element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_85_4g_2g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7737', '0.37219396', '0.75070786', '0.43764345', '0.51086144', '0.074332732', '0.93011777', '0.86349506', '0.75414186', '0.56165728', '0.012539893', '0.88902892', '0.89081513', '0.51141361', '0.83350855', '0.51210992', '0.73140407', '0.82974159', '0.98709477', '0.28625944'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.50070786 0.68764345 0.51086144] [0.82433273 0.18011777 0.86349506] [0.50414186 0.81165728 0.01253989] [0.63902892 0.14081513 0.51141361] [0.58350855 0.76210992 0.73140407] [0.57974159 0.23709477 0.28625944]] spacegroup = 85 cell = [[11.7737, 0, 0], [0, 11.7737, 0], [0, 0, 4.3821]] ========================================= Step Time Energy fmax BFGS: 0 18:21:39 -264.964944 33.6346 BFGS: 1 18:21:39 -287.367196 18.5226 BFGS: 2 18:21:39 -309.126824 17.6417 BFGS: 3 18:21:39 -321.483395 16.7282 BFGS: 4 18:21:39 -333.423644 11.0046 BFGS: 5 18:21:39 -341.896037 9.4005 BFGS: 6 18:21:39 -347.116527 6.6023 BFGS: 7 18:21:39 -350.587893 3.4438 BFGS: 8 18:21:39 -352.594358 3.9019 BFGS: 9 18:21:39 -353.886782 4.4669 BFGS: 10 18:21:39 -354.943927 4.8410 BFGS: 11 18:21:39 -355.905698 5.1130 BFGS: 12 18:21:39 -356.823628 5.3374 BFGS: 13 18:21:39 -357.725406 5.5147 BFGS: 14 18:21:40 -358.618527 5.6629 BFGS: 15 18:21:40 -359.505033 5.8047 BFGS: 16 18:21:40 -360.384138 5.9674 BFGS: 17 18:21:40 -361.253180 6.1151 BFGS: 18 18:21:40 -362.109053 6.2501 BFGS: 19 18:21:40 -362.943101 6.3728 BFGS: 20 18:21:40 -363.755490 6.4871 BFGS: 21 18:21:40 -364.548034 6.5920 BFGS: 22 18:21:40 -365.322701 6.6881 BFGS: 23 18:21:40 -366.082391 6.7811 BFGS: 24 18:21:40 -366.831078 6.8703 BFGS: 25 18:21:40 -367.571783 6.9565 BFGS: 26 18:21:40 -368.305563 7.0382 BFGS: 27 18:21:40 -369.034820 7.1188 BFGS: 28 18:21:40 -369.761360 7.1989 BFGS: 29 18:21:40 -370.486807 7.2809 BFGS: 30 18:21:40 -371.211928 7.3616 BFGS: 31 18:21:40 -371.936976 7.4411 BFGS: 32 18:21:40 -372.661279 7.5200 BFGS: 33 18:21:40 -373.384105 7.5992 BFGS: 34 18:21:40 -374.104313 7.6774 BFGS: 35 18:21:40 -374.820005 7.7553 BFGS: 36 18:21:40 -375.528977 7.8328 BFGS: 37 18:21:40 -376.228669 7.9098 BFGS: 38 18:21:40 -376.916287 7.9859 BFGS: 39 18:21:40 -377.589628 8.0611 BFGS: 40 18:21:40 -378.246242 8.1362 BFGS: 41 18:21:40 -378.885369 8.2067 BFGS: 42 18:21:40 -379.508221 8.2737 BFGS: 43 18:21:40 -380.116229 8.3368 BFGS: 44 18:21:40 -380.709955 8.3963 BFGS: 45 18:21:40 -381.289686 8.4525 BFGS: 46 18:21:41 -381.868458 8.5065 BFGS: 47 18:21:41 -382.467999 8.5548 BFGS: 48 18:21:41 -383.101368 8.5993 BFGS: 49 18:21:41 -383.777798 8.6409 BFGS: 50 18:21:41 -384.502617 8.6809 BFGS: 51 18:21:41 -385.279059 8.7204 BFGS: 52 18:21:41 -386.109717 8.7611 BFGS: 53 18:21:41 -386.998143 8.8034 BFGS: 54 18:21:41 -387.946124 8.8488 BFGS: 55 18:21:41 -388.958177 8.8984 