element(s): ['Al', 'O', 'Si'] AFLOW prototype label: A2B5C_aP32_2_4i_10i_2i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['7.2048', '1.1012381', '0.78228403', '89.9014', '101.1334', '106.0078', '0.32505552', '0.70403773', '0.45810863', '0.29733245', '0.69883411', '0.95040994', '0.099870306', '0.38625813', '0.64024665', '0.11214089', '0.91748239', '0.16513876', '0.10992186', '0.14649812', '0.12842432', '0.12337149', '0.68615518', '0.18170083', '0.27403775', '0.4547427', '0.95517716', '0.28261726', '0.93485357', '0.93472728', '0.10889145', '0.15284386', '0.66770504', '0.122455', '0.62995559', '0.63900458', '0.28136992', '0.4446318', '0.42785167', '0.2905605', '0.94687155', '0.46637646', '0.50119407', '0.27617172', '0.2446185', '0.50189622', '0.23025', '0.75590714', '0.29607757', '0.06502395', '0.70682201', '0.29084122', '0.3314888', '0.18901533'] Parameter values for parameter set 1: ['8.6134', '0.61789769', '0.95395546', '83.0537', '66.2483', '81.2349', '0.060135303', '0.20911876', '0.8908643', '0.76886766', '0.75507326', '0.83693904', '0.78748807', '0.27850395', '0.72157209', '0.86688823', '0.10342751', '0.35869003', '0.54416333', '0.61862614', '0.37035855', '0.66212992', '0.59050911', '0.74602759', '0.73796554', '0.80711084', '0.066745073', '0.78342187', '0.80853395', '0.39247129', '0.5386502', '0.13194448', '0.34218551', '0.60435', '0.088126834', '0.83465107', '0.92271581', '0.14047521', '0.12504347', '0.77660486', '0.34767252', '0.49914535', '0.096737125', '0.57666439', '0.17068729', '0.088923651', '0.03525052', '0.32400182', '0.62175615', '0.62928064', '0.5480066', '0.44963496', '0.11445748', '0.76208657'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.32505552 0.70403773 0.45810863] [0.29733245 0.69883411 0.95040994] [0.09987031 0.38625813 0.64024665] [0.11214089 0.91748239 0.16513876] [0.10992186 0.14649812 0.12842432] [0.12337149 0.68615518 0.18170083] [0.27403775 0.4547427 0.95517716] [0.28261726 0.93485357 0.93472728] [0.10889145 0.15284386 0.66770504] [0.122455 0.62995559 0.63900458] [0.28136992 0.4446318 0.42785167] [0.2905605 0.94687155 0.46637646] [0.50119407 0.27617172 0.2446185 ] [0.50189622 0.23025 0.75590714] [0.29607757 0.06502395 0.70682201] [0.29084122 0.3314888 0.18901533]] spacegroup = 2 cell = [[7.2048, 0, 0], [-2.1880001736638, 7.6265447536907, 0], [-1.0883162252511, -0.30213943083576, 5.5218683430692]] ========================================= Step Time Energy fmax BFGS: 0 09:54:07 -491.655968 2.086833 BFGS: 1 09:54:07 -492.184608 1.083562 BFGS: 2 09:54:07 -492.339243 0.685539 BFGS: 3 09:54:07 -492.470651 0.655140 BFGS: 4 09:54:07 -492.576413 0.468008 BFGS: 5 09:54:07 -492.611698 0.328418 BFGS: 6 09:54:07 -492.632101 0.214476 BFGS: 7 09:54:07 -492.648408 0.208572 BFGS: 8 09:54:07 -492.659097 0.198233 BFGS: 9 09:54:07 -492.669309 0.182188 BFGS: 10 09:54:07 -492.681042 0.162080 BFGS: 11 09:54:07 -492.691961 0.144198 BFGS: 12 09:54:07 -492.699347 0.136391 BFGS: 13 09:54:07 -492.705875 0.115616 BFGS: 14 09:54:07 -492.712833 0.145953 BFGS: 15 09:54:07 -492.720534 0.145077 BFGS: 16 09:54:07 -492.727543 0.110524 BFGS: 17 09:54:07 -492.733027 0.099974 BFGS: 18 09:54:07 -492.737839 0.102142 BFGS: 19 09:54:07 -492.741553 0.104506 BFGS: 20 09:54:07 -492.745571 0.095175 BFGS: 21 09:54:07 -492.749829 0.096858 BFGS: 22 09:54:07 -492.753969 0.110071 BFGS: 23 09:54:07 -492.758745 0.102587 BFGS: 24 09:54:07 -492.762246 0.114870 BFGS: 25 09:54:07 -492.766678 0.126394 BFGS: 26 09:54:07 -492.770078 0.138283 BFGS: 27 09:54:07 -492.774147 0.151925 BFGS: 28 09:54:07 -492.778269 0.168690 BFGS: 29 09:54:07 -492.787549 0.254773 BFGS: 30 09:54:07 -492.798499 0.311666 BFGS: 31 09:54:07 -492.807730 0.347555 BFGS: 32 09:54:07 -492.821267 0.396140 BFGS: 33 09:54:07 -492.834142 0.439041 BFGS: 34 09:54:07 -492.851127 0.476141 BFGS: 35 09:54:07 -492.868983 0.507267 BFGS: 36 09:54:07 -492.886856 0.533345 BFGS: 37 09:54:07 -492.906145 0.554071 BFGS: 38 09:54:07 -492.926235 0.570592 BFGS: 39 09:54:07 -492.947015 0.581777 BFGS: 40 09:54:07 -492.970398 0.590140 BFGS: 41 09:54:07 -492.994761 0.613620 BFGS: 42 09:54:07 -493.019388 0.640260 BFGS: 43 09:54:07 -493.044636 0.664622 BFGS: 44 09:54:07 -493.070874 0.685557 BFGS: 45 09:54:07 -493.097312 0.704896 BFGS: 46 09:54:07 -493.123987 0.720755 BFGS: 47 09:54:07 -493.152559 0.735805 BFGS: 48 09:54:07 -493.179949 0.746905 BFGS: 49 09:54:07 -493.207486 0.758421 BFGS: 50 09:54:07 -493.234790 0.765396 BFGS: 