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 15:35:52 -89.512659 13.4874 BFGS: 1 15:35:53 -98.085200 14.2451 BFGS: 2 15:35:54 -104.727888 14.1045 BFGS: 3 15:35:54 -110.689176 13.5939 BFGS: 4 15:35:54 -116.536216 12.9319 BFGS: 5 15:35:54 -122.554833 12.4585 BFGS: 6 15:35:54 -128.726691 11.3841 BFGS: 7 15:35:54 -134.886458 9.6290 BFGS: 8 15:35:54 -140.743452 8.4543 BFGS: 9 15:35:54 -146.013317 7.0442 BFGS: 10 15:35:54 -151.077997 5.6350 BFGS: 11 15:35:55 -155.088562 3.3570 BFGS: 12 15:35:55 -157.084061 3.3631 BFGS: 13 15:35:55 -157.697074 1.6130 BFGS: 14 15:35:55 -157.938116 1.6396 BFGS: 15 15:35:55 -158.078347 1.6561 BFGS: 16 15:35:55 -158.335845 1.6857 BFGS: 17 15:35:55 -158.573009 1.6768 BFGS: 18 15:35:55 -158.799659 1.6647 BFGS: 19 15:35:55 -159.017528 1.6476 BFGS: 20 15:35:55 -159.228798 1.6291 BFGS: 21 15:35:55 -159.434945 1.6092 BFGS: 22 15:35:55 -159.646974 1.5924 BFGS: 23 15:35:56 -159.920839 1.5513 BFGS: 24 15:35:56 -160.391493 1.5048 BFGS: 25 15:35:56 -161.439940 2.3347 BFGS: 26 15:35:56 -162.812448 1.7201 BFGS: 27 15:35:56 -163.091725 1.5276 BFGS: 28 15:35:56 -163.330449 1.3782 BFGS: 29 15:35:56 -163.498521 1.4445 BFGS: 30 15:35:56 -163.641887 1.4341 BFGS: 31 15:35:56 -163.776296 1.4199 BFGS: 32 15:35:57 -163.905778 1.4033 BFGS: 33 15:35:57 -164.032222 1.3776 BFGS: 34 15:35:57 -164.155015 1.3449 BFGS: 35 15:35:57 -164.276933 1.3260 BFGS: 36 15:35:57 -164.398273 1.3002 BFGS: 37 15:35:58 -164.519605 1.2787 BFGS: 38 15:35:58 -164.641121 1.2519 BFGS: 39 15:35:58 -164.762819 1.2267 BFGS: 40 15:35:58 -164.884724 1.1985 BFGS: 41 15:35:58 -165.006763 1.1709 BFGS: 42 15:35:58 -165.128917 1.1416 BFGS: 43 15:35:58 -165.251117 1.1415 BFGS: 44 15:35:58 -165.373332 1.1650 BFGS: 45 15:35:59 -165.495505 1.1868 BFGS: 46 15:35:59 -165.617601 1.2058 BFGS: 47 15:35:59 -165.739575 1.2231 BFGS: 48 15:35:59 -165.861394 1.2381 BFGS: 49 15:35:59 -165.983017 1.2516 BFGS: 50 15:35:59 -166.104414 1.2631 BFGS: 51 15:35:59 -166.225548 1.2732 BFGS: 52 15:35:59 -166.346392 1.2816 BFGS: 53 15:35:59 -166.466913 1.2886 BFGS: 54 15:35:59 -166.587084 1.2941 BFGS: 55 15:36:00 -166.706814 1.2689 BFGS: 56 15:36:00 -166.825376 1.2183 BFGS: 57 15:36:00 -166.942329 1.1829 BFGS: 58 15:36:00 -167.057678 1.1520 BFGS: 59 15:36:00 -167.171507 1.1249 BFGS: 60 15:36:00 -167.283792 1.0983 BFGS: 61 15:36:00 -167.393918 1.0727 BFGS: 62 15:36:00 -167.498882 1.0148 BFGS: 63 15:36:01 -167.599392 0.9372 BFGS: 64 15:36:01 -167.695382 0.8673 BFGS: 65 15:36:01 -167.787038 0.7939 BFGS: 66 15:36:01 -167.874365 0.7239 BFGS: 67 15:36:01 -167.957515 0.6542 