS: 9981 11:51:21 -358.836845 0.954914 BFGS: 9982 11:51:21 -358.871373 0.975531 BFGS: 9983 11:51:21 -363.107237 1.561535 BFGS: 9984 11:51:21 -358.902666 0.995415 BFGS: 9985 11:51:21 -363.135938 1.565146 BFGS: 9986 11:51:21 -363.147818 1.566440 BFGS: 9987 11:51:21 -358.838014 0.955530 BFGS: 9988 11:51:21 -358.872406 0.976135 BFGS: 9989 11:51:21 -363.106003 1.561355 BFGS: 9990 11:51:21 -358.903579 0.996008 BFGS: 9991 11:51:21 -363.134788 1.565022 BFGS: 9992 11:51:21 -363.146686 1.566336 BFGS: 9993 11:51:21 -358.839047 0.956072 BFGS: 9994 11:51:21 -358.873317 0.976665 BFGS: 9995 11:51:21 -363.104912 1.561206 BFGS: 9996 11:51:21 -358.904386 0.996527 BFGS: 9997 11:51:21 -363.133771 1.564924 BFGS: 9998 11:51:21 -363.145685 1.566258 BFGS: 9999 11:51:21 -358.839959 0.956545 BFGS: 10000 11:51:21 -358.874123 0.977130 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.8369379905892959 eV/Angstrom Maximum stress component: 0.021039175774090025 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[9.40942627e-01 2.49426693e-01 2.50000000e-01] [7.50573307e-01 6.91515934e-01 2.50000000e-01] [3.08484066e-01 5.90573732e-02 2.50000000e-01] [5.90573732e-02 7.50573307e-01 7.50000000e-01] [2.49426693e-01 3.08484066e-01 7.50000000e-01] [6.91515934e-01 9.40942627e-01 7.50000000e-01] [2.92369725e-01 5.23835149e-02 5.51921582e-02] [9.47616485e-01 2.39986210e-01 5.51921582e-02] [7.60013790e-01 7.07630275e-01 5.51921582e-02] [7.07630275e-01 9.47616485e-01 5.55192158e-01] [5.23835149e-02 7.60013790e-01 5.55192158e-01] [2.39986210e-01 2.92369725e-01 5.55192158e-01] [7.07630275e-01 9.47616485e-01 9.44807842e-01] [5.23835149e-02 7.60013790e-01 9.44807842e-01] [2.39986210e-01 2.92369725e-01 9.44807842e-01] [2.92369725e-01 5.23835149e-02 4.44807842e-01] [9.47616485e-01 2.39986210e-01 4.44807842e-01] [7.60013790e-01 7.07630275e-01 4.44807842e-01] [2.84947191e-01 9.18926513e-01 8.49465068e-01] [8.10734873e-02 3.66020679e-01 8.49465068e-01] [6.33979321e-01 7.15052809e-01 8.49465068e-01] [7.15052809e-01 8.10734873e-02 3.49465068e-01] [9.18926513e-01 6.33979321e-01 3.49465068e-01] [3.66020679e-01 2.84947191e-01 3.49465068e-01] [7.15052809e-01 8.10734873e-02 1.50534932e-01] [9.18926513e-01 6.33979321e-01 1.50534932e-01] [3.66020679e-01 2.84947191e-01 1.50534932e-01] [2.84947191e-01 9.18926513e-01 6.50534932e-01] [8.10734873e-02 3.66020679e-01 6.50534932e-01] [6.33979321e-01 7.15052809e-01 6.50534932e-01] [2.05250806e-16 2.19987151e-16 8.24618588e-01] [2.05250806e-16 2.19987151e-16 3.24618588e-01] [2.05250806e-16 2.19987151e-16 1.75381412e-01] [2.05250806e-16 2.19987151e-16 6.75381412e-01] [3.33333333e-01 6.66666667e-01 5.77807937e-01] [6.66666667e-01 