element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', '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: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 12:44:43 -89.512659 13.487427 BFGS: 1 12:44:43 -98.085200 14.245102 BFGS: 2 12:44:43 -104.727888 14.104478 BFGS: 3 12:44:43 -110.689176 13.593857 BFGS: 4 12:44:44 -116.536216 12.931862 BFGS: 5 12:44:44 -122.554833 12.458545 BFGS: 6 12:44:44 -128.726691 11.384142 BFGS: 7 12:44:44 -134.886458 9.629002 BFGS: 8 12:44:44 -140.743452 8.454276 BFGS: 9 12:44:45 -146.013317 7.044168 BFGS: 10 12:44:45 -151.077997 5.634999 BFGS: 11 12:44:45 -155.088562 3.357040 BFGS: 12 12:44:45 -157.084061 3.363051 BFGS: 13 12:44:45 -157.697074 1.613003 BFGS: 14 12:44:46 -157.938116 1.639596 BFGS: 15 12:44:46 -158.078347 1.656065 BFGS: 16 12:44:46 -158.335845 1.685666 BFGS: 17 12:44:46 -158.573009 1.676835 BFGS: 18 12:44:47 -158.799659 1.664677 BFGS: 19 12:44:47 -159.017528 1.647585 BFGS: 20 12:44:47 -159.228798 1.629096 BFGS: 21 12:44:47 -159.434945 1.609189 BFGS: 22 12:44:47 -159.646974 1.592425 BFGS: 23 12:44:48 -159.920839 1.551305 BFGS: 24 12:44:48 -160.391493 1.504787 BFGS: 25 12:44:48 -161.439940 2.334700 BFGS: 26 12:44:48 -162.812448 1.720131 BFGS: 27 12:44:48 -163.091725 1.527600 BFGS: 28 12:44:49 -163.330449 1.378224 BFGS: 29 12:44:49 -163.498521 1.444488 BFGS: 30 12:44:49 -163.641887 1.434074 BFGS: 31 12:44:49 -163.776296 1.419866 BFGS: 32 12:44:49 -163.905778 1.403324 BFGS: 33 12:44:50 -164.032222 1.377554 BFGS: 34 12:44:50 -164.155015 1.344885 BFGS: 35 12:44:50 -164.276933 1.326001 BFGS: 36 12:44:50 -164.398273 1.300169 BFGS: 37 12:44:50 -164.519605 1.278709 BFGS: 38 12:44:51 -164.641121 1.251902 BFGS: 39 12:44:51 -164.762819 1.226657 BFGS: 40 12:44:51 -164.884724 1.198496 BFGS: 41 12:44:51 -165.006763 1.170863 BFGS: 42 12:44:52 -165.128917 1.141554 BFGS: 43 12:44:52 -165.251117 1.141497 BFGS: 44 12:44:52 -165.373332 1.165041 BFGS: 45 12:44:52 -165.495505 1.186822 BFGS: 46 12:44:52 -165.617601 1.205809 BFGS: 47 12:44:53 -165.739575 1.223107 BFGS: 48 12:44:53 -165.861394 1.238139 BFGS: 49 12:44:53 -165.983017 1.251591 BFGS: 50 12:44:53 -166.104414 1.263124 BFGS: 51 12:44:54 -166.225548 1.273189 BFGS: 52 12:44:54 -166.346392 1.281576 BFGS: 53 12:44:54 -166.466913 1.288597 BFGS: 54 12:44:54 -166.587084 1.294116 BFGS: 55 12:44:54 -166.706814 1.268916 BFGS: 56 12:44:55 -166.825376 1.218344 BFGS: 57 12:44:55 -166.942329 1.182949 BFGS: 58 12:44:55 -167.057678 1.151957 BFGS: 59 12:44:55 -167.171507 1.124902 BFGS: 60 12:44:55 -167.283792 1.098348 BFGS: 61 12:44:56 -167.393918 1.072727 BFGS: 62 12:44:56 -167.498882 1.014794 BFGS: 63 12:44:56 -167.599392 0.937227 BFGS: 64 12:44:56 -167.695382 0.867318 BFGS: 65 12:44:57 -167.787038 0.793912 BFGS: 66 12:44:57 -167.874365 0.723852 BFGS: 67 12:44:57 -167.957515 0.654187 BFGS: 68 12:44:57 -168.036486 0.584747 BFGS: 69 12:44:57 -168.111369 0.516587 BFGS: 70 12:44:58 -168.182208 0.446243 BFGS: 71 12:44:58 -168.249124 0.394609 BFGS: 72 12:44:58 -168.312302 0.365742 BFGS: 73 12:44:58 -168.372037 0.445398 BFGS: 74 12:44:59 -168.428865 0.531962 BFGS: 75 12:44:59 -168.483561 0.615392 BFGS: 76 12:44:59 -168.537590 0.703046 BFGS: 77 12:44:59 -168.593158 0.781767 BFGS: 78 12:44:59 -168.654991 0.869755 BFGS: 79 12:45:00 -168.722539 0.917281 BFGS: 80 12:45:00 -168.806372 0.954909 BFGS: 81 12:45:00 -168.915896 0.870390 BFGS: 82 12:45:00 -169.008921 0.759395 BFGS: 83 12:45:00 -169.080744 0.660565 BFGS: 84 12:45:01 -169.143854 0.582239 BFGS: 85 12:45:01 -169.202163 0.523037 BFGS: 86 12:45:01 -169.251357 0.469591 BFGS: 87 12:45:01 -169.293328 0.430725 BFGS: 88 12:45:01 -169.325711 0.389089 BFGS: 89 12:45:02 -169.351605 0.361756 BFGS: 90 12:45:02 -169.370784 0.325224 BFGS: 91 12:45:02 -169.387021 0.306443 BFGS: 92 12:45:02 -169.401214 0.273351 BFGS: 93 12:45:03 -169.416735 0.259473 BFGS: 94 12:45:03 -169.433754 0.234078 BFGS: 95 12:45:03 -169.453928 0.222241 BFGS: 96 12:45:03 -169.476550 0.207796 BFGS: 97 12:45:03 -169.502050 0.210862 BFGS: 98 12:45:04 -169.529216 0.210293 BFGS: 99 12:45:04 -169.557528 0.200262 BFGS: 100 12:45:04 -169.584793 0.191887 BFGS: 101 12:45:04 -169.608870 0.225639 BFGS: 102 12:45:04 -169.621789 0.240706 BFGS: 103 12:45:05 -169.641505 0.241647 BFGS: 104 12:45:05 -169.662193 0.191206 BFGS: 105 12:45:05 -169.680754 0.223554 BFGS: 106 12:45:05 -169.695962 0.188174 BFGS: 107 12:45:06 -169.706121 0.208354 BFGS: 108 12:45:06 -169.715274 0.207070 BFGS: 109 12:45:06 -169.724121 0.215757 BFGS: 110 12:45:06 -169.732896 0.227434 BFGS: 111 12:45:06 -169.741730 0.236836 BFGS: 112 12:45:07 -169.750680 0.243575 BFGS: 113 12:45:07 -169.759769 0.248278 BFGS: 114 12:45:07 -169.768988 0.250672 BFGS: 115 12:45:07 -169.778305 0.251013 BFGS: 116 12:45:07 -169.787674 0.249069 BFGS: 117 12:45:08 -169.797044 0.244887 BFGS: 118 12:45:08 -169.806386 0.238220 BFGS: 119 12:45:08 -169.815727 0.229000 BFGS: 120 12:45:08 -169.825220 0.217016 BFGS: 121 12:45:08 -169.835214 0.237627 BFGS: 122 12:45:08 -169.846257 0.278164 BFGS: 123 12:45:08 -169.858719 0.310784 BFGS: 124 12:45:09 -169.872332 0.332831 BFGS: 125 12:45:09 -169.887279 0.346166 BFGS: 126 12:45:09 -169.903460 0.353009 BFGS: 127 12:45:09 -169.920680 0.355212 BFGS: 128 12:45:09 -169.938735 0.373044 BFGS: 129 12:45:09 -169.957440 0.394544 BFGS: 130 12:45:09 -169.976494 0.411642 BFGS: 131 12:45:10 -169.995438 0.424688 BFGS: 132 12:45:10 -170.014203 0.434308 BFGS: 133 12:45:10 -170.032740 0.441027 BFGS: 