element(s): ['Al', 'Ca', 'O'] AFLOW prototype label: A4BC7_mC48_15_2f_e_e3f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.016', '0.68880608', '0.96685618', '155.2883', '0.94099368', '0.2181421', '0.61114952', '0.83636757', '0.69727337', '0.12808693', '0.69047253', '0.75823917', '0.29922667', '0.80218003', '0.43386708', '0.22109776', '0.5049619', '0.85237716', '0.86276314', '0.69370626', '0.42020858'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ca', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.83612385 0.58636757 0.47497433] [0.88015224 0.94047253 0.50206531] [0. 0.69099368 0.25 ] [0. 0.9681421 0.25 ] [0.88464041 0.55218003 0.83541374] [0.3812794 0.2549619 0.41018164] [0.80744544 0.94370626 0.6946823 ]] spacegroup = 15 cell = [[14.4119, 0, 0], [0, 8.9655, 0], [-2.7587433929467, 0, 4.7514910693247]] ========================================= Step Time Energy fmax BFGS: 0 15:48:28 -348.751737 14.244638 BFGS: 1 15:48:28 -360.935977 9.541158 BFGS: 2 15:48:28 -366.004112 4.709305 BFGS: 3 15:48:28 -370.363226 3.602496 BFGS: 4 15:48:28 -372.934505 2.798829 BFGS: 5 15:48:28 -374.873871 2.509679 BFGS: 6 15:48:28 -376.889742 3.513003 BFGS: 7 15:48:28 -378.875907 4.351564 BFGS: 8 15:48:28 -381.062657 5.161459 BFGS: 9 15:48:28 -383.315726 5.894124 BFGS: 10 15:48:28 -385.386334 6.494531 BFGS: 11 15:48:28 -387.249732 6.988758 BFGS: 12 15:48:28 -388.938797 7.361562 BFGS: 13 15:48:28 -390.492525 7.682434 BFGS: 14 15:48:28 -391.944373 7.919315 BFGS: 15 15:48:28 -393.330840 8.127761 BFGS: 16 15:48:28 -394.680915 8.301848 BFGS: 17 15:48:28 -396.013917 8.465131 BFGS: 18 15:48:28 -397.343096 8.614171 BFGS: 19 15:48:28 -398.677887 8.759152 BFGS: 20 15:48:28 -400.023142 8.900453 BFGS: 21 15:48:28 -401.380186 9.036487 BFGS: 22 15:48:29 -402.750352 9.168269 BFGS: 23 15:48:29 -404.133533 9.294224 BFGS: 24 15:48:29 -405.530346 9.410011 BFGS: 25 15:48:29 -406.942209 9.520324 BFGS: 26 15:48:29 -408.367590 9.620725 BFGS: 27 15:48:29 -409.805956 9.705749 BFGS: 28 15:48:29 -411.257983 9.776925 BFGS: 29 15:48:29 -412.723912 9.831458 BFGS: 30 15:48:29 -414.204709 9.877080 BFGS: 31 15:48:29 -415.699129 9.908482 BFGS: 32 15:48:29 -417.208498 9.930146 BFGS: 33 15:48:29 -418.733011 9.947309 BFGS: 34 15:48:29 -420.269159 9.956797 BFGS: 35 15:48:29 -421.819904 9.962283 BFGS: 36 15:48:29 -423.384544 9.964530 BFGS: 37 15:48:29 -424.962033 9.962197 BFGS: 38 15:48:29 -426.550998 9.958615 BFGS: 39 15:48:29 -428.150342 9.948450 BFGS: 40 15:48:29 -429.758813 9.932931 BFGS: 41 15:48:29 -431.375952 9.912203 BFGS: 42 15:48:29 -432.998126 9.884645 BFGS: 43 15:48:29 -434.626970 9.853276 BFGS: 44 15:48:29 -436.261193 9.924521 BFGS: 45 15:48:29 -437.901321 9.987826 BFGS: 46 15:48:29 -439.547293 10.049102 BFGS: 47 15:48:29 -441.202180 10.108976 BFGS: 48 15:48:30 -442.865071 10.163527 BFGS: 49 15:48:30 -444.537881 10.216734 BFGS: 50 15:48:30 -446.221861 10.268337 BFGS: 51 15:48:30 -447.918976 10.319636 BFGS: 52 15:48:30 -449.629352 10.372043 BFGS: 53 15:48:30 -451.349721 10.425753 BFGS: 54 15:48:30 -453.071463 10.483760 BFGS: 55 15:48:30 -454.791469 10.538517 BFGS: 56 15:48:30 -456.507029 10.592932 BFGS: 57 15:48:31 -458.215227 10.646592 BFGS: 58 15:48:31 -459.912278 10.704108 BFGS: 59 15:48:31 -461.599798 10.755132 BFGS: 60 15:48:32 -463.273713 10.801561 BFGS: 61 15:48:32 -464.929955 10.842732 BFGS: 62 15:48:32 -466.566200 10.876282 BFGS: 63 15:48:32 -468.180622 10.899841 BFGS: 64 15:48:33 -469.770976 10.909648 BFGS: 65 15:48:33 -471.337013 10.904343 BFGS: 66 15:48:33 -472.878474 11.004630 BFGS: 67 15:48:34 -474.398341 11.263288 BFGS: 68 15:48:34 -475.894346 11.454939 BFGS: 69 15:48:34 -477.361909 11.696765 BFGS: 70 15:48:34 -478.804483 11.947593 BFGS: 71 15:48:35 -480.225012 12.115370 BFGS: 72 15:48:35 -481.623069 12.223405 BFGS: 73 15:48:35 -482.999333 12.280362 BFGS: 74 15:48:35 -484.352097 12.299687 BFGS: 75 15:48:36 -485.680405 12.289353 BFGS: 76 15:48:36 -486.982820 12.256315 BFGS: 77 15:48:36 -488.260662 12.204275 BFGS: 78 15:48:37 -489.510798 12.138556 BFGS: 79 15:48:37 -490.735373 12.059748 BFGS: 80 15:48:37 -491.936779 11.969738 BFGS: 81 15:48:37 -493.117157 11.871335 BFGS: 82 15:48:38 -494.279624 11.765117 BFGS: 83 15:48:38 -495.427642 11.652776 BFGS: 84 15:48:38 -496.564473 11.531491 BFGS: 85 15:48:38 -497.696725 11.413761 BFGS: 86 15:48:38 -498.825172 11.284824 BFGS: 87 15:48:38 -499.959406 11.152192 BFGS: 88 15:48:38 -501.095076 11.042721 BFGS: 89 15:48:38 -502.246088 10.891401 BFGS: 90 15:48:39 -503.412764 10.747490 BFGS: 91 15:48:39 -504.714149 10.647223 BFGS: 92 15:48:39 -506.127517 10.499469 BFGS: 93 15:48:39 -507.655627 10.389650 BFGS: 94 15:48:39 -509.307392 10.261279 BFGS: 95 15:48:39 -511.085956 10.282964 BFGS: 96 15:48:39 -513.006701 10.342797 BFGS: 97 15:48:39 -515.082094 10.422886 BFGS: 98 15:48:39 -517.332121 10.533927 BFGS: 99 15:48:39 -519.772625 10.674289 BFGS: 100 15:48:39 -522.424041 10.835929 BFGS: 101 15:48:39 -525.304637 11.025191 BFGS: 102 15:48:40 -528.435425 11.224467 BFGS: 103 15:48:40 -531.841523 11.435870 BFGS: 104 15:48:40 -535.518374 11.617189 BFGS: 105 15:48:40 -539.490591 11.754939 BFGS: 106 15:48:40 -543.707764 11.785621 BFGS: 107 15:48:40 -548.129707 11.653398 BFGS: 108 15:48:40 -552.594647 11.283034 BFGS: 109 15:48:40 -556.923592 10.686888 BFGS: 110 15:48:40 -560.741103 9.997107 BFGS: 111 15:48:40 -564.006776 9.956909 BFGS: 112 15:48:41 -566.804045 9.907143 BFGS: 113 15:48:41 -569.291150 9.869689 BFGS: 114 15:48:41 -571.549629 9.834846 BFGS: 115 15:48:41 -573.665764 9.812567 BFGS: 116 15:48:42 -575.681338 9.795583 BFGS: 117 15:48:42 -577.632036 9.795050 BFGS: 118 15:48:42 -579.531347 9.795967 BFGS: 119 15:48:42 -581.398321 9.809291 BFGS: 120 15:48:42 -583.239556 9.829410 BFGS: 121 15:48:42 -585.056779 9.853795 BFGS: 122 15:48:43 -586.856725 9.885407 BFGS: 123 15:48:43 -588.646069 9.921407 BFGS: 124 15:48:43 -590.425163 9.962242 BFGS: 125 15:48:43 -592.197215 10.009770 BFGS: 126 15:48:43 -593.964146 10.062703 BFGS: 127 15:48:44 -595.714955 10.128096 BFGS: 128 15:48:44 -597.455789 10.188095 BFGS: 129 15:48:44 -599.174396 10.254530 BFGS: 130 15:48:44 -600.871277 10.288599 BFGS: 131 15:48:44 -602.591060 10.343597 BFGS: 132 15:48:45 -604.604066 10.466918 BFGS: 133 15:48:45 -606.611407 10.595469 BFGS: 134 15:48:45 -608.607431 10.730727 BFGS: 135 15:48:45 -610.593565 10.871729 BFGS: 136 15:48:46 -612.575030 11.028852 BFGS: 137 15:48:46 -614.563216 11.178964 BFGS: 138 15:48:46 -616.565920 11.328799 BFGS: 139 15:48:46 -618.598683 11.491989 BFGS: 140 15:48:47 -620.657827 11.652814 BFGS: 141 15:48:47 -622.760357 11.833946 BFGS: 142 15:48:47 -624.891270 12.001856 BFGS: 143 15:48:47 -627.077202 12.199358 BFGS: 144 15:48:47 -629.276744 12.362422 BFGS: 145 15:48:48 -631.566603 12.643454 BFGS: 146 15:48:48 -633.843303 12.891389 BFGS: 147 15:48:48 -636.081467 13.013564 BFGS: 148 15:48:48 -638.346245 13.155738 BFGS: 149 15:48:48 -640.659033 13.381944 BFGS: 150 15:48:49 -642.885401 13.436013 BFGS: 151 15:48:49 -645.184112 13.574123 BFGS: 152 15:48:49 -647.498151 13.770289 BFGS: 153 15:48:49 -649.761648 13.927391 BFGS: 154 15:48:49 -652.009074 14.099631 BFGS: 155 15:48:50 -654.197596 14.218735 BFGS: 156 15:48:50 -656.443915 14.447847 BFGS: 157 15:48:50 -658.681491 14.624441 BFGS: 158 15:48:50 -661.032664 14.836601 BFGS: 159 15:48:50 -663.985624 15.096535 BFGS: 160 15:48:51 -667.208009 15.427031 BFGS: 161 15:48:51 -670.282224 15.560543 BFGS: 162 15:48:51 -673.087174 15.710699 BFGS: 163 15:48:51 -675.852947 15.792458 BFGS: 164 15:48:51 -678.367765 15.803067 BFGS: 165 15:48:51 -680.616504 15.761768 BFGS: 166 15:48:52 -682.666339 15.690080 BFGS: 167 15:48:52 -684.572885 15.606548 BFGS: 168 15:48:52 -686.375294 15.521886 BFGS: 169 15:48:52 -688.103633 15.439153 BFGS: 170 15:48:52 -689.781351 15.360010 BFGS: 171 15:48:52 -691.420767 15.298247 BFGS: 172 15:48:52 -693.032246 15.235186 BFGS: 173 15:48:52 -694.623218 15.179582 BFGS: 174 15:48:53 -696.198306 15.134112 BFGS: 175 15:48:53 -697.760766 15.097020 BFGS: 176 15:48:53 -699.311132 15.066809 BFGS: 177 15:48:53 -700.852243 15.041293 BFGS: 178 15:48:53 -702.382323 15.018795 BFGS: 179 15:48:53 -703.905216 15.000409 BFGS: 180 15:48:54 -705.419066 14.985285 BFGS: 181 15:48:54 -706.926839 14.973716 BFGS: 182 15:48:54 -708.427741 14.963737 BFGS: 183 15:48:54 -709.920919 14.955378 BFGS: 184 