51 09:54:07 -493.263673 0.773383 BFGS: 52 09:54:07 -493.291604 0.776885 BFGS: 53 09:54:07 -493.320504 0.781218 BFGS: 54 09:54:07 -493.348769 0.781672 BFGS: 55 09:54:07 -493.378039 0.782344 BFGS: 56 09:54:07 -493.407051 0.779959 BFGS: 57 09:54:07 -493.437348 0.777247 BFGS: 58 09:54:07 -493.467205 0.771805 BFGS: 59 09:54:07 -493.497805 0.765775 BFGS: 60 09:54:07 -493.528479 0.757348 BFGS: 61 09:54:07 -493.557491 0.747967 BFGS: 62 09:54:07 -493.587966 0.736515 BFGS: 63 09:54:07 -493.617954 0.723756 BFGS: 64 09:54:07 -493.648082 0.709445 BFGS: 65 09:54:07 -493.677482 0.693131 BFGS: 66 09:54:07 -493.707983 0.675803 BFGS: 67 09:54:07 -493.737571 0.655648 BFGS: 68 09:54:07 -493.768584 0.635084 BFGS: 69 09:54:07 -493.798551 0.610795 BFGS: 70 09:54:07 -493.829456 0.586566 BFGS: 71 09:54:07 -493.859348 0.557857 BFGS: 72 09:54:07 -493.890378 0.529780 BFGS: 73 09:54:07 -493.920965 0.496199 BFGS: 74 09:54:07 -493.951391 0.463423 BFGS: 75 09:54:07 -493.981738 0.424294 BFGS: 76 09:54:07 -494.010115 0.387143 BFGS: 77 09:54:07 -494.040863 0.387067 BFGS: 78 09:54:07 -494.070975 0.382860 BFGS: 79 09:54:07 -494.100598 0.386894 BFGS: 80 09:54:07 -494.130982 0.375105 BFGS: 81 09:54:07 -494.157933 0.373621 BFGS: 82 09:54:07 -494.188582 0.382415 BFGS: 83 09:54:07 -494.219985 0.376169 BFGS: 84 09:54:07 -494.255806 0.347031 BFGS: 85 09:54:07 -494.283052 0.371568 BFGS: 86 09:54:07 -494.319996 0.352661 BFGS: 87 09:54:07 -494.344516 0.317160 BFGS: 88 09:54:07 -494.367748 0.270133 BFGS: 89 09:54:07 -494.386436 0.271741 BFGS: 90 09:54:07 -494.405274 0.242062 BFGS: 91 09:54:07 -494.426488 0.279076 BFGS: 92 09:54:07 -494.441672 0.325300 BFGS: 93 09:54:07 -494.455852 0.309078 BFGS: 94 09:54:07 -494.469850 0.258525 BFGS: 95 09:54:07 -494.486684 0.223505 BFGS: 96 09:54:07 -494.503515 0.222241 BFGS: 97 09:54:07 -494.519978 0.234603 BFGS: 98 09:54:07 -494.536650 0.249125 BFGS: 99 09:54:07 -494.553132 0.255580 BFGS: 100 09:54:07 -494.569302 0.256286 BFGS: 101 09:54:07 -494.584786 0.252075 BFGS: 102 09:54:07 -494.597400 0.266705 BFGS: 103 09:54:07 -494.612172 0.280363 BFGS: 104 09:54:07 -494.626210 0.288735 BFGS: 105 09:54:07 -494.641110 0.292409 BFGS: 106 09:54:07 -494.655463 0.292339 BFGS: 107 09:54:07 -494.669241 0.289057 BFGS: 108 09:54:07 -494.683893 0.283372 BFGS: 109 09:54:07 -494.697387 0.275635 BFGS: 110 09:54:07 -494.713824 0.266448 BFGS: 111 09:54:07 -494.728648 0.277978 BFGS: 112 09:54:07 -494.744150 0.292914 BFGS: 113 09:54:07 -494.759873 0.306807 BFGS: 114 09:54:07 -494.776033 0.319796 BFGS: 115 09:54:07 -494.790551 0.331835 BFGS: 116 09:54:07 -494.805984 0.342737 BFGS: 117 09:54:07 -494.821409 0.352761 BFGS: 118 09:54:07 -494.839128 0.361858 BFGS: 119 09:54:07 -494.855362 0.369707 BFGS: 120 09:54:07 -494.872546 0.376581 BFGS: 121 09:54:07 -494.889859 0.382388 BFGS: 122 09:54:07 -494.905964 0.386970 BFGS: 123 09:54:08 -494.923415 0.390225 BFGS: 124 09:54:08 -494.941253 0.391928 BFGS: 125 09:54:08 -494.959497 0.391892 BFGS: 126 09:54:08 -494.977539 0.389860 BFGS: 127 09:54:08 -494.995244 0.385553 BFGS: 128 09:54:08 -495.014702 0.384581 BFGS: 129 09:54:08 -495.034680 0.392307 BFGS: 130 09:54:08 -495.054394 0.399528 BFGS: 131 09:54:08 -495.070890 0.406378 BFGS: 132 09:54:08 -495.092551 0.412046 BFGS: 133 09:54:08 -495.115186 0.416591 BFGS: 134 09:54:08 -495.138145 0.420363 BFGS: 135 09:54:08 -495.161439 0.421336 BFGS: 136 09:54:08 -495.185761 0.423498 BFGS: 137 09:54:08 -495.210326 0.414561 BFGS: 138 09:54:08 -495.233690 0.417961 BFGS: 139 09:54:08 -495.260561 0.409731 BFGS: 140 09:54:08 -495.287700 0.466185 BFGS: 141 09:54:08 -495.317647 0.465839 BFGS: 142 09:54:08 -495.347822 0.446846 BFGS: 143 09:54:08 -495.379616 0.387167 BFGS: 144 09:54:08 -495.408825 0.374494 BFGS: 145 09:54:08 -495.437036 0.372793 BFGS: 146 09:54:08 -495.462220 0.359118 BFGS: 147 09:54:08 -495.486513 0.337032 BFGS: 148 09:54:08 -495.507942 0.336165 BFGS: 149 09:54:08 -495.528564 0.336096 BFGS: 150 09:54:08 -495.548521 0.334251 BFGS: 151 09:54:08 -495.567590 0.330544 BFGS: 152 09:54:08 -495.585418 0.325565 BFGS: 153 09:54:08 -495.603099 0.319685 BFGS: 154 09:54:08 -495.621141 0.345529 BFGS: 155 09:54:08 -495.640165 0.372203 BFGS: 156 09:54:08 -495.658972 0.391357 BFGS: 157 09:54:08 -495.677493 0.403953 BFGS: 158 09:54:08 -495.695496 0.410509 BFGS: 159 09:54:08 -495.713620 0.411947 BFGS: 160 09:54:08 -495.731971 0.408556 BFGS: 161 09:54:08 -495.748631 0.401193 BFGS: 162 09:54:08 -495.766282 0.390215 