element(s): ['O', 'Ti'] AFLOW prototype label: A11B6_mC68_12_11i_6i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16', 'x17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2415', '0.37696626', '2.274491', '113.7336', '0.075664135', '0.96858081', '0.34532764', '0.12387618', '0.50480131', '0.29806326', '0.49177878', '0.44522583', '0.80298895', '0.48216759', '0.77351832', '0.61699666', '0.07417085', '0.65196614', '0.78639859', '0.72631965', '0.88954321', '0.85570463', '0.10254777', '0.78603577', '0.32384031', '0.93421848', '0.10194622', '0.88606025', '0.94467547', '0.70163366', '0.6164131', '0.64612053', '0.6652839', '0.52451857', '0.30457756', '0.20494614', '0.13131574', '0.059847637'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.07566413 0. 0.96858081] [0.34532764 0. 0.12387618] [0.50480131 0. 0.29806326] [0.49177878 0. 0.44522583] [0.80298895 0. 0.48216759] [0.77351832 0. 0.61699666] [0.07417085 0. 0.65196614] [0.78639859 0. 0.72631965] [0.88954321 0. 0.85570463] [0.10254777 0. 0.78603577] [0.32384031 0. 0.93421848] [0.10194622 0. 0.88606025] [0.94467547 0. 0.70163366] [0.6164131 0. 0.64612053] [0.6652839 0. 0.52451857] [0.30457756 0. 0.20494614] [0.13131574 0. 0.05984764]] spacegroup = 12 cell = [[10.2415, 0, 0], [0, 3.8607, 0], [-9.3755586351935, 0, 21.324133134035]] ========================================= Step Time Energy fmax BFGS: 0 15:30:08 -332.315900 12.500241 BFGS: 1 15:30:09 -345.198497 8.629384 BFGS: 2 15:30:09 -358.948249 9.568639 BFGS: 3 15:30:09 -369.434512 9.919531 BFGS: 4 15:30:09 -377.533145 12.211525 BFGS: 5 15:30:09 -380.306001 8.889423 BFGS: 6 15:30:09 -382.039706 2.225282 BFGS: 7 15:30:09 -383.904442 2.355429 BFGS: 8 15:30:09 -385.276564 2.485674 BFGS: 9 15:30:09 -386.375015 2.604542 BFGS: 10 15:30:09 -387.257853 2.717913 BFGS: 11 15:30:09 -388.031732 2.789268 BFGS: 12 15:30:09 -388.769156 2.839621 BFGS: 13 15:30:10 -389.472089 2.878492 BFGS: 14 15:30:10 -390.131768 2.901780 BFGS: 15 15:30:10 -390.749536 2.932996 BFGS: 16 15:30:10 -391.323087 2.963390 BFGS: 17 15:30:10 -391.855359 2.988502 BFGS: 18 15:30:10 -392.356912 3.004275 BFGS: 19 15:30:10 -392.836799 3.009340 BFGS: 20 15:30:11 -393.303276 3.003458 BFGS: 21 15:30:11 -393.760898 2.990076 BFGS: 22 15:30:11 -394.212013 2.984151 BFGS: 23 15:30:11 -394.656121 2.975383 BFGS: 24 15:30:11 -395.094712 2.959713 BFGS: 25 15:30:11 -395.528516 2.938930 BFGS: 26 15:30:11 -395.956941 2.917096 BFGS: 27 15:30:11 -396.376160 2.893741 BFGS: 28 15:30:12 -396.787618 2.867523 BFGS: 29 15:30:12 -397.191418 2.837693 BFGS: 30 15:30:12 -397.586897 2.809389 BFGS: 31 15:30:12 -397.971689 2.780269 BFGS: 32 15:30:12 -398.346064 2.750205 BFGS: 33 15:30:12 -398.710716 2.718418 BFGS: 34 15:30:12 -399.066832 2.689629 BFGS: 