15:48:54 -711.390301 14.947644 BFGS: 185 15:48:54 -712.837128 14.940825 BFGS: 186 15:48:55 -714.263938 14.933536 BFGS: 187 15:48:55 -715.671882 14.924336 BFGS: 188 15:48:55 -717.063805 14.913763 BFGS: 189 15:48:55 -718.442476 14.900926 BFGS: 190 15:48:56 -719.810185 14.884707 BFGS: 191 15:48:56 -721.170894 14.864109 BFGS: 192 15:48:56 -722.528048 14.839225 BFGS: 193 15:48:56 -723.885276 14.808345 BFGS: 194 15:48:56 -725.246879 14.771053 BFGS: 195 15:48:56 -726.617656 14.727436 BFGS: 196 15:48:57 -727.999878 14.675669 BFGS: 197 15:48:57 -729.395925 14.615547 BFGS: 198 15:48:57 -730.812496 14.544733 BFGS: 199 15:48:57 -732.255515 14.461913 BFGS: 200 15:48:57 -733.730050 14.366342 BFGS: 201 15:48:57 -735.240336 14.256522 BFGS: 202 15:48:58 -736.791088 14.132194 BFGS: 203 15:48:58 -738.385324 13.992615 BFGS: 204 15:48:58 -740.022980 13.834677 BFGS: 205 15:48:58 -741.707159 13.657935 BFGS: 206 15:48:58 -743.434730 13.460505 BFGS: 207 15:48:59 -745.189850 13.244795 BFGS: 208 15:48:59 -746.941488 13.015809 BFGS: 209 15:48:59 -748.684808 12.775361 BFGS: 210 15:48:59 -750.415374 12.531871 BFGS: 211 15:48:59 -752.130209 12.467069 BFGS: 212 15:49:00 -753.827140 12.414352 BFGS: 213 15:49:00 -755.503368 12.358675 BFGS: 214 15:49:00 -757.158619 12.290472 BFGS: 215 15:49:00 -758.793580 12.210119 BFGS: 216 15:49:00 -760.406987 12.125665 BFGS: 217 15:49:01 -762.002212 12.031826 BFGS: 218 15:49:01 -763.575921 11.937334 BFGS: 219 15:49:01 -765.133658 11.838248 BFGS: 220 15:49:01 -766.667353 11.734035 BFGS: 221 15:49:01 -768.187033 11.620451 BFGS: 222 15:49:02 -769.686418 11.503683 BFGS: 223 15:49:02 -771.173270 11.379067 BFGS: 224 15:49:02 -772.640382 11.256887 BFGS: 225 15:49:02 -774.096660 11.123837 BFGS: 226 15:49:02 -775.531493 10.996335 BFGS: 227 15:49:03 -776.959071 10.857956 BFGS: 228 15:49:03 -778.361084 10.721379 BFGS: 229 15:49:03 -779.765815 10.574157 BFGS: 230 15:49:03 -781.138513 10.430375 BFGS: 231 15:49:03 -782.519443 10.279242 BFGS: 232 15:49:03 -783.868851 10.128513 BFGS: 233 15:49:04 -785.224568 9.969454 BFGS: 234 15:49:04 -786.556056 9.809986 BFGS: 235 15:49:04 -787.888182 9.651674 BFGS: 236 15:49:04 -789.202407 9.488326 BFGS: 237 15:49:04 -790.513692 9.320094 BFGS: 238 15:49:04 -791.813255 9.152778 BFGS: 239 15:49:04 -793.107271 8.979078 BFGS: 240 15:49:04 -794.392882 8.805593 BFGS: 241 15:49:04 -795.652163 8.632686 BFGS: 242 15:49:04 -796.888265 8.463746 BFGS: 243 15:49:04 -798.099070 8.289170 BFGS: 244 15:49:05 -799.285396 8.115555 BFGS: 245 15:49:05 -800.446901 7.946829 BFGS: 246 15:49:05 -801.585869 7.776941 BFGS: 247 15:49:05 -802.701210 7.606235 BFGS: 248 15:49:05 -803.795323 7.440474 BFGS: 249 15:49:05 -804.868448 7.277205 BFGS: 250 15:49:05 -805.919980 7.212347 BFGS: 251 15:49:05 -806.950799 7.234168 BFGS: 252 15:49:05 -807.962810 7.279276 BFGS: 253 15:49:05 -808.955821 7.301209 BFGS: 254 15:49:05 -809.930913 7.352735 BFGS: 255 15:49:05 -810.888679 7.372501 BFGS: 256 15:49:05 -811.829367 7.433863 BFGS: 257 15:49:05 -812.754332 7.452151 BFGS: 258 15:49:05 -813.661687 7.526988 BFGS: 259 15:49:05 -814.556109 7.545468 BFGS: 260 15:49:06 -815.435801 7.629772 BFGS: 261 15:49:06 -816.303048 7.651876 BFGS: 262 15:49:06 -817.157109 7.747442 BFGS: 263 15:49:06 -818.000321 7.774242 BFGS: 264 15:49:06 -818.831465 7.895619 BFGS: 265 15:49:06 -819.649721 8.101961 BFGS: 266 15:49:06 -820.457835 8.253553 BFGS: 267 15:49:07 -821.257216 8.461184 BFGS: 268 15:49:07 -822.047339 8.632125 BFGS: 269 15:49:07 -822.829507 8.845466 BFGS: 270 15:49:07 -823.603494 9.030682 BFGS: 271 15:49:07 -824.369772 9.249921 BFGS: 272 15:49:07 -825.127772 9.450454 BFGS: 273 15:49:07 -825.878122 9.675572 BFGS: 274 15:49:07 -826.620598 9.888730 BFGS: 275 15:49:08 -827.354920 10.120388 BFGS: 276 15:49:08 -828.080833 10.344588 BFGS: 277 15:49:08 -828.797951 10.582574 BFGS: 278 15:49:08 -829.505848 10.815879 BFGS: 279 15:49:08 -830.204429 11.058712 BFGS: 280 15:49:08 -830.893011 11.297094 BFGS: 281 15:49:08 -831.571672 11.543850 BFGS: 282 15:49:08 -832.240085 11.786184 BFGS: 283 15:49:08 -832.898004 12.035122 BFGS: 284 15:49:08 -833.541796 12.276751 BFGS: 285 15:49:08 -834.174886 12.522705 BFGS: 286 