134 12:45:10 -170.051011 0.445280 BFGS: 135 12:45:10 -170.068988 0.447437 BFGS: 136 12:45:10 -170.086645 0.447808 BFGS: 137 12:45:10 -170.103964 0.446660 BFGS: 138 12:45:11 -170.120928 0.444216 BFGS: 139 12:45:11 -170.137526 0.440671 BFGS: 140 12:45:11 -170.153746 0.436188 BFGS: 141 12:45:11 -170.169580 0.430910 BFGS: 142 12:45:11 -170.185022 0.424955 BFGS: 143 12:45:11 -170.200068 0.418427 BFGS: 144 12:45:12 -170.214714 0.411411 BFGS: 145 12:45:12 -170.228959 0.403983 BFGS: 146 12:45:12 -170.242801 0.396205 BFGS: 147 12:45:12 -170.256240 0.388130 BFGS: 148 12:45:12 -170.269278 0.379803 BFGS: 149 12:45:12 -170.281915 0.371262 BFGS: 150 12:45:13 -170.294153 0.362539 BFGS: 151 12:45:13 -170.305994 0.353662 BFGS: 152 12:45:13 -170.317442 0.344655 BFGS: 153 12:45:13 -170.328497 0.335537 BFGS: 154 12:45:13 -170.339165 0.326325 BFGS: 155 12:45:13 -170.349448 0.317034 BFGS: 156 12:45:14 -170.359350 0.307678 BFGS: 157 12:45:14 -170.368874 0.298268 BFGS: 158 12:45:14 -170.378026 0.288813 BFGS: 159 12:45:14 -170.386808 0.279326 BFGS: 160 12:45:14 -170.395226 0.269811 BFGS: 161 12:45:14 -170.403284 0.260281 BFGS: 162 12:45:15 -170.410987 0.250738 BFGS: 163 12:45:15 -170.418340 0.241199 BFGS: 164 12:45:15 -170.425350 0.231661 BFGS: 165 12:45:15 -170.432021 0.222146 BFGS: 166 12:45:15 -170.438360 0.212645 BFGS: 167 12:45:16 -170.444374 0.203195 BFGS: 168 12:45:16 -170.450069 0.193766 BFGS: 169 12:45:16 -170.455453 0.184433 BFGS: 170 12:45:16 -170.460534 0.175110 BFGS: 171 12:45:16 -170.465322 0.165975 BFGS: 172 12:45:16 -170.469824 0.156782 BFGS: 173 12:45:17 -170.474052 0.147998 BFGS: 174 12:45:17 -170.478015 0.138883 BFGS: 175 12:45:17 -170.481730 0.130820 BFGS: 176 12:45:17 -170.485202 0.121418 BFGS: 177 12:45:17 -170.488457 0.115204 BFGS: 178 12:45:17 -170.491492 0.103899 BFGS: 179 12:45:17 -170.494350 0.103069 BFGS: 180 12:45:18 -170.496999 0.091668 BFGS: 181 12:45:18 -170.499515 0.090866 BFGS: 182 12:45:18 -170.501870 0.094041 BFGS: 183 12:45:18 -170.504129 0.092459 BFGS: 184 12:45:18 -170.506305 0.098434 BFGS: 185 12:45:19 -170.508432 0.100220 BFGS: 186 12:45:19 -170.510534 0.103816 BFGS: 187 12:45:19 -170.512632 0.106152 BFGS: 188 12:45:19 -170.514752 0.108837 BFGS: 189 12:45:19 -170.516909 0.111222 BFGS: 190 12:45:19 -170.519126 0.113709 BFGS: 191 12:45:20 -170.521400 0.122648 BFGS: 192 12:45:20 -170.524003 0.142355 BFGS: 193 12:45:20 -170.527149 0.171022 BFGS: 194 12:45:20 -170.531292 0.200316 BFGS: 195 12:45:20 -170.536843 0.246653 BFGS: 196 12:45:21 -170.544876 0.294860 BFGS: 197 12:45:21 -170.556758 0.403431 BFGS: 198 12:45:21 -170.566877 0.673912 BFGS: 199 12:45:21 -170.594098 0.833673 BFGS: 200 12:45:21 -170.670278 0.889254 BFGS: 201 12:45:22 -170.809601 0.958297 