element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 16:04:20 -136.672962 79.731317 BFGS: 1 16:04:20 -139.728299 75.811913 BFGS: 2 16:04:20 -138.820890 73.368257 BFGS: 3 16:04:20 -138.076517 70.939345 BFGS: 4 16:04:20 -137.340690 68.591040 BFGS: 5 16:04:20 -136.611864 66.332825 BFGS: 6 16:04:20 -135.900566 64.184638 BFGS: 7 16:04:20 -135.207604 62.135879 BFGS: 8 16:04:20 -134.533744 60.177441 BFGS: 9 16:04:20 -133.879659 58.302670 BFGS: 10 16:04:20 -133.245842 56.505594 BFGS: 11 16:04:20 -132.632710 54.781194 BFGS: 12 16:04:20 -132.044890 53.136906 BFGS: 13 16:04:20 -131.482899 51.569467 BFGS: 14 16:04:20 -130.946059 46.853912 BFGS: 15 16:04:20 -131.500736 45.422381 BFGS: 16 16:04:20 -131.590024 44.138827 BFGS: 17 16:04:21 -131.471302 42.943817 BFGS: 18 16:04:21 -131.245920 41.813427 BFGS: 19 16:04:21 -130.962602 40.735705 BFGS: 20 16:04:21 -130.646891 39.703477 BFGS: 21 16:04:21 -130.313030 38.712030 BFGS: 22 16:04:21 -129.968667 37.757766 BFGS: 23 16:04:21 -129.618332 36.837857 BFGS: 24 16:04:21 -129.264364 35.950000 BFGS: 25 16:04:21 -128.907873 35.092028 BFGS: 26 16:04:21 -128.549302 34.262414 BFGS: 27 16:04:21 -128.188556 33.459426 BFGS: 28 16:04:21 -127.825658 33.481939 BFGS: 29 16:04:21 -127.235623 32.688535 BFGS: 30 16:04:21 -126.746192 31.915414 BFGS: 31 16:04:21 -126.310528 31.164014 BFGS: 32 16:04:21 -125.902634 30.434288 BFGS: 33 16:04:21 -125.508138 30.079426 BFGS: 34 16:04:21 -125.010798 29.041307 BFGS: 35 16:04:21 -124.663192 28.372325 BFGS: 36 16:04:21 -124.298318 27.724010 BFGS: 37 16:04:21 -123.921520 27.095026 BFGS: 38 16:04:21 -123.535877 26.484494 BFGS: 39 16:04:21 -123.143411 25.891525 BFGS: 40 16:04:21 -122.745426 25.315255 BFGS: 41 16:04:21 -122.342636 24.755286 BFGS: 42 16:04:21 -121.935853 24.210853 BFGS: 43 16:04:22 -121.525402 23.681432 BFGS: 44 16:04:22 -121.111838 23.166470 BFGS: 45 16:04:22 -120.695553 22.665465 BFGS: 46 16:04:22 -120.276815 22.177797 BFGS: 47 16:04:22 -119.855837 21.703372 BFGS: 48 16:04:22 -119.432954 21.241617 BFGS: 49 16:04:22 -119.008498 20.792006 BFGS: 50 16:04:22 -118.582832 20.354046 BFGS: 51 16:04:22 -118.155852 19.927872 BFGS: 52 16:04:22 -117.727955 19.512586 BFGS: 53 16:04:22 -117.299416 19.108314 BFGS: 54 16:04:22 -116.870346 18.714413 BFGS: 55 16:04:22 -116.440946 18.330614 BFGS: 56 16:04:22 -116.011393 17.956756 BFGS: 57 16:04:22 -115.581952 17.592416 BFGS: 58 16:04:22 -115.152678 17.237319 BFGS: 59 16:04:22 -114.723829 16.891186 BFGS: 60 16:04:22 -114.295481 16.553751 BFGS: 61 16:04:22 -113.867841 16.224754 BFGS: 62 16:04:22 -113.440979 15.903894 BFGS: 63 16:04:22 -113.015049 15.590991 BFGS: 64 16:04:22 -112.590146 15.285864 BFGS: 65 16:04:22 -112.166167 13.636992 BFGS: 66 16:04:22 -111.971604 13.351077 BFGS: 67 16:04:22 -111.719715 13.078339 BFGS: 68 16:04:22 -111.428896 13.105279 BFGS: 69 16:04:22 -111.029769 12.569179 BFGS: 70 16:04:22 -110.699084 12.322273 BFGS: 71 16:04:22 -110.334119 12.085175 BFGS: 72 16:04:22 -109.951517 11.855802 BFGS: 73 16:04:22 -109.560005 11.632742 BFGS: 74 16:04:22 -109.164270 11.415748 BFGS: 75 16:04:22 -108.766839 11.204130 BFGS: 76 16:04:22 -108.369359 10.997605 BFGS: 77 16:04:22 -107.972705 10.795747 BFGS: 78 16:04:22 -107.577405 10.598618 BFGS: 79 16:04:22 -107.183737 10.405925 BFGS: 80 16:04:22 -106.791838 10.217641 BFGS: 81 16:04:22 -106.402077 10.488262 BFGS: 82 16:04:22 -106.007141 9.846686 BFGS: 83 16:04:22 -105.694856 9.656975 BFGS: 84 16:04:23 -105.352365 9.475757 BFGS: 85 16:04:23 -104.992600 9.301279 BFGS: 86 16:04:23 -104.623125 9.527542 BFGS: 87 16:04:23 -104.234750 9.224315 BFGS: 88 16:04:23 -103.862976 9.171623 BFGS: 89 16:04:23 -103.468742 8.881246 BFGS: 90 16:04:23 -103.092380 8.715855 BFGS: 91 16:04:23 -102.713815 8.673208 BFGS: 92 16:04:23 -102.321123 8.399648 BFGS: 93 16:04:23 -101.945732 8.246539 BFGS: 94 16:04:23 -101.570879 8.097288 BFGS: 95 16:04:23 -101.197180 7.951697 BFGS: 96 16:04:23 -100.825165 7.921025 BFGS: 97 16:04:23 -100.444620 7.671724 BFGS: 98 16:04:23 -100.078799 7.535832 BFGS: 99 16:04:23 -99.715021 