35 15:30:12 -399.416327 2.664101 BFGS: 36 15:30:12 -399.759928 2.638367 BFGS: 37 15:30:13 -400.098598 2.612843 BFGS: 38 15:30:13 -400.433227 2.588246 BFGS: 39 15:30:13 -400.764459 2.565193 BFGS: 40 15:30:13 -401.092765 2.542612 BFGS: 41 15:30:14 -401.418710 2.520328 BFGS: 42 15:30:14 -401.742727 2.498329 BFGS: 43 15:30:14 -402.065033 2.476346 BFGS: 44 15:30:14 -402.385746 2.454255 BFGS: 45 15:30:14 -402.704974 2.432008 BFGS: 46 15:30:14 -403.022766 2.408893 BFGS: 47 15:30:15 -403.339134 2.385157 BFGS: 48 15:30:15 -403.654039 2.360654 BFGS: 49 15:30:15 -403.966784 2.335239 BFGS: 50 15:30:15 -404.276184 2.310242 BFGS: 51 15:30:15 -404.581272 2.290755 BFGS: 52 15:30:15 -404.881641 2.271676 BFGS: 53 15:30:15 -405.175939 2.253786 BFGS: 54 15:30:15 -405.459738 2.249263 BFGS: 55 15:30:15 -405.726901 2.241038 BFGS: 56 15:30:15 -405.982711 2.227511 BFGS: 57 15:30:15 -406.230559 2.210851 BFGS: 58 15:30:15 -406.472166 2.192233 BFGS: 59 15:30:16 -406.708614 2.172707 BFGS: 60 15:30:16 -406.940663 2.152350 BFGS: 61 15:30:16 -407.168860 2.131357 BFGS: 62 15:30:16 -407.393623 2.109948 BFGS: 63 15:30:16 -407.615303 2.088846 BFGS: 64 15:30:16 -407.834125 2.067663 BFGS: 65 15:30:16 -408.050297 2.046401 BFGS: 66 15:30:16 -408.264177 2.027202 BFGS: 67 15:30:16 -408.476275 2.009206 BFGS: 68 15:30:16 -408.686422 1.991262 BFGS: 69 15:30:17 -408.894713 1.973584 BFGS: 70 15:30:17 -409.101328 1.956840 BFGS: 71 15:30:17 -409.306312 1.939642 BFGS: 72 15:30:17 -409.509862 1.922136 BFGS: 73 15:30:17 -409.712101 1.904395 BFGS: 74 15:30:17 -409.913113 1.886541 BFGS: 75 15:30:17 -410.112976 1.868741 BFGS: 76 15:30:17 -410.311743 1.851025 BFGS: 77 15:30:18 -410.509482 1.832573 BFGS: 78 15:30:18 -410.706458 1.814215 BFGS: 79 15:30:18 -410.902721 1.795826 BFGS: 80 15:30:18 -411.098390 1.777447 BFGS: 81 15:30:18 -411.293634 1.759062 BFGS: 82 15:30:18 -411.488581 1.740534 BFGS: 83 15:30:18 -411.683398 1.721972 BFGS: 84 15:30:18 -411.878240 1.703418 BFGS: 85 15:30:19 -412.073268 1.684876 BFGS: 86 15:30:19 -412.268600 1.666319 BFGS: 87 15:30:19 -412.464110 1.649611 BFGS: 88 15:30:19 -412.659714 1.633210 BFGS: 89 15:30:19 -412.855063 1.616787 BFGS: 90 15:30:19 -413.049644 1.600633 BFGS: 91 15:30:19 -413.242974 1.586574 BFGS: 92 15:30:20 -413.435177 1.573280 BFGS: 93 15:30:20 -413.625945 1.560354 BFGS: 94 15:30:20 -413.815338 1.553485 BFGS: 95 15:30:20 -414.003845 1.549514 BFGS: 96 15:30:20 -414.191680 1.551614 BFGS: 97 15:30:20 -414.378946 1.553505 BFGS: 98 15:30:20 -414.565815 1.555343 BFGS: 99 15:30:20 -414.752233 1.557020 BFGS: 100 15:30:20 -414.938118 1.558985 BFGS: 101 15:30:20 -415.123398 1.560649 BFGS: 102 15:30:21 -415.307941 1.561694 BFGS: 103 15:30:21 -415.491741 1.562737 BFGS: 104 15:30:21 -415.674940 1.563068 BFGS: 