BFGS: 202 12:45:22 -170.933073 0.698325 BFGS: 203 12:45:22 -171.006056 0.738457 BFGS: 204 12:45:22 -171.067701 0.289546 BFGS: 205 12:45:22 -171.107351 0.256046 BFGS: 206 12:45:23 -171.128644 0.247014 BFGS: 207 12:45:23 -171.134852 0.192323 BFGS: 208 12:45:23 -171.137120 0.123088 BFGS: 209 12:45:23 -171.139383 0.122598 BFGS: 210 12:45:23 -171.149145 0.181287 BFGS: 211 12:45:23 -171.159283 0.298686 BFGS: 212 12:45:24 -171.237800 0.522291 BFGS: 213 12:45:24 -171.571245 1.431661 BFGS: 214 12:45:24 -171.928897 2.452141 BFGS: 215 12:45:24 -172.139258 2.347303 BFGS: 216 12:45:24 -172.241823 1.330418 BFGS: 217 12:45:25 -172.314754 0.653794 BFGS: 218 12:45:25 -172.331513 0.451947 BFGS: 219 12:45:25 -172.348033 0.229069 BFGS: 220 12:45:25 -172.362655 0.202741 BFGS: 221 12:45:25 -172.374103 0.184402 BFGS: 222 12:45:26 -172.383535 0.165944 BFGS: 223 12:45:26 -172.392108 0.193215 BFGS: 224 12:45:26 -172.400863 0.240927 BFGS: 225 12:45:26 -172.409399 0.235387 BFGS: 226 12:45:27 -172.417665 0.244380 BFGS: 227 12:45:27 -172.424977 0.282720 BFGS: 228 12:45:27 -172.434350 0.291335 BFGS: 229 12:45:27 -172.443382 0.272863 BFGS: 230 12:45:27 -172.451912 0.246263 BFGS: 231 12:45:28 -172.459764 0.214130 BFGS: 232 12:45:28 -172.466792 0.183414 BFGS: 233 12:45:28 -172.472865 0.155468 BFGS: 234 12:45:28 -172.477916 0.169135 BFGS: 235 12:45:29 -172.482004 0.180989 BFGS: 236 12:45:29 -172.485367 0.191019 BFGS: 237 12:45:29 -172.488441 0.221934 BFGS: 238 12:45:29 -172.491719 0.282194 BFGS: 239 12:45:30 -172.495505 0.332241 BFGS: 240 12:45:30 -172.499875 0.372567 BFGS: 241 12:45:30 -172.504786 0.404708 BFGS: 242 12:45:30 -172.510157 0.430200 BFGS: 243 12:45:30 -172.515911 0.450295 BFGS: 244 12:45:31 -172.521978 0.465943 BFGS: 245 12:45:31 -172.528301 0.477865 BFGS: 246 12:45:31 -172.534831 0.486606 BFGS: 247 12:45:31 -172.541527 0.492588 BFGS: 248 12:45:31 -172.548352 0.496144 BFGS: 249 12:45:32 -172.555276 0.497542 BFGS: 250 12:45:32 -172.562269 0.497000 BFGS: 251 12:45:32 -172.569305 0.494700 BFGS: 252 12:45:32 -172.576359 0.490795 BFGS: 253 12:45:32 -172.583409 0.485418 BFGS: 254 12:45:33 -172.590433 0.478681 BFGS: 255 12:45:33 -172.597410 0.470687 BFGS: 256 12:45:33 -172.604320 0.461523 BFGS: 257 12:45:33 -172.611144 0.451271 BFGS: 258 12:45:34 -172.617863 0.440001 BFGS: 259 12:45:34 -172.624460 0.427781 BFGS: 260 12:45:34 -172.630915 0.414671 BFGS: 261 12:45:34 -172.637213 0.400727 BFGS: 262 12:45:34 -172.643337 0.386000 BFGS: 263 12:45:35 -172.649271 0.370540 BFGS: 264 12:45:35 -172.655000 0.354391 BFGS: 265 12:45:35 -172.660508 0.337597 BFGS: 266 12:45:35 -172.665783 0.320198 BFGS: 267 12:45:35 -172.670809 0.302232 BFGS: 268 12:45:35 -172.675575 0.283734 BFGS: 269 12:45:36 -172.680067 