7.403108 BFGS: 100 16:04:23 -99.353415 7.273435 BFGS: 101 16:04:23 -98.994148 7.146710 BFGS: 102 16:04:23 -98.637313 7.022835 BFGS: 103 16:04:23 -98.282971 6.901722 BFGS: 104 16:04:23 -97.931156 6.783282 BFGS: 105 16:04:23 -97.581887 6.667439 BFGS: 106 16:04:23 -97.235291 6.553875 BFGS: 107 16:04:23 -96.891181 6.443022 BFGS: 108 16:04:23 -96.549658 6.334544 BFGS: 109 16:04:23 -96.210699 6.228389 BFGS: 110 16:04:23 -95.874316 6.124489 BFGS: 111 16:04:23 -95.540718 6.022642 BFGS: 112 16:04:23 -95.209447 5.923085 BFGS: 113 16:04:23 -94.880756 5.825596 BFGS: 114 16:04:23 -94.554657 5.729969 BFGS: 115 16:04:23 -94.230907 5.636511 BFGS: 116 16:04:23 -93.909605 5.544975 BFGS: 117 16:04:23 -93.590761 5.455317 BFGS: 118 16:04:23 -93.274475 5.367319 BFGS: 119 16:04:23 -92.960473 5.281277 BFGS: 120 16:04:23 -92.648842 5.196976 BFGS: 121 16:04:23 -92.339585 5.114372 BFGS: 122 16:04:23 -92.032662 5.033421 BFGS: 123 16:04:23 -91.728058 4.954083 BFGS: 124 16:04:23 -91.425761 4.876319 BFGS: 125 16:04:23 -91.125726 4.800093 BFGS: 126 16:04:23 -90.827937 4.725366 BFGS: 127 16:04:23 -90.532383 4.652104 BFGS: 128 16:04:24 -90.239023 4.580269 BFGS: 129 16:04:24 -89.947854 4.509828 BFGS: 130 16:04:24 -89.658873 4.440747 BFGS: 131 16:04:24 -89.372000 4.372995 BFGS: 132 16:04:24 -89.087254 4.306543 BFGS: 133 16:04:24 -88.804610 4.241357 BFGS: 134 16:04:24 -88.524036 4.177409 BFGS: 135 16:04:24 -88.245526 4.114670 BFGS: 136 16:04:24 -87.969037 4.053112 BFGS: 137 16:04:24 -87.694582 3.992706 BFGS: 138 16:04:24 -87.422115 3.933428 BFGS: 139 16:04:24 -87.151706 3.875110 BFGS: 140 16:04:24 -86.883148 3.818022 BFGS: 141 16:04:24 -86.616506 3.761983 BFGS: 142 16:04:24 -86.351790 3.706972 BFGS: 143 16:04:24 -86.088985 3.652963 BFGS: 144 16:04:25 -85.828252 3.599905 BFGS: 145 16:04:25 -85.569283 3.547686 BFGS: 146 16:04:25 -85.312044 3.496562 BFGS: 147 16:04:25 -85.056650 3.446354 BFGS: 148 16:04:25 -84.803002 3.397045 BFGS: 149 16:04:25 -84.551532 3.251290 BFGS: 150 16:04:25 -84.307647 3.203350 BFGS: 151 16:04:25 -84.064886 3.156426 BFGS: 152 16:04:25 -83.823354 3.110468 BFGS: 153 16:04:25 -83.583104 3.065432 BFGS: 154 16:04:25 -83.344407 3.021246 BFGS: 155 16:04:25 -83.106926 2.977946 BFGS: 156 16:04:25 -82.870853 2.935466 BFGS: 157 16:04:25 -82.636265 2.893775 BFGS: 158 16:04:25 -82.403114 2.852850 BFGS: 159 16:04:25 -82.171446 2.812666 BFGS: 160 16:04:25 -81.941278 2.773200 BFGS: 161 16:04:25 -81.712562 2.734437 BFGS: 162 16:04:25 -81.485369 2.696352 BFGS: 163 16:04:25 -81.259606 2.658933 BFGS: 164 16:04:25 -81.035355 2.622159 BFGS: 165 16:04:25 -80.812542 2.586017 BFGS: 166 16:04:25 -80.591205 2.550490 BFGS: 167 16:04:25 -80.371302 2.515566 BFGS: 168 16:04:25 -80.152841 2.481229 BFGS: 169 16:04:25 -79.935808 2.447466 BFGS: 170 16:04:25 -79.720186 2.414265 BFGS: 171 16:04:25 -79.506095 2.381417 BFGS: 172 16:04:26 -79.293237 2.349319 BFGS: 173 16:04:26 -79.081784 2.317745 BFGS: 174 16:04:26 -78.871919 2.286687 BFGS: 175 16:04:26 -78.663190 2.256130 BFGS: 176 16:04:26 -78.455805 2.226068 BFGS: 177 16:04:26 -78.250240 2.196132 BFGS: 178 16:04:26 -78.045488 2.167041 BFGS: 179 16:04:26 -77.842039 2.138414 BFGS: 180 16:04:26 -77.639516 1.993613 BFGS: 181 16:04:26 -77.445283 1.965328 BFGS: 182 16:04:26 -77.251786 1.937789 BFGS: 183 16:04:26 -77.059209 1.910807 BFGS: 184 16:04:26 -76.867563 1.884356 BFGS: 185 16:04:26 -76.676924 1.858407 BFGS: 186 16:04:26 -76.487282 1.832942 BFGS: 187 16:04:26 -76.298687 1.807936 BFGS: 188 16:04:26 -76.111147 1.783374 BFGS: 189 16:04:26 -75.924665 1.759240 BFGS: 190 16:04:26 -75.739261 1.735517 BFGS: 191 16:04:26 -75.554941 1.712193 BFGS: 192 16:04:26 -75.371687 1.689257 BFGS: 193 16:04:26 -75.189518 1.666696 BFGS: 194 16:04:26 -75.008433 1.644500 BFGS: 195 16:04:26 -74.828425 1.622660 BFGS: 196 16:04:26 -74.649481 1.601166 BFGS: 197 16:04:26 -74.471604 1.580011 BFGS: 198 16:04:26 -74.294787 1.559186 BFGS: 199 16:04:26 -74.119029 1.538683 BFGS: 200 16:04:26 -73.944319 1.518496 BFGS: 201 16:04:26 -73.770645 1.498617 BFGS: 202 16:04:27 -73.598000 1.479039 BFGS: 203 16:04:27 -73.426379 1.459759 BFGS: 204 16:04:27 -73.255783 1.440767 BFGS: 205 16:04:27 -73.086430 1.422009 BFGS: 206 16:04:27 -72.917836 1.403584 BFGS: 207 16:04:27 -72.750231 1.385431 BFGS: 208 16:04:27 -72.583617 1.367545 BFGS: 209 16:04:27 -72.417978 1.349922 BFGS: 210 16:04:27 -72.253310 1.332557 BFGS: 211 16:04:27 -72.089598 1.315445 BFGS: 212 16:04:27 -71.926828 1.298580 BFGS: 213 16:04:27 -71.765003 1.281959 BFGS: 214 16:04:27 -71.604115 1.265577 BFGS: 215 16:04:27 -71.444157 1.249429 BFGS: 216 16:04:27 -71.285116 1.233513 BFGS: 217 16:04:27 -71.126979 1.217822 BFGS: 218 16:04:27 -70.969742 1.202354 BFGS: 219 16:04:27 -70.813400 1.187105 BFGS: 220 16:04:27 -70.657947 1.172071 BFGS: 221 16:04:27 -70.503377 1.157247 BFGS: 222 16:04:28 -70.349673 1.142630 BFGS: 223 16:04:28 -70.196822 1.128218 BFGS: 224 16:04:28 -70.044829 1.114006 BFGS: 225 16:04:28 -69.893684 1.099991 BFGS: 226 16:04:28 -69.743383 1.086170 BFGS: 227 16:04:28 -69.593919 1.072538 BFGS: 228 16:04:28 -69.445272 1.059093 BFGS: 229 16:04:28 -69.297443 1.045832 BFGS: 230 16:04:28 -69.150430 1.032752 BFGS: 231 16:04:28 -69.004563 1.019574 BFGS: 232 16:04:28 -68.859145 1.006857 BFGS: 233 16:04:28 -68.714509 0.994311 BFGS: 234 16:04:28 -68.570657 0.981933 BFGS: 235 16:04:28 -68.427583 0.969722 BFGS: 236 16:04:28 -68.285287 0.957673 BFGS: 237 16:04:28 -68.143762 0.945783 BFGS: 238 16:04:28 -68.002992 0.934052 BFGS: 239 16:04:28 -67.862963 0.922477 BFGS: 240 16:04:28 -67.723687 0.911053 BFGS: 241 16:04:28 -67.585158 0.899779 BFGS: 242 16:04:28 -67.446661 0.828000 BFGS: 243 16:04:28 -67.313088 0.816836 BFGS: 244 16:04:28 -67.180145 0.805865 BFGS: 245 16:04:28 -67.047839 0.795079 BFGS: 246 16:04:28 -66.916178 0.784469 BFGS: 247 16:04:29 -66.785174 0.774026 BFGS: 248 16:04:29 -66.654812 0.763743 BFGS: 249 16:04:29 -66.525115 0.753620 BFGS: 250 16:04:29 -66.396080 0.743647 BFGS: 251 16:04:29 -66.267699 0.733820 BFGS: 252 16:04:29 -66.139976 0.724135 BFGS: 253 16:04:29 -66.012911 0.714586 BFGS: 254 16:04:29 -65.886493 0.705171 BFGS: 255 16:04:29 -65.760728 0.695886 BFGS: 256 16:04:29 -65.635615 0.686727 BFGS: 257 16:04:29 -65.511146 0.677692 BFGS: 258 16:04:29 -65.387319 0.668778 BFGS: 259 16:04:29 -65.264136 0.659982 BFGS: 260 16:04:29 -65.141585 0.651302 BFGS: 261 16:04:29 -65.019670 0.642735 BFGS: 262 16:04:29 -64.898386 0.634279 BFGS: 263 16:04:29 -64.777721 0.625932 BFGS: 264 16:04:29 -64.657680 0.617692 BFGS: 265 16:04:29 -64.538254 0.609557 BFGS: 266 16:04:29 -64.419777 0.601457 BFGS: 267 16:04:29 -64.301580 0.593525 BFGS: 268 16:04:29 -64.183988 0.585693 BFGS: 269 16:04:30 -64.066995 0.577959 BFGS: 270 16:04:30 -63.950603 0.570321 BFGS: 271 16:04:30 -63.834800 0.562779 BFGS: 272 16:04:30 -63.719589 0.555330 BFGS: 273 16:04:30 -63.604958 0.547973 BFGS: 274 16:04:30 -63.490913 0.540706 BFGS: 275 16:04:30 -63.377453 0.533527 BFGS: 276 16:04:30 -63.264554 0.526436 BFGS: 277 16:04:30 -63.152229 0.519431 BFGS: 278 16:04:30 -63.040474 0.512511 BFGS: 279 16:04:30 -62.929281 0.505674 BFGS: 280 16:04:30 -62.818642 0.498920 BFGS: 281 16:04:30 -62.708566 0.492246 BFGS: 282 16:04:30 -62.599044 0.485651 BFGS: 283 16:04:30 -62.490063 0.479136 BFGS: 284 16:04:30 -62.381634 0.472697 BFGS: 285 16:04:30 -62.273747 0.466334 BFGS: 286 16:04:30 -62.166393 0.460047 BFGS: 287 16:04:30 -62.059579 0.453834 BFGS: 288 16:04:31 -61.953300 0.447693 BFGS: 289 16:04:31 -61.847541 0.441625 BFGS: 290 16:04:31 -61.742316 0.435626 BFGS: 291 16:04:31 -61.637612 0.429698 BFGS: 292 16:04:31 -61.533424 0.423838 BFGS: 293 16:04:31 -61.429758 0.418046 BFGS: 294 16:04:31 -61.326601 0.412321 BFGS: 295 16:04:31 -61.223955 0.406662 BFGS: 296 16:04:31 -61.121823 0.401067 BFGS: 297 16:04:31 -61.020188 0.395536 BFGS: 298 16:04:31 -60.919060 0.390069 BFGS: 299 16:04:31 -60.818433 0.384663 BFGS: 300 16:04:31 -60.718298 0.379319 BFGS: 301 16:04:31 -60.618665 0.374035 BFGS: 302 16:04:31 -60.519517 0.368811 BFGS: 303 16:04:31 -60.420862 0.363646 BFGS: 304 16:04:31 -60.322696 0.358538 BFGS: 305 16:04:31 -60.225011 0.353487 BFGS: 306 16:04:31 -60.127814 0.348493 BFGS: 307 16:04:31 -60.031091 0.343554 BFGS: 308 16:04:31 -59.933954 0.287286 BFGS: 309 16:04:31 -59.844426 0.282232 BFGS: 310 16:04:31 -59.755389 0.277266 BFGS: 311 16:04:32 -59.667142 0.272085 BFGS: 312 16:04:32 -59.579110 0.267290 BFGS: 313 16:04:32 -59.491591 0.262569 BFGS: 314 16:04:32 -59.404591 0.257918 BFGS: 315 16:04:32 -59.318112 0.253334 BFGS: 316 16:04:32 -59.232165 0.248815 BFGS: 317 16:04:32 -59.146750 0.244358 BFGS: 318 16:04:32 -59.061878 0.239960 BFGS: 319 16:04:32 -58.977544 0.235619 BFGS: 320 16:04:32 -58.893757 0.231335 BFGS: 321 16:04:32 -58.810528 0.227104 BFGS: 322 16:04:32 -58.727851 0.222925 BFGS: 323 16:04:32 -58.645737 0.218797 BFGS: 324 16:04:32 -58.564192 0.214718 BFGS: 325 16:04:32 -58.483217 0.210687 BFGS: 326 16:04:32 -58.402823 0.206702 BFGS: 327 16:04:32 -58.323010 0.202764 BFGS: 328 16:04:32 -58.243789 0.198869 BFGS: 329 16:04:32 -58.165166 0.195018 BFGS: 330 16:04:32 -58.087020 0.182339 BFGS: 331 16:04:32 -58.011787 0.178647 BFGS: 332 16:04:32 -57.937351 0.183693 BFGS: 333 16:04:32 -57.863435 0.171399 BFGS: 334 16:04:32 -57.792452 0.167832 BFGS: 335 16:04:33 -57.722119 0.164305 BFGS: 336 16:04:33 -57.652447 0.160818 BFGS: 337 16:04:33 -57.583449 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0.000000 BFGS: 9776 16:05:59 -57.945802 0.000000 BFGS: 9777 16:05:59 -57.945802 0.000000 BFGS: 9778 16:05:59 -57.945802 0.000000 BFGS: 9779 16:05:59 -57.945802 0.000000 BFGS: 9780 16:05:59 -57.945802 0.000000 BFGS: 9781 16:05:59 -57.945802 0.000000 BFGS: 9782 16:05:59 -57.945802 0.000000 BFGS: 9783 16:05:59 -57.945802 0.000000 BFGS: 9784 16:05:59 -57.945802 0.000000 BFGS: 9785 16:05:59 -57.945802 0.000000 BFGS: 9786 16:05:59 -57.945802 0.000000 BFGS: 9787 16:05:59 -57.945802 0.000000 BFGS: 9788 16:05:59 -57.945802 0.000000 BFGS: 9789 16:05:59 -57.945802 0.000000 BFGS: 9790 16:05:59 -57.945802 0.000000 BFGS: 9791 16:05:59 -57.945802 0.000000 BFGS: 9792 16:05:59 -57.945802 0.000000 BFGS: 9793 16:05:59 -57.945802 0.000000 BFGS: 9794 16:05:59 -57.945802 0.000000 BFGS: 9795 16:05:59 -57.945802 0.000000 BFGS: 9796 16:05:59 -57.945802 0.000000 BFGS: 9797 16:05:59 -57.945802 0.000000 BFGS: 9798 16:05:59 -57.945802 0.000000 BFGS: 9799 16:05:59 -57.945802 0.000000 BFGS: 9800 16:05:59 -57.945802 0.000000 BFGS: 9801 16:05:59 -57.945802 0.000000 BFGS: 9802 16:05:59 -57.945802 0.000000 BFGS: 9803 16:05:59 -57.945802 0.000000 BFGS: 9804 16:05:59 -57.945802 0.000000 BFGS: 9805 16:05:59 -57.945802 0.000000 BFGS: 9806 16:05:59 -57.945802 0.000000 BFGS: 9807 16:05:59 -57.945802 0.000000 BFGS: 9808 16:05:59 -57.945802 0.000000 BFGS: 9809 16:05:59 -57.945802 0.000000 BFGS: 9810 16:05:59 -57.945802 0.000000 BFGS: 9811 16:05:59 -57.945802 0.000000 BFGS: 9812 16:05:59 -57.945802 0.000000 BFGS: 9813 16:06:00 -57.945802 0.000000 BFGS: 9814 16:06:00 -57.945802 0.000000 BFGS: 9815 16:06:00 -57.945802 0.000000 BFGS: 9816 16:06:00 -57.945802 0.000000 BFGS: 9817 16:06:00 -57.945802 0.000000 BFGS: 9818 16:06:00 -57.945802 0.000000 BFGS: 9819 16:06:00 -57.945802 0.000000 BFGS: 9820 16:06:00 -57.945802 0.000000 BFGS: 9821 16:06:00 -57.945802 0.000000 BFGS: 9822 16:06:00 -57.945802 0.000000 BFGS: 9823 16:06:00 -57.945802 0.000000 BFGS: 9824 16:06:00 -57.945802 0.000000 BFGS: 9825 16:06:00 -57.945802 0.000000 BFGS: 9826 16:06:00 -57.945802 0.000000 BFGS: 9827 16:06:00 -57.945802 0.000000 BFGS: 9828 16:06:00 -57.945802 0.000000 BFGS: 9829 16:06:00 -57.945802 0.000000 BFGS: 9830 16:06:00 -57.945802 0.000000 BFGS: 9831 16:06:00 -57.945802 0.000000 BFGS: 9832 16:06:00 -57.945802 0.000000 BFGS: 9833 16:06:00 -57.945802 0.000000 BFGS: 9834 16:06:00 -57.945802 0.000000 BFGS: 9835 16:06:00 -57.945802 0.000000 BFGS: 9836 16:06:00 -57.945802 0.000000 BFGS: 9837 16:06:00 -57.945802 0.000000 BFGS: 9838 16:06:00 -57.945802 0.000000 BFGS: 9839 16:06:00 -57.945802 0.000000 BFGS: 9840 16:06:00 -57.945802 0.000000 BFGS: 9841 16:06:00 -57.945802 0.000000 BFGS: 9842 16:06:00 -57.945802 0.000000 BFGS: 