element(s): ['Al', 'O'] AFLOW prototype label: A2B3_oP20_60_d_cd Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0891', '0.68373983', '0.70309348', '0.95034198', '0.8903722', '0.24783707', '0.030580298', '0.15406758', '0.39315918', '0.10216084'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'O', 'O'] representative atom coordinates = [[0.8903722 0.24783707 0.0305803 ] [0. 0.95034198 0.25 ] [0.15406758 0.39315918 0.10216084]] spacegroup = 60 cell = [[7.0891, 0, 0], [0, 4.8471, 0], [0, 0, 4.9843]] ========================================= Step Time Energy fmax BFGS: 0 11:23:08 -264.921557 15.2518 BFGS: 1 11:23:08 -269.124914 15.5385 BFGS: 2 11:23:08 -271.651855 15.4653 BFGS: 3 11:23:08 -273.873560 15.3431 BFGS: 4 11:23:08 -275.968289 15.1982 BFGS: 5 11:23:08 -277.991179 15.0298 BFGS: 6 11:23:08 -279.968891 14.8471 BFGS: 7 11:23:08 -281.912673 14.6448 BFGS: 8 11:23:08 -283.829120 14.4355 BFGS: 9 11:23:08 -285.718449 14.1989 BFGS: 10 11:23:08 -287.584477 13.9393 BFGS: 11 11:23:08 -289.428138 13.6553 BFGS: 12 11:23:08 -291.253689 13.3562 BFGS: 13 11:23:08 -293.061909 13.0223 BFGS: 14 11:23:08 -294.857386 12.6668 BFGS: 15 11:23:08 -296.601433 12.2850 BFGS: 16 11:23:08 -298.297194 11.8994 BFGS: 17 11:23:08 -299.955639 11.4896 BFGS: 18 11:23:08 -301.578962 11.0777 BFGS: 19 11:23:08 -303.184710 10.6431 BFGS: 20 11:23:08 -304.780563 10.3869 BFGS: 21 11:23:08 -306.382325 10.2235 BFGS: 22 11:23:08 -307.972328 10.1440 BFGS: 23 11:23:09 -309.720437 10.0118 BFGS: 24 11:23:09 -311.589804 10.0593 BFGS: 25 11:23:09 -313.579375 10.1638 BFGS: 26 11:23:09 -315.696122 10.3174 BFGS: 27 11:23:09 -317.991592 10.5471 BFGS: 28 11:23:09 -320.369768 10.7545 BFGS: 29 11:23:09 -322.277222 10.7242 BFGS: 30 11:23:09 -324.164052 10.7675 BFGS: 31 11:23:09 -326.066631 10.8421 BFGS: 32 11:23:09 -328.120494 11.0828 BFGS: 33 11:23:09 -329.594323 10.7329 BFGS: 34 11:23:09 -331.328816 10.6571 BFGS: 35 11:23:09 -333.043667 10.6039 BFGS: 36 11:23:09 -334.702150 10.5178 BFGS: 37 11:23:09 -336.304687 10.8530 BFGS: 38 11:23:09 -337.841614 11.5524 BFGS: 39 11:23:09 -339.321197 12.2413 BFGS: 40 11:23:09 -340.749122 12.9303 BFGS: 41 11:23:09 -342.149234 13.6172 BFGS: 42 11:23:09 -343.541796 14.3152 BFGS: 43 11:23:09 -344.923392 15.1871 BFGS: 44 11:23:09 -346.226404 15.9906 BFGS: 45 11:23:10 -347.444597 16.7879 BFGS: 46 11:23:10 -348.607614 17.5668 BFGS: 47 11:23:10 -349.707490 18.3282 BFGS: 48 11:23:10 -350.766595 19.0694 BFGS: 49 11:23:10 -351.780332 19.7801 BFGS: 50 11:23:10 -352.755586 20.4309 BFGS: 51 11:23:10 -353.670924 20.9975 BFGS: 52 11:23:10 -354.516937 21.4424 BFGS: 53 11:23:10 -355.319914 21.7802 BFGS: 54 11:23:10 -356.093319 22.0234 BFGS: 55 11:23:10 -356.850789 22.1978 BFGS: 