0.264740 BFGS: 270 12:45:36 -172.684275 0.245282 BFGS: 271 12:45:36 -172.688187 0.225390 BFGS: 272 12:45:36 -172.691793 0.205095 BFGS: 273 12:45:36 -172.695084 0.184424 BFGS: 274 12:45:37 -172.698051 0.163404 BFGS: 275 12:45:37 -172.700687 0.142063 BFGS: 276 12:45:37 -172.702985 0.120427 BFGS: 277 12:45:37 -172.704940 0.098529 BFGS: 278 12:45:37 -172.706550 0.076408 BFGS: 279 12:45:38 -172.707813 0.054138 BFGS: 280 12:45:38 -172.708735 0.044308 BFGS: 281 12:45:38 -172.709334 0.044183 BFGS: 282 12:45:38 -172.709654 0.045030 BFGS: 283 12:45:38 -172.709811 0.046130 BFGS: 284 12:45:39 -172.710141 0.057296 BFGS: 285 12:45:39 -172.710344 0.068524 BFGS: 286 12:45:39 -172.710665 0.085301 BFGS: 287 12:45:39 -172.710835 0.081707 BFGS: 288 12:45:39 -172.710969 0.070060 BFGS: 289 12:45:39 -172.711050 0.062657 BFGS: 290 12:45:40 -172.711158 0.056141 BFGS: 291 12:45:40 -172.711233 0.058841 BFGS: 292 12:45:40 -172.711276 0.065729 BFGS: 293 12:45:40 -172.711298 0.073786 BFGS: 294 12:45:40 -172.711313 0.080840 BFGS: 295 12:45:40 -172.711322 0.085536 BFGS: 296 12:45:41 -172.711328 0.088826 BFGS: 297 12:45:41 -172.711332 0.089589 BFGS: 298 12:45:41 -172.711335 0.088671 BFGS: 299 12:45:41 -172.711337 0.087406 BFGS: 300 12:45:41 -172.711338 0.086075 BFGS: 301 12:45:41 -172.711339 0.085642 BFGS: 302 12:45:41 -172.711339 0.085558 BFGS: 303 12:45:42 -172.711339 0.085787 BFGS: 304 12:45:42 -172.711339 0.086196 BFGS: 305 12:45:42 -172.711339 0.086316 BFGS: 306 12:45:42 -172.711339 0.086573 BFGS: 307 12:45:42 -172.711339 0.086633 BFGS: 308 12:45:42 -172.711339 0.086802 BFGS: 309 12:45:43 -172.711340 0.086967 BFGS: 310 12:45:43 -172.711340 0.087210 BFGS: 311 12:45:43 -172.711341 0.087527 BFGS: 312 12:45:43 -172.711343 0.087980 BFGS: 313 12:45:43 -172.711349 0.088621 BFGS: 314 12:45:43 -172.711364 0.089549 BFGS: 315 12:45:43 -172.711404 0.090886 BFGS: 316 12:45:44 -172.711508 0.092787 BFGS: 317 12:45:44 -172.711778 0.095346 BFGS: 318 12:45:44 -172.712466 0.098365 BFGS: 319 12:45:44 -172.714146 0.126017 BFGS: 320 12:45:44 -172.717836 0.176272 BFGS: 321 12:45:44 -172.724216 0.202007 BFGS: 322 12:45:45 -172.728462 0.176590 BFGS: 323 12:45:45 -172.731692 0.131433 BFGS: 324 12:45:45 -172.733863 0.074031 BFGS: 325 12:45:45 -172.734710 0.008041 BFGS: 326 12:45:45 -172.734720 0.002879 BFGS: 327 12:45:45 -172.734722 0.000732 BFGS: 328 12:45:45 -172.734722 0.000173 BFGS: 329 12:45:46 -172.734722 0.000034 BFGS: 330 12:45:46 -172.734722 0.000009 BFGS: 331 12:45:46 -172.734722 0.000003 BFGS: 332 12:45:46 -172.734722 0.000001 BFGS: 333 12:45:46 -172.734722 0.000000 BFGS: 334 12:45:46 -172.734722 0.000000 BFGS: 335 12:45:46 -172.734722 0.000000 BFGS: 336 12:45:47 -172.734722 0.000000 Minimization converged