15:49:08 -834.800771 12.769924 BFGS: 287 15:49:08 -835.414188 13.012862 BFGS: 288 15:49:08 -836.022062 13.250700 BFGS: 289 15:49:08 -836.626636 13.495227 BFGS: 290 15:49:08 -837.232532 13.731517 BFGS: 291 15:49:09 -837.843691 13.978982 BFGS: 292 15:49:09 -838.459678 14.217696 BFGS: 293 15:49:09 -839.084874 14.470215 BFGS: 294 15:49:09 -839.719899 14.712336 BFGS: 295 15:49:09 -840.370304 14.969313 BFGS: 296 15:49:09 -841.031103 15.219102 BFGS: 297 15:49:09 -841.711518 15.472979 BFGS: 298 15:49:10 -842.414645 15.727184 BFGS: 299 15:49:10 -843.147644 15.990461 BFGS: 300 15:49:10 -843.911585 16.241938 BFGS: 301 15:49:10 -844.712141 16.495963 BFGS: 302 15:49:10 -845.547682 16.731711 BFGS: 303 15:49:10 -846.413104 16.959589 BFGS: 304 15:49:10 -847.298756 17.137190 BFGS: 305 15:49:10 -848.191802 17.292497 BFGS: 306 15:49:10 -849.071996 17.356617 BFGS: 307 15:49:10 -849.928637 17.392502 BFGS: 308 15:49:10 -850.747599 17.299562 BFGS: 309 15:49:10 -851.530862 17.200463 BFGS: 310 15:49:10 -852.269934 16.950092 BFGS: 311 15:49:10 -852.977075 16.723323 BFGS: 312 15:49:11 -853.649836 16.367091 BFGS: 313 15:49:11 -854.305695 16.022791 BFGS: 314 15:49:11 -854.950802 15.615324 BFGS: 315 15:49:11 -855.600686 15.196800 BFGS: 316 15:49:11 -856.264596 15.078397 BFGS: 317 15:49:11 -856.950534 15.153976 BFGS: 318 15:49:11 -857.663649 15.402986 BFGS: 319 15:49:11 -858.409051 15.604103 BFGS: 320 15:49:11 -859.145982 15.761387 BFGS: 321 15:49:11 -859.856886 15.871114 BFGS: 322 15:49:11 -860.566039 15.938614 BFGS: 323 15:49:11 -861.262985 15.973947 BFGS: 324 15:49:11 -861.969151 15.975061 BFGS: 325 15:49:11 -862.670799 15.947475 BFGS: 326 15:49:11 -863.385233 15.896470 BFGS: 327 15:49:11 -864.103212 15.816232 BFGS: 328 15:49:11 -864.831874 15.724120 BFGS: 329 15:49:12 -865.571547 15.599500 BFGS: 330 15:49:12 -866.318919 15.479580 BFGS: 331 15:49:12 -867.081726 15.320067 BFGS: 332 15:49:12 -867.850357 15.170247 BFGS: 333 15:49:12 -868.635592 14.983506 BFGS: 334 15:49:12 -869.425889 14.811357 BFGS: 335 15:49:12 -870.231468 14.613218 BFGS: 336 15:49:12 -871.043546 14.422940 BFGS: 337 15:49:12 -871.865723 14.219604 BFGS: 338 15:49:12 -872.693364 14.014678 BFGS: 339 15:49:12 -873.530370 13.801330 BFGS: 340 15:49:12 -874.370634 13.589574 BFGS: 341 15:49:12 -875.213937 13.375008 BFGS: 342 15:49:12 -876.056704 13.160495 BFGS: 343 15:49:12 -876.901652 12.941957 BFGS: 344 15:49:13 -877.708538 12.738146 BFGS: 345 15:49:13 -878.486838 12.538231 BFGS: 346 15:49:13 -879.235829 12.348047 BFGS: 347 15:49:13 -879.981449 12.160576 BFGS: 348 15:49:13 -880.739988 11.969898 BFGS: 349 15:49:13 -881.530990 11.771591 BFGS: 350 15:49:13 -882.382506 11.556774 BFGS: 351 15:49:13 -883.322592 11.318338 BFGS: 352 15:49:13 -884.300187 11.066191 BFGS: 353 15:49:13 -885.303653 11.350085 BFGS: 354 15:49:13 -886.319544 11.646711 BFGS: 355 15:49:13 -887.359958 11.918646 BFGS: 356 15:49:13 -888.464060 12.098786 BFGS: 357 15:49:13 -889.534023 12.143612 BFGS: 358 15:49:13 -890.615182 12.079761 BFGS: 359 15:49:13 -891.704910 11.967893 BFGS: 360 15:49:14 -892.796340 11.823072 BFGS: 361 15:49:14 -893.882188 11.666892 BFGS: 362 15:49:14 -894.958831 11.491573 BFGS: 363 15:49:14 -896.022781 11.308191 BFGS: 364 15:49:14 -897.070515 11.108334 BFGS: 365 15:49:14 -898.100361 10.901642 BFGS: 366 15:49:14 -899.110569 10.676907 BFGS: 367 15:49:15 -900.099985 10.445278 BFGS: 368 15:49:15 -901.067825 10.199097 BFGS: 369 15:49:15 -902.014771 9.946202 BFGS: 370 15:49:15 -902.939199 9.681085 BFGS: 371 15:49:15 -903.842590 9.409030 BFGS: 372 15:49:15 -904.724410 9.125385 BFGS: 373 15:49:15 -905.584010 8.838930 BFGS: 374 15:49:15 -906.422639 8.541907 BFGS: 375 15:49:15 -907.240539 8.240108 BFGS: 376 15:49:15 -908.037586 7.928837 BFGS: 377 15:49:15 -908.813840 7.616079 BFGS: 378 15:49:15 -909.569452 7.293699 BFGS: 379 15:49:16 -910.304868 6.977508 BFGS: 380 15:49:16 -911.018921 6.645630 BFGS: 381 15:49:16 -911.709396 6.320119 BFGS: 382 15:49:16 -912.379092 5.984674 BFGS: 383 15:49:16 -913.026797 5.653502 BFGS: 384 15:49:16 -913.655597 5.517666 BFGS: 385 15:49:16 -914.266682 5.584055 BFGS: 386 15:49:16 -914.862788 5.646677 BFGS: 387 15:49:16 -915.441513 