BFGS: 56 18:21:41 -390.032352 9.1601 BFGS: 57 18:21:41 -391.165831 9.4331 BFGS: 58 18:21:41 -392.368890 9.6965 BFGS: 59 18:21:41 -393.657738 9.9533 BFGS: 60 18:21:41 -395.053303 10.2046 BFGS: 61 18:21:41 -396.583341 10.4534 BFGS: 62 18:21:41 -398.267504 10.6986 BFGS: 63 18:21:41 -400.126524 10.9424 BFGS: 64 18:21:41 -402.179686 11.1869 BFGS: 65 18:21:41 -404.446770 11.4343 BFGS: 66 18:21:41 -406.935050 11.6868 BFGS: 67 18:21:41 -409.675372 11.9363 BFGS: 68 18:21:41 -412.680280 12.1805 BFGS: 69 18:21:41 -415.966169 12.4015 BFGS: 70 18:21:41 -419.553157 12.5592 BFGS: 71 18:21:41 -423.479206 12.5502 BFGS: 72 18:21:41 -427.681627 12.1189 BFGS: 73 18:21:41 -431.167956 11.9195 BFGS: 74 18:21:41 -434.572046 11.6872 BFGS: 75 18:21:41 -437.730652 11.4331 BFGS: 76 18:21:41 -440.387155 11.1559 BFGS: 77 18:21:42 -442.580906 10.8735 BFGS: 78 18:21:42 -444.507208 10.6111 BFGS: 79 18:21:42 -446.301321 10.3744 BFGS: 80 18:21:42 -448.027717 10.2147 BFGS: 81 18:21:42 -449.718911 10.1509 BFGS: 82 18:21:42 -451.365524 10.0993 BFGS: 83 18:21:42 -452.982862 10.0499 BFGS: 84 18:21:42 -454.580860 10.0058 BFGS: 85 18:21:42 -456.166890 9.9652 BFGS: 86 18:21:42 -457.748032 9.9258 BFGS: 87 18:21:42 -459.291149 9.7794 BFGS: 88 18:21:42 -460.979478 9.7792 BFGS: 89 18:21:42 -462.695429 9.7605 BFGS: 90 18:21:42 -464.406014 9.7906 BFGS: 91 18:21:42 -466.176832 9.8540 BFGS: 92 18:21:42 -468.000874 9.9269 BFGS: 93 18:21:42 -469.872522 10.0073 BFGS: 94 18:21:42 -471.787063 10.0905 BFGS: 95 18:21:42 -473.737899 10.1782 BFGS: 96 18:21:42 -475.721866 10.2675 BFGS: 97 18:21:42 -477.738886 10.3602 BFGS: 98 18:21:42 -479.790491 10.4561 BFGS: 99 18:21:42 -481.881403 10.5573 BFGS: 100 18:21:42 -484.014404 10.6586 BFGS: 101 18:21:42 -486.197482 10.7664 BFGS: 102 18:21:42 -488.434353 10.8778 BFGS: 103 18:21:42 -490.732949 10.9934 BFGS: 104 18:21:42 -493.100814 11.1135 BFGS: 105 18:21:42 -495.544790 11.2426 BFGS: 106 18:21:43 -498.070103 11.3692 BFGS: 107 18:21:43 -500.687697 11.5050 BFGS: 108 18:21:43 -503.400719 11.6448 BFGS: 109 18:21:43 -506.213632 11.7819 BFGS: 110 18:21:43 -509.133747 11.9333 BFGS: 111 18:21:43 -512.154201 12.0870 BFGS: 112 18:21:43 -515.270335 12.2314 BFGS: 113 18:21:43 -518.476681 12.3719 BFGS: 114 18:21:43 -521.726925 12.4929 BFGS: 115 18:21:43 -524.996469 12.5901 BFGS: 116 18:21:43 -528.112805 12.6111 BFGS: 117 18:21:43 -531.240844 12.6502 BFGS: 118 18:21:43 -533.939129 12.5392 BFGS: 119 18:21:43 -536.621812 12.4883 BFGS: 120 18:21:43 -539.000724 12.3556 BFGS: 121 18:21:43 -541.314046 12.2582 BFGS: 122 18:21:43 -543.501979 12.1377 BFGS: 123 18:21:43 -545.629367 12.0337 BFGS: 124 18:21:43 -547.644738 11.9303 BFGS: 125 18:21:43 -549.613257 11.8416 BFGS: 126 18:21:43 -551.526994 11.7544 BFGS: 127 18:21:43 -553.410109 11.6755 BFGS: 128 18:21:43 -555.261739 11.5953 BFGS: 129 18:21:43 -557.092982 11.5204 BFGS: 130 18:21:43 -558.902615 