105 15:30:21 -415.857499 1.562427 BFGS: 106 15:30:21 -416.039310 1.561474 BFGS: 107 15:30:21 -416.220255 1.560520 BFGS: 108 15:30:21 -416.400062 1.559071 BFGS: 109 15:30:21 -416.578659 1.558101 BFGS: 110 15:30:22 -416.755962 1.556401 BFGS: 111 15:30:22 -416.931803 1.554222 BFGS: 112 15:30:22 -417.106927 1.553894 BFGS: 113 15:30:22 -417.282530 1.559379 BFGS: 114 15:30:22 -417.458462 1.581268 BFGS: 115 15:30:22 -417.634468 1.602831 BFGS: 116 15:30:22 -417.810365 1.623981 BFGS: 117 15:30:22 -417.985999 1.644682 BFGS: 118 15:30:22 -418.161231 1.664845 BFGS: 119 15:30:22 -418.335914 1.684447 BFGS: 120 15:30:23 -418.510070 1.703707 BFGS: 121 15:30:23 -418.683470 1.722457 BFGS: 122 15:30:23 -418.855929 1.740694 BFGS: 123 15:30:23 -419.027246 1.758389 BFGS: 124 15:30:23 -419.197257 1.775450 BFGS: 125 15:30:23 -419.365823 1.791963 BFGS: 126 15:30:23 -419.532836 1.807998 BFGS: 127 15:30:23 -419.698288 1.823720 BFGS: 128 15:30:24 -419.861985 1.838950 BFGS: 129 15:30:24 -420.023586 1.853416 BFGS: 130 15:30:24 -420.182962 1.867063 BFGS: 131 15:30:24 -420.340161 1.879997 BFGS: 132 15:30:24 -420.495250 1.892325 BFGS: 133 15:30:24 -420.648059 1.904309 BFGS: 134 15:30:24 -420.798639 1.915905 BFGS: 135 15:30:25 -420.947007 1.926982 BFGS: 136 15:30:25 -421.093242 1.937471 BFGS: 137 15:30:25 -421.237713 1.946948 BFGS: 138 15:30:25 -421.380391 1.955043 BFGS: 139 15:30:25 -421.521452 1.962290 BFGS: 140 15:30:25 -421.660903 1.968651 BFGS: 141 15:30:26 -421.798763 1.974124 BFGS: 142 15:30:26 -421.935038 1.978666 BFGS: 143 15:30:26 -422.069690 1.982269 BFGS: 144 15:30:26 -422.202691 1.984926 BFGS: 145 15:30:26 -422.334331 1.986397 BFGS: 146 15:30:26 -422.464730 1.985883 BFGS: 147 15:30:26 -422.593972 1.983485 BFGS: 148 15:30:26 -422.722149 1.979757 BFGS: 149 15:30:26 -422.849337 1.974490 BFGS: 150 15:30:26 -422.975469 1.967433 BFGS: 151 15:30:26 -423.100538 1.958504 BFGS: 152 15:30:26 -423.224582 1.947600 BFGS: 153 15:30:27 -423.347547 1.934798 BFGS: 154 15:30:27 -423.469237 1.920258 BFGS: 155 15:30:27 -423.589685 1.903882 BFGS: 156 15:30:27 -423.708839 1.885378 BFGS: 157 15:30:27 -423.826613 1.864521 BFGS: 158 15:30:27 -423.942910 1.841234 BFGS: 159 15:30:27 -424.057640 1.816033 BFGS: 160 15:30:27 -424.170736 1.789038 BFGS: 161 15:30:27 -424.282123 1.759422 BFGS: 162 15:30:28 -424.391679 1.724566 BFGS: 163 15:30:28 -424.499269 1.685382 BFGS: 164 15:30:28 -424.604873 1.641598 BFGS: 165 15:30:28 -424.708647 1.593388 BFGS: 166 15:30:28 -424.810340 1.540336 BFGS: 167 15:30:28 -424.909717 1.483006 BFGS: 168 15:30:29 -425.006926 1.423678 BFGS: 169 15:30:29 -425.101989 1.360373 BFGS: 170 15:30:29 -425.194871 1.293226 BFGS: 171 15:30:29 -425.285530 1.220229 BFGS: 172 15:30:29 -425.373917 1.143630 BFGS: 173 15:30:30 -425.460263 1.131167 BFGS: 174 15:30:30 -425.544695 1.133846 BFGS: 175 15:30:30 -425.627585 1.134633 BFGS: 176 15:30:30 -425.708973 1.133745 BFGS: 177 15:30:30 -425.787717 1.132224 BFGS: 178 15:30:30 -425.864703 1.129465 BFGS: 179 15:30:31 -425.940865 1.126315 BFGS: 180 15:30:31 -426.016518 1.123068 BFGS: 181 15:30:31 -426.092262 1.119655 BFGS: 182 15:30:32 -426.168333 1.116187 BFGS: 183 15:30:32 -426.244982 1.112208 BFGS: 184 15:30:32 -426.322376 1.107461 BFGS: 185 15:30:32 -426.400244 1.103580 BFGS: 186 15:30:32 -426.478788 1.099870 BFGS: 187 15:30:32 -426.557742 1.093439 BFGS: 188 15:30:33 -426.636906 1.086908 BFGS: 189 15:30:33 -426.716199 1.080198 BFGS: 190 15:30:33 -426.795745 1.073183 BFGS: 191 15:30:33 -426.875572 1.066240 BFGS: 192 15:30:33 -426.955132 1.059506 BFGS: 193 15:30:33 -427.034017 1.087639 BFGS: 194 15:30:34 -427.112342 1.122052 BFGS: 195 15:30:34 -427.190509 1.156566 BFGS: 196 15:30:34 -427.268632 1.190513 BFGS: 197 15:30:34 -427.347222 1.224278 BFGS: 198 15:30:34 -427.426020 1.258215 BFGS: 199 15:30:35 -427.505030 1.292172 BFGS: 200 15:30:35 -427.584247 1.325627 BFGS: 201 15:30:35 -427.663708 1.358421 BFGS: 202 15:30:35 -427.743289 1.393112 BFGS: 203 15:30:35 -427.823046 1.428121 BFGS: 204 15:30:35 -427.903516 1.458652 BFGS: 205 15:30:35 -427.984591 1.487012 BFGS: 206 15:30:35 -428.066542 1.511192 BFGS: 207 15:30:36 -428.149248 1.534337 BFGS: 208 15:30:36 -428.233007 1.555542 BFGS: 209 15:30:36 -428.317941 1.574936 BFGS: 210 15:30:36 -428.404116 1.593701 BFGS: 211 15:30:36 -428.491749 1.611898 BFGS: 212 15:30:37 -428.581613 1.627798 BFGS: 213 15:30:37 -428.674206 1.640673 BFGS: 214 15:30:37 -428.769731 1.650387 BFGS: 215 15:30:37 -428.868400 1.656803 BFGS: 216 15:30:37 -428.970429 1.660376 BFGS: 217 15:30:37 -429.076002 1.661591 BFGS: 218 15:30:37 -429.183804 1.658076 BFGS: 219 15:30:37 -429.292452 1.651287 BFGS: 220 15:30:37 -429.402063 1.641327 BFGS: 221 15:30:37 -429.512706 1.628220 BFGS: 222 15:30:38 -429.624379 1.612033 BFGS: 223 15:30:38 -429.736958 1.592848 BFGS: 224 15:30:38 -429.850315 1.570900 BFGS: 225 15:30:38 -429.963280 1.511379 BFGS: 226 15:30:38 -430.076925 1.453547 BFGS: 227 15:30:39 -430.192268 1.399586 BFGS: 228 15:30:39 -430.302044 1.305980 BFGS: 229 15:30:39 -430.434220 1.245209 BFGS: 230 15:30:39 -430.573864 1.264135 BFGS: 231 15:30:39 -430.714326 1.270049 BFGS: 232 15:30:39 -430.852566 1.248952 BFGS: 233 15:30:39 -430.987612 1.213785 BFGS: 234 15:30:39 -431.112696 1.174984 BFGS: 235 15:30:39 -431.226682 1.138045 BFGS: 236 15:30:39 -431.331670 1.104893 BFGS: 237 15:30:39 -431.429440 1.076335 BFGS: 238 15:30:40 -431.521130 1.051872 BFGS: 239 15:30:40 -431.607810 1.029113 BFGS: 240 15:30:40 -431.690561 1.007821 BFGS: 241 15:30:40 -431.770301 