3.33333333e-01 7.78079374e-02] [6.66666667e-01 3.33333333e-01 4.22192063e-01] [3.33333333e-01 6.66666667e-01 9.22192063e-01] [5.78412468e-01 9.21250247e-01 2.50000000e-01] [7.87497525e-02 6.57162221e-01 2.50000000e-01] [3.42837779e-01 4.21587532e-01 2.50000000e-01] [4.21587532e-01 7.87497525e-02 7.50000000e-01] [9.21250247e-01 3.42837779e-01 7.50000000e-01] [6.57162221e-01 5.78412468e-01 7.50000000e-01] [4.27130069e-01 9.52495338e-02 9.53971674e-01] [9.04750466e-01 3.31880535e-01 9.53971674e-01] [6.68119465e-01 5.72869931e-01 9.53971674e-01] [5.72869931e-01 9.04750466e-01 4.53971674e-01] [9.52495338e-02 6.68119465e-01 4.53971674e-01] [3.31880535e-01 4.27130069e-01 4.53971674e-01] [5.72869931e-01 9.04750466e-01 4.60283257e-02] [9.52495338e-02 6.68119465e-01 4.60283257e-02] [3.31880535e-01 4.27130069e-01 4.60283257e-02] [4.27130069e-01 9.52495338e-02 5.46028326e-01] [9.04750466e-01 3.31880535e-01 5.46028326e-01] [6.68119465e-01 5.72869931e-01 5.46028326e-01] [9.09752074e-01 5.81012730e-01 8.49051585e-01] [4.18987270e-01 3.28739344e-01 8.49051585e-01] [6.71260656e-01 9.02479263e-02 8.49051585e-01] [9.02479263e-02 4.18987270e-01 3.49051585e-01] [5.81012730e-01 6.71260656e-01 3.49051585e-01] [3.28739344e-01 9.09752074e-01 3.49051585e-01] [9.02479263e-02 4.18987270e-01 1.50948415e-01] [5.81012730e-01 6.71260656e-01 1.50948415e-01] [3.28739344e-01 9.09752074e-01 1.50948415e-01] [9.09752074e-01 5.81012730e-01 6.50948415e-01] [4.18987270e-01 3.28739344e-01 6.50948415e-01] [6.71260656e-01 9.02479263e-02 6.50948415e-01]] cellpar = Cell([[7.086146380622572, -0.22861554566149325, 1.2553895977984503e-35], [-3.345086320068355, 6.251090553385051, 3.2128887151295156e-35], [8.242557050303308e-36, 2.025981614177298e-34, 22.527949232250347]]) forces = [[-8.00897272e-02 1.92219305e-02 -7.10856737e-29] [ 2.33981834e-02 -7.89707036e-02 4.73904487e-29] [ 5.66915437e-02 5.97487730e-02 3.55428373e-29] [ 8.00897272e-02 -1.92219305e-02 3.88201745e-38] [-2.33981834e-02 7.89707036e-02 -9.47808978e-29] [-5.66915437e-02 -5.97487730e-02 9.47808978e-29] [ 1.90472859e-01 7.34279715e-02 -3.38836943e-01] [-1.58826918e-01 1.28240349e-01 -3.38836943e-01] [-3.16459408e-02 -2.01668320e-01 -3.38836943e-01] [-1.90472859e-01 -7.34279715e-02 -3.38836943e-01] [ 1.58826918e-01 -1.28240349e-01 -3.38836943e-01] [ 3.16459408e-02 2.01668320e-01 -3.38836943e-01] [-1.90472859e-01 -7.34279715e-02 3.38836943e-01] [ 1.58826918e-01 -1.28240349e-01 3.38836943e-01] [ 3.16459408e-02 2.01668320e-01 3.38836943e-01] [ 1.90472859e-01 7.34279715e-02 3.38836943e-01] [-1.58826918e-01 1.28240349e-01 3.38836943e-01] [-3.16459408e-02 -2.01668320e-01 3.38836943e-01] [ 