11.4472 BFGS: 131 18:21:43 -560.700929 11.3749 BFGS: 132 18:21:43 -562.483170 11.3012 BFGS: 133 18:21:44 -564.259023 11.2292 BFGS: 134 18:21:44 -566.023113 11.1549 BFGS: 135 18:21:44 -567.783950 11.0835 BFGS: 136 18:21:44 -569.536554 11.0067 BFGS: 137 18:21:44 -571.288801 10.9333 BFGS: 138 18:21:44 -573.034960 10.8529 BFGS: 139 18:21:44 -574.780644 10.7717 BFGS: 140 18:21:44 -576.519735 10.6888 BFGS: 141 18:21:44 -578.258838 10.6056 BFGS: 142 18:21:44 -579.993803 10.5161 BFGS: 143 18:21:44 -581.729724 10.4953 BFGS: 144 18:21:44 -583.459812 10.5495 BFGS: 145 18:21:44 -585.193478 10.6047 BFGS: 146 18:21:44 -586.920136 10.6587 BFGS: 147 18:21:44 -588.652739 10.7143 BFGS: 148 18:21:44 -590.378222 10.7676 BFGS: 149 18:21:44 -592.112471 10.8239 BFGS: 150 18:21:44 -593.838372 10.8812 BFGS: 151 18:21:44 -595.546614 10.9368 BFGS: 152 18:21:44 -597.248335 10.9931 BFGS: 153 18:21:44 -598.926954 11.0467 BFGS: 154 18:21:44 -600.593315 11.1005 BFGS: 155 18:21:44 -602.244903 11.1542 BFGS: 156 18:21:44 -603.881591 11.2069 BFGS: 157 18:21:44 -605.507747 11.2602 BFGS: 158 18:21:44 -607.124245 11.3130 BFGS: 159 18:21:45 -608.734956 11.3662 BFGS: 160 18:21:45 -610.340522 11.4194 BFGS: 161 18:21:45 -611.943734 11.4725 BFGS: 162 18:21:45 -613.545512 11.5256 BFGS: 163 18:21:45 -615.148701 11.5787 BFGS: 164 18:21:45 -616.751519 11.6307 BFGS: 165 18:21:45 -618.357750 11.6829 BFGS: 166 18:21:45 -619.964914 11.7434 BFGS: 167 18:21:45 -621.572704 11.7950 BFGS: 168 18:21:45 -623.182410 11.8459 BFGS: 169 18:21:45 -624.793563 11.8970 BFGS: 170 18:21:45 -626.407188 11.9478 BFGS: 171 18:21:45 -628.019615 11.9931 BFGS: 172 18:21:45 -629.635250 12.0462 BFGS: 173 18:21:45 -631.245948 12.0887 BFGS: 174 18:21:45 -632.859820 12.1281 BFGS: 175 18:21:45 -634.473348 12.1671 BFGS: 176 18:21:45 -636.089066 12.2046 BFGS: 177 18:21:45 -637.701003 12.2394 BFGS: 178 18:21:45 -639.317725 12.2662 BFGS: 179 18:21:45 -640.926935 12.2920 BFGS: 180 18:21:45 -642.545050 12.3124 BFGS: 181 18:21:45 -644.149687 12.3347 BFGS: 182 18:21:45 -645.764771 12.5895 BFGS: 183 18:21:45 -647.363759 12.9157 BFGS: 184 18:21:46 -648.971462 13.2197 BFGS: 185 18:21:46 -650.568309 13.5380 BFGS: 186 18:21:46 -652.167364 13.8360 BFGS: 187 18:21:46 -653.757721 14.1443 BFGS: 188 18:21:46 -655.346497 14.4384 BFGS: 189 18:21:46 -656.928447 14.7364 BFGS: 190 18:21:46 -658.507910 15.0244 BFGS: 191 18:21:46 -660.082317 15.3126 BFGS: 192 18:21:46 -661.654280 15.5984 BFGS: 193 18:21:46 -663.223442 15.8763 BFGS: 194 18:21:46 -664.791042 16.1488 BFGS: 195 18:21:46 -666.355793 16.4193 BFGS: 196 18:21:46 -667.921268 16.6841 BFGS: 197 18:21:46 -669.485957 16.9496 BFGS: 198 18:21:46 -671.052726 17.2119 BFGS: 199 18:21:46 -672.614680 17.4769 BFGS: 200 18:21:46 -674.178429 17.7367 BFGS: 201 18:21:46 -675.740263 18.0033 BFGS: 202 18:21:46 -677.303247 18.2609 BFGS: 203 18:21:46 -678.865785 18.5218 BFGS: 204 