BFGS: 163 09:54:08 -495.783327 0.375797 BFGS: 164 09:54:08 -495.800182 0.358860 BFGS: 165 09:54:08 -495.818379 0.339076 BFGS: 166 09:54:08 -495.835345 0.317180 BFGS: 167 09:54:08 -495.851403 0.292859 BFGS: 168 09:54:08 -495.867242 0.267117 BFGS: 169 09:54:08 -495.882250 0.262106 BFGS: 170 09:54:08 -495.897283 0.272033 BFGS: 171 09:54:08 -495.911755 0.280736 BFGS: 172 09:54:08 -495.926606 0.288395 BFGS: 173 09:54:08 -495.941877 0.294711 BFGS: 174 09:54:08 -495.957350 0.299890 BFGS: 175 09:54:08 -495.972402 0.303658 BFGS: 176 09:54:08 -495.986825 0.306194 BFGS: 177 09:54:08 -496.001879 0.307340 BFGS: 178 09:54:08 -496.016130 0.307417 BFGS: 179 09:54:08 -496.031954 0.306078 BFGS: 180 09:54:08 -496.046810 0.303926 BFGS: 181 09:54:08 -496.062417 0.300101 BFGS: 182 09:54:08 -496.076895 0.295989 BFGS: 183 09:54:08 -496.092147 0.289903 BFGS: 184 09:54:08 -496.107223 0.284391 BFGS: 185 09:54:08 -496.122349 0.276470 BFGS: 186 09:54:08 -496.135803 0.269644 BFGS: 187 09:54:08 -496.150282 0.260510 BFGS: 188 09:54:08 -496.164559 0.252629 BFGS: 189 09:54:08 -496.177899 0.242907 BFGS: 190 09:54:08 -496.190531 0.234178 BFGS: 191 09:54:08 -496.203545 0.224170 BFGS: 192 09:54:08 -496.215820 0.214961 BFGS: 193 09:54:08 -496.228308 0.204969 BFGS: 194 09:54:08 -496.239715 0.195727 BFGS: 195 09:54:08 -496.250042 0.186005 BFGS: 196 09:54:08 -496.259828 0.177255 BFGS: 197 09:54:08 -496.269447 0.168226 BFGS: 198 09:54:08 -496.278510 0.160509 BFGS: 199 09:54:08 -496.290165 0.157478 BFGS: 200 09:54:08 -496.301279 0.152437 BFGS: 201 09:54:08 -496.313906 0.163632 BFGS: 202 09:54:08 -496.329865 0.190649 BFGS: 203 09:54:08 -496.345569 0.170865 BFGS: 204 09:54:08 -496.359542 0.183664 BFGS: 205 09:54:08 -496.369692 0.181348 BFGS: 206 09:54:08 -496.377091 0.182918 BFGS: 207 09:54:08 -496.383790 0.178723 BFGS: 208 09:54:08 -496.391057 0.172151 BFGS: 209 09:54:08 -496.397481 0.165263 BFGS: 210 09:54:08 -496.404408 0.156502 BFGS: 211 09:54:08 -496.410824 0.147015 BFGS: 212 09:54:08 -496.417722 0.135863 BFGS: 213 09:54:08 -496.424350 0.123440 BFGS: 214 09:54:08 -496.430655 0.125753 BFGS: 215 09:54:08 -496.437296 0.125659 BFGS: 216 09:54:08 -496.443622 0.122623 BFGS: 217 09:54:08 -496.445375 0.116320 BFGS: 218 09:54:08 -496.451850 0.110583 BFGS: 219 09:54:08 -496.456989 0.102909 BFGS: 220 09:54:08 -496.462707 0.090494 BFGS: 221 09:54:08 -496.469420 0.082989 BFGS: 222 09:54:08 -496.476535 0.076526 BFGS: 223 09:54:08 -496.480133 0.073248 BFGS: 224 09:54:08 -496.483695 0.075323 BFGS: 225 09:54:08 -496.484073 0.075646 BFGS: 226 09:54:08 -496.485619 0.073468 BFGS: 227 09:54:08 -496.486400 0.069859 BFGS: 228 09:54:08 -496.487587 0.065907 BFGS: 229 09:54:08 -496.487510 0.064701 BFGS: 230 09:54:08 -496.488638 0.064781 BFGS: 231 09:54:08 -496.489290 0.065968 BFGS: 232 09:54:08 -496.486703 0.066203 BFGS: 233 09:54:08 -496.488898 0.063219 BFGS: 234 09:54:08 -496.491302 0.076985 BFGS: 235 09:54:08 -496.493442 0.080692 BFGS: 236 09:54:08 -496.494974 0.073334 BFGS: 237 09:54:08 -496.496832 0.060174 BFGS: 238 09:54:08 -496.500101 0.062431 BFGS: 239 09:54:08 -496.502717 0.048825 BFGS: 240 09:54:08 -496.502951 0.040827 BFGS: 241 09:54:08 -496.503799 0.032638 BFGS: 242 09:54:08 -496.504127 0.030683 BFGS: 243 09:54:08 -496.504427 0.040270 BFGS: 244 09:54:08 -496.504972 0.041293 BFGS: 245 09:54:08 -496.505387 0.031667 BFGS: 246 09:54:08 -496.505702 0.024897 BFGS: 247 09:54:08 -496.505972 0.020470 BFGS: 248 09:54:08 -496.506198 0.022729 BFGS: 249 09:54:08 -496.505630 0.020327 BFGS: 250 09:54:08 -496.505789 0.015891 BFGS: 251 09:54:08 -496.505886 0.014995 BFGS: 252 09:54:08 -496.505972 0.014292 BFGS: 253 09:54:08 -496.506058 0.014779 BFGS: 254 09:54:08 -496.505783 0.014020 BFGS: 255 09:54:08 -496.505854 0.013021 BFGS: 256 09:54:08 -496.505895 0.012654 BFGS: 257 09:54:08 -496.506272 0.012288 BFGS: 258 09:54:08 -496.506300 0.011781 BFGS: 259 09:54:08 -496.506012 0.011726 BFGS: 260 09:54:09 -496.506076 0.013035 BFGS: 261 09:54:09 -496.505769 0.011553 BFGS: 262 09:54:09 -496.506181 0.010437 BFGS: 263 09:54:09 -496.506230 0.010491 BFGS: 264 09:54:09 -496.505947 0.011292 BFGS: 265 09:54:09 -496.506014 0.012917 BFGS: 266 09:54:09 -496.506043 0.013038 BFGS: 267 09:54:09 -496.506028 0.011802 BFGS: 268 09:54:09 -496.506094 0.009318 BFGS: 269 09:54:09 -496.506123 0.008630 BFGS: 270 09:54:09 -496.506148 0.006727 BFGS: 271 09:54:09 -496.506165 0.005406 BFGS: 272 09:54:09 -496.506173 0.004314 BFGS: 273 09:54:09 -496.506174 