9843 16:06:00 -57.945802 0.000000 BFGS: 9844 16:06:00 -57.945802 0.000000 BFGS: 9845 16:06:00 -57.945802 0.000000 BFGS: 9846 16:06:00 -57.945802 0.000000 BFGS: 9847 16:06:00 -57.945802 0.000000 BFGS: 9848 16:06:00 -57.945802 0.000000 BFGS: 9849 16:06:00 -57.945802 0.000000 BFGS: 9850 16:06:00 -57.945802 0.000000 BFGS: 9851 16:06:00 -57.945802 0.000000 BFGS: 9852 16:06:00 -57.945802 0.000000 BFGS: 9853 16:06:00 -57.945802 0.000000 BFGS: 9854 16:06:00 -57.945802 0.000000 BFGS: 9855 16:06:00 -57.945802 0.000000 BFGS: 9856 16:06:00 -57.945802 0.000000 BFGS: 9857 16:06:00 -57.945802 0.000000 BFGS: 9858 16:06:00 -57.945802 0.000000 BFGS: 9859 16:06:00 -57.945802 0.000000 BFGS: 9860 16:06:00 -57.945802 0.000000 BFGS: 9861 16:06:00 -57.945802 0.000000 BFGS: 9862 16:06:00 -57.945802 0.000000 BFGS: 9863 16:06:00 -57.945802 0.000000 BFGS: 9864 16:06:00 -57.945802 0.000000 BFGS: 9865 16:06:00 -57.945802 0.000000 BFGS: 9866 16:06:00 -57.945802 0.000000 BFGS: 9867 16:06:00 -57.945802 0.000000 BFGS: 9868 16:06:00 -57.945802 0.000000 BFGS: 9869 16:06:00 -57.945802 0.000000 BFGS: 9870 16:06:00 -57.945802 0.000000 BFGS: 9871 16:06:00 -57.945802 0.000000 BFGS: 9872 16:06:00 -57.945802 0.000000 BFGS: 9873 16:06:00 -57.945802 0.000000 BFGS: 9874 16:06:00 -57.945802 0.000000 BFGS: 9875 16:06:00 -57.945802 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0.000000 BFGS: 9901 16:06:00 -57.945802 0.000000 BFGS: 9902 16:06:00 -57.945802 0.000000 BFGS: 9903 16:06:00 -57.945802 0.000000 BFGS: 9904 16:06:00 -57.945802 0.000000 BFGS: 9905 16:06:00 -57.945802 0.000000 BFGS: 9906 16:06:00 -57.945802 0.000000 BFGS: 9907 16:06:00 -57.945802 0.000000 BFGS: 9908 16:06:00 -57.945802 0.000000 BFGS: 9909 16:06:00 -57.945802 0.000000 BFGS: 9910 16:06:00 -57.945802 0.000000 BFGS: 9911 16:06:00 -57.945802 0.000000 BFGS: 9912 16:06:00 -57.945802 0.000000 BFGS: 9913 16:06:00 -57.945802 0.000000 BFGS: 9914 16:06:00 -57.945802 0.000000 BFGS: 9915 16:06:00 -57.945802 0.000000 BFGS: 9916 16:06:00 -57.945802 0.000000 BFGS: 9917 16:06:00 -57.945802 0.000000 BFGS: 9918 16:06:00 -57.945802 0.000000 BFGS: 9919 16:06:00 -57.945802 0.000000 BFGS: 9920 16:06:00 -57.945802 0.000000 BFGS: 9921 16:06:00 -57.945802 0.000000 BFGS: 9922 16:06:00 -57.945802 0.000000 BFGS: 9923 16:06:00 -57.945802 0.000000 BFGS: 9924 16:06:00 -57.945802 0.000000 BFGS: 9925 16:06:00 -57.945802 0.000000 BFGS: 9926 16:06:00 -57.945802 0.000000 BFGS: 9927 16:06:00 -57.945802 0.000000 BFGS: 9928 16:06:00 -57.945802 0.000000 BFGS: 9929 16:06:00 -57.945802 0.000000 BFGS: 9930 16:06:00 -57.945802 0.000000 BFGS: 9931 16:06:00 -57.945802 0.000000 BFGS: 9932 16:06:00 -57.945802 0.000000 BFGS: 9933 16:06:00 -57.945802 0.000000 BFGS: 9934 16:06:00 -57.945802 0.000000 BFGS: 9935 16:06:00 -57.945802 0.000000 BFGS: 9936 16:06:00 -57.945802 0.000000 BFGS: 9937 16:06:00 -57.945802 0.000000 BFGS: 9938 16:06:00 -57.945802 0.000000 BFGS: 9939 16:06:00 -57.945802 0.000000 BFGS: 9940 16:06:00 -57.945802 0.000000 BFGS: 9941 16:06:00 -57.945802 0.000000 BFGS: 9942 16:06:00 -57.945802 0.000000 BFGS: 9943 16:06:00 -57.945802 0.000000 BFGS: 9944 16:06:00 -57.945802 0.000000 BFGS: 9945 16:06:00 -57.945802 0.000000 BFGS: 9946 16:06:00 -57.945802 0.000000 BFGS: 9947 16:06:00 -57.945802 0.000000 BFGS: 9948 16:06:00 -57.945802 0.000000 BFGS: 9949 16:06:00 -57.945802 0.000000 BFGS: 9950 16:06:00 -57.945802 0.000000 BFGS: 9951 16:06:00 -57.945802 0.000000 BFGS: 9952 16:06:00 -57.945802 0.000000 BFGS: 9953 16:06:00 -57.945802 0.000000 BFGS: 9954 16:06:00 -57.945802 0.000000 BFGS: 9955 16:06:00 -57.945802 0.000000 BFGS: 9956 16:06:00 -57.945802 0.000000 BFGS: 9957 16:06:00 -57.945802 0.000000 BFGS: 9958 16:06:00 -57.945802 0.000000 BFGS: 9959 16:06:00 -57.945802 0.000000 BFGS: 9960 16:06:00 -57.945802 0.000000 BFGS: 9961 16:06:01 -57.945802 0.000000 BFGS: 9962 16:06:01 -57.945802 0.000000 BFGS: 9963 16:06:01 -57.945802 0.000000 BFGS: 9964 16:06:01 -57.945802 0.000000 BFGS: 9965 16:06:01 -57.945802 0.000000 BFGS: 9966 16:06:01 -57.945802 0.000000 BFGS: 