1.87224945e-03 -2.26051885e-01 3.91887390e-02] [ 1.94830550e-01 1.14647358e-01 3.91887390e-02] [-1.96702800e-01 1.11404527e-01 3.91887390e-02] [-1.87224945e-03 2.26051885e-01 3.91887390e-02] [-1.94830550e-01 -1.14647358e-01 3.91887390e-02] [ 1.96702800e-01 -1.11404527e-01 3.91887390e-02] [-1.87224945e-03 2.26051885e-01 -3.91887390e-02] [-1.94830550e-01 -1.14647358e-01 -3.91887390e-02] [ 1.96702800e-01 -1.11404527e-01 -3.91887390e-02] [ 1.87224945e-03 -2.26051885e-01 -3.91887390e-02] [ 1.94830550e-01 1.14647358e-01 -3.91887390e-02] [-1.96702800e-01 1.11404527e-01 -3.91887390e-02] [ 7.45331149e-30 -2.40468682e-31 -8.36937991e-01] [-3.06220023e-37 -7.52674362e-36 -8.36937991e-01] [ 7.86980304e-30 1.26690611e-29 8.36937991e-01] [ 3.06220023e-37 7.52674362e-36 8.36937991e-01] [-3.62253320e-30 3.34760843e-30 -9.18317982e-02] [ 3.72665587e-30 -1.20231403e-31 -9.18317982e-02] [ 3.35995446e-38 8.25860946e-37 9.18317982e-02] [-8.79602574e-31 1.64374781e-30 9.18317982e-02] [ 1.22797791e-01 2.15354632e-01 -1.77714168e-29] [-2.47901478e-01 -1.33130933e-03 -4.14666435e-29] [ 1.25103687e-01 -2.14023323e-01 -5.33142564e-29] [-1.22797791e-01 -2.15354632e-01 -1.57614845e-36] [ 2.47901478e-01 1.33130933e-03 4.96976512e-37] [-1.25103687e-01 2.14023323e-01 1.07917194e-36] [-9.80729019e-02 -2.99016056e-02 1.89613817e-02] [ 7.49320010e-02 -6.99828216e-02 1.89613817e-02] [ 2.31409009e-02 9.98844272e-02 1.89613817e-02] [ 9.80729019e-02 2.99016056e-02 1.89613817e-02] [-7.49320010e-02 6.99828216e-02 1.89613817e-02] [-2.31409009e-02 -9.98844272e-02 1.89613817e-02] [ 9.80729019e-02 2.99016056e-02 -1.89613817e-02] [-7.49320010e-02 6.99828216e-02 -1.89613817e-02] [-2.31409009e-02 -9.98844272e-02 -1.89613817e-02] [-9.80729019e-02 -2.99016056e-02 -1.89613817e-02] [ 7.49320010e-02 -6.99828216e-02 -1.89613817e-02] [ 2.31409009e-02 9.98844272e-02 -1.89613817e-02] [ 1.16267091e-01 -2.24492212e-02 2.01634565e-02] [-3.86919495e-02 1.11914865e-01 2.01634565e-02] [-7.75751413e-02 -8.94656437e-02 2.01634565e-02] [-1.16267091e-01 2.24492212e-02 2.01634565e-02] [ 3.86919495e-02 -1.11914865e-01 2.01634565e-02] [ 7.75751413e-02 8.94656437e-02 2.01634565e-02] [-1.16267091e-01 2.24492212e-02 -2.01634565e-02] [ 3.86919495e-02 -1.11914865e-01 -2.01634565e-02] [ 7.75751413e-02 8.94656437e-02 -2.01634565e-02] [ 1.16267091e-01 -2.24492212e-02 -2.01634565e-02] [-3.86919495e-02 1.11914865e-01 -2.01634565e-02] [-7.75751413e-02 -8.94656437e-02 -2.01634565e-02]] stress = [ 2.49549274e-03 2.49549274e-03 -2.10391758e-02 -1.47764681e-32 -1.36546121e-32 -1.50662916e-17] energy per atom = -5.277560629768707 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0