5.707834 BFGS: 388 15:49:16 -916.003101 5.765518 BFGS: 389 15:49:16 -916.548312 5.820595 BFGS: 390 15:49:16 -917.077350 5.875676 BFGS: 391 15:49:16 -917.591569 5.926006 BFGS: 392 15:49:17 -918.092043 5.980797 BFGS: 393 15:49:17 -918.579504 6.028865 BFGS: 394 15:49:17 -919.055325 6.072579 BFGS: 395 15:49:17 -919.521171 6.119246 BFGS: 396 15:49:17 -919.977881 6.164782 BFGS: 397 15:49:17 -920.426820 6.213125 BFGS: 398 15:49:17 -920.867962 6.257758 BFGS: 399 15:49:17 -921.302260 6.307091 BFGS: 400 15:49:17 -921.728533 6.355234 BFGS: 401 15:49:17 -922.146388 6.404834 BFGS: 402 15:49:17 -922.554741 6.458382 BFGS: 403 15:49:17 -922.943556 6.512772 BFGS: 404 15:49:17 -923.312252 6.561662 BFGS: 405 15:49:18 -923.661150 6.608000 BFGS: 406 15:49:18 -923.991620 6.652000 BFGS: 407 15:49:18 -924.318066 6.702923 BFGS: 408 15:49:18 -924.660531 6.758669 BFGS: 409 15:49:18 -925.047833 6.830942 BFGS: 410 15:49:18 -925.423847 6.904905 BFGS: 411 15:49:18 -925.739677 6.975825 BFGS: 412 15:49:18 -926.027871 7.042728 BFGS: 413 15:49:18 -926.300410 7.105535 BFGS: 414 15:49:18 -926.564232 7.163649 BFGS: 415 15:49:18 -926.821811 7.221425 BFGS: 416 15:49:18 -927.075326 7.274814 BFGS: 417 15:49:18 -927.325274 7.327413 BFGS: 418 15:49:18 -927.572265 7.378675 BFGS: 419 15:49:19 -927.817108 7.426800 BFGS: 420 15:49:19 -928.060065 7.475722 BFGS: 421 15:49:19 -928.301792 7.522915 BFGS: 422 15:49:19 -928.542159 7.569967 BFGS: 423 15:49:19 -928.781610 7.616707 BFGS: 424 15:49:19 -929.018687 7.660987 BFGS: 425 15:49:19 -929.253648 7.703733 BFGS: 426 15:49:19 -929.486421 7.745768 BFGS: 427 15:49:19 -929.717417 7.794626 BFGS: 428 15:49:19 -929.948374 7.830366 BFGS: 429 15:49:19 -930.177950 7.865044 BFGS: 430 15:49:19 -930.407144 7.893135 BFGS: 431 15:49:19 -930.636777 7.925587 BFGS: 432 15:49:19 -930.866369 7.954748 BFGS: 433 15:49:19 -931.095932 7.981728 BFGS: 434 15:49:19 -931.326478 8.003834 BFGS: 435 15:49:19 -931.557393 8.032056 BFGS: 436 15:49:20 -931.790754 8.048225 BFGS: 437 15:49:20 -932.023326 8.082382 BFGS: 438 15:49:20 -932.256644 8.112107 BFGS: 439 15:49:20 -932.498078 8.100907 BFGS: 440 15:49:20 -932.739738 8.106540 BFGS: 441 15:49:20 -932.984620 8.116124 BFGS: 442 15:49:20 -933.230811 8.127677 BFGS: 443 15:49:20 -933.478826 8.139670 BFGS: 444 15:49:20 -933.729840 8.148583 BFGS: 445 15:49:20 -933.983115 8.154683 BFGS: 446 15:49:20 -934.238731 8.158803 BFGS: 447 15:49:20 -934.497001 8.165584 BFGS: 448 15:49:20 -934.758871 8.166172 BFGS: 449 15:49:20 -935.023176 8.163579 BFGS: 450 15:49:20 -935.289837 8.158919 BFGS: 451 15:49:20 -935.558711 8.151985 BFGS: 452 15:49:21 -935.829797 8.142908 BFGS: 453 15:49:21 -936.103058 8.142952 BFGS: 454 15:49:21 -936.379754 8.129345 BFGS: 455 15:49:21 -936.657979 8.114086 BFGS: 456 15:49:21 -936.938595 8.099182 BFGS: 457 15:49:21 -937.221674 8.082007 BFGS: 458 15:49:21 -937.508562 8.064436 BFGS: 459 15:49:21 -937.799538 8.048358 BFGS: 460 15:49:21 -938.094596 8.021585 BFGS: 461 15:49:21 -938.393465 7.997453 BFGS: 462 15:49:21 -938.698134 7.981722 BFGS: 463 15:49:21 -939.006803 7.956437 BFGS: 464 15:49:21 -939.320927 7.928278 BFGS: 465 15:49:21 -939.641069 7.898811 BFGS: 466 15:49:21 -939.967570 7.868129 BFGS: 467 15:49:22 -940.300553 7.843516 BFGS: 468 15:49:22 -940.639802 7.815999 BFGS: 469 15:49:22 -940.985848 7.780415 BFGS: 470 15:49:22 -941.338792 7.742878 BFGS: 471 15:49:22 -941.699239 7.703656 BFGS: 472 15:49:22 -942.067204 7.662110 BFGS: 473 15:49:22 -942.443936 7.619157 BFGS: 474 15:49:22 -942.829728 7.571267 BFGS: 475 15:49:22 -943.226026 7.518608 BFGS: 476 15:49:22 -943.634218 7.463882 BFGS: 477 15:49:22 -944.055259 7.398556 BFGS: 478 15:49:22 -944.492128 7.324660 BFGS: 479 15:49:22 -944.946812 7.241501 BFGS: 480 15:49:22 -945.422302 7.140782 BFGS: 481 15:49:22 -945.921957 7.027336 BFGS: 482 15:49:22 -946.423529 6.892693 BFGS: 483 15:49:22 -946.917844 6.744119 BFGS: 484 15:49:23 -947.401112 6.577324 BFGS: 485 15:49:23 -947.869274 6.395520 BFGS: 486 15:49:23 -948.319598 6.197753 BFGS: 487 15:49:23 -948.748580 5.986202 BFGS: 488 15:49:23 -949.157144 5.760126 BFGS: 489 15:49:23 -949.544491 5.531659 BFGS: 490 15:49:23 -949.913063 5.283669 BFGS: 491 