9967 16:06:01 -57.945802 0.000000 BFGS: 9968 16:06:01 -57.945802 0.000000 BFGS: 9969 16:06:01 -57.945802 0.000000 BFGS: 9970 16:06:01 -57.945802 0.000000 BFGS: 9971 16:06:01 -57.945802 0.000000 BFGS: 9972 16:06:01 -57.945802 0.000000 BFGS: 9973 16:06:01 -57.945802 0.000000 BFGS: 9974 16:06:01 -57.945802 0.000000 BFGS: 9975 16:06:01 -57.945802 0.000000 BFGS: 9976 16:06:01 -57.945802 0.000000 BFGS: 9977 16:06:01 -57.945802 0.000000 BFGS: 9978 16:06:01 -57.945802 0.000000 BFGS: 9979 16:06:01 -57.945802 0.000000 BFGS: 9980 16:06:01 -57.945802 0.000000 BFGS: 9981 16:06:01 -57.945802 0.000000 BFGS: 9982 16:06:01 -57.945802 0.000000 BFGS: 9983 16:06:01 -57.945802 0.000000 BFGS: 9984 16:06:01 -57.945802 0.000000 BFGS: 9985 16:06:01 -57.945802 0.000000 BFGS: 9986 16:06:01 -57.945802 0.000000 BFGS: 9987 16:06:01 -57.945802 0.000000 BFGS: 9988 16:06:01 -57.945802 0.000000 BFGS: 9989 16:06:01 -57.945802 0.000000 BFGS: 9990 16:06:01 -57.945802 0.000000 BFGS: 9991 16:06:01 -57.945802 0.000000 BFGS: 9992 16:06:01 -57.945802 0.000000 BFGS: 9993 16:06:01 -57.945802 0.000000 BFGS: 9994 16:06:01 -57.945802 0.000000 BFGS: 9995 16:06:01 -57.945802 0.000000 BFGS: 9996 16:06:01 -57.945802 0.000000 BFGS: 9997 16:06:01 -57.945802 0.000000 BFGS: 9998 16:06:01 -57.945802 0.000000 BFGS: 9999 16:06:01 -57.945802 0.000000 BFGS: 10000 16:06:01 -57.945802 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.5685045623798376e-08 eV/Angstrom Maximum stress component: 9.445852423815868e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.84523031e-01] [4.72597431e-17 2.18432350e-16 4.15476969e-01] [6.66666667e-01 3.33333333e-01 9.17856365e-01] [6.66666667e-01 3.33333333e-01 7.48810302e-01] [3.33333333e-01 6.66666667e-01 2.51189698e-01] [3.33333333e-01 6.66666667e-01 8.21436352e-02]] cellpar = Cell([[9.361012666785452, 1.561324104599846e-16, 8.592268174119871e-16], [-4.680506333392726, 8.106874774584115, 1.8903069749614834e-15], [3.02963435340981e-15, 1.3962132564008809e-14, 49.6931777627692]]) forces = [[ 2.48517650e-24 -4.40697690e-24 -1.56850456e-08] [ 9.56267142e-25 1.42659928e-24 1.56850456e-08] [ 2.48517650e-24 -7.38735451e-24 -1.56850456e-08] [-1.62509511e-23 4.40697690e-24 1.56850456e-08] [ 5.92662014e-24 -7.38735451e-24 -1.56850456e-08] [-2.48517650e-24 1.42659928e-24 1.56850456e-08]] stress = [-3.86282769e-12 -3.86282769e-12 9.44585242e-11 -7.93617113e-26 9.49762775e-26 -9.82854123e-26] energy per atom = -9.657633609605584 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 16:06:03 -146.812863 87.490757 BFGS: 1 16:06:03 -149.392787 83.465326 BFGS: 2 16:06:03 -148.108207 80.835933 BFGS: 3 16:06:03 -147.279933 78.131185 BFGS: 4 16:06:03 -146.445155 75.554644 BFGS: 5 16:06:03 -145.628298 73.108967 BFGS: 6 16:06:03 -144.829724 70.778448 BFGS: 7 16:06:03 -144.049841 68.551917 BFGS: 8 16:06:03 -143.289150 66.420660 BFGS: 9 16:06:03 -142.548177 64.377618 BFGS: 10 16:06:03 -141.827432 62.416706 BFGS: 11 16:06:03 -141.127253 60.532801 BFGS: 12 16:06:03 -140.448020 58.721250 BFGS: 13 16:06:03 -139.789642 56.978639 BFGS: 14 16:06:03 -139.155146 51.652314 BFGS: 15 16:06:03 -139.709921 50.059627 BFGS: 16 16:06:03 -139.709394 48.637906 BFGS: 17 16:06:03 -139.482332 47.313074 BFGS: 18 16:06:03 -139.147216 46.058518 BFGS: 19 16:06:03 -138.757804 44.861268 BFGS: 20 16:06:03 -138.341012 43.714429 BFGS: 21 16:06:03 -137.910814 42.612834 BFGS: 22 16:06:03 -137.474951 41.552840 BFGS: 23 16:06:03 -137.037089 40.531487 BFGS: 24 16:06:03 -136.599248 39.546234 BFGS: 25 16:06:03 -136.162135 38.594972 BFGS: 26 16:06:03 -135.725808 37.675708 BFGS: 27 16:06:03 -135.290014 36.786621 BFGS: 28 16:06:03 -134.854063 35.926070 BFGS: 29 16:06:03 -134.417638 35.092420 BFGS: 30 16:06:03 -133.980412 35.130163 BFGS: 31 16:06:03 -133.356648 34.302866 BFGS: 32 16:06:03 -132.808503 33.497875 BFGS: 33 16:06:03 -132.303970 32.715857 BFGS: 34 16:06:03 -131.824112 31.956739 BFGS: 35 16:06:03 -131.357667 31.219841 BFGS: 36 16:06:03 -130.897890 30.504787 BFGS: 37 16:06:03 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16:07:35 -57.945802 0.000000 BFGS: 9831 16:07:35 -57.945802 0.000000 BFGS: 9832 16:07:35 -57.945802 0.000000 BFGS: 9833 16:07:35 -57.945802 0.000000 BFGS: 9834 16:07:35 -57.945802 0.000000 BFGS: 9835 16:07:35 -57.945802 0.000000 BFGS: 9836 16:07:35 -57.945802 0.000000 BFGS: 9837 16:07:35 -57.945802 0.000000 BFGS: 9838 16:07:35 -57.945802 0.000000 BFGS: 9839 16:07:35 -57.945802 0.000000 BFGS: 9840 16:07:35 -57.945802 0.000000 BFGS: 9841 16:07:35 -57.945802 0.000000 BFGS: 9842 16:07:35 -57.945802 0.000000 BFGS: 9843 16:07:35 -57.945802 0.000000 BFGS: 9844 16:07:35 -57.945802 0.000000 BFGS: 9845 16:07:35 -57.945802 0.000000 BFGS: 9846 16:07:35 -57.945802 0.000000 BFGS: 9847 16:07:35 -57.945802 0.000000 BFGS: 9848 16:07:35 -57.945802 0.000000 BFGS: 9849 16:07:35 -57.945802 0.000000 BFGS: 9850 16:07:35 -57.945802 0.000000 BFGS: 9851 16:07:35 -57.945802 0.000000 BFGS: 9852 16:07:35 -57.945802 0.000000 BFGS: 9853 16:07:35 -57.945802 0.000000 BFGS: 9854 16:07:35 -57.945802 0.000000 BFGS: 9855 16:07:35 -57.945802 0.000000 BFGS: 9856 16:07:35 -57.945802 0.000000 BFGS: 9857 16:07:35 -57.945802 0.000000 BFGS: 9858 16:07:35 -57.945802 0.000000 BFGS: 9859 16:07:35 -57.945802 0.000000 BFGS: 9860 16:07:35 -57.945802 0.000000 BFGS: 9861 16:07:35 -57.945802 0.000000 BFGS: 9862 16:07:35 -57.945802 0.000000 BFGS: 9863 16:07:35 -57.945802 0.000000 BFGS: 9864 16:07:35 -57.945802 0.000000 BFGS: 9865 16:07:35 -57.945802 0.000000 BFGS: 9866 16:07:35 -57.945802 0.000000 BFGS: 9867 16:07:35 -57.945802 0.000000 BFGS: 9868 16:07:35 -57.945802 0.000000 BFGS: 9869 16:07:35 -57.945802 0.000000 BFGS: 9870 16:07:35 -57.945802 0.000000 BFGS: 9871 16:07:35 -57.945802 0.000000 BFGS: 9872 16:07:35 -57.945802 0.000000 BFGS: 9873 16:07:35 -57.945802 0.000000 BFGS: 9874 16:07:35 -57.945802 0.000000 BFGS: 9875 16:07:35 -57.945802 0.000000 BFGS: 9876 16:07:35 -57.945802 0.000000 BFGS: 9877 16:07:35 -57.945802 0.000000 BFGS: 9878 16:07:35 -57.945802 0.000000 BFGS: 9879 16:07:35 -57.945802 0.000000 BFGS: 9880 16:07:35 -57.945802 0.000000 BFGS: 9881 16:07:35 -57.945802 0.000000 BFGS: 9882 16:07:35 -57.945802 0.000000 BFGS: 9883 16:07:35 -57.945802 0.000000 BFGS: 9884 16:07:35 -57.945802 0.000000 BFGS: 9885 16:07:35 -57.945802 0.000000 BFGS: 9886 16:07:35 -57.945802 0.000000 BFGS: 9887 16:07:35 -57.945802 0.000000 BFGS: 9888 16:07:35 -57.945802 0.000000 BFGS: 9889 16:07:35 -57.945802 0.000000 BFGS: 9890 16:07:35 -57.945802 0.000000 BFGS: 9891 16:07:35 -57.945802 0.000000 BFGS: 9892 16:07:35 -57.945802 0.000000 BFGS: 9893 16:07:35 -57.945802 0.000000 BFGS: 9894 16:07:35 -57.945802 0.000000 BFGS: 9895 16:07:35 -57.945802 0.000000 BFGS: 9896 16:07:35 -57.945802 0.000000 BFGS: 9897 16:07:35 -57.945802 0.000000 BFGS: 9898 16:07:35 -57.945802 0.000000 BFGS: 9899 16:07:35 -57.945802 0.000000 BFGS: 9900 16:07:35 -57.945802 0.000000 BFGS: 9901 16:07:35 -57.945802 0.000000 BFGS: 9902 16:07:35 -57.945802 0.000000 BFGS: 9903 16:07:35 -57.945802 0.000000 BFGS: 9904 16:07:35 -57.945802 0.000000 BFGS: 9905 16:07:35 -57.945802 0.000000 BFGS: 9906 16:07:35 -57.945802 0.000000 BFGS: 9907 16:07:35 -57.945802 0.000000 BFGS: 9908 16:07:35 -57.945802 0.000000 BFGS: 9909 16:07:35 -57.945802 0.000000 BFGS: 9910 16:07:35 -57.945802 0.000000 BFGS: 9911 16:07:35 -57.945802 0.000000 BFGS: 9912 16:07:35 -57.945802 0.000000 BFGS: 9913 16:07:35 -57.945802 0.000000 BFGS: 9914 16:07:35 -57.945802 0.000000 BFGS: 9915 16:07:35 -57.945802 0.000000 BFGS: 9916 16:07:35 -57.945802 0.000000 BFGS: 9917 16:07:35 -57.945802 0.000000 BFGS: 9918 16:07:35 -57.945802 0.000000 BFGS: 9919 16:07:35 -57.945802 0.000000 BFGS: 9920 16:07:35 -57.945802 0.000000 BFGS: 9921 16:07:35 -57.945802 0.000000 BFGS: 9922 16:07:35 -57.945802 0.000000 BFGS: 9923 16:07:35 -57.945802 0.000000 BFGS: 9924 16:07:35 -57.945802 0.000000 BFGS: 9925 16:07:35 -57.945802 0.000000 BFGS: 9926 16:07:35 -57.945802 0.000000 BFGS: 9927 16:07:35 -57.945802 0.000000 BFGS: 9928 16:07:35 -57.945802 0.000000 BFGS: 9929 16:07:35 -57.945802 0.000000 BFGS: 