0.004633 BFGS: 274 09:54:09 -496.506182 0.004472 BFGS: 275 09:54:09 -496.506254 0.003378 BFGS: 276 09:54:09 -496.506259 0.002078 BFGS: 277 09:54:09 -496.506257 0.001547 BFGS: 278 09:54:09 -496.506264 0.001531 BFGS: 279 09:54:09 -496.506261 0.001190 BFGS: 280 09:54:09 -496.506261 0.000818 BFGS: 281 09:54:09 -496.506272 0.000777 BFGS: 282 09:54:09 -496.506276 0.000645 BFGS: 283 09:54:09 -496.506266 0.000473 BFGS: 284 09:54:09 -496.506275 0.000346 BFGS: 285 09:54:09 -496.506271 0.000263 BFGS: 286 09:54:09 -496.506275 0.000199 BFGS: 287 09:54:09 -496.506267 0.000189 BFGS: 288 09:54:09 -496.506272 0.000134 BFGS: 289 09:54:09 -496.506271 0.000084 BFGS: 290 09:54:09 -496.506271 0.000068 BFGS: 291 09:54:09 -496.506272 0.000040 BFGS: 292 09:54:09 -496.506272 0.000028 BFGS: 293 09:54:09 -496.506272 0.000027 BFGS: 294 09:54:09 -496.506272 0.000021 BFGS: 295 09:54:09 -496.506270 0.000020 BFGS: 296 09:54:09 -496.506273 0.000018 BFGS: 297 09:54:09 -496.506275 0.000013 BFGS: 298 09:54:09 -496.506274 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0.000000 BFGS: 9978 09:55:27 -496.506270 0.000000 BFGS: 9979 09:55:27 -496.506268 0.000001 BFGS: 9980 09:55:27 -496.506271 0.000000 BFGS: 9981 09:55:27 -496.506269 0.000001 BFGS: 9982 09:55:27 -496.506272 0.000001 BFGS: 9983 09:55:27 -496.506269 0.000000 BFGS: 9984 09:55:27 -496.506268 0.000000 BFGS: 9985 09:55:27 -496.506271 0.000000 BFGS: 9986 09:55:27 -496.506271 0.000001 BFGS: 9987 09:55:27 -496.506270 0.000000 BFGS: 9988 09:55:27 -496.506270 0.000000 BFGS: 9989 09:55:27 -496.506270 0.000000 BFGS: 9990 09:55:27 -496.506272 0.000001 BFGS: 9991 09:55:27 -496.506267 0.000001 BFGS: 9992 09:55:27 -496.506271 0.000000 BFGS: 9993 09:55:27 -496.506269 0.000000 BFGS: 9994 09:55:27 -496.506271 0.000000 BFGS: 9995 09:55:27 -496.506270 0.000000 BFGS: 9996 09:55:27 -496.506269 0.000000 BFGS: 9997 09:55:27 -496.506269 0.000000 BFGS: 9998 09:55:27 -496.506272 0.000001 BFGS: 9999 09:55:27 -496.506268 0.000001 BFGS: 10000 09:55:27 -496.506271 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.433538886696295e-07 eV/Angstrom Maximum stress component: 6.312613152133926e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.26410587 0.61785425 0.54546112] [0.73589413 0.38214575 0.45453888] [0.28390747 0.75325031 0.04844899] [0.71609253 0.24674969 0.95155101] [0.10192086 0.3375748 0.78250324] [0.89807914 0.6624252 0.21749676] [0.15866496 0.97431818 0.29886088] [0.84133504 0.02568182 0.70113912] [0.15182956 0.1543316 0.28872734] [0.84817044 0.8456684 0.71127266] [0.15181687 0.68019209 0.27400315] [0.84818313 0.31980791 0.72599685] [0.22382864 0.39363811 0.06368207] [0.77617136 0.60636189 0.93631793] [0.24784553 0.9455404 0.04466261] [0.75215447 0.0544596 0.95533739] [0.08984025 0.13565916 0.76750614] [0.91015975 0.86434084 0.23249386] [0.18958032 0.6615795 0.78583597] [0.81041968 0.3384205 0.21416403] [0.19866704 0.41182823 0.53457015] [0.80133296 0.58817177 0.46542985] [0.27098904 0.96864114 0.5851933 ] [0.72901096 0.03135886 0.4148067 ] [0.49252704 0.34044753 0.41929397] [0.50747296 0.65955247 0.58070603] [0.46969591 0.18941106 0.89298563] [0.53030409 0.81058894 0.10701437] [0.27288874 0.05867717 0.82275938] [0.72711126 0.94132283 0.17724062] [0.26673746 0.32868929 0.32393293] [0.73326254 0.67131071 0.67606707]] cellpar = Cell([[7.255239224462596, -0.14087654399979915, -0.04767074456399883], [-2.3671206217069463, 8.971178166116934, 0.0731026281134044], [-1.1017513476832357, -0.27831097280663436, 5.578786930579125]]) forces = [[-1.21182123e-07 -9.84490126e-08 -7.88801801e-08] [ 1.21182123e-07 9.84490126e-08 7.88801801e-08] [-1.20137296e-07 2.23014327e-07 2.63549398e-08] [ 1.20137296e-07 -2.23014327e-07 -2.63549398e-08] [-3.16172856e-08 -3.01091022e-08 6.25045742e-08] [ 3.16172856e-08 3.01091022e-08 -6.25045742e-08] [ 4.43353889e-07 -4.62871267e-08 -3.60515129e-07] [-4.43353889e-07 4.62871267e-08 3.60515129e-07] [-1.92954643e-08 5.81316953e-09 9.21133414e-09] [ 1.92954643e-08 -5.81316953e-09 -9.21133414e-09] [ 1.95595262e-08 8.59578706e-08 -4.03604366e-08] [-1.95595262e-08 -8.59578706e-08 4.03604366e-08] [ 4.92175038e-10 -3.65744733e-08 2.63678492e-08] [-4.92175038e-10 3.65744733e-08 -2.63678492e-08] [-2.14544713e-08 -1.13024328e-07 9.22438706e-08] [ 2.14544713e-08 1.13024328e-07 -9.22438706e-08] [-3.93287723e-08 3.69277847e-08 3.51597609e-08] [ 3.93287723e-08 -3.69277847e-08 -3.51597609e-08] [ 3.20112713e-08 1.21171070e-07 -4.82402775e-08] [-3.20112713e-08 -1.21171070e-07 4.82402775e-08] [ 2.15401469e-07 6.99027514e-09 -6.05398157e-08] [-2.15401469e-07 -6.99027514e-09 6.05398157e-08] [-1.17073253e-08 -1.02229688e-07 4.91359314e-08] [ 1.17073253e-08 1.02229688e-07 -4.91359314e-08] [-8.86949398e-08 -2.58412714e-08 -1.21952792e-07] [ 8.86949398e-08 2.58412714e-08 1.21952792e-07] [ 2.48464476e-08 1.05941419e-07 1.30987814e-07] [-2.48464476e-08 -1.05941419e-07 -1.30987814e-07] [ 5.04252051e-08 -1.74130406e-07 1.96151940e-07] [-5.04252051e-08 1.74130406e-07 -1.96151940e-07] [ 4.43996146e-08 -6.15321931e-08 3.58624353e-08] [-4.43996146e-08 6.15321931e-08 -3.58624353e-08]] stress = [ 3.80497525e-09 1.19351793e-10 5.59047889e-09 -2.64018250e-10 -6.31261315e-09 -1.82232859e-09] energy per atom = -15.515820978763525 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.0601353 0.20911876 0.8908643 ] [0.76886766 0.75507326 0.83693904] [0.78748807 0.27850395 0.72157209] [0.86688823 0.10342751 0.35869003] [0.54416333 0.61862614 0.37035855] [0.66212992 0.59050911 0.74602759] [0.73796554 0.80711084 0.06674507] [0.78342187 0.80853395 0.39247129] [0.5386502 0.13194448 0.34218551] [0.60435 0.08812683 0.83465107] [0.92271581 0.14047521 0.12504347] [0.77660486 0.34767252 0.49914535] [0.09673712 0.57666439 0.17068729] [0.08892365 0.03525052 0.32400182] [0.62175615 0.62928064 0.5480066 ] [0.44963496 0.11445748 0.76208657]] spacegroup = 2 cell = [[8.6134, 0, 0], [0.81101737095611, 5.2600440743408, 0], [3.3095121503002, 0.4951988629542, 7.5045126192941]] ========================================= Step Time Energy fmax BFGS: 0 09:55:28 -488.895953 2.499255 BFGS: 1 09:55:28 -489.706672 1.384113 BFGS: 2 09:55:28 -490.187155 0.945103 BFGS: 3 09:55:28 -490.435594 0.830240 BFGS: 4 09:55:28 -490.639087 0.784589 BFGS: 5 09:55:28 -490.764523 0.626453 BFGS: 6 09:55:28 -490.862049 0.471965 BFGS: 7 09:55:29 -490.928047 0.467823 BFGS: 8 09:55:29 -490.997720 0.420304 BFGS: 9 09:55:29 -491.068176 0.571335 BFGS: 10 09:55:29 -491.137136 0.619048 BFGS: 11 09:55:29 -491.206704 0.544397 BFGS: 12 09:55:29 -491.272637 0.499993 BFGS: 13 09:55:29 -491.315388 0.331499 BFGS: 14 09:55:29 -491.341547 0.189953 BFGS: 15 09:55:29 -491.352328 0.142133 BFGS: 16 09:55:29 -491.358962 0.137820 BFGS: 17 09:55:29 -491.364587 0.131618 BFGS: 18 09:55:29 -491.368645 0.122962 BFGS: 19 09:55:29 -491.372216 0.114686 BFGS: 20 09:55:29 -491.374679 0.107858 BFGS: 21 09:55:29 -491.378398 0.101017 BFGS: 22 09:55:29 -491.383007 0.114694 BFGS: 23 09:55:29 -491.389292 0.132094 BFGS: 24 09:55:29 -491.394753 0.133611 BFGS: 25 09:55:29 -491.399421 0.106035 BFGS: 26 09:55:29 -491.403149 0.095137 BFGS: 27 09:55:29 -491.406676 0.099137 BFGS: 28 09:55:29 -491.410406 0.095513 BFGS: 29 09:55:29 -491.413619 0.106330 BFGS: 30 09:55:29 -491.415582 0.092113 BFGS: 31 09:55:29 -491.417021 0.065968 BFGS: 32 09:55:29 -491.418235 0.060882 BFGS: 33 09:55:29 -491.419290 0.059352 BFGS: 34 09:55:29 -491.420224 0.050288 BFGS: 35 09:55:29 -491.420922 0.047679 BFGS: 36 09:55:29 -491.421830 0.046577 BFGS: 37 09:55:29 -491.422236 0.045879 BFGS: 38 09:55:29 -491.422735 0.044282 BFGS: 39 09:55:29 -491.423180 0.041036 BFGS: 40 09:55:29 -491.423407 0.038859 BFGS: 41 09:55:29 -491.423907 0.046910 BFGS: 42 09:55:29 -491.424380 0.039647 BFGS: 43 09:55:29 -491.424634 0.026490 BFGS: 44 09:55:29 -491.424857 0.026033 BFGS: 45 09:55:29 -491.425021 0.023492 BFGS: 46 09:55:29 -491.425129 0.022463 BFGS: 47 09:55:29 -491.425225 0.016091 BFGS: 48 09:55:29 -491.425304 0.016373 BFGS: 49 09:55:29 -491.425352 0.016329 BFGS: 50 09:55:29 -491.425402 0.015868 BFGS: 51 09:55:29 -491.425449 0.014969 BFGS: 52 09:55:29 -491.425478 0.013853 BFGS: 53 09:55:29 -491.425147 0.012757 BFGS: 54 09:55:29 -491.425238 0.012843 BFGS: 55 09:55:29 -491.425285 0.013064 BFGS: 56 09:55:29 -491.425338 0.013187 BFGS: 57 09:55:29 -491.425371 0.009263 BFGS: 58 09:55:29 -491.425392 0.009664 BFGS: 59 09:55:29 -491.425488 0.010971 BFGS: 60 09:55:29 -491.425514 0.012084 BFGS: 61 09:55:29 -491.425560 0.014057 BFGS: 62 09:55:29 -491.425614 0.013743 BFGS: 63 09:55:29 -491.425638 0.009063 BFGS: 64 09:55:29 -491.425660 0.005054 BFGS: 65 09:55:29 -491.425670 0.004511 BFGS: 66 09:55:29 -491.425669 0.003948 BFGS: 67 09:55:29 -491.425673 0.003382 BFGS: 68 09:55:29 -491.425667 0.002800 BFGS: 69 09:55:29 -491.425670 0.001934 BFGS: 70 09:55:29 -491.425665 0.001933 BFGS: 71 09:55:29 -491.425667 0.001901 BFGS: 72 09:55:29 -491.425669 