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_GW_GaoWeber_2002_SiC__SM_606253546840_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 -98.085201 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 -116.536217 12.9319 BFGS: 5 15:35:54 -122.554834 12.4585 BFGS: 6 15:35:55 -128.726692 11.3841 BFGS: 7 15:35:55 -134.886459 9.6290 BFGS: 8 15:35:55 -140.743454 8.4543 BFGS: 9 15:35:55 -146.013319 7.0442 BFGS: 10 15:35:56 -151.078001 5.6350 BFGS: 11 15:35:56 -155.088566 3.3570 BFGS: 12 15:35:56 -157.084067 3.3630 BFGS: 13 15:35:56 -157.697080 1.6130 BFGS: 14 15:35:56 -157.938123 1.6396 BFGS: 15 15:35:56 -158.078354 1.6561 BFGS: 16 15:35:56 -158.335851 1.6857 BFGS: 17 15:35:57 -158.573016 1.6768 BFGS: 18 15:35:57 -158.799666 1.6647 BFGS: 19 15:35:57 -159.017535 1.6476 BFGS: 20 15:35:57 -159.228804 1.6291 BFGS: 21 15:35:57 -159.434952 1.6092 BFGS: 22 15:35:57 -159.646981 1.5924 BFGS: 23 15:35:57 -159.920846 1.5513 BFGS: 24 15:35:58 -160.391498 1.5048 BFGS: 25 15:35:58 -161.439939 2.3347 BFGS: 26 15:35:58 -162.812449 1.7201 BFGS: 27 15:35:58 -163.091732 1.5276 BFGS: 28 15:35:58 -163.330456 1.3782 BFGS: 29 15:35:58 -163.498527 1.4445 BFGS: 30 15:35:58 -163.641893 1.4341 BFGS: 31 15:35:58 -163.776302 1.4199 BFGS: 32 15:35:58 -163.905784 1.4033 BFGS: 33 15:35:59 -164.032228 1.3776 BFGS: 34 15:35:59 -164.155022 1.3449 BFGS: 35 15:35:59 -164.276940 1.3260 BFGS: 36 15:35:59 -164.398279 1.3002 BFGS: 37 15:35:59 -164.519612 1.2787 BFGS: 38 15:35:59 -164.641128 1.2519 BFGS: 39 15:35:59 -164.762826 1.2267 BFGS: 40 15:36:00 -164.884730 1.1985 BFGS: 41 15:36:00 -165.006769 1.1709 BFGS: 42 15:36:00 -165.128923 1.1416 BFGS: 43 15:36:00 -165.251124 1.1415 BFGS: 44 15:36:00 -165.373338 1.1650 BFGS: 45 15:36:00 -165.495511 1.1868 BFGS: 46 15:36:01 -165.617608 1.2058 BFGS: 47 15:36:01 -165.739582 1.2231 BFGS: 48 15:36:01 -165.861400 1.2381 BFGS: 49 15:36:01 -165.983023 1.2516 BFGS: 50 15:36:01 -166.104420 1.2631 BFGS: 51 15:36:01 -166.225554 1.2732 BFGS: 52 15:36:02 -166.346398 1.2816 BFGS: 53 15:36:02 -166.466919 1.2886 BFGS: 54 15:36:02 -166.587090 1.2941 BFGS: 55 15:36:02 -166.706820 1.2689 BFGS: 56 15:36:02 -166.825382 1.2184 BFGS: 57 15:36:02 -166.942335 1.1830 BFGS: 58 15:36:03 -167.057685 1.1520 BFGS: 59 15:36:03 -167.171514 1.1249 BFGS: 60 15:36:03 -167.283798 1.0984 BFGS: 61 15:36:03 -167.393925 1.0727 BFGS: 62 15:36:04 -167.498888 1.0148 BFGS: 63 15:36:04 -167.599398 0.9372 BFGS: 64 15:36:04 -167.695388 0.8673 BFGS: 65 15:36:05 -167.787044 0.7939 BFGS: 66 15:36:05 -167.874371 0.7239 BFGS: 67 15:36:05 -167.957521 0.6542 BFGS: 68 15:36:05 -168.036492 0.5848 BFGS: 69 15:36:05 -168.111375 0.5166 BFGS: 70 15:36:06 -168.182214 0.4462 BFGS: 71 15:36:06 -168.249130 