BFGS: 68 15:36:01 -168.036486 0.5847 BFGS: 69 15:36:01 -168.111369 0.5166 BFGS: 70 15:36:01 -168.182208 0.4462 BFGS: 71 15:36:01 -168.249124 0.3946 BFGS: 72 15:36:01 -168.312302 0.3657 BFGS: 73 15:36:01 -168.372037 0.4454 BFGS: 74 15:36:01 -168.428865 0.5320 BFGS: 75 15:36:01 -168.483561 0.6154 BFGS: 76 15:36:02 -168.537590 0.7030 BFGS: 77 15:36:02 -168.593158 0.7818 BFGS: 78 15:36:02 -168.654991 0.8698 BFGS: 79 15:36:02 -168.722539 0.9173 BFGS: 80 15:36:02 -168.806372 0.9549 BFGS: 81 15:36:02 -168.915896 0.8704 BFGS: 82 15:36:02 -169.008921 0.7594 BFGS: 83 15:36:02 -169.080744 0.6606 BFGS: 84 15:36:02 -169.143854 0.5822 BFGS: 85 15:36:02 -169.202163 0.5230 BFGS: 86 15:36:02 -169.251357 0.4696 BFGS: 87 15:36:02 -169.293328 0.4307 BFGS: 88 15:36:03 -169.325711 0.3891 BFGS: 89 15:36:03 -169.351605 0.3618 BFGS: 90 15:36:03 -169.370784 0.3252 BFGS: 91 15:36:03 -169.387021 0.3064 BFGS: 92 15:36:03 -169.401214 0.2734 BFGS: 93 15:36:03 -169.416735 0.2595 BFGS: 94 15:36:03 -169.433754 0.2341 BFGS: 95 15:36:03 -169.453928 0.2222 BFGS: 96 15:36:03 -169.476550 0.2078 BFGS: 97 15:36:03 -169.502050 0.2109 BFGS: 98 15:36:03 -169.529216 0.2103 BFGS: 99 15:36:03 -169.557528 0.2003 BFGS: 100 15:36:03 -169.584793 0.1919 BFGS: 101 15:36:03 -169.608870 0.2256 BFGS: 102 15:36:04 -169.621789 0.2407 BFGS: 103 15:36:04 -169.641505 0.2416 BFGS: 104 15:36:04 -169.662193 0.1912 BFGS: 105 15:36:04 -169.680754 0.2236 BFGS: 106 15:36:04 -169.695962 0.1882 BFGS: 107 15:36:04 -169.706121 0.2084 BFGS: 108 15:36:04 -169.715274 0.2071 BFGS: 109 15:36:04 -169.724121 0.2158 BFGS: 110 15:36:04 -169.732896 0.2274 BFGS: 111 15:36:04 -169.741730 0.2368 BFGS: 112 15:36:04 -169.750680 0.2436 BFGS: 113 15:36:04 -169.759769 0.2483 BFGS: 114 15:36:04 -169.768988 0.2507 BFGS: 115 15:36:04 -169.778305 0.2510 BFGS: 116 15:36:05 -169.787674 0.2491 BFGS: 117 15:36:05 -169.797044 0.2449 BFGS: 118 15:36:05 -169.806386 0.2382 BFGS: 119 15:36:05 -169.815727 0.2290 BFGS: 120 15:36:05 -169.825220 0.2170 BFGS: 121 15:36:05 -169.835214 0.2376 BFGS: 122 15:36:05 -169.846257 0.2782 BFGS: 123 15:36:05 -169.858719 0.3108 BFGS: 124 15:36:05 -169.872332 0.3328 BFGS: 125 15:36:05 -169.887279 0.3462 BFGS: 126 15:36:06 -169.903460 0.3530 BFGS: 127 15:36:06 -169.920680 0.3552 BFGS: 128 15:36:06 -169.938735 0.3730 BFGS: 129 15:36:06 -169.957440 0.3945 BFGS: 130 15:36:06 -169.976494 0.4116 BFGS: 131 15:36:06 -169.995438 0.4247 BFGS: 132 15:36:06 -170.014203 0.4343 BFGS: 133 15:36:06 -170.032740 0.4410 BFGS: 134 15:36:06 -170.051011 0.4453 BFGS: 135 15:36:06 -170.068988 0.4474 BFGS: 136 