0.001846 BFGS: 73 09:55:29 -491.425668 0.001774 BFGS: 74 09:55:29 -491.425673 0.001972 BFGS: 75 09:55:29 -491.425675 0.002952 BFGS: 76 09:55:29 -491.425681 0.003430 BFGS: 77 09:55:29 -491.425679 0.003106 BFGS: 78 09:55:29 -491.426022 0.002615 BFGS: 79 09:55:29 -491.425950 0.001860 BFGS: 80 09:55:29 -491.425954 0.001988 BFGS: 81 09:55:29 -491.425959 0.001564 BFGS: 82 09:55:29 -491.425961 0.001421 BFGS: 83 09:55:29 -491.425956 0.001592 BFGS: 84 09:55:29 -491.425955 0.001424 BFGS: 85 09:55:29 -491.425947 0.000992 BFGS: 86 09:55:29 -491.425952 0.000869 BFGS: 87 09:55:29 -491.425947 0.000680 BFGS: 88 09:55:29 -491.425952 0.000505 BFGS: 89 09:55:29 -491.425952 0.000350 BFGS: 90 09:55:29 -491.425949 0.000339 BFGS: 91 09:55:29 -491.425955 0.000312 BFGS: 92 09:55:29 -491.425954 0.000269 BFGS: 93 09:55:29 -491.425952 0.000265 BFGS: 94 09:55:29 -491.425952 0.000266 BFGS: 95 09:55:29 -491.425956 0.000270 BFGS: 96 09:55:29 -491.425955 0.000274 BFGS: 97 09:55:29 -491.425949 0.000273 BFGS: 98 09:55:29 -491.425954 0.000264 BFGS: 99 09:55:29 -491.425952 0.000259 BFGS: 100 09:55:29 -491.425951 0.000281 BFGS: 101 09:55:29 -491.425959 0.000291 BFGS: 102 09:55:29 -491.425952 0.000242 BFGS: 103 09:55:29 -491.425950 0.000213 BFGS: 104 09:55:29 -491.425952 0.000244 BFGS: 105 09:55:29 -491.425959 0.000206 BFGS: 106 09:55:29 -491.425952 0.000134 BFGS: 107 09:55:29 -491.425955 0.000116 BFGS: 108 09:55:29 -491.425957 0.000108 BFGS: 109 09:55:29 -491.425952 0.000098 BFGS: 110 09:55:29 -491.425947 0.000112 BFGS: 111 09:55:29 -491.425956 0.000102 BFGS: 112 09:55:29 -491.425946 0.000064 BFGS: 113 09:55:29 -491.425953 0.000053 BFGS: 114 09:55:29 -491.425953 0.000047 BFGS: 115 09:55:29 -491.425949 0.000047 BFGS: 116 09:55:29 -491.425877 0.000064 BFGS: 117 09:55:29 -491.425875 0.000250 BFGS: 118 09:55:29 -491.425873 0.000066 BFGS: 119 09:55:29 -491.425872 0.000049 BFGS: 120 09:55:29 -491.425881 0.000026 BFGS: 121 09:55:29 -491.425874 0.000027 BFGS: 122 09:55:29 -491.425882 0.000027 BFGS: 123 09:55:29 -491.425872 0.000027 BFGS: 124 09:55:29 -491.425875 0.000024 BFGS: 125 09:55:30 -491.425879 0.000022 BFGS: 126 09:55:30 -491.425876 0.000019 BFGS: 127 09:55:30 -491.425877 0.000021 BFGS: 128 09:55:30 -491.425875 0.000022 BFGS: 129 09:55:30 -491.425870 0.000024 BFGS: 130 09:55:30 -491.425878 0.000021 BFGS: 131 09:55:30 -491.425873 0.000018 BFGS: 132 09:55:30 -491.425873 0.000025 BFGS: 133 09:55:30 -491.425877 0.000029 BFGS: 134 09:55:30 -491.425880 0.000029 BFGS: 135 09:55:30 -491.425876 0.000026 BFGS: 136 09:55:30 -491.425880 0.000018 BFGS: 137 09:55:30 -491.425877 0.000012 BFGS: 138 09:55:30 -491.425873 0.000006 BFGS: 139 09:55:30 -491.425874 0.000003 BFGS: 140 09:55:30 -491.425875 0.000002 BFGS: 141 09:55:30 -491.425876 0.000001 BFGS: 142 09:55:30 -491.425874 0.000001 BFGS: 143 09:55:30 -491.425876 0.000001 BFGS: 144 09:55:30 -491.425879 0.000002 BFGS: 145 09:55:30 -491.425875 0.000001 BFGS: 146 09:55:30 -491.425881 0.000002 BFGS: 147 09:55:30 -491.425871 0.000001 BFGS: 148 09:55:30 -491.425882 0.000001 BFGS: 149 09:55:30 -491.425881 0.000001 BFGS: 150 09:55:30 -491.425875 0.000001 BFGS: 151 09:55:30 -491.425875 0.000001 BFGS: 152 09:55:30 -491.425879 0.000001 BFGS: 153 09:55:30 -491.425875 0.000001 BFGS: 154 09:55:30 -491.425874 0.000001 BFGS: 155 09:55:30 -491.425876 0.000001 BFGS: 156 09:55:30 -491.425876 0.000001 BFGS: 157 09:55:30 -491.425873 0.000001 BFGS: 158 09:55:30 -491.425874 0.000001 BFGS: 159 09:55:30 -491.425877 0.000002 BFGS: 160 09:55:30 -491.425875 0.000001 BFGS: 161 09:55:30 -491.425878 0.000002 BFGS: 162 09:55:30 -491.425875 0.000001 BFGS: 163 09:55:30 -491.425876 0.000001 BFGS: 164 09:55:30 -491.425876 0.000001 BFGS: 165 09:55:30 -491.425881 0.000001 BFGS: 166 09:55:30 -491.425879 0.000001 BFGS: 167 09:55:30 -491.425879 0.000001 BFGS: 168 09:55:30 -491.425873 0.000001 BFGS: 169 09:55:30 -491.425879 0.000002 BFGS: 170 09:55:30 -491.425879 0.000001 BFGS: 171 09:55:30 -491.425873 0.000002 BFGS: 172 09:55:30 -491.425878 0.000001 BFGS: 173 09:55:30 -491.425878 0.000002 BFGS: 174 09:55:30 -491.425873 0.000001 BFGS: 175 09:55:30 -491.425876 0.000001 BFGS: 176 09:55:30 -491.425872 0.000001 BFGS: 177 09:55:30 -491.425879 0.000001 BFGS: 178 09:55:30 -491.425877 0.000001 BFGS: 179 09:55:30 -491.425876 0.000001 BFGS: 180 09:55:30 -491.425876 0.000001 BFGS: 181 09:55:30 -491.425878 0.000001 BFGS: 182 09:55:30 -491.425878 0.000001 BFGS: 183 09:55:30 -491.425876 0.000001 BFGS: 