0.3946 BFGS: 72 15:36:06 -168.312308 0.3657 BFGS: 73 15:36:06 -168.372043 0.4454 BFGS: 74 15:36:06 -168.428871 0.5320 BFGS: 75 15:36:06 -168.483568 0.6154 BFGS: 76 15:36:06 -168.537597 0.7030 BFGS: 77 15:36:07 -168.593165 0.7818 BFGS: 78 15:36:07 -168.655000 0.8697 BFGS: 79 15:36:07 -168.722550 0.9173 BFGS: 80 15:36:07 -168.806385 0.9549 BFGS: 81 15:36:07 -168.915902 0.8704 BFGS: 82 15:36:07 -169.008929 0.7594 BFGS: 83 15:36:07 -169.080749 0.6606 BFGS: 84 15:36:07 -169.143858 0.5822 BFGS: 85 15:36:07 -169.202167 0.5230 BFGS: 86 15:36:07 -169.251362 0.4696 BFGS: 87 15:36:07 -169.293334 0.4307 BFGS: 88 15:36:07 -169.325717 0.3891 BFGS: 89 15:36:07 -169.351612 0.3618 BFGS: 90 15:36:07 -169.370791 0.3252 BFGS: 91 15:36:07 -169.387028 0.3064 BFGS: 92 15:36:07 -169.401221 0.2733 BFGS: 93 15:36:07 -169.416742 0.2595 BFGS: 94 15:36:07 -169.433761 0.2341 BFGS: 95 15:36:07 -169.453934 0.2222 BFGS: 96 15:36:07 -169.476556 0.2078 BFGS: 97 15:36:08 -169.502056 0.2109 BFGS: 98 15:36:08 -169.529222 0.2103 BFGS: 99 15:36:08 -169.557534 0.2003 BFGS: 100 15:36:08 -169.584798 0.1919 BFGS: 101 15:36:08 -169.608875 0.2256 BFGS: 102 15:36:08 -169.621795 0.2407 BFGS: 103 15:36:08 -169.641510 0.2416 BFGS: 104 15:36:08 -169.662198 0.1912 BFGS: 105 15:36:08 -169.680759 0.2236 BFGS: 106 15:36:08 -169.695967 0.1882 BFGS: 107 15:36:08 -169.706126 0.2083 BFGS: 108 15:36:08 -169.715279 0.2071 BFGS: 109 15:36:08 -169.724126 0.2158 BFGS: 110 15:36:08 -169.732901 0.2274 BFGS: 111 15:36:08 -169.741736 0.2368 BFGS: 112 15:36:09 -169.750685 0.2436 BFGS: 113 15:36:09 -169.759775 0.2483 BFGS: 114 15:36:09 -169.768993 0.2507 BFGS: 115 15:36:09 -169.778311 0.2510 BFGS: 116 15:36:09 -169.787680 0.2491 BFGS: 117 15:36:09 -169.797050 0.2449 BFGS: 118 15:36:09 -169.806392 0.2382 BFGS: 119 15:36:09 -169.815733 0.2290 BFGS: 120 15:36:09 -169.825227 0.2170 BFGS: 121 15:36:09 -169.835220 0.2376 BFGS: 122 15:36:09 -169.846263 0.2782 BFGS: 123 15:36:10 -169.858725 0.3108 BFGS: 124 15:36:10 -169.872339 0.3328 BFGS: 125 15:36:10 -169.887285 0.3462 BFGS: 126 15:36:10 -169.903467 0.3530 BFGS: 127 15:36:10 -169.920687 0.3552 BFGS: 128 15:36:10 -169.938742 0.3731 BFGS: 129 15:36:10 -169.957448 0.3946 BFGS: 130 15:36:10 -169.976502 0.4117 BFGS: 131 15:36:10 -169.995446 0.4247 BFGS: 132 15:36:10 -170.014211 0.4343 BFGS: 133 15:36:11 -170.032748 0.4410 BFGS: 134 15:36:11 -170.051019 0.4453 BFGS: 135 15:36:11 -170.068996 0.4474 BFGS: 136 15:36:11 -170.086653 0.4478 BFGS: 137 15:36:11 -170.103972 0.4467 BFGS: 138 15:36:11 -170.120936 0.4442 BFGS: 139 15:36:11 -170.137534 0.4407 BFGS: 140 15:36:11 -170.153754 0.4362 BFGS: 141 15:36:11 -170.169588 0.4309 BFGS: 142 15:36:11 -170.185030 0.4250 BFGS: 143 15:36:11 -170.200076 0.4184 BFGS: 144 15:36:11 -170.214722 0.4114 BFGS: 145 15:36:11 -170.228966 0.4040 BFGS: 146 15:36:12 -170.242808 0.3962 BFGS: 147 15:36:12 -170.256248 0.3881 BFGS: 148 15:36:12 -170.269285 0.3798 BFGS: 149 15:36:12 -170.281922 0.3713 BFGS: 150 15:36:12 -170.294160 0.3625 BFGS: 151 15:36:12 -170.306002 0.3537 BFGS: 152 15:36:12 -170.317449 0.3447 BFGS: 153 15:36:13 -170.328504 0.3355 BFGS: 154 15:36:13 -170.339172 0.3263 BFGS: 155 15:36:13 -170.349455 0.3170 BFGS: 156 15:36:14 -170.359357 0.3077 BFGS: 157 15:36:14 -170.368881 0.2983 BFGS: 158 15:36:14 -170.378032 0.2888 BFGS: 159 15:36:15 -170.386814 0.2793 BFGS: 160 15:36:15 -170.395232 0.2698 BFGS: 161 15:36:15 -170.403290 0.2603 BFGS: 162 15:36:15 -170.410993 0.2507 BFGS: 163 15:36:16 -170.418347 0.2412 BFGS: 164 15:36:16 -170.425356 0.2317 BFGS: 165 15:36:16 -170.432027 0.2221 BFGS: 166 15:36:16 -170.438366 0.2126 BFGS: 167 15:36:16 -170.444380 0.2032 BFGS: 168 15:36:16 -170.450075 0.1938 BFGS: 169 15:36:16 -170.455459 0.1844 BFGS: 170 15:36:16 -170.460540 0.1751 BFGS: 171 15:36:16 -170.465328 0.1660 BFGS: 172 15:36:16 -170.469830 0.1568 BFGS: 173 15:36:16 -170.474058 0.1480 BFGS: 174 15:36:16 -170.478021 0.1389 BFGS: 175 15:36:16 -170.481735 0.1308 BFGS: 176 15:36:16 -170.485208 0.1214 BFGS: 177 15:36:16 -170.488463 0.1152 BFGS: 178 15:36:17 -170.491498 0.1039 BFGS: 179 15:36:17 -170.494356 0.1031 BFGS: 180 15:36:17 -170.497005 0.0917 BFGS: 181 15:36:17 -170.499521 0.0909 BFGS: 182 15:36:17 -170.501876 0.0940 BFGS: 183 15:36:17 -170.504135 0.0925 BFGS: 184 15:36:17 -170.506311 0.0984 BFGS: 185 15:36:17 -170.508438 0.1002 BFGS: 186 15:36:17 -170.510540 0.1038 BFGS: 187 15:36:17 -170.512638 0.1062 BFGS: 188 15:36:17 -170.514758 0.1088 BFGS: 189 15:36:17 -170.516915 0.1112 BFGS: 190 15:36:17 -170.519132 0.1137 BFGS: 191 15:36:17 -170.521406 0.1227 BFGS: 192 15:36:17 -170.524009 0.1424 BFGS: 193 15:36:17 -170.527155 0.1710 BFGS: 194 15:36:17 -170.531297 0.2003 BFGS: 195 15:36:17 -170.536849 0.2467 BFGS: 196 15:36:17 -170.544882 0.2949 BFGS: 197 15:36:18 -170.556763 0.4034 BFGS: 198 15:36:18 -170.566867 0.6742 BFGS: 199 15:36:18 -170.594093 0.8339 BFGS: 200 15:36:18 -170.670281 0.8892 BFGS: 201 15:36:18 -170.809630 0.9581 BFGS: 202 15:36:18 -170.933124 0.6977 BFGS: 203 15:36:18 -171.005929 0.7421 BFGS: 204 15:36:18 -171.067696 0.2897 BFGS: 205 15:36:18 -171.107347 0.2567 BFGS: 206 15:36:18 -171.128627 0.2478 BFGS: 207 15:36:18 -171.134827 0.1927 BFGS: 208 15:36:18 -171.137084 0.1231 BFGS: 209 15:36:18 -171.139336 0.1222 BFGS: 210 15:36:18 -171.148998 0.1779 BFGS: 211 15:36:18 -171.158897 0.2909 BFGS: 212 15:36:19 -171.205106 0.3447 BFGS: 213 15:36:19 -171.437806 1.4365 BFGS: 214 15:36:19 -171.880838 1.9886 BFGS: 215 15:36:19 -172.097782 2.2990 BFGS: 216 15:36:19 -172.262866 0.6022 BFGS: 217 15:36:19 -172.316484 0.5476 BFGS: 218 15:36:19 -172.344664 0.3189 BFGS: 219 15:36:19 -172.355054 0.2477 BFGS: 220 15:36:19 -172.377601 0.2044 BFGS: 221 15:36:19 -172.392155 0.2089 BFGS: 222 15:36:20 -172.403861 0.1882 BFGS: 223 15:36:20 -172.412397 0.1849 BFGS: 224 15:36:20 -172.417163 0.2035 BFGS: 225 15:36:20 -172.420202 0.2002 BFGS: 226 15:36:20 -172.426190 0.1715 BFGS: 227 15:36:20 -172.434190 0.1716 BFGS: 228 15:36:21 -172.441951 0.2064 BFGS: 229 15:36:21 -172.449429 0.2198 BFGS: 230 15:36:21 -172.456444 0.2193 BFGS: 231 15:36:21 -172.463012 0.2101 BFGS: 232 15:36:21 -172.469244 0.1955 BFGS: 233 15:36:22 -172.475243 0.1778 BFGS: 234 15:36:22 -172.481082 0.1583 BFGS: 235 15:36:22 -172.486800 0.1520 BFGS: 236 15:36:22 -172.492416 0.1833 BFGS: 237 15:36:22 -172.497936 0.2126 BFGS: 238 15:36:22 -172.503363 0.2396 BFGS: 239 15:36:22 -172.508694 0.2640 BFGS: 240 15:36:22 -172.513930 0.2859 BFGS: 241 15:36:22 -172.519072 0.3050 BFGS: 242 15:36:22 -172.524124 0.3212 BFGS: 243 15:36:22 -172.529090 0.3346 BFGS: 244 15:36:22 -172.533979 0.3451 BFGS: 245 15:36:22 -172.538798 0.3528 BFGS: 246 15:36:23 -172.543556 0.3576 BFGS: 247 15:36:23 -172.548263 0.3597 BFGS: 248 15:36:23 -172.552928 0.3592 BFGS: 249 15:36:23 -172.557560 0.3561 BFGS: 250 15:36:23 -172.562166 0.3507 BFGS: 251 15:36:23 -172.566755 0.3430 BFGS: 252 15:36:23 -172.571333 0.3333 BFGS: 253 15:36:23 -172.575906 0.3217 BFGS: 254 15:36:23 -172.580481 0.3083 BFGS: 255 15:36:23 -172.585062 0.2934 BFGS: 256 15:36:23 -172.589655 0.2771 BFGS: 257 15:36:23 -172.594262 0.2596 BFGS: 258 15:36:23 -172.598886 0.2412 BFGS: 259 15:36:23 -172.603531 0.2219 BFGS: 260 15:36:23 -172.608198 0.2064 BFGS: 261 15:36:24 -172.612887 0.2014 BFGS: 262 15:36:24 -172.617599 0.1992 BFGS: 263 15:36:24 -172.622331 0.2109 BFGS: 264 15:36:24 -172.627082 0.2214 BFGS: 265 15:36:24 -172.631849 0.2307 BFGS: 266 15:36:24 -172.636626 0.2386 BFGS: 267 15:36:24 -172.641408 0.2453 BFGS: 268 15:36:24 -172.646186 0.2504 BFGS: 269 15:36:24 -172.650952 0.2540 BFGS: 270 15:36:24 -172.655695 0.2560 BFGS: 271 15:36:24 -172.660402 0.2563 BFGS: 272 15:36:24 -172.665058 0.2548 BFGS: 273 15:36:24 -172.669647 0.2514 BFGS: 274 15:36:24 -172.674150 0.2460 BFGS: 275 15:36:24 -172.678544 0.2384 BFGS: 276 15:36:24 -172.682804 0.2284 BFGS: 277 15:36:24 -172.686901 0.2159 BFGS: 278 15:36:24 -172.690801 0.2004 BFGS: 279 15:36:24 -172.694463 0.1814 BFGS: 280 15:36:24 -172.697836 0.1579 BFGS: 281 15:36:24 -172.700856 0.1280 BFGS: 282 15:36:24 -172.703424 0.1042 BFGS: 283 15:36:24 -172.704893 0.0875 BFGS: 284 15:36:24 -172.706019 0.0675 BFGS: 285 15:36:24 -172.707432 0.0521 BFGS: 286 15:36:24 -172.708269 0.0467 BFGS: 287 15:36:24 -172.708780 0.0479 BFGS: 288 15:36:24 -172.708964 0.0476 BFGS: 289 15:36:24 -172.709231 0.0563 BFGS: 290 15:36:24 -172.709384 0.0648 BFGS: 291 15:36:24 -172.709572 0.0759 BFGS: 292 15:36:24 -172.709668 0.0728 BFGS: 293 15:36:24 -172.709721 0.0683 BFGS: 294 15:36:24 -172.709740 0.0665 BFGS: 295 15:36:24 -172.709760 0.0652 BFGS: 296 15:36:25 -172.709768 0.0651 BFGS: 297 15:36:25 -172.709780 0.0648 BFGS: 298 15:36:25 -172.709786 0.0641 BFGS: 299 15:36:25 -172.709792 0.0631 BFGS: 300 15:36:25 -172.709801 0.0620 BFGS: 301 15:36:25 -172.709821 0.0605 BFGS: 302 15:36:25 -172.709868 0.0585 BFGS: 303 15:36:25 -172.709986 0.0564 BFGS: 304 15:36:25 -172.710282 0.0555 BFGS: 305 15:36:25 -172.711012 0.0796 BFGS: 306 15:36:25 -172.712723 0.1150 BFGS: 307 15:36:25 -172.716304 0.1518 BFGS: 308 15:36:25 -172.722226 0.1599 BFGS: 309 15:36:25 -172.728783 0.1071 BFGS: 310 15:36:25 -172.732830 0.0460 BFGS: 311 15:36:25 -172.734141 0.0240 BFGS: 312 15:36:25 -172.734552 0.0250 BFGS: 313 15:36:25 -172.734696 0.0136 BFGS: 314 15:36:25 -172.734725 0.0033 BFGS: 315 15:36:26 -172.734727 0.0004 BFGS: 316 15:36:26 -172.734727 0.0002 BFGS: 317 15:36:26 -172.734727 0.0001 BFGS: 318 15:36:26 -172.734727 0.0000 BFGS: 319 15:36:26 -172.734727 0.0000 BFGS: 320 15:36:26 -172.734727 0.0000 BFGS: 321 15:36:26 -172.734727 0.0000 BFGS: 322 15:36:26 -172.734727 0.0000 BFGS: 323 15:36:26 -172.734727 0.0000 BFGS: 324 15:36:27 -172.734727 0.0000 BFGS: 325 15:36:27 -172.734727 0.0000 Minimization converged after 325 steps. Maximum force component: 6.907245283417284e-09 eV/Angstrom Maximum stress component: 2.7338728519685233e-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 0.98680159 0.31801527] [0.01319841 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] [0.01319841 0.33677193 0.31801527] [0.3235735 0.98680159 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] [0.73315503 0.674716 0.81612791] [0.94156097 0.26684497 0.81612791] [0.325284 0.05843903 0.81612791] [0.325284 0.26684497 0.81612791] [0.73315503 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([[10.655925339721463, -4.603421101605118e-19, 1.1945996673005407e-36], [-5.327962669860732, 9.22830204502907, 6.6129281803532e-36], [1.3849469003403498e-35, 2.0907082638136126e-35, 16.01315619869586]]) forces = [[-3.36241716e-29 3.88258491e-29 7.46926791e-10] [ 3.36241716e-29 -9.76654471e-46 -7.46926791e-10] [ 2.80201430e-30 4.85323114e-30 -5.60677088e-10] [-1.12080572e-29 1.94129245e-29 5.60677088e-10] [ 5.98184989e-09 -3.45362264e-09 -4.82994237e-10] [-8.72755981e-25 6.90724528e-09 -4.82994237e-10] [-5.98184989e-09 -3.45362264e-09 -4.82994237e-10] [-5.98184989e-09 3.45362264e-09 4.82994237e-10] [ 5.98184989e-09 3.45362264e-09 4.82994237e-10] [ 4.55753687e-26 -6.90724528e-09 4.82994237e-10] [-5.42150850e-10 3.13010939e-10 6.59455231e-10] [-1.01311310e-26 -6.26021878e-10 6.59455231e-10] [ 5.42150850e-10 3.13010939e-10 6.59455231e-10] [ 5.42150850e-10 -3.13010939e-10 -6.59455231e-10] [-5.42150850e-10 -3.13010939e-10 -6.59455231e-10] [-9.32664456e-26 6.26021878e-10 -6.59455231e-10] [-2.02595968e-09 1.16968837e-09 1.27932827e-09] [-3.04254739e-25 -2.33937674e-09 1.27932827e-09] [ 2.02595968e-09 1.16968837e-09 1.27932827e-09] [ 2.02595968e-09 -1.16968837e-09 -1.27932827e-09] [-2.02595968e-09 -1.16968837e-09 -1.27932827e-09] [ 3.04254739e-25 2.33937674e-09 -1.27932827e-09] [ 3.23038053e-10 1.52092990e-09 1.08477423e-09] [-1.47868295e-09 -4.80705788e-10 1.08477423e-09] [ 1.15564490e-09 -1.04022411e-09 1.08477423e-09] [ 1.15564490e-09 1.04022411e-09 -1.08477423e-09] [ 3.23038053e-10 -1.52092990e-09 -1.08477423e-09] [-1.47868295e-09 4.80705788e-10 -1.08477423e-09] [-3.23038053e-10 -1.52092990e-09 -1.08477423e-09] [ 1.47868295e-09 4.80705788e-10 -1.08477423e-09] [-1.15564490e-09 1.04022411e-09 -1.08477423e-09] [-1.15564490e-09 -1.04022411e-09 1.08477423e-09] [-3.23038053e-10 1.52092990e-09 1.08477423e-09] [ 1.47868295e-09 -4.80705788e-10 1.08477423e-09] [-3.56190125e-10 -1.40430499e-10 -2.29880813e-09] [ 2.99711442e-10 -2.38254448e-10 -2.29880813e-09] [ 5.64786832e-11 3.78684946e-10 -2.29880813e-09] [ 5.64786832e-11 -3.78684946e-10 2.29880813e-09] [-3.56190125e-10 1.40430499e-10 2.29880813e-09] [ 2.99711442e-10 2.38254448e-10 2.29880813e-09] [ 3.56190125e-10 1.40430499e-10 2.29880813e-09] [-2.99711442e-10 2.38254448e-10 2.29880813e-09] [-5.64786832e-11 -3.78684946e-10 2.29880813e-09] [-5.64786832e-11 3.78684946e-10 -2.29880813e-09] [ 3.56190125e-10 -1.40430499e-10 -2.29880813e-09] [-2.99711442e-10 -2.38254448e-10 -2.29880813e-09] [ 4.98385926e-09 -6.30191807e-10 3.74976124e-10] [-1.94616752e-09 4.63124463e-09 3.74976124e-10] [-3.03769174e-09 -4.00105282e-09 3.74976124e-10] [-3.03769174e-09 4.00105282e-09 -3.74976124e-10] [ 4.98385926e-09 6.30191807e-10 -3.74976124e-10] [-1.94616752e-09 -4.63124463e-09 -3.74976124e-10] [-4.98385926e-09 6.30191807e-10 -3.74976124e-10] [ 1.94616752e-09 -4.63124463e-09 -3.74976124e-10] [ 3.03769174e-09 4.00105282e-09 -3.74976124e-10] [ 3.03769174e-09 -4.00105282e-09 3.74976124e-10] [-4.98385926e-09 -6.30191807e-10 3.74976124e-10] [ 1.94616752e-09 4.63124463e-09 3.74976124e-10]] stress = [-2.80360209e-12 -2.80360209e-12 2.73387285e-11 -5.69416984e-32 -9.86259147e-32 -1.24247710e-27] energy per atom = -2.9781849511317904 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0