18:21:46 -680.428794 18.7794 BFGS: 205 18:21:46 -681.989473 19.0364 BFGS: 206 18:21:46 -683.551059 19.2927 BFGS: 207 18:21:47 -685.116740 19.5485 BFGS: 208 18:21:47 -686.680490 19.8024 BFGS: 209 18:21:47 -688.246574 20.0512 BFGS: 210 18:21:47 -689.811135 20.3024 BFGS: 211 18:21:47 -691.379255 20.5438 BFGS: 212 18:21:47 -692.947713 20.7940 BFGS: 213 18:21:47 -694.520025 21.0232 BFGS: 214 18:21:47 -696.087650 21.2718 BFGS: 215 18:21:47 -697.661760 21.4876 BFGS: 216 18:21:47 -699.234763 21.7337 BFGS: 217 18:21:47 -700.814033 21.9475 BFGS: 218 18:21:47 -702.392810 22.1817 BFGS: 219 18:21:47 -703.974796 22.3981 BFGS: 220 18:21:47 -705.560095 22.6145 BFGS: 221 18:21:47 -707.143626 22.8280 BFGS: 222 18:21:47 -708.733360 23.0312 BFGS: 223 18:21:47 -710.319092 23.2379 BFGS: 224 18:21:47 -711.912932 23.4419 BFGS: 225 18:21:47 -713.497312 23.6447 BFGS: 226 18:21:47 -715.089672 23.8443 BFGS: 227 18:21:47 -716.676864 24.0435 BFGS: 228 18:21:47 -718.267175 24.2444 BFGS: 229 18:21:48 -719.856254 24.4469 BFGS: 230 18:21:48 -721.451940 24.6640 BFGS: 231 18:21:48 -723.054668 24.8688 BFGS: 232 18:21:48 -724.633369 25.0829 BFGS: 233 18:21:48 -726.253181 25.2932 BFGS: 234 18:21:48 -727.886012 25.4814 BFGS: 235 18:21:48 -729.551374 25.6891 BFGS: 236 18:21:48 -731.205779 25.8060 BFGS: 237 18:21:48 -732.908745 26.0400 BFGS: 238 18:21:48 -734.567619 26.0302 BFGS: 239 18:21:48 -736.321634 26.4596 BFGS: 240 18:21:48 -738.303026 28.2373 BFGS: 241 18:21:48 -740.011927 28.1796 BFGS: 242 18:21:48 -741.699911 28.2328 BFGS: 243 18:21:48 -743.383440 28.2990 BFGS: 244 18:21:48 -745.051485 28.3666 BFGS: 245 18:21:48 -746.704065 28.4337 BFGS: 246 18:21:48 -748.339383 28.4898 BFGS: 247 18:21:48 -749.973655 28.5466 BFGS: 248 18:21:48 -751.614687 28.5833 BFGS: 249 18:21:48 -753.287267 28.6250 BFGS: 250 18:21:49 -754.990402 28.6630 BFGS: 251 18:21:49 -756.737477 28.7242 BFGS: 252 18:21:49 -758.513085 28.7903 BFGS: 253 18:21:49 -760.331217 28.8912 BFGS: 254 18:21:49 -762.163471 28.9923 BFGS: 255 18:21:49 -764.026675 29.1213 BFGS: 256 18:21:49 -765.887545 29.2529 BFGS: 257 18:21:49 -767.762971 29.3966 BFGS: 258 18:21:49 -769.635469 29.5453 BFGS: 259 18:21:49 -771.509092 29.6985 BFGS: 260 18:21:49 -773.376465 29.8575 BFGS: 261 18:21:49 -775.224329 29.9465 BFGS: 262 18:21:49 -777.057455 30.0590 BFGS: 263 18:21:49 -778.869784 30.1314 BFGS: 264 18:21:49 -780.656426 30.2057 BFGS: 265 18:21:49 -782.408081 30.2461 BFGS: 266 18:21:49 -784.116888 30.2719 BFGS: 267 18:21:49 -785.775612 30.2465 BFGS: 268 18:21:49 -787.383824 30.1871 BFGS: 269 18:21:50 -788.950522 30.0685 BFGS: 270 18:21:50 -790.484747 29.9153 BFGS: 271 18:21:50 -791.980812 29.7264 BFGS: 272 18:21:50 -793.430991 29.5099 BFGS: 273 18:21:50 -794.833683 29.2400 BFGS: 274 18:21:50 -796.190311 29.6513 BFGS: 275 18:21:50 -797.503780 30.7097 BFGS: 276 18:21:50 -798.758294 31.7146 BFGS: 277 18:21:50 -800.089672 