15:36:06 -170.086645 0.4478 BFGS: 137 15:36:06 -170.103964 0.4467 BFGS: 138 15:36:07 -170.120928 0.4442 BFGS: 139 15:36:07 -170.137526 0.4407 BFGS: 140 15:36:07 -170.153746 0.4362 BFGS: 141 15:36:07 -170.169580 0.4309 BFGS: 142 15:36:07 -170.185022 0.4250 BFGS: 143 15:36:07 -170.200068 0.4184 BFGS: 144 15:36:07 -170.214714 0.4114 BFGS: 145 15:36:07 -170.228959 0.4040 BFGS: 146 15:36:07 -170.242801 0.3962 BFGS: 147 15:36:07 -170.256240 0.3881 BFGS: 148 15:36:07 -170.269278 0.3798 BFGS: 149 15:36:07 -170.281915 0.3713 BFGS: 150 15:36:07 -170.294153 0.3625 BFGS: 151 15:36:07 -170.305994 0.3537 BFGS: 152 15:36:07 -170.317442 0.3447 BFGS: 153 15:36:08 -170.328497 0.3355 BFGS: 154 15:36:08 -170.339165 0.3263 BFGS: 155 15:36:08 -170.349448 0.3170 BFGS: 156 15:36:08 -170.359350 0.3077 BFGS: 157 15:36:08 -170.368874 0.2983 BFGS: 158 15:36:08 -170.378026 0.2888 BFGS: 159 15:36:08 -170.386808 0.2793 BFGS: 160 15:36:08 -170.395226 0.2698 BFGS: 161 15:36:08 -170.403284 0.2603 BFGS: 162 15:36:08 -170.410987 0.2507 BFGS: 163 15:36:08 -170.418340 0.2412 BFGS: 164 15:36:08 -170.425350 0.2317 BFGS: 165 15:36:08 -170.432021 0.2221 BFGS: 166 15:36:08 -170.438360 0.2126 BFGS: 167 15:36:09 -170.444374 0.2032 BFGS: 168 15:36:09 -170.450069 0.1938 BFGS: 169 15:36:09 -170.455453 0.1844 BFGS: 170 15:36:09 -170.460534 0.1751 BFGS: 171 15:36:09 -170.465322 0.1660 BFGS: 172 15:36:09 -170.469824 0.1568 BFGS: 173 15:36:09 -170.474052 0.1480 BFGS: 174 15:36:09 -170.478015 0.1389 BFGS: 175 15:36:09 -170.481730 0.1308 BFGS: 176 15:36:09 -170.485202 0.1214 BFGS: 177 15:36:09 -170.488457 0.1152 BFGS: 178 15:36:09 -170.491492 0.1039 BFGS: 179 15:36:09 -170.494350 0.1031 BFGS: 180 15:36:09 -170.496999 0.0917 BFGS: 181 15:36:09 -170.499515 0.0909 BFGS: 182 15:36:09 -170.501870 0.0940 BFGS: 183 15:36:09 -170.504129 0.0925 BFGS: 184 15:36:09 -170.506305 0.0984 BFGS: 185 15:36:09 -170.508432 0.1002 BFGS: 186 15:36:10 -170.510534 0.1038 BFGS: 187 15:36:10 -170.512632 0.1062 BFGS: 188 15:36:10 -170.514752 0.1088 BFGS: 189 15:36:10 -170.516909 0.1112 BFGS: 190 15:36:10 -170.519126 0.1137 BFGS: 191 15:36:10 -170.521400 0.1226 BFGS: 192 15:36:10 -170.524003 0.1424 BFGS: 193 15:36:10 -170.527149 0.1710 BFGS: 194 15:36:10 -170.531292 0.2003 BFGS: 195 15:36:10 -170.536843 0.2467 BFGS: 196 15:36:10 -170.544876 0.2949 BFGS: 197 15:36:11 -170.556758 0.4034 BFGS: 198 15:36:11 -170.566877 0.6739 BFGS: 199 15:36:11 -170.594098 0.8337 BFGS: 200 15:36:11 -170.670278 0.8893 BFGS: 201 15:36:11 -170.809601 0.9583 BFGS: 202 15:36:11 -170.933073 0.6983 BFGS: 203 15:36:11 -171.006056 0.7385 BFGS: 204 15:36:11 -171.067701 0.2895 BFGS: 205 15:36:11 -171.107351 0.2560 BFGS: 206 15:36:11 -171.128644 0.2470 BFGS: 207 15:36:11 -171.134852 0.1923 BFGS: 208 15:36:11 -171.137120 0.1231 BFGS: 209 15:36:11 -171.139383 0.1226 BFGS: 210 15:36:11 -171.149145 0.1813 BFGS: 211 15:36:12 -171.159283 0.2987 BFGS: 212 15:36:12 -171.237800 0.5223 BFGS: 213 15:36:12 -171.571245 1.4317 BFGS: 214 15:36:12 -171.928897 2.4521 BFGS: 215 15:36:12 -172.139258 2.3473 BFGS: 216 15:36:12 -172.241823 1.3304 BFGS: 217 15:36:12 -172.314754 0.6538 BFGS: 218 15:36:12 -172.331513 0.4519 BFGS: 219 15:36:12 -172.348033 0.2291 BFGS: 220 15:36:12 -172.362655 0.2027 BFGS: 221 15:36:12 -172.374103 0.1844 BFGS: 222 15:36:12 -172.383535 0.1659 BFGS: 223 15:36:12 -172.392108 0.1932 BFGS: 224 15:36:12 -172.400863 0.2409 BFGS: 225 15:36:12 -172.409399 0.2354 BFGS: 226 15:36:12 -172.417665 0.2444 BFGS: 227 15:36:12 -172.424977 0.2827 BFGS: 228 15:36:12 -172.434350 0.2913 BFGS: 229 15:36:12 -172.443382 0.2729 BFGS: 230 15:36:12 -172.451912 0.2463 BFGS: 231 15:36:12 -172.459764 0.2141 BFGS: 232 15:36:12 -172.466792 0.1834 BFGS: 233 15:36:13 -172.472865 0.1555 BFGS: 234 15:36:13 -172.477916 0.1691 BFGS: 235 15:36:13 -172.482004 0.1810 BFGS: 236 15:36:13 -172.485367 0.1910 BFGS: 237 15:36:13 -172.488441 0.2219 BFGS: 238 15:36:13 -172.491719 0.2822 BFGS: 239 15:36:13 -172.495505 0.3322 BFGS: 240 15:36:13 -172.499875 0.3726 BFGS: 241 15:36:13 -172.504786 0.4047 BFGS: 242 15:36:13 -172.510157 0.4302 BFGS: 243 15:36:13 -172.515911 0.4503 BFGS: 244 15:36:13 -172.521978 0.4659 BFGS: 245 15:36:13 -172.528301 0.4779 BFGS: 246 15:36:13 -172.534831 0.4866 BFGS: 247 15:36:13 -172.541527 0.4926 BFGS: 248 15:36:13 -172.548352 0.4961 BFGS: 249 15:36:14 -172.555276 0.4975 BFGS: 250 15:36:14 -172.562269 0.4970 BFGS: 251 15:36:14 -172.569305 0.4947 BFGS: 252 15:36:14 -172.576359 0.4908 BFGS: 253 15:36:14 -172.583409 0.4854 BFGS: 254 15:36:14 -172.590433 0.4787 BFGS: 255 15:36:15 -172.597410 0.4707 BFGS: 256 15:36:15 -172.604320 0.4615 BFGS: 257 15:36:15 -172.611144 0.4513 BFGS: 258 15:36:15 -172.617863 0.4400 BFGS: 259 15:36:15 -172.624460 0.4278 BFGS: 260 15:36:16 -172.630915 0.4147 BFGS: 261 15:36:16 -172.637213 0.4007 BFGS: 262 15:36:16 -172.643337 0.3860 BFGS: 263 15:36:16 -172.649271 0.3705 BFGS: 264 15:36:17 -172.655000 0.3544 BFGS: 265 15:36:17 -172.660508 0.3376 BFGS: 266 15:36:17 -172.665783 0.3202 BFGS: 267 15:36:18 -172.670809 0.3022 BFGS: 268 15:36:18 -172.675575 0.2837 BFGS: 269 15:36:18 -172.680067 0.2647 BFGS: 270 15:36:18 -172.684275 0.2453 