15:49:23 -950.264494 5.264574 BFGS: 492 15:49:23 -950.605445 5.320946 BFGS: 493 15:49:23 -950.931581 5.308360 BFGS: 494 15:49:23 -951.253552 5.344400 BFGS: 495 15:49:23 -951.564147 5.290854 BFGS: 496 15:49:23 -951.873819 5.290765 BFGS: 497 15:49:23 -952.174344 5.199964 BFGS: 498 15:49:23 -952.475946 5.161510 BFGS: 499 15:49:23 -952.769922 5.035523 BFGS: 500 15:49:24 -953.066629 4.964610 BFGS: 501 15:49:24 -953.356417 4.808460 BFGS: 502 15:49:24 -953.649088 4.716389 BFGS: 503 15:49:24 -953.935037 4.533950 BFGS: 504 15:49:24 -954.223293 4.438858 BFGS: 505 15:49:24 -954.504454 4.236113 BFGS: 506 15:49:24 -954.787206 4.155720 BFGS: 507 15:49:24 -955.062041 3.944821 BFGS: 508 15:49:24 -955.336453 3.901659 BFGS: 509 15:49:24 -955.601192 3.691022 BFGS: 510 15:49:24 -955.862600 3.725074 BFGS: 511 15:49:24 -956.112836 3.729737 BFGS: 512 15:49:24 -956.355953 3.794151 BFGS: 513 15:49:25 -956.586914 3.846605 BFGS: 514 15:49:25 -956.806639 3.962749 BFGS: 515 15:49:25 -957.015357 4.016450 BFGS: 516 15:49:25 -957.210364 4.152741 BFGS: 517 15:49:25 -957.394122 4.219371 BFGS: 518 15:49:25 -957.564214 4.358087 BFGS: 519 15:49:25 -957.722980 4.429880 BFGS: 520 15:49:25 -957.868015 4.557359 BFGS: 521 15:49:25 -958.002613 4.695770 BFGS: 522 15:49:26 -958.126546 4.839144 BFGS: 523 15:49:26 -958.241516 5.074809 BFGS: 524 15:49:26 -958.347396 5.202842 BFGS: 525 15:49:26 -958.446349 5.427332 BFGS: 526 15:49:26 -958.538890 5.535729 BFGS: 527 15:49:26 -958.626351 5.744775 BFGS: 528 15:49:26 -958.708782 5.833434 BFGS: 529 15:49:26 -958.788019 6.009441 BFGS: 530 15:49:26 -958.864511 6.097717 BFGS: 531 15:49:26 -958.939094 6.233116 BFGS: 532 15:49:26 -959.013152 6.320794 BFGS: 533 15:49:26 -959.087385 6.418280 BFGS: 534 15:49:26 -959.163259 6.493944 BFGS: 535 15:49:26 -959.242755 6.559877 BFGS: 536 15:49:26 -959.329328 6.609090 BFGS: 537 15:49:26 -959.427441 6.622074 BFGS: 538 15:49:26 -959.542129 6.608074 BFGS: 539 15:49:27 -959.677908 6.524994 BFGS: 540 15:49:27 -959.838850 6.398404 BFGS: 541 15:49:27 -960.026078 6.164795 BFGS: 542 15:49:27 -960.240955 5.872014 BFGS: 543 15:49:27 -960.466518 5.450779 BFGS: 544 15:49:27 -960.661114 5.096316 BFGS: 545 15:49:27 -960.842433 4.669642 BFGS: 546 15:49:27 -960.998522 4.353240 BFGS: 547 15:49:27 -961.145617 3.986758 BFGS: 548 15:49:27 -961.276057 3.944277 BFGS: 549 15:49:27 -961.399460 4.091716 BFGS: 550 15:49:27 -961.511056 4.156167 BFGS: 551 15:49:27 -961.615932 4.158657 BFGS: 552 15:49:27 -961.710401 4.087661 BFGS: 553 15:49:27 -961.798685 3.952640 BFGS: 554 15:49:27 -961.879114 3.744787 BFGS: 555 15:49:28 -961.957332 3.470867 BFGS: 556 15:49:28 -962.036375 3.106101 BFGS: 557 15:49:28 -962.130727 2.675357 BFGS: 558 15:49:28 -962.257895 2.721797 BFGS: 559 15:49:28 -962.402917 2.639128 BFGS: 560 15:49:28 -962.541538 2.965947 BFGS: 561 15:49:28 -962.638955 2.898364 BFGS: 562 15:49:28 -962.726873 2.756462 BFGS: 563 15:49:28 -962.812408 2.597527 BFGS: 564 15:49:28 -962.893021 2.335381 BFGS: 565 15:49:28 -962.963664 2.144472 BFGS: 566 15:49:28 -963.027448 1.921015 BFGS: 567 15:49:28 -963.087257 1.743501 BFGS: 568 15:49:28 -963.146474 1.546453 BFGS: 569 15:49:28 -963.205422 1.361615 BFGS: 570 15:49:28 -963.264894 1.166080 BFGS: 571 15:49:28 -963.323524 0.976521 BFGS: 572 15:49:29 -963.381463 0.769788 BFGS: 573 15:49:29 -963.437751 0.673896 BFGS: 574 15:49:29 -963.490796 0.713324 BFGS: 575 15:49:29 -963.537686 0.763036 BFGS: 576 15:49:29 -963.570992 0.832623 BFGS: 577 15:49:29 -963.585505 0.859625 BFGS: 578 15:49:29 -963.605797 0.905226 BFGS: 579 15:49:29 -963.614668 0.932306 BFGS: 580 15:49:29 -963.629051 0.983279 BFGS: 581 15:49:29 -963.641287 1.046344 BFGS: 582 15:49:29 -963.667696 1.154376 BFGS: 583 15:49:29 -963.689812 1.235448 BFGS: 584 15:49:29 -963.712940 1.297460 BFGS: 585 15:49:29 -963.738832 1.346187 BFGS: 586 15:49:29 -963.768482 1.387034 BFGS: 587 15:49:29 -963.801620 1.417816 BFGS: 588 15:49:29 -963.838163 1.443301 BFGS: 589 15:49:30 -963.878018 1.459990 BFGS: 590 15:49:30 -963.920358 1.471796 BFGS: 591 15:49:30 -963.964136 1.478628 BFGS: 592 15:49:30 -964.010179 1.482327 BFGS: 593 15:49:30 -964.058045 1.488040 BFGS: 594 15:49:30 -964.106987 