184 09:55:30 -491.425879 0.000001 BFGS: 185 09:55:30 -491.425878 0.000001 BFGS: 186 09:55:30 -491.425877 0.000001 BFGS: 187 09:55:30 -491.425877 0.000001 BFGS: 188 09:55:30 -491.425876 0.000001 BFGS: 189 09:55:30 -491.425877 0.000001 BFGS: 190 09:55:30 -491.425873 0.000001 BFGS: 191 09:55:30 -491.425880 0.000001 BFGS: 192 09:55:30 -491.425877 0.000001 BFGS: 193 09:55:30 -491.425877 0.000001 BFGS: 194 09:55:30 -491.425875 0.000001 BFGS: 195 09:55:30 -491.425880 0.000002 BFGS: 196 09:55:30 -491.425879 0.000001 BFGS: 197 09:55:30 -491.425878 0.000001 BFGS: 198 09:55:30 -491.425877 0.000001 BFGS: 199 09:55:30 -491.425876 0.000001 BFGS: 200 09:55:30 -491.425877 0.000001 BFGS: 201 09:55:30 -491.425880 0.000002 BFGS: 202 09:55:30 -491.425875 0.000001 BFGS: 203 09:55:30 -491.425880 0.000001 BFGS: 204 09:55:30 -491.425874 0.000001 BFGS: 205 09:55:30 -491.425879 0.000001 BFGS: 206 09:55:30 -491.425879 0.000001 BFGS: 207 09:55:30 -491.425876 0.000001 BFGS: 208 09:55:30 -491.425878 0.000001 BFGS: 209 09:55:30 -491.425879 0.000001 BFGS: 210 09:55:30 -491.425876 0.000001 BFGS: 211 09:55:30 -491.425879 0.000001 BFGS: 212 09:55:30 -491.425876 0.000001 BFGS: 213 09:55:30 -491.425875 0.000002 BFGS: 214 09:55:30 -491.425874 0.000001 BFGS: 215 09:55:30 -491.425877 0.000001 BFGS: 216 09:55:30 -491.425876 0.000001 BFGS: 217 09:55:30 -491.425877 0.000001 BFGS: 218 09:55:30 -491.425874 0.000001 BFGS: 219 09:55:30 -491.425877 0.000001 BFGS: 220 09:55:30 -491.425877 0.000001 BFGS: 221 09:55:30 -491.425876 0.000001 BFGS: 222 09:55:30 -491.425874 0.000001 BFGS: 223 09:55:30 -491.425877 0.000001 BFGS: 224 09:55:30 -491.425875 0.000001 BFGS: 225 09:55:30 -491.425878 0.000001 BFGS: 226 09:55:30 -491.425874 0.000001 BFGS: 227 09:55:30 -491.425879 0.000001 BFGS: 228 09:55:30 -491.425875 0.000001 BFGS: 229 09:55:30 -491.425878 0.000001 BFGS: 230 09:55:30 -491.425877 0.000001 BFGS: 231 09:55:30 -491.425873 0.000001 BFGS: 232 09:55:30 -491.425878 0.000001 BFGS: 233 09:55:30 -491.425877 0.000000 BFGS: 234 09:55:30 -491.425874 0.000001 BFGS: 235 09:55:30 -491.425878 0.000000 BFGS: 236 09:55:30 -491.425877 0.000000 BFGS: 237 09:55:30 -491.425875 0.000001 BFGS: 238 09:55:30 -491.425879 0.000001 BFGS: 239 09:55:30 -491.425873 0.000001 BFGS: 240 09:55:30 -491.425879 0.000001 BFGS: 241 09:55:31 -491.425873 0.000001 BFGS: 242 09:55:31 -491.425879 0.000001 BFGS: 243 09:55:31 -491.425874 0.000001 BFGS: 244 09:55:31 -491.425878 0.000001 BFGS: 245 09:55:31 -491.425873 0.000001 BFGS: 246 09:55:31 -491.425876 0.000001 BFGS: 247 09:55:31 -491.425878 0.000001 BFGS: 248 09:55:31 -491.425874 0.000001 BFGS: 249 09:55:31 -491.425880 0.000001 BFGS: 250 09:55:31 -491.425873 0.000000 BFGS: 251 09:55:31 -491.425880 0.000001 BFGS: 252 09:55:31 -491.425875 0.000001 BFGS: 253 09:55:31 -491.425875 0.000001 BFGS: 254 09:55:31 -491.425877 0.000001 BFGS: 255 09:55:31 -491.425878 0.000001 BFGS: 256 09:55:31 -491.425873 0.000001 BFGS: 257 09:55:31 -491.425878 0.000001 BFGS: 258 09:55:31 -491.425877 0.000001 BFGS: 259 09:55:31 -491.425874 0.000001 BFGS: 260 09:55:31 -491.425879 0.000001 BFGS: 261 09:55:31 -491.425873 0.000001 BFGS: 262 09:55:31 -491.425877 0.000001 BFGS: 263 09:55:31 -491.425879 0.000001 BFGS: 264 09:55:31 -491.425874 0.000001 BFGS: 265 09:55:31 -491.425874 0.000001 BFGS: 266 09:55:31 -491.425879 0.000001 BFGS: 267 09:55:31 -491.425873 0.000001 BFGS: 268 09:55:31 -491.425880 0.000001 BFGS: 269 09:55:31 -491.425873 0.000001 BFGS: 270 09:55:31 -491.425879 0.000001 BFGS: 271 09:55:31 -491.425873 0.000001 BFGS: 272 09:55:31 -491.425879 0.000001 BFGS: 273 09:55:31 -491.425876 0.000001 BFGS: 274 09:55:31 -491.425876 0.000001 BFGS: 275 09:55:31 -491.425874 0.000001 BFGS: 276 09:55:31 -491.425880 0.000001 BFGS: 277 09:55:31 -491.425873 0.000001 BFGS: 278 09:55:31 -491.425879 0.000001 BFGS: 279 09:55:31 -491.425874 0.000001 BFGS: 280 09:55:31 -491.425877 0.000001 BFGS: 281 09:55:31 -491.425874 0.000001 BFGS: 282 09:55:31 -491.425878 0.000001 BFGS: 283 09:55:31 -491.425875 0.000001 BFGS: 284 09:55:31 -491.425878 0.000001 BFGS: 285 09:55:31 -491.425874 0.000001 BFGS: 286 09:55:31 -491.425878 0.000001 BFGS: 287 09:55:31 -491.425873 0.000001 BFGS: 288 09:55:31 -491.425878 0.000001 BFGS: 289 09:55:31 -491.425875 0.000001 BFGS: 290 09:55:31 -491.425878 0.000001 BFGS: 291 09:55:31 -491.425873 0.000001 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9971 09:56:51 -491.425875 0.000001 BFGS: 9972 09:56:51 -491.425879 