BFGS: 271 15:36:18 -172.688187 0.2254 BFGS: 272 15:36:18 -172.691793 0.2051 BFGS: 273 15:36:18 -172.695084 0.1844 BFGS: 274 15:36:18 -172.698051 0.1634 BFGS: 275 15:36:18 -172.700687 0.1421 BFGS: 276 15:36:18 -172.702985 0.1204 BFGS: 277 15:36:19 -172.704940 0.0985 BFGS: 278 15:36:19 -172.706550 0.0764 BFGS: 279 15:36:19 -172.707813 0.0541 BFGS: 280 15:36:19 -172.708735 0.0443 BFGS: 281 15:36:19 -172.709334 0.0442 BFGS: 282 15:36:19 -172.709654 0.0450 BFGS: 283 15:36:19 -172.709811 0.0461 BFGS: 284 15:36:19 -172.710141 0.0573 BFGS: 285 15:36:19 -172.710344 0.0685 BFGS: 286 15:36:19 -172.710665 0.0853 BFGS: 287 15:36:19 -172.710835 0.0817 BFGS: 288 15:36:19 -172.710969 0.0701 BFGS: 289 15:36:19 -172.711050 0.0627 BFGS: 290 15:36:19 -172.711158 0.0561 BFGS: 291 15:36:19 -172.711233 0.0588 BFGS: 292 15:36:20 -172.711276 0.0657 BFGS: 293 15:36:20 -172.711298 0.0738 BFGS: 294 15:36:20 -172.711313 0.0808 BFGS: 295 15:36:20 -172.711322 0.0855 BFGS: 296 15:36:20 -172.711328 0.0888 BFGS: 297 15:36:20 -172.711332 0.0896 BFGS: 298 15:36:20 -172.711335 0.0887 BFGS: 299 15:36:20 -172.711337 0.0874 BFGS: 300 15:36:20 -172.711338 0.0861 BFGS: 301 15:36:20 -172.711339 0.0856 BFGS: 302 15:36:20 -172.711339 0.0856 BFGS: 303 15:36:20 -172.711339 0.0858 BFGS: 304 15:36:20 -172.711339 0.0862 BFGS: 305 15:36:20 -172.711339 0.0863 BFGS: 306 15:36:20 -172.711339 0.0866 BFGS: 307 15:36:20 -172.711339 0.0866 BFGS: 308 15:36:20 -172.711339 0.0868 BFGS: 309 15:36:20 -172.711340 0.0870 BFGS: 310 15:36:20 -172.711340 0.0872 BFGS: 311 15:36:21 -172.711341 0.0875 BFGS: 312 15:36:21 -172.711343 0.0880 BFGS: 313 15:36:21 -172.711349 0.0886 BFGS: 314 15:36:21 -172.711364 0.0895 BFGS: 315 15:36:21 -172.711404 0.0909 BFGS: 316 15:36:21 -172.711508 0.0928 BFGS: 317 15:36:21 -172.711778 0.0953 BFGS: 318 15:36:21 -172.712466 0.0984 BFGS: 319 15:36:21 -172.714146 0.1260 BFGS: 320 15:36:21 -172.717836 0.1763 BFGS: 321 15:36:21 -172.724216 0.2020 BFGS: 322 15:36:21 -172.728462 0.1766 BFGS: 323 15:36:21 -172.731692 0.1314 BFGS: 324 15:36:21 -172.733863 0.0740 BFGS: 325 15:36:21 -172.734710 0.0080 BFGS: 326 15:36:21 -172.734720 0.0029 BFGS: 327 15:36:21 -172.734722 0.0007 BFGS: 328 15:36:21 -172.734722 0.0002 BFGS: 329 15:36:21 -172.734722 0.0000 BFGS: 330 15:36:21 -172.734722 0.0000 BFGS: 331 15:36:21 -172.734722 0.0000 BFGS: 332 15:36:22 -172.734722 0.0000 BFGS: 333 15:36:22 -172.734722 0.0000 BFGS: 334 15:36:22 -172.734722 0.0000 BFGS: 335 15:36:22 -172.734722 0.0000 BFGS: 336 15:36:22 -172.734722 0.0000 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