1.487164 BFGS: 595 15:49:30 -964.156765 1.483990 BFGS: 596 15:49:30 -964.207594 1.535977 BFGS: 597 15:49:30 -964.258919 1.597203 BFGS: 598 15:49:30 -964.310670 1.656509 BFGS: 599 15:49:30 -964.362821 1.711267 BFGS: 600 15:49:30 -964.415269 1.763449 BFGS: 601 15:49:30 -964.468133 1.809237 BFGS: 602 15:49:30 -964.521381 1.850679 BFGS: 603 15:49:30 -964.574851 1.889060 BFGS: 604 15:49:30 -964.628454 1.921815 BFGS: 605 15:49:31 -964.682546 1.949035 BFGS: 606 15:49:31 -964.735419 1.977909 BFGS: 607 15:49:31 -964.788956 1.992530 BFGS: 608 15:49:31 -964.842554 2.007028 BFGS: 609 15:49:31 -964.895646 2.010053 BFGS: 610 15:49:31 -964.948121 2.008663 BFGS: 611 15:49:31 -964.999836 2.001089 BFGS: 612 15:49:31 -965.050489 1.984609 BFGS: 613 15:49:31 -965.100345 1.960670 BFGS: 614 15:49:31 -965.148827 1.932571 BFGS: 615 15:49:31 -965.196580 1.888657 BFGS: 616 15:49:31 -965.242387 1.839665 BFGS: 617 15:49:31 -965.286480 1.779879 BFGS: 618 15:49:31 -965.329260 1.704424 BFGS: 619 15:49:31 -965.370284 1.616094 BFGS: 620 15:49:31 -965.409615 1.510431 BFGS: 621 15:49:31 -965.446765 1.385593 BFGS: 622 15:49:32 -965.481980 1.235347 BFGS: 623 15:49:32 -965.514757 1.055650 BFGS: 624 15:49:32 -965.546103 0.823531 BFGS: 625 15:49:32 -965.575667 0.603198 BFGS: 626 15:49:32 -965.594616 0.631481 BFGS: 627 15:49:32 -965.614263 0.598730 BFGS: 628 15:49:32 -965.629070 0.522726 BFGS: 629 15:49:32 -965.641571 0.427195 BFGS: 630 15:49:32 -965.650566 0.410772 BFGS: 631 15:49:32 -965.656654 0.455568 BFGS: 632 15:49:32 -965.660071 0.475352 BFGS: 633 15:49:32 -965.667942 0.497266 BFGS: 634 15:49:32 -965.675067 0.512000 BFGS: 635 15:49:32 -965.701814 0.658930 BFGS: 636 15:49:32 -965.727477 0.745732 BFGS: 637 15:49:32 -965.752550 0.643471 BFGS: 638 15:49:33 -965.774003 0.487882 BFGS: 639 15:49:33 -965.790947 0.369249 BFGS: 640 15:49:33 -965.804946 0.291048 BFGS: 641 15:49:33 -965.816535 0.253168 BFGS: 642 15:49:33 -965.826057 0.216537 BFGS: 643 15:49:33 -965.833633 0.179217 BFGS: 644 15:49:33 -965.839292 0.148845 BFGS: 645 15:49:33 -965.842836 0.115368 BFGS: 646 15:49:33 -965.844395 0.071733 BFGS: 647 15:49:33 -965.844616 0.062844 BFGS: 648 15:49:33 -965.844951 0.043932 BFGS: 649 15:49:33 -965.845125 0.043019 BFGS: 650 15:49:33 -965.845263 0.037229 BFGS: 651 15:49:33 -965.845339 0.021092 BFGS: 652 15:49:33 -965.845375 0.010389 BFGS: 653 15:49:33 -965.845383 0.006026 BFGS: 654 15:49:34 -965.845386 0.003195 BFGS: 655 15:49:34 -965.845387 0.001836 BFGS: 656 15:49:34 -965.845387 0.000827 BFGS: 657 15:49:34 -965.845387 0.000426 BFGS: 658 15:49:34 -965.845387 0.000237 BFGS: 659 15:49:34 -965.845387 0.000123 BFGS: 660 15:49:34 -965.845387 0.000060 BFGS: 661 15:49:34 -965.845387 0.000034 BFGS: 662 15:49:34 -965.845387 0.000013 BFGS: 663 15:49:34 -965.845387 0.000004 BFGS: 664 15:49:34 -965.845387 0.000001 BFGS: 665 15:49:34 -965.845387 0.000000 BFGS: 666 15:49:34 -965.845387 0.000000 BFGS: 667 15:49:34 -965.845387 0.000000 BFGS: 668 15:49:34 -965.845387 0.000000 BFGS: 669 15:49:34 -965.845387 0.000000 BFGS: 670 15:49:35 -965.845387 0.000000 Minimization converged after 670 steps. Maximum force component: 4.06907436579704e-09 eV/Angstrom Maximum stress component: 2.3804367330417616e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[7.98143868e-01 5.83975518e-01 3.53835831e-01] [2.01856132e-01 5.83975518e-01 1.46164169e-01] [2.98143868e-01 8.39755177e-02 3.53835831e-01] [7.01856132e-01 8.39755177e-02 1.46164169e-01] [2.01856132e-01 4.16024482e-01 6.46164169e-01] [7.98143868e-01 4.16024482e-01 8.53835831e-01] [7.01856132e-01 9.16024482e-01 6.46164169e-01] [2.98143868e-01 9.16024482e-01 8.53835831e-01] [8.92576737e-01 8.70147210e-01 3.92503696e-01] [1.07423263e-01 8.70147210e-01 1.07496304e-01] [3.92576737e-01 3.70147210e-01 3.92503696e-01] [6.07423263e-01 3.70147210e-01 1.07496304e-01] [1.07423263e-01 1.29852790e-01 6.07496304e-01] [8.92576737e-01 1.29852790e-01 8.92503696e-01] [6.07423263e-01 6.29852790e-01 6.07496304e-01] [3.92576737e-01 6.29852790e-01 8.92503696e-01] [4.11742261e-16 6.38290543e-01 2.50000000e-01] [5.00000000e-01 1.38290543e-01 2.50000000e-01] [6.75097558e-16 3.61709457e-01 7.50000000e-01] [5.00000000e-01 