32.8027 BFGS: 278 18:21:50 -801.414221 33.8758 BFGS: 279 18:21:50 -802.571353 34.4324 BFGS: 280 18:21:50 -803.741862 35.4499 BFGS: 281 18:21:50 -804.921911 36.6573 BFGS: 282 18:21:50 -806.110158 37.8676 BFGS: 283 18:21:50 -807.318175 39.0748 BFGS: 284 18:21:50 -808.559719 40.2668 BFGS: 285 18:21:50 -809.863225 41.4461 BFGS: 286 18:21:50 -811.254399 42.5832 BFGS: 287 18:21:50 -812.753259 43.6660 BFGS: 288 18:21:51 -814.392089 44.6764 BFGS: 289 18:21:51 -816.214937 45.5954 BFGS: 290 18:21:51 -818.261335 46.3929 BFGS: 291 18:21:51 -820.598961 47.0591 BFGS: 292 18:21:51 -823.289773 47.5385 BFGS: 293 18:21:51 -826.458690 47.8250 BFGS: 294 18:21:51 -830.195995 47.8159 BFGS: 295 18:21:51 -834.750953 47.5551 BFGS: 296 18:21:51 -840.213717 46.8762 BFGS: 297 18:21:51 -847.137390 45.8964 BFGS: 298 18:21:51 -855.327377 44.3476 BFGS: 299 18:21:51 -864.291435 42.8419 BFGS: 300 18:21:51 -875.230808 40.5900 BFGS: 301 18:21:51 -884.560569 37.8754 BFGS: 302 18:21:51 -893.995478 35.5073 BFGS: 303 18:21:51 -900.065486 33.1394 BFGS: 304 18:21:51 -905.054289 32.3480 BFGS: 305 18:21:51 -909.287141 32.4483 BFGS: 306 18:21:51 -913.179276 32.5882 BFGS: 307 18:21:52 -916.898597 32.7363 BFGS: 308 18:21:52 -920.531626 32.8873 BFGS: 309 18:21:52 -924.125816 33.0422 BFGS: 310 18:21:52 -927.700990 33.2080 BFGS: 311 18:21:52 -931.273050 33.3861 BFGS: 312 18:21:52 -934.851725 33.5783 BFGS: 313 18:21:52 -938.444170 33.7823 BFGS: 314 18:21:52 -942.054709 33.9942 BFGS: 315 18:21:52 -945.695706 34.2151 BFGS: 316 18:21:52 -949.373509 34.4402 BFGS: 317 18:21:52 -953.093581 34.6650 BFGS: 318 18:21:52 -956.863201 34.8873 BFGS: 319 18:21:52 -960.689655 35.1070 BFGS: 320 18:21:52 -964.579911 35.3183 BFGS: 321 18:21:52 -968.540680 35.5175 BFGS: 322 18:21:52 -972.578845 35.7040 BFGS: 323 18:21:52 -976.697819 35.8698 BFGS: 324 18:21:53 -980.905954 36.0193 BFGS: 325 18:21:53 -985.207803 36.1507 BFGS: 326 18:21:53 -989.610554 36.2544 BFGS: 327 18:21:53 -994.115297 36.3341 BFGS: 328 18:21:53 -998.724642 36.3859 BFGS: 329 18:21:53 -1003.448985 36.4140 BFGS: 330 18:21:53 -1008.287906 36.4092 BFGS: 331 18:21:53 -1013.245205 36.3731 BFGS: 332 18:21:53 -1018.340592 36.3040 BFGS: 333 18:21:53 -1023.594083 36.1941 BFGS: 334 18:21:53 -1029.028659 36.0364 BFGS: 335 18:21:53 -1034.691021 35.8120 BFGS: 336 18:21:53 -1040.650435 35.5088 BFGS: 337 18:21:53 -1046.991667 35.0968 BFGS: 338 18:21:53 -1053.874794 34.5278 BFGS: 339 18:21:53 -1061.576982 33.6890 BFGS: 340 18:21:53 -1070.174035 32.3841 BFGS: 341 18:21:54 -1076.853763 31.0172 BFGS: 342 18:21:54 -1082.260785 29.6514 BFGS: 343 18:21:54 -1087.037039 28.2559 BFGS: 344 18:21:54 -1091.480793 26.6856 BFGS: 345 18:21:54 -1095.653992 24.9427 BFGS: 346 18:21:54 -1098.786119 23.3683 BFGS: 347 18:21:54 -1101.279930 22.3261 BFGS: 348 18:21:54 -1103.417569 21.3290 BFGS: 349 18:21:54 -1105.366831 20.8346 BFGS: 350 18:21:54 -1107.165557 20.2425 BFGS: 351 18:21:54 -1108.907526 19.9203 BFGS: 352 18:21:54 -1110.595502 19.6460 BFGS: 353 18:21:54 -1112.269895 19.4639 BFGS: 354 18:21:54 -1113.940314 19.3291 BFGS: 355 18:21:54 -1115.620744 19.2379 BFGS: 356 18:21:54 -1117.317065 19.1742 BFGS: 357 18:21:54 -1119.042285 19.1301 BFGS: 358 18:21:55 -1120.825135 19.0976 BFGS: 359 18:21:55 -1122.754210 19.0777 BFGS: 360 18:21:55 -1124.748892 19.5360 BFGS: 361 18:21:55 -1126.855874 20.0313 BFGS: 362 18:21:55 -1128.978409 20.7576 BFGS: 363 18:21:55 -1131.085487 21.4677 BFGS: 364 18:21:55 -1133.182255 22.1661 BFGS: 365 18:21:55 -1135.264642 22.8423 BFGS: 366 18:21:55 -1137.322871 23.4829 BFGS: 367 18:21:55 -1139.346888 24.0753 BFGS: 368 18:21:55 -1141.329093 24.6109 BFGS: 369 18:21:55 -1143.264331 25.0845 BFGS: 370 18:21:55 -1145.151429 25.4987 BFGS: 371 18:21:55 -1146.984560 25.8470 BFGS: 372 18:21:55 -1148.767176 26.1316 BFGS: 373 18:21:55 -1150.501102 26.3710 BFGS: 374 18:21:56 -1152.189374 26.5558 BFGS: 375 18:21:56 -1153.831495 26.6927 BFGS: 376 18:21:56 -1155.433084 26.7865 BFGS: 377 18:21:56 -1156.993454 26.8460 BFGS: 378 18:21:56 -1158.518031 26.8686 BFGS: 379 18:21:56 -1160.005397 26.8661 BFGS: 380 18:21:56 -1161.463904 26.8297 BFGS: 381 18:21:56 -1162.888550 26.7838 BFGS: 382 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18:22:04 -1300.626291 17.5194 BFGS: 508 18:22:05 -1301.520282 17.0155 BFGS: 509 18:22:05 -1302.392037 16.4888 BFGS: 510 18:22:05 -1303.225481 15.9463 BFGS: 511 18:22:05 -1304.039377 15.3728 BFGS: 512 18:22:05 -1304.817779 14.7823 BFGS: 513 18:22:05 -1305.576708 14.1552 BFGS: 514 18:22:05 -1306.301359 13.5111 BFGS: 515 18:22:05 -1307.004648 12.8305 BFGS: 516 18:22:05 -1307.675610 12.1307 BFGS: 517 18:22:05 -1308.325100 11.3980 BFGS: 518 18:22:05 -1308.946189 10.6509 BFGS: 519 18:22:05 -1309.547519 10.1778 BFGS: 520 18:22:05 -1310.128085 9.9067 BFGS: 521 18:22:06 -1310.703220 9.5572 BFGS: 522 18:22:06 -1311.288507 9.0362 BFGS: 523 18:22:06 -1311.903766 8.2803 BFGS: 524 18:22:06 -1312.335384 8.2021 BFGS: 525 18:22:06 -1312.781937 8.1123 BFGS: 526 18:22:06 -1313.115305 8.0688 BFGS: 527 18:22:06 -1313.403655 8.0300 BFGS: 528 18:22:06 -1313.664625 8.0071 BFGS: 529 18:22:06 -1313.904146 7.9829 BFGS: 530 18:22:06 -1314.126066 7.9893 BFGS: 531 18:22:06 -1314.332581 8.1203 BFGS: 532 18:22:06 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0.8994 BFGS: 584 18:22:10 -1326.240280 0.9362 BFGS: 585 18:22:10 -1326.242193 1.0025 BFGS: 586 18:22:10 -1326.243899 1.0705 BFGS: 587 18:22:10 -1326.244897 1.1007 BFGS: 588 18:22:10 -1326.245377 1.0992 BFGS: 589 18:22:10 -1326.245766 1.0909 BFGS: 590 18:22:11 -1326.246400 1.0820 BFGS: 591 18:22:11 -1326.247706 1.0765 BFGS: 592 18:22:11 -1326.250647 1.0806 BFGS: 593 18:22:11 -1326.257275 1.1018 BFGS: 594 18:22:11 -1326.271281 1.1333 BFGS: 595 18:22:11 -1326.296100 1.1073 BFGS: 596 18:22:11 -1326.327237 0.8848 BFGS: 597 18:22:11 -1326.349122 0.5076 BFGS: 598 18:22:11 -1326.355831 0.3445 BFGS: 599 18:22:11 -1326.356975 0.2185 BFGS: 600 18:22:11 -1326.357240 0.1695 BFGS: 601 18:22:11 -1326.357326 0.1539 BFGS: 602 18:22:11 -1326.357358 0.1472 BFGS: 603 18:22:11 -1326.357375 0.1444 BFGS: 604 18:22:12 -1326.357388 0.1432 BFGS: 605 18:22:12 -1326.357401 0.1428 BFGS: 606 18:22:12 -1326.357422 0.1427 BFGS: 607 18:22:12 -1326.357468 0.1424 BFGS: 608 18:22:12 -1326.357580 0.1411 BFGS: 609 18:22:12 -1326.357856 0.1408 BFGS: 610 18:22:12 -1326.358477 0.1430 BFGS: 611 18:22:12 -1326.359616 0.1269 BFGS: 612 18:22:12 -1326.360973 0.1052 BFGS: 613 18:22:12 -1326.361725 0.0448 BFGS: 614 18:22:12 -1326.361869 0.0077 BFGS: 615 18:22:12 -1326.361879 0.0009 BFGS: 616 18:22:12 -1326.361879 0.0001 BFGS: 617 18:22:12 -1326.361879 0.0000 BFGS: 618 18:22:12 -1326.361879 0.0000 BFGS: 619 18:22:13 -1326.361879 0.0000 BFGS: 620 18:22:13 -1326.361879 0.0000 BFGS: 621 18:22:13 -1326.361879 0.0000 BFGS: 622 18:22:13 -1326.361879 0.0000 BFGS: 623 18:22:13 -1326.361879 0.0000 Minimization converged after 623 steps. Maximum force component: 1.0369503127544443e-08 eV/Angstrom Maximum stress component: 3.413819082587369e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.45412819 0.5810268 0.87001572] [0.54587181 0.4189732 0.87001572] [0.9189732 0.95412819 0.87001572] [0.0810268 0.04587181 0.87001572] [0.04587181 0.9189732 0.12998428] [0.95412819 0.0810268 0.12998428] [0.5810268 0.54587181 0.12998428] [0.4189732 0.45412819 0.12998428] [0.68644784 0.27522786 0.87054247] [0.31355216 0.72477214 0.87054247] [0.22477214 0.18644784 0.87054247] [0.77522786 0.81355216 0.87054247] [0.81355216 0.22477214 0.12945753] [0.18644784 0.77522786 0.12945753] [0.27522786 0.31355216 0.12945753] [0.72477214 0.68644784 0.12945753] [0.56378897 0.71717092 0.00685712] [0.43621103 0.28282908 0.00685712] [0.78282908 0.06378897 0.00685712] [0.21717092 0.93621103 0.00685712] [0.93621103 0.78282908 0.99314288] [0.06378897 0.21717092 0.99314288] [0.71717092 0.43621103 0.99314288] [0.28282908 0.56378897 0.99314288] [0.55987598 0.16674789 0.99477536] [0.44012402 0.83325211 0.99477536] [0.33325211 0.05987598 0.99477536] [0.66674789 0.94012402 0.99477536] [0.94012402 0.33325211 0.00522464] [0.05987598 0.66674789 0.00522464] [0.16674789 0.44012402 0.00522464] [0.83325211 0.55987598 0.00522464] [0.59425442 0.83915592 0.50274162] [0.40574558 0.16084408 0.50274162] [0.66084408 0.09425442 0.50274162] [0.33915592 0.90574558 0.50274162] [0.90574558 0.66084408 0.49725838] [0.09425442 0.33915592 0.49725838] [0.83915592 0.40574558 0.49725838] [0.16084408 0.59425442 0.49725838] [0.59079829 0.34140655 0.37466523] [0.40920171 0.65859345 0.37466523] [0.15859345 0.09079829 0.37466523] [0.84140655 0.90920171 0.37466523] [0.90920171 0.15859345 0.62533477] [0.09079829 0.84140655 