after 336 steps. Maximum force component: 5.588327322834745e-09 eV/Angstrom Maximum stress component: 4.109456957464563e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.41405971] [0.66666666 0.33333334 0.58594029] [0.33333333 0.66666667 0.61547494] [0.66666666 0.33333334 0.38452506] [0.11748344 0.88251656 0.48507744] [0.11748344 0.23496689 0.48507744] [0.76503311 0.88251656 0.48507744] [0.88251655 0.11748345 0.51492256] [0.23496689 0.11748345 0.51492256] [0.88251655 0.76503311 0.51492256] [0.21545464 0.78454536 0.64066181] [0.21545464 0.43090929 0.64066181] [0.56909071 0.78454536 0.64066181] [0.78454535 0.21545465 0.35933819] [0.43090928 0.21545465 0.35933819] [0.78454535 0.56909072 0.35933819] [0.2133809 0.7866191 0.39885501] [0.2133809 0.4267618 0.39885501] [0.5732382 0.7866191 0.39885501] [0.7866191 0.2133809 0.60114499] [0.42676179 0.2133809 0.60114499] [0.7866191 0.57323821 0.60114499] [0.66322807 0.98680158 0.31801527] [0.01319842 0.6764265 0.31801527] [0.3235735 0.33677193 0.31801527] [0.98680158 0.66322808 0.68198473] [0.67642649 0.01319842 0.68198473] [0.33677192 0.32357351 0.68198473] [0.33677192 0.01319842 0.68198473] [0.98680158 0.32357351 0.68198473] [0.67642649 0.66322808 0.68198473] [0.01319842 0.33677193 0.31801527] [0.3235735 0.98680158 0.31801527] [0.66322807 0.6764265 0.31801527] [0.67471599 0.73315503 0.18387209] [0.26684497 0.94156097 0.18387209] [0.05843903 0.32528401 0.18387209] [0.73315502 0.674716 0.81612791] [0.94156097 0.26684498 0.81612791] [0.325284 0.05843903 0.81612791] [0.325284 0.26684498 0.81612791] [0.73315502 0.05843903 0.81612791] [0.94156097 0.674716 0.81612791] [0.26684497 0.32528401 0.18387209] [0.05843903 0.73315503 0.18387209] [0.67471599 0.94156097 0.18387209] [0.61143495 0.01117266 0.06926566] [0.98882734 0.6002623 0.06926566] [0.3997377 0.38856505 0.06926566] [0.01117265 0.61143496 0.93073434] [0.60026229 0.98882735 0.93073434] [0.38856504 0.39973771 0.93073434] [0.38856504 0.98882735 0.93073434] [0.01117265 0.39973771 0.93073434] [0.60026229 0.61143496 0.93073434] [0.98882734 0.38856505 0.06926566] [0.3997377 0.01117266 0.06926566] [0.61143495 0.6002623 0.06926566]] cellpar = Cell([[10.655925385787793, 9.158801692517286e-18, -1.2008492807531202e-35], [-5.327962692893896, 9.228302084923723, 1.1136169636657147e-36], [-5.740633256977593e-36, 2.663426689585583e-36, 16.013156261552506]]) forces = [[ 5.60402863e-30 9.70646232e-30 -1.02041860e-09] [ 5.60402863e-30 9.70646232e-30 1.02041860e-09] [-5.60402863e-30 3.28747126e-47 2.26609641e-10] [ 8.12383779e-47 -3.76913930e-47 -2.26609641e-10] [-4.83963343e-09 2.79416366e-09 2.00143702e-09] [ 6.11816074e-25 -5.58832732e-09 2.00143702e-09] [ 4.83963343e-09 2.79416366e-09 