0.000001 BFGS: 9973 09:56:51 -491.425875 0.000000 BFGS: 9974 09:56:51 -491.425879 0.000001 BFGS: 9975 09:56:51 -491.425873 0.000001 BFGS: 9976 09:56:51 -491.425877 0.000001 BFGS: 9977 09:56:51 -491.425877 0.000001 BFGS: 9978 09:56:51 -491.425874 0.000001 BFGS: 9979 09:56:51 -491.425876 0.000001 BFGS: 9980 09:56:51 -491.425877 0.000001 BFGS: 9981 09:56:51 -491.425875 0.000001 BFGS: 9982 09:56:51 -491.425880 0.000001 BFGS: 9983 09:56:51 -491.425875 0.000001 BFGS: 9984 09:56:51 -491.425877 0.000000 BFGS: 9985 09:56:51 -491.425875 0.000001 BFGS: 9986 09:56:51 -491.425877 0.000001 BFGS: 9987 09:56:51 -491.425878 0.000001 BFGS: 9988 09:56:51 -491.425875 0.000001 BFGS: 9989 09:56:51 -491.425875 0.000001 BFGS: 9990 09:56:51 -491.425877 0.000001 BFGS: 9991 09:56:51 -491.425876 0.000001 BFGS: 9992 09:56:51 -491.425877 0.000001 BFGS: 9993 09:56:51 -491.425876 0.000001 BFGS: 9994 09:56:51 -491.425877 0.000001 BFGS: 9995 09:56:51 -491.425875 0.000001 BFGS: 9996 09:56:51 -491.425878 0.000001 BFGS: 9997 09:56:51 -491.425875 0.000001 BFGS: 9998 09:56:51 -491.425877 0.000001 BFGS: 9999 09:56:51 -491.425875 0.000001 BFGS: 10000 09:56:51 -491.425878 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.4339690243686915e-07 eV/Angstrom Maximum stress component: 8.37738482411043e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.04781972 0.20900349 0.91513579] [0.95218028 0.79099651 0.08486421] [0.79369958 0.72338038 0.83724028] [0.20630042 0.27661962 0.16275972] [0.7791165 0.26849169 0.72598256] [0.2208835 0.73150831 0.27401744] [0.86650144 0.08938064 0.36238861] [0.13349856 0.91061936 0.63761139] [0.54501686 0.61829716 0.37003432] [0.45498314 0.38170284 0.62996568] [0.68025351 0.59193687 0.74443547] [0.31974649 0.40806313 0.25556453] [0.75061269 0.78597303 0.06413866] [0.24938731 0.21402697 0.93586134] [0.76765501 0.81701882 0.42243199] [0.23234499 0.18298118 0.57756801] [0.53407069 0.12989268 0.32766276] [0.46592931 0.87010732 0.67233724] [0.58862044 0.13591724 0.84007691] [0.41137956 0.86408276 0.15992309] [0.9147804 0.12587185 0.13256678] [0.0852196 0.87412815 0.86743322] [0.77602739 0.33104567 0.50239459] [0.22397261 0.66895433 0.49760541] [0.0840524 0.59277825 0.16572774] [0.9159476 0.40722175 0.83427226] [0.09343645 0.03897512 0.3073896 ] [0.90656355 0.96102488 0.6926104 ] [0.61643514 0.62101075 0.55808747] [0.38356486 0.37898925 0.44191253] [0.43608189 0.13463762 0.76990125] [0.56391811 0.86536238 0.23009875]] cellpar = Cell([[8.475331884040186, -0.036256023079731, -0.04696903892387476], [0.7757237182276935, 5.185084872465169, -0.09091865491053437], [3.213636602825147, 0.3517305363946859, 7.453227013441486]]) forces = [[-3.65817404e-07 3.29970786e-08 -2.54813770e-07] [ 3.65817404e-07 -3.29970786e-08 2.54813770e-07] [-3.18003691e-07 2.62814443e-07 -3.24839802e-07] [ 3.18003691e-07 -2.62814443e-07 3.24839802e-07] [ 1.26298462e-07 -2.86848701e-07 1.59514784e-08] [-1.26298462e-07 2.86848701e-07 -1.59514784e-08] [ 1.41585950e-07 2.27671586e-07 -1.61035661e-07] [-1.41585950e-07 -2.27671586e-07 1.61035661e-07] [ 4.07292861e-08 1.69807132e-07 3.96416473e-08] [-4.07292861e-08 -1.69807132e-07 -3.96416473e-08] [ 2.05248421e-08 1.56848378e-07 7.21968202e-08] [-2.05248421e-08 -1.56848378e-07 -7.21968202e-08] [-5.47607952e-08 5.14796779e-08 5.01934247e-08] [ 5.47607952e-08 -5.14796779e-08 -5.01934247e-08] [ 7.68646430e-08 -4.70922023e-08 7.18355324e-09] [-7.68646430e-08 4.70922023e-08 -7.18355324e-09] [ 2.24291515e-09 -6.18118307e-08 5.68049712e-08] [-2.24291515e-09 6.18118307e-08 -5.68049712e-08] [-1.17833932e-08 -1.80892085e-07 6.47811355e-08] [ 1.17833932e-08 1.80892085e-07 -6.47811355e-08] [-4.06228051e-08 -1.67362740e-08 -1.56488041e-08] [ 4.06228051e-08 1.67362740e-08 1.56488041e-08] [-1.53249208e-07 -3.62390328e-08 -5.36671089e-08] [ 1.53249208e-07 3.62390328e-08 5.36671089e-08] [-3.35228037e-08 -3.33900348e-08 -6.56352510e-08] [ 3.35228037e-08 3.33900348e-08 6.56352510e-08] [ 2.46180956e-08 1.64378883e-08 -1.89773447e-08] [-2.46180956e-08 -1.64378883e-08 1.89773447e-08] [-3.15063710e-07 -1.92185625e-07 1.13314618e-07] [ 3.15063710e-07 1.92185625e-07 -1.13314618e-07] [ 8.74754384e-08 3.87076467e-07 -4.43396902e-07] [-8.74754384e-08 -3.87076467e-07 4.43396902e-07]] stress = [ 8.37738482e-09 -1.60203096e-09 8.12104946e-09 -3.47830940e-09 1.49832954e-09 -2.42404596e-09] energy per atom = -15.357058684035989 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1