0.991254 BFGS: 242 15:30:40 -431.847706 0.979224 BFGS: 243 15:30:40 -431.923166 0.966517 BFGS: 244 15:30:40 -431.997165 0.951242 BFGS: 245 15:30:41 -432.069911 0.937516 BFGS: 246 15:30:41 -432.141306 0.902040 BFGS: 247 15:30:41 -432.210511 0.868898 BFGS: 248 15:30:41 -432.281038 0.852903 BFGS: 249 15:30:41 -432.351333 0.836821 BFGS: 250 15:30:41 -432.421290 0.819405 BFGS: 251 15:30:41 -432.491081 0.800830 BFGS: 252 15:30:41 -432.560883 0.788771 BFGS: 253 15:30:42 -432.630796 0.796928 BFGS: 254 15:30:42 -432.701042 0.803853 BFGS: 255 15:30:42 -432.768291 0.825277 BFGS: 256 15:30:42 -432.840572 0.823083 BFGS: 257 15:30:42 -432.913171 0.827361 BFGS: 258 15:30:42 -432.987077 0.831816 BFGS: 259 15:30:42 -433.062484 0.835498 BFGS: 260 15:30:42 -433.139954 0.837298 BFGS: 261 15:30:42 -433.219762 0.837182 BFGS: 262 15:30:42 -433.302216 0.835101 BFGS: 263 15:30:43 -433.388585 0.831416 BFGS: 264 15:30:43 -433.474681 0.829036 BFGS: 265 15:30:43 -433.557729 0.830351 BFGS: 266 15:30:43 -433.639433 0.831824 BFGS: 267 15:30:43 -433.721496 0.834317 BFGS: 268 15:30:43 -433.801690 0.840009 BFGS: 269 15:30:43 -433.881309 0.848832 BFGS: 270 15:30:43 -433.960926 0.857544 BFGS: 271 15:30:43 -434.040103 0.866024 BFGS: 272 15:30:44 -434.119196 0.874391 BFGS: 273 15:30:44 -434.199732 0.913772 BFGS: 274 15:30:44 -434.288633 0.954514 BFGS: 275 15:30:44 -434.383554 0.996304 BFGS: 276 15:30:44 -434.481235 1.039014 BFGS: 277 15:30:44 -434.576791 1.082423 BFGS: 278 15:30:44 -434.668678 1.135498 BFGS: 279 15:30:44 -434.758471 1.220611 BFGS: 280 15:30:44 -434.881425 1.262260 BFGS: 281 15:30:45 -434.986795 1.358508 BFGS: 282 15:30:45 -435.087846 1.456400 BFGS: 283 15:30:45 -435.186689 1.553385 BFGS: 284 15:30:45 -435.284274 1.648675 BFGS: 285 15:30:45 -435.381232 1.741413 BFGS: 286 15:30:45 -435.477879 1.830773 BFGS: 287 15:30:45 -435.574469 1.916091 BFGS: 288 15:30:46 -435.670883 1.996667 BFGS: 289 15:30:46 -435.767479 2.071973 BFGS: 290 15:30:46 -435.864585 2.141860 BFGS: 291 15:30:46 -435.962251 2.204223 BFGS: 292 15:30:46 -436.061062 2.259236 BFGS: 293 15:30:46 -436.161268 2.304847 BFGS: 294 15:30:46 -436.259985 2.341969 BFGS: 295 15:30:46 -436.361152 2.367750 BFGS: 296 15:30:46 -436.465279 2.387629 BFGS: 297 15:30:46 -436.572365 2.402209 BFGS: 298 15:30:46 -436.682076 2.412094 BFGS: 299 15:30:47 -436.795151 2.418315 BFGS: 300 15:30:47 -436.911828 2.422207 BFGS: 301 15:30:47 -437.031608 2.423432 BFGS: 302 15:30:47 -437.154658 2.421997 BFGS: 303 15:30:47 -437.281082 2.418612 BFGS: 304 15:30:47 -437.410752 2.413491 BFGS: 305 15:30:47 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9974 15:37:54 -459.368642 6670.677993 BFGS: 9975 15:37:54 -459.366363 30016.885028 BFGS: 9976 15:37:54 -459.344967 21041.095294 BFGS: 