8.61709457e-01 7.50000000e-01] [4.48123626e-16 9.55604851e-01 2.50000000e-01] [5.00000000e-01 4.55604851e-01 2.50000000e-01] [4.69487749e-16 4.43951486e-02 7.50000000e-01] [5.00000000e-01 5.44395149e-01 7.50000000e-01] [7.74882886e-01 2.84967736e-01 3.72522443e-01] [2.25117114e-01 2.84967736e-01 1.27477557e-01] [2.74882886e-01 7.84967736e-01 3.72522443e-01] [7.25117114e-01 7.84967736e-01 1.27477557e-01] [2.25117114e-01 7.15032264e-01 6.27477557e-01] [7.74882886e-01 7.15032264e-01 8.72522443e-01] [7.25117114e-01 2.15032264e-01 6.27477557e-01] [2.74882886e-01 2.15032264e-01 8.72522443e-01] [3.10634215e-01 2.79333059e-01 6.20780073e-01] [6.89365785e-01 2.79333059e-01 8.79219927e-01] [8.10634215e-01 7.79333059e-01 6.20780073e-01] [1.89365785e-01 7.79333059e-01 8.79219927e-01] [6.89365785e-01 7.20666941e-01 3.79219927e-01] [3.10634215e-01 7.20666941e-01 1.20780073e-01] [1.89365785e-01 2.20666941e-01 3.79219927e-01] [8.10634215e-01 2.20666941e-01 1.20780073e-01] [8.81665013e-01 9.07981236e-01 8.67390257e-01] [1.18334987e-01 9.07981236e-01 6.32609743e-01] [3.81665013e-01 4.07981236e-01 8.67390257e-01] [6.18334987e-01 4.07981236e-01 6.32609743e-01] [1.18334987e-01 9.20187642e-02 1.32609743e-01] [8.81665013e-01 9.20187642e-02 3.67390257e-01] [6.18334987e-01 5.92018764e-01 1.32609743e-01] [3.81665013e-01 5.92018764e-01 3.67390257e-01]] cellpar = Cell([[12.464947993053546, -2.9540372325863297e-15, -0.20241643923002572], [-1.7790377566280056e-15, 8.163086145557616, -1.2715242350618516e-14], [-2.1004758017101053, -8.08472991110883e-15, 2.830340695206526]]) forces = [[-3.85677140e-10 8.05883124e-11 -4.06907437e-09] [ 3.85677140e-10 8.05883124e-11 4.06907437e-09] [-3.85677140e-10 8.05883124e-11 -4.06907437e-09] [ 3.85677140e-10 8.05883124e-11 4.06907437e-09] [ 3.85677140e-10 -8.05883124e-11 4.06907437e-09] [-3.85677140e-10 -8.05883124e-11 -4.06907437e-09] [ 3.85677140e-10 -8.05883124e-11 4.06907437e-09] [-3.85677140e-10 -8.05883124e-11 -4.06907437e-09] [-3.96164141e-09 -5.91621356e-10 1.50329024e-09] [ 3.96164141e-09 -5.91621356e-10 -1.50329024e-09] [-3.96164141e-09 -5.91621356e-10 1.50329024e-09] [ 3.96164141e-09 -5.91621356e-10 -1.50329024e-09] [ 3.96164141e-09 5.91621356e-10 -1.50329024e-09] [-3.96164141e-09 5.91621356e-10 1.50329024e-09] [ 3.96164141e-09 5.91621356e-10 -1.50329024e-09] [-3.96164141e-09 5.91621356e-10 1.50329024e-09] [ 1.31311178e-25 -6.02519229e-10 9.38514904e-25] [ 1.31312407e-25 -6.02519229e-10 9.38514884e-25] [-1.31311178e-25 6.02519229e-10 -9.38514904e-25] [-1.31311799e-25 6.02519229e-10 -9.38514067e-25] [-1.82409786e-25 8.36623418e-10 -1.30316634e-24] [-1.82360621e-25 8.36623418e-10 -1.30316714e-24] [ 1.82413209e-25 -8.36623418e-10 1.30314864e-24] [ 1.82291789e-25 -8.36623418e-10 1.30316826e-24] [-1.43535985e-09 -2.80097484e-09 -2.67850628e-09] [ 1.43535985e-09 -2.80097484e-09 2.67850628e-09] [-1.43535985e-09 -2.80097484e-09 -2.67850628e-09] [ 1.43535985e-09 -2.80097484e-09 2.67850628e-09] [ 1.43535985e-09 2.80097484e-09 2.67850628e-09] [-1.43535985e-09 2.80097484e-09 -2.67850628e-09] [ 1.43535985e-09 2.80097484e-09 2.67850628e-09] [-1.43535985e-09 2.80097484e-09 -2.67850628e-09] [ 8.32626901e-10 3.28596602e-09 1.96678824e-09] [-8.32626901e-10 3.28596602e-09 -1.96678824e-09] [ 8.32626901e-10 3.28596602e-09 1.96678824e-09] [-8.32626901e-10 3.28596602e-09 -1.96678824e-09] [-8.32626901e-10 -3.28596602e-09 -1.96678824e-09] [ 8.32626901e-10 -3.28596602e-09 1.96678824e-09] [-8.32626901e-10 -3.28596602e-09 -1.96678824e-09] [ 8.32626901e-10 -3.28596602e-09 1.96678824e-09] [ 7.60562810e-10 3.69427104e-10 -9.02608246e-10] [-7.60562810e-10 3.69427104e-10 9.02608246e-10] [ 7.60562810e-10 3.69427104e-10 -9.02608246e-10] [-7.60562810e-10 3.69427104e-10 9.02608246e-10] [-7.60562810e-10 -3.69427104e-10 9.02608246e-10] [ 7.60562810e-10 -3.69427104e-10 -9.02608246e-10] [-7.60562810e-10 -3.69427104e-10 9.02608246e-10] [ 7.60562810e-10 -3.69427104e-10 -9.02608246e-10]] stress = [1.62839590e-10 6.33541053e-11 2.38043673e-10 1.46680128e-24 4.44085241e-11 1.71112784e-25] energy per atom = -20.121778901935716 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0