9930 16:07:35 -57.945802 0.000000 BFGS: 9931 16:07:35 -57.945802 0.000000 BFGS: 9932 16:07:35 -57.945802 0.000000 BFGS: 9933 16:07:35 -57.945802 0.000000 BFGS: 9934 16:07:35 -57.945802 0.000000 BFGS: 9935 16:07:35 -57.945802 0.000000 BFGS: 9936 16:07:36 -57.945802 0.000000 BFGS: 9937 16:07:36 -57.945802 0.000000 BFGS: 9938 16:07:36 -57.945802 0.000000 BFGS: 9939 16:07:36 -57.945802 0.000000 BFGS: 9940 16:07:36 -57.945802 0.000000 BFGS: 9941 16:07:36 -57.945802 0.000000 BFGS: 9942 16:07:36 -57.945802 0.000000 BFGS: 9943 16:07:36 -57.945802 0.000000 BFGS: 9944 16:07:36 -57.945802 0.000000 BFGS: 9945 16:07:36 -57.945802 0.000000 BFGS: 9946 16:07:36 -57.945802 0.000000 BFGS: 9947 16:07:36 -57.945802 0.000000 BFGS: 9948 16:07:36 -57.945802 0.000000 BFGS: 9949 16:07:36 -57.945802 0.000000 BFGS: 9950 16:07:36 -57.945802 0.000000 BFGS: 9951 16:07:36 -57.945802 0.000000 BFGS: 9952 16:07:36 -57.945802 0.000000 BFGS: 9953 16:07:36 -57.945802 0.000000 BFGS: 9954 16:07:36 -57.945802 0.000000 BFGS: 9955 16:07:36 -57.945802 0.000000 BFGS: 9956 16:07:36 -57.945802 0.000000 BFGS: 9957 16:07:36 -57.945802 0.000000 BFGS: 9958 16:07:36 -57.945802 0.000000 BFGS: 9959 16:07:36 -57.945802 0.000000 BFGS: 9960 16:07:36 -57.945802 0.000000 BFGS: 9961 16:07:36 -57.945802 0.000000 BFGS: 9962 16:07:36 -57.945802 0.000000 BFGS: 9963 16:07:36 -57.945802 0.000000 BFGS: 9964 16:07:36 -57.945802 0.000000 BFGS: 9965 16:07:36 -57.945802 0.000000 BFGS: 9966 16:07:36 -57.945802 0.000000 BFGS: 9967 16:07:36 -57.945802 0.000000 BFGS: 9968 16:07:36 -57.945802 0.000000 BFGS: 9969 16:07:36 -57.945802 0.000000 BFGS: 9970 16:07:36 -57.945802 0.000000 BFGS: 9971 16:07:36 -57.945802 0.000000 BFGS: 9972 16:07:36 -57.945802 0.000000 BFGS: 9973 16:07:36 -57.945802 0.000000 BFGS: 9974 16:07:36 -57.945802 0.000000 BFGS: 9975 16:07:36 -57.945802 0.000000 BFGS: 9976 16:07:36 -57.945802 0.000000 BFGS: 9977 16:07:36 -57.945802 0.000000 BFGS: 9978 16:07:36 -57.945802 0.000000 BFGS: 9979 16:07:36 -57.945802 0.000000 BFGS: 9980 16:07:36 -57.945802 0.000000 BFGS: 9981 16:07:36 -57.945802 0.000000 BFGS: 9982 16:07:36 -57.945802 0.000000 BFGS: 9983 16:07:36 -57.945802 0.000000 BFGS: 9984 16:07:36 -57.945802 0.000000 BFGS: 9985 16:07:36 -57.945802 0.000000 BFGS: 9986 16:07:36 -57.945802 0.000000 BFGS: 9987 16:07:36 -57.945802 0.000000 BFGS: 9988 16:07:36 -57.945802 0.000000 BFGS: 9989 16:07:36 -57.945802 0.000000 BFGS: 9990 16:07:36 -57.945802 0.000000 BFGS: 9991 16:07:36 -57.945802 0.000000 BFGS: 9992 16:07:36 -57.945802 0.000000 BFGS: 9993 16:07:36 -57.945802 0.000000 BFGS: 9994 16:07:36 -57.945802 0.000000 BFGS: 9995 16:07:36 -57.945802 0.000000 BFGS: 9996 16:07:36 -57.945802 0.000000 BFGS: 9997 16:07:36 -57.945802 0.000000 BFGS: 9998 16:07:36 -57.945802 0.000000 BFGS: 9999 16:07:36 -57.945802 0.000000 BFGS: 10000 16:07:36 -57.945802 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.8283911364898175e-08 eV/Angstrom Maximum stress component: 1.1157466072202053e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.44316401e-29 3.38630610e-29 5.84523031e-01] [0.00000000e+00 7.44511949e-17 4.15476969e-01] [6.66666667e-01 3.33333333e-01 9.17856365e-01] [6.66666667e-01 3.33333333e-01 7.48810302e-01] [3.33333333e-01 6.66666667e-01 2.51189698e-01] [3.33333333e-01 6.66666667e-01 8.21436353e-02]] cellpar = Cell([[9.361012661437869, -2.900722047597752e-16, 9.232964744624839e-16], [-4.680506330718934, 8.106874769952972, 1.8417208190959083e-15], [1.9009158408458144e-15, 1.0474087537524379e-14, 49.6931775265983]]) forces = [[ 6.99415463e-25 3.85379438e-24 1.82839114e-08] [ 4.46275000e-24 -6.83417199e-24 -1.82839114e-08] [ 5.86158092e-24 8.73416761e-25 1.82839114e-08] [ 1.99492464e-23 -1.57753048e-23 -1.82839114e-08] [-1.47870809e-23 1.27949272e-23 1.82839114e-08] [ 4.46275000e-24 -6.83417199e-24 -1.82839114e-08]] stress = [ 7.65032248e-12 7.65032248e-12 -1.11574661e-10 6.83777395e-26 -6.63990594e-26 1.29326108e-27] energy per atom = -9.657633613961133 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0