0.62533477] [0.34140655 0.40920171 0.62533477] [0.65859345 0.59079829 0.62533477]] cellpar = Cell([[7.700061966525504, -1.802892673694114e-15, -3.715094452604777e-34], [1.802892673694156e-15, 7.700061966525624, -1.7726150851061772e-18], [-2.0310238045573625e-35, -6.446756712531279e-19, 2.9680600995890054]]) forces = [[ 4.22587499e-09 -3.00583231e-09 8.87714514e-09] [-4.22587499e-09 3.00583231e-09 8.87714514e-09] [ 3.00583231e-09 4.22587499e-09 8.87714514e-09] [-3.00583231e-09 -4.22587499e-09 8.87714514e-09] [-4.22587499e-09 3.00583231e-09 -8.87714514e-09] [ 4.22587499e-09 -3.00583231e-09 -8.87714514e-09] [-3.00583231e-09 -4.22587499e-09 -8.87714514e-09] [ 3.00583231e-09 4.22587499e-09 -8.87714514e-09] [-1.23186886e-09 3.29195703e-09 2.60839912e-09] [ 1.23186886e-09 -3.29195703e-09 2.60839912e-09] [-3.29195703e-09 -1.23186886e-09 2.60839912e-09] [ 3.29195703e-09 1.23186886e-09 2.60839912e-09] [ 1.23186886e-09 -3.29195703e-09 -2.60839912e-09] [-1.23186886e-09 3.29195703e-09 -2.60839912e-09] [ 3.29195703e-09 1.23186886e-09 -2.60839912e-09] [-3.29195703e-09 -1.23186886e-09 -2.60839912e-09] [ 5.53054344e-09 -6.91375223e-09 4.05362723e-09] [-5.53054344e-09 6.91375223e-09 4.05362723e-09] [ 6.91375223e-09 5.53054344e-09 4.05362723e-09] [-6.91375223e-09 -5.53054344e-09 4.05362723e-09] [-5.53054344e-09 6.91375223e-09 -4.05362723e-09] [ 5.53054344e-09 -6.91375223e-09 -4.05362723e-09] [-6.91375223e-09 -5.53054344e-09 -4.05362723e-09] [ 6.91375223e-09 5.53054344e-09 -4.05362723e-09] [ 7.40586002e-09 -2.91165394e-09 -8.02454245e-10] [-7.40586002e-09 2.91165394e-09 -8.02454245e-10] [ 2.91165394e-09 7.40586002e-09 -8.02454245e-10] [-2.91165394e-09 -7.40586002e-09 -8.02454245e-10] [-7.40586002e-09 2.91165394e-09 8.02454245e-10] [ 7.40586002e-09 -2.91165394e-09 8.02454245e-10] [-2.91165394e-09 -7.40586002e-09 8.02454245e-10] [ 2.91165394e-09 7.40586002e-09 8.02454245e-10] [-9.94556770e-10 6.45859937e-09 1.55405381e-10] [ 9.94556770e-10 -6.45859937e-09 1.55405381e-10] [-6.45859937e-09 -9.94556770e-10 1.55405381e-10] [ 6.45859937e-09 9.94556770e-10 1.55405381e-10] [ 9.94556770e-10 -6.45859937e-09 -1.55405381e-10] [-9.94556770e-10 6.45859937e-09 -1.55405381e-10] [ 6.45859937e-09 9.94556770e-10 -1.55405381e-10] [-6.45859937e-09 -9.94556770e-10 -1.55405381e-10] [ 3.32150107e-09 3.59674573e-09 -1.03695031e-08] [-3.32150107e-09 -3.59674573e-09 -1.03695031e-08] [-3.59674573e-09 3.32150107e-09 -1.03695031e-08] [ 3.59674573e-09 -3.32150107e-09 -1.03695031e-08] [-3.32150107e-09 -3.59674573e-09 1.03695031e-08] [ 3.32150107e-09 3.59674573e-09 1.03695031e-08] [ 3.59674573e-09 -3.32150107e-09 1.03695031e-08] [-3.59674573e-09 3.32150107e-09 1.03695031e-08]] stress = [ 3.41381908e-11 3.41381908e-11 -1.06556812e-11 4.56823012e-30 1.15878553e-46 3.40605737e-30] energy per atom = -27.63253914355363 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0