9977 15:37:54 -459.365079 27199.388711 BFGS: 9978 15:37:54 -459.369857 11996.335558 BFGS: 9979 15:37:54 -459.349072 21379.622894 BFGS: 9980 15:37:54 -459.361621 43390.959276 BFGS: 9981 15:37:54 -459.358276 46785.105595 BFGS: 9982 15:37:54 -459.364921 17220.580145 BFGS: 9983 15:37:54 -459.330141 36316.506534 BFGS: 9984 15:37:54 -459.369385 48524.495267 BFGS: 9985 15:37:54 -459.353445 18253.562125 BFGS: 9986 15:37:54 -459.370661 15473.155784 BFGS: 9987 15:37:54 -459.356256 36577.119557 BFGS: 9988 15:37:54 -459.371277 8849.257788 BFGS: 9989 15:37:54 -459.360945 29800.433334 BFGS: 9990 15:37:54 -459.369723 37940.181495 BFGS: 9991 15:37:54 -459.354205 15815.112310 BFGS: 9992 15:37:55 -459.370979 55616.868721 BFGS: 9993 15:37:55 -459.363463 100900.311199 BFGS: 9994 15:37:55 -459.367011 25404.471686 BFGS: 9995 15:37:55 -459.354735 37478.736786 BFGS: 9996 15:37:55 -459.359612 50268.106954 BFGS: 9997 15:37:55 -459.368875 46261.119710 BFGS: 9998 15:37:55 -459.361587 40077.194648 BFGS: 9999 15:37:55 -459.369208 16186.982592 BFGS: 10000 15:37:55 -459.360202 21698.827275 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 25321.97987000761 eV/Angstrom Maximum stress component: 0.001973709340106651 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.14681255e-01 0.00000000e+00 1.53578775e-02] [7.85318745e-01 3.24949690e-18 9.84642123e-01] [7.14681255e-01 5.00000000e-01 1.53578775e-02] [2.85318745e-01 5.00000000e-01 9.84642123e-01] [3.62661560e-01 1.37795111e-18 1.30705839e-01] [6.37338440e-01 1.08103081e-18 8.69294161e-01] [8.62661560e-01 5.00000000e-01 1.30705839e-01] [1.37338440e-01 5.00000000e-01 8.69294161e-01] [4.22758067e-01 0.00000000e+00 2.74313971e-01] [5.77241933e-01 2.46441463e-18 7.25686029e-01] [9.22758067e-01 5.00000000e-01 2.74313971e-01] [7.72419328e-02 5.00000000e-01 7.25686029e-01] [4.65545981e-01 3.22203884e-31 4.22569139e-01] [5.34454019e-01 1.54784219e-31 5.77430861e-01] [9.65545981e-01 5.00000000e-01 4.22569139e-01] [3.44540187e-02 5.00000000e-01 5.77430861e-01] [8.17342856e-01 0.00000000e+00 4.77296310e-01] [1.82657144e-01 0.00000000e+00 5.22703690e-01] [3.17342856e-01 5.00000000e-01 4.77296310e-01] [6.82657144e-01 5.00000000e-01 5.22703690e-01] [8.80348174e-01 0.00000000e+00 6.34783548e-01] [1.19651826e-01 0.00000000e+00 3.65216452e-01] [3.80348174e-01 5.00000000e-01 6.34783548e-01] [6.19651826e-01 5.00000000e-01 3.65216452e-01] [2.22983208e-01 0.00000000e+00 6.77253487e-01] [7.77016792e-01 0.00000000e+00 3.22746513e-01] [7.22983208e-01 5.00000000e-01 6.77253487e-01] [2.77016792e-01 5.00000000e-01 3.22746513e-01] [9.34941085e-01 0.00000000e+00 7.79837457e-01] [6.50589145e-02 0.00000000e+00 2.20162543e-01] [4.34941085e-01 5.00000000e-01 7.79837457e-01] [5.65058915e-01 