2.00143702e-09] [ 4.83963343e-09 -2.79416366e-09 -2.00143702e-09] [-4.83963343e-09 -2.79416366e-09 -2.00143702e-09] [-6.09176430e-26 5.58832732e-09 -2.00143702e-09] [-3.11089329e-09 1.79607508e-09 9.76576153e-10] [ 1.29106488e-25 -3.59215015e-09 9.76576153e-10] [ 3.11089329e-09 1.79607508e-09 9.76576153e-10] [ 3.11089329e-09 -1.79607508e-09 -9.76576153e-10] [-3.11089329e-09 -1.79607508e-09 -9.76576153e-10] [-1.29106488e-25 3.59215015e-09 -9.76576153e-10] [ 4.14616333e-09 -2.39378851e-09 -1.37637781e-10] [-6.49722246e-25 4.78757703e-09 -1.37637781e-10] [-4.14616333e-09 -2.39378851e-09 -1.37637781e-10] [-4.14616333e-09 2.39378851e-09 1.37637781e-10] [ 4.14616333e-09 2.39378851e-09 1.37637781e-10] [ 9.88238158e-26 -4.78757703e-09 1.37637781e-10] [ 1.85851095e-10 3.07303135e-09 6.92921710e-11] [-2.75424876e-09 -1.37556390e-09 6.92921710e-11] [ 2.56839767e-09 -1.69746744e-09 6.92921710e-11] [ 2.56839767e-09 1.69746744e-09 -6.92921710e-11] [ 1.85851095e-10 -3.07303135e-09 -6.92921710e-11] [-2.75424876e-09 1.37556390e-09 -6.92921710e-11] [-1.85851095e-10 -3.07303135e-09 -6.92921710e-11] [ 2.75424876e-09 1.37556390e-09 -6.92921710e-11] [-2.56839767e-09 1.69746744e-09 -6.92921710e-11] [-2.56839767e-09 -1.69746744e-09 6.92921710e-11] [-1.85851095e-10 3.07303135e-09 6.92921710e-11] [ 2.75424876e-09 -1.37556390e-09 6.92921710e-11] [-1.34733958e-09 2.31612536e-09 9.94671272e-11] [-1.33215361e-09 -2.32489298e-09 9.94671272e-11] [ 2.67949319e-09 8.76762455e-12 9.94671272e-11] [ 2.67949319e-09 -8.76762455e-12 -9.94671272e-11] [-1.34733958e-09 -2.31612536e-09 -9.94671272e-11] [-1.33215361e-09 2.32489298e-09 -9.94671272e-11] [ 1.34733958e-09 -2.31612536e-09 -9.94671272e-11] [ 1.33215361e-09 2.32489298e-09 -9.94671272e-11] [-2.67949319e-09 -8.76762455e-12 -9.94671272e-11] [-2.67949319e-09 8.76762455e-12 9.94671272e-11] [ 1.34733958e-09 2.31612536e-09 9.94671272e-11] [ 1.33215361e-09 -2.32489298e-09 9.94671272e-11] [ 6.07935619e-10 1.03067423e-10 -2.13104201e-10] [-3.93226816e-10 4.74953978e-10 -2.13104201e-10] [-2.14708803e-10 -5.78021401e-10 -2.13104201e-10] [-2.14708803e-10 5.78021401e-10 2.13104201e-10] [ 6.07935619e-10 -1.03067423e-10 2.13104201e-10] [-3.93226816e-10 -4.74953978e-10 2.13104201e-10] [-6.07935619e-10 -1.03067423e-10 2.13104201e-10] [ 3.93226816e-10 -4.74953978e-10 2.13104201e-10] [ 2.14708803e-10 5.78021401e-10 2.13104201e-10] [ 2.14708803e-10 -5.78021401e-10 -2.13104201e-10] [-6.07935619e-10 1.03067423e-10 -2.13104201e-10] [ 3.93226816e-10 4.74953978e-10 -2.13104201e-10]] stress = [ 4.10945696e-11 4.10945696e-11 -5.84636074e-12 -8.19727447e-47 -1.68113858e-47 -2.82091178e-27] energy per atom = -2.9781848584911614 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0