5.00000000e-01 2.20162543e-01] [9.91064389e-01 0.00000000e+00 9.15548735e-01] [8.93561092e-03 8.68686943e-32 8.44512654e-02] [4.91064389e-01 5.00000000e-01 9.15548735e-01] [5.08935611e-01 5.00000000e-01 8.44512654e-02] [2.90448110e-01 0.00000000e+00 8.30003791e-01] [7.09551890e-01 0.00000000e+00 1.69996209e-01] [7.90448110e-01 5.00000000e-01 8.30003791e-01] [2.09551890e-01 5.00000000e-01 1.69996209e-01] [3.67862314e-01 0.00000000e+00 9.66650228e-01] [6.32137686e-01 0.00000000e+00 3.33497718e-02] [8.67862314e-01 5.00000000e-01 9.66650228e-01] [1.32137686e-01 5.00000000e-01 3.33497718e-02] [1.70751753e-01 0.00000000e+00 8.77971487e-01] [8.29248247e-01 0.00000000e+00 1.22028513e-01] [6.70751753e-01 5.00000000e-01 8.77971487e-01] [3.29248247e-01 5.00000000e-01 1.22028513e-01] [9.70244783e-02 0.00000000e+00 7.44339353e-01] [9.02975522e-01 5.81072593e-30 2.55660647e-01] [5.97024478e-01 5.00000000e-01 7.44339353e-01] [4.02975522e-01 5.00000000e-01 2.55660647e-01] [7.21979398e-01 0.00000000e+00 6.77449545e-01] [2.78020602e-01 0.00000000e+00 3.22550455e-01] [2.21979398e-01 5.00000000e-01 6.77449545e-01] [7.78020602e-01 5.00000000e-01 3.22550455e-01] [6.77958644e-01 0.00000000e+00 5.25285547e-01] [3.22041356e-01 0.00000000e+00 4.74714453e-01] [1.77958644e-01 5.00000000e-01 5.25285547e-01] [8.22041356e-01 5.00000000e-01 4.74714453e-01] [2.25200932e-01 1.78483578e-29 1.70366492e-01] [7.74799068e-01 0.00000000e+00 8.29633508e-01] [7.25200932e-01 5.00000000e-01 1.70366492e-01] [2.74799068e-01 5.00000000e-01 8.29633508e-01] [2.25200932e-01 1.34243721e-29 1.70366491e-01] [7.74799068e-01 0.00000000e+00 8.29633509e-01] [7.25200932e-01 5.00000000e-01 1.70366491e-01] [2.74799068e-01 5.00000000e-01 8.29633509e-01]] cellpar = Cell([[8.546531908443368, -3.7048676670952333e-16, -2.606427181166047], [1.318922564927281e-16, 3.902023310556377, 2.5995099441642142e-17], [-3.5795668374427363, 3.1678110493008877e-16, 19.36776019770532]]) forces = [[ 6.75187134e-02 -3.29958616e-18 -6.27382786e-02] [-6.75187134e-02 3.29958616e-18 6.27382786e-02] [ 6.75187134e-02 -3.29958616e-18 -6.27382786e-02] [-6.75187134e-02 3.29958616e-18 6.27382786e-02] [ 1.12293557e-01 -4.30060705e-18 2.99030389e-02] [-1.12293557e-01 4.30060705e-18 -2.99030389e-02] [ 1.12293557e-01 -4.30060705e-18 2.99030389e-02] [-1.12293557e-01 4.30060705e-18 -2.99030389e-02] [-1.68058029e-02 8.76706673e-19 2.18833199e-02] [ 1.68058029e-02 -8.76706673e-19 -2.18833199e-02] [-1.68058029e-02 8.76706673e-19 2.18833199e-02] [ 1.68058029e-02 -8.76706673e-19 -2.18833199e-02] [-1.01980425e-01 4.46087368e-18 3.56341916e-02] [ 1.01980425e-01 -4.46087368e-18 -3.56341916e-02] [-1.01980425e-01 4.46087368e-18 3.56341916e-02] [ 1.01980425e-01 -4.46087368e-18 -3.56341916e-02] [ 1.72779536e-02 -1.21847165e-18 -5.83623053e-02] [-1.72779536e-02 1.21847165e-18 5.83623053e-02] [ 1.72779536e-02 -1.21847165e-18 -5.83623053e-02] [-1.72779536e-02 1.21847165e-18 5.83623053e-02] [-8.05875458e-02 3.50804268e-18 2.62304385e-02] [ 8.05875458e-02 -3.50804268e-18 -2.62304385e-02] [-8.05875458e-02 3.50804268e-18 2.62304385e-02] [ 8.05875458e-02 -3.50804268e-18 -2.62304385e-02] [ 6.35710849e-02 -3.19280402e-18 -6.88110494e-02] [-6.35710849e-02 3.19280402e-18 6.88110494e-02] [ 6.35710849e-02 -3.19280402e-18 -6.88110494e-02] [-6.35710849e-02 3.19280402e-18 6.88110494e-02] [ 4.35753171e-02 -1.60926725e-18 1.83411414e-02] [-4.35753171e-02 1.60926725e-18 -1.83411414e-02] [ 4.35753171e-02 -1.60926725e-18 1.83411414e-02] [-4.35753171e-02 1.60926725e-18 -1.83411414e-02] [-8.34623124e-02 3.29451758e-18 -1.11330251e-02] [ 8.34623124e-02 -3.29451758e-18 1.11330251e-02] [-8.34623124e-02 3.29451758e-18 -1.11330251e-02] [ 8.34623124e-02 -3.29451758e-18 1.11330251e-02] [-3.20556832e-02 1.49069941e-18 2.12098684e-02] [ 3.20556832e-02 -1.49069941e-18 -2.12098684e-02] [-3.20556832e-02 1.49069941e-18 2.12098684e-02] [ 3.20556832e-02 -1.49069941e-18 -2.12098684e-02] [ 2.46500693e-01 -9.45059750e-18 6.44948694e-02] [-2.46500693e-01 9.45059750e-18 -6.44948694e-02] [ 2.46500693e-01 -9.45059750e-18 6.44948694e-02] [-2.46500693e-01 9.45059750e-18 -6.44948694e-02] [-1.10351956e-01 5.33421254e-18 9.59118459e-02] [ 1.10351956e-01 -5.33421254e-18 -9.59118459e-02] [-1.10351956e-01 5.33421254e-18 9.59118459e-02] [ 1.10351956e-01 -5.33421254e-18 -9.59118459e-02] [-5.06710420e-02 1.49311996e-18 -6.40974838e-02] [ 5.06710420e-02 -1.49311996e-18 6.40974838e-02] [-5.06710420e-02 1.49311996e-18 -6.40974838e-02] [ 5.06710420e-02 -1.49311996e-18 6.40974838e-02] [-1.13678751e-02 6.45016929e-20 -4.49675724e-02] [ 1.13678751e-02 -6.45016929e-20 4.49675724e-02] [-1.13678751e-02 6.45016929e-20 -4.49675724e-02] [ 1.13678751e-02 -6.45016929e-20 4.49675724e-02] [-5.16145174e-02 2.39382823e-18 3.34246096e-02] [ 5.16145174e-02 -2.39382823e-18 -3.34246096e-02] [-5.16145174e-02 2.39382823e-18 3.34246096e-02] [ 5.16145174e-02 -2.39382823e-18 -3.34246096e-02] [ 2.53217926e+04 -9.98880661e-13 3.45111049e+03] [-2.53217926e+04 9.98880661e-13 -3.45111049e+03] [ 2.53217926e+04 -9.98880661e-13 3.45111049e+03] [-2.53217926e+04 9.98880661e-13 -3.45111049e+03] [-2.53219799e+04 9.98887513e-13 -3.45119652e+03] [ 2.53219799e+04 -9.98887513e-13 3.45119652e+03] [-2.53219799e+04 9.98887513e-13 -3.45119652e+03] [ 2.53219799e+04 -9.98887513e-13 3.45119652e+03]] stress = [-5.94069708e-04 -1.97370934e-03 -1.74830434e-03 -1.00070511e-19 1.69575565e-03 4.70545824e-20] energy per atom = -6.7552970824801815 ===============================================