56 11:23:10 -357.604903 22.3160 BFGS: 57 11:23:10 -358.359706 22.5307 BFGS: 58 11:23:11 -359.138982 23.4550 BFGS: 59 11:23:11 -360.022263 24.2816 BFGS: 60 11:23:11 -361.028992 24.8218 BFGS: 61 11:23:11 -362.316290 25.2004 BFGS: 62 11:23:11 -363.625389 25.6066 BFGS: 63 11:23:11 -365.314173 25.4160 BFGS: 64 11:23:11 -367.279989 25.2620 BFGS: 65 11:23:11 -368.762995 25.0032 BFGS: 66 11:23:12 -370.401168 24.7754 BFGS: 67 11:23:12 -371.946824 24.3437 BFGS: 68 11:23:12 -373.216477 23.6159 BFGS: 69 11:23:12 -374.910833 23.2694 BFGS: 70 11:23:12 -376.605112 22.8792 BFGS: 71 11:23:12 -378.277249 22.4381 BFGS: 72 11:23:12 -379.891636 21.9462 BFGS: 73 11:23:12 -381.389047 21.3965 BFGS: 74 11:23:12 -382.668840 20.8319 BFGS: 75 11:23:12 -383.913973 20.3806 BFGS: 76 11:23:12 -385.181223 20.0334 BFGS: 77 11:23:12 -386.311349 19.7727 BFGS: 78 11:23:12 -387.470743 19.5680 BFGS: 79 11:23:12 -388.580776 19.3941 BFGS: 80 11:23:13 -389.680938 19.2381 BFGS: 81 11:23:13 -390.783093 19.0844 BFGS: 82 11:23:13 -391.896991 18.9172 BFGS: 83 11:23:13 -393.023639 18.7323 BFGS: 84 11:23:13 -394.160856 18.5309 BFGS: 85 11:23:13 -395.306511 18.3098 BFGS: 86 11:23:13 -396.459683 18.0585 BFGS: 87 11:23:13 -397.609436 17.7825 BFGS: 88 11:23:13 -398.748904 17.4826 BFGS: 89 11:23:13 -399.876109 17.1610 BFGS: 90 11:23:13 -400.983023 16.8312 BFGS: 91 11:23:13 -402.073250 16.4889 BFGS: 92 11:23:13 -403.142802 16.1470 BFGS: 93 11:23:13 -404.196904 15.7915 BFGS: 94 11:23:13 -405.238477 15.4303 BFGS: 95 11:23:13 -406.269139 15.0683 BFGS: 96 11:23:13 -407.293088 14.7086 BFGS: 97 11:23:13 -408.309890 14.3317 BFGS: 98 11:23:14 -409.320180 13.9654 BFGS: 99 11:23:14 -410.322792 13.5728 BFGS: 100 11:23:14 -411.311113 13.1933 BFGS: 101 11:23:14 -412.293708 12.8132 BFGS: 102 11:23:14 -413.235670 13.0810 BFGS: 103 11:23:15 -414.153717 13.3612 BFGS: 104 11:23:15 -415.070699 13.7327 BFGS: 105 11:23:15 -415.969715 14.1073 BFGS: 106 11:23:15 -416.860099 14.4713 BFGS: 107 11:23:16 -417.738059 14.8166 BFGS: 108 11:23:16 -418.621973 15.1572 BFGS: 109 11:23:16 -419.508302 15.4770 BFGS: 110 11:23:16 -420.406424 15.7669 BFGS: 111 11:23:16 -421.319618 16.0360 BFGS: 112 11:23:17 -422.243424 16.2573 BFGS: 113 11:23:17 -423.151500 16.4466 BFGS: 114 11:23:17 -424.048725 16.5912 BFGS: 115 11:23:17 -424.947233 16.6839 BFGS: 116 11:23:17 -425.880344 16.7014 BFGS: 117 11:23:17 -426.888047 16.6934 BFGS: 118 11:23:17 -427.949624 16.6339 BFGS: 119 11:23:18 -429.020532 16.6608 BFGS: 120 11:23:18 -430.277435 16.6241 BFGS: 121 11:23:18 -431.458457 16.7819 BFGS: 122 11:23:18 -432.932618 16.8116 BFGS: 123 11:23:19 -434.311862 16.9733 BFGS: 124 11:23:19 -435.826087 17.0842 BFGS: 125 11:23:19 -437.339874 17.2016 BFGS: 126 11:23:19 -438.878917 17.2942 BFGS: 127 11:23:20 -440.434701 17.4213 BFGS: 128 11:23:20 -441.986382 17.6548 BFGS: 129 11:23:20 -443.532747 17.8526 BFGS: 130 11:23:21 -445.073425 17.9897 BFGS: 131 11:23:21 -446.607668 18.0929 BFGS: 132 11:23:21 -448.142623 18.1281 BFGS: 133 11:23:22 -449.677845 18.1067 BFGS: 134 11:23:22 -451.213937 18.0389 BFGS: 135 11:23:22 -452.742532 17.9166 BFGS: 136 11:23:22 -454.282474 17.7390 BFGS: 137 11:23:23 -455.812151 17.5085 BFGS: 138 11:23:23 -457.353340 17.2222 BFGS: 139 11:23:23 -458.877953 16.8926 BFGS: 140 11:23:23 -460.427731 16.4962 BFGS: 141 11:23:24 -461.951589 16.0445 BFGS: 142 11:23:24 -463.515890 15.5140 BFGS: 143 11:23:24 -465.005814 14.9733 BFGS: 144 11:23:25 -466.654690 14.2755 BFGS: 145 11:23:25 -468.030933 13.6987 BFGS: 146 11:23:25 -469.821880 12.7502 BFGS: 147 11:23:25 -471.213215 12.0522 BFGS: 148 11:23:26 -472.841552 11.0921 BFGS: 149 11:23:26 -474.351003 11.1554 BFGS: 150 11:23:26 -475.937329 12.0341 BFGS: 151 11:23:26 -477.470939 12.5896 BFGS: 152 11:23:27 -479.029409 13.1475 BFGS: 153 11:23:27 -480.538190 13.3913 BFGS: 154 11:23:27 -482.039888 13.5253 BFGS: 155 11:23:28 -483.458609 13.2461 BFGS: 156 11:23:28 -484.794582 12.8041 BFGS: 157 11:23:28 -485.984152 11.7418 BFGS: 158 11:23:28 -487.065613 10.7135 BFGS: 159 11:23:29 -487.925887 9.4071 BFGS: 160 11:23:29 -488.645297 8.3721 BFGS: 161 11:23:29 -489.061495 8.9807 BFGS: 162 11:23:29 -489.260706 7.6781 BFGS: 163 11:23:30 -489.359982 8.3125 BFGS: 164 11:23:30 -489.523221 9.6450 BFGS: 165 11:23:30 -489.744001 10.1943 BFGS: 166 11:23:30 -489.991449 10.0098 BFGS: 167 11:23:31 -490.239128 8.9150 BFGS: 168 11:23:31 -490.416600 6.3830 BFGS: 169 11:23:31 -490.501676 5.0433 BFGS: 170 11:23:31 -490.567274 4.1413 BFGS: 171 11:23:32 -490.591675 3.9533 BFGS: 172 11:23:32 -490.623134 3.3309 BFGS: 173 11:23:32 -490.640481 2.9379 BFGS: 174 11:23:32 -490.651995 2.7142 BFGS: 175 11:23:33 -490.656338 2.5044 BFGS: 176 11:23:33 -490.658661 2.4282 BFGS: 177 11:23:33 -490.660770 2.3810 BFGS: 178 11:23:33 -490.664604 2.3585 BFGS: 179 11:23:34 -490.673617 2.3990 BFGS: 180 11:23:34 -490.696267 2.6084 BFGS: 181 11:23:34 -490.757392 3.3757 BFGS: 182 11:23:34 -490.850895 4.1374 BFGS: 183 11:23:35 -490.966033 4.8093 BFGS: 184 11:23:35 -491.090518 5.3576 BFGS: 185 11:23:35 -491.223469 5.8445 BFGS: 186 11:23:35 -491.363936 6.2717 BFGS: 187 11:23:36 -491.508538 6.6528 BFGS: 188 11:23:36 -491.659262 6.9993 BFGS: 189 11:23:36 -491.812383 7.3072 BFGS: 190 11:23:36 -491.968571 7.6779 BFGS: 191 11:23:36 -492.128743 8.0482 BFGS: 192 11:23:37 -492.291509 8.3530 BFGS: 193 11:23:37 -492.454403 8.6086 BFGS: 194 11:23:37 -492.619910 8.7933 BFGS: 195 11:23:38 -492.786512 8.8798 BFGS: 196 11:23:38 -492.947859 8.9401 BFGS: 197 11:23:38 -493.110754 8.9481 BFGS: 198 11:23:38 -493.274024 8.8861 BFGS: 199 11:23:39 -493.433931 8.7820 BFGS: 200 11:23:39 -493.588950 8.6623 BFGS: 201 11:23:39 -493.742880 8.5031 BFGS: 202 11:23:40 -493.891973 8.3323 BFGS: 203 11:23:40 -494.036869 8.1371 BFGS: 204 11:23:40 -494.173452 7.9762 BFGS: 205 11:23:40 -494.309706 7.7936 BFGS: 206 11:23:40 -494.442305 7.6131 BFGS: 207 11:23:40 -494.571217 7.4424 BFGS: 208 11:23:40 -494.696796 7.2726 BFGS: 209 11:23:41 -494.818730 7.1161 BFGS: 210 11:23:41 -494.937625 6.9695 BFGS: 211 11:23:41 -495.051681 6.9938 BFGS: 212 11:23:41 -495.163806 7.3101 BFGS: 213 11:23:41 -495.273828 7.6107 BFGS: 214 11:23:42 -495.380293 7.9013 BFGS: 215 11:23:42 -495.484391 8.1721 BFGS: 216 11:23:42 -495.587741 8.4384 BFGS: 217 11:23:42 -495.688266 8.6798 BFGS: 218 11:23:42 -495.785300 8.9129 BFGS: 219 11:23:42 -495.883059 9.1369 BFGS: 220 11:23:43 -495.975883 9.3484 BFGS: 221 11:23:43 -496.070050 9.5425 BFGS: 222 11:23:43 -496.163331 9.7410 BFGS: 223 11:23:43 -496.254259 9.9107 BFGS: 224 11:23:43 -496.344649 10.0708 BFGS: 225 11:23:44 -496.433988 10.2194 BFGS: 226 11:23:44 -496.519585 10.3676 BFGS: 227 11:23:44 -496.603254 10.5024 BFGS: 228 11:23:44 -496.682674 10.6234 BFGS: 229 11:23:45 -496.763039 10.7387 BFGS: 230 11:23:45 -496.839859 10.8410 BFGS: 231 11:23:45 -496.914236 10.9325 BFGS: 232 11:23:45 -496.986980 11.0154 BFGS: 233 11:23:46 -497.060895 11.0890 BFGS: 234 11:23:46 -497.135344 11.1522 BFGS: 235 11:23:46 -497.215260 11.2099 BFGS: 236 11:23:46 -497.295421 11.2634 BFGS: 237 11:23:47 -497.377080 11.2960 BFGS: 238 11:23:47 -497.463360 11.3268 BFGS: 239 11:23:47 -497.553591 11.3439 BFGS: 240 11:23:47 -497.643373 11.3485 BFGS: 241 11:23:47 -497.733393 11.3422 BFGS: 242 11:23:47 -497.822545 11.3259 BFGS: 243 11:23:47 -497.915040 11.3099 BFGS: 244 11:23:47 -498.033864 12.6099 BFGS: 245 11:23:47 -498.139454 12.6282 BFGS: 246 11:23:47 -498.244856 12.5997 BFGS: 247 11:23:47 -498.352785 12.5703 BFGS: 248 11:23:47 -498.465846 12.5154 BFGS: 249 11:23:48 -498.583775 12.4642 BFGS: 250 11:23:48 -498.709946 12.3958 BFGS: 251 11:23:48 -498.844613 12.3326 BFGS: 252 11:23:48 -498.988084 12.2613 BFGS: 253 11:23:48 -499.135993 12.2049 BFGS: 254 11:23:48 -499.299143 12.1295 BFGS: 255 11:23:48 -499.475771 12.0663 BFGS: 256 11:23:48 -499.668949 12.0067 BFGS: 257 11:23:48 -499.884321 11.9642 BFGS: 258 11:23:48 -500.124404 12.2321 BFGS: 259 11:23:48 -500.397385 12.6377 BFGS: 260 11:23:48 -500.723008 13.1286 BFGS: 261 11:23:48 -501.117393 13.7642 BFGS: 262 11:23:48 -501.618542 14.5755 BFGS: 263 11:23:48 -502.263302 15.7018 BFGS: 264 11:23:48 -503.120036 17.1276 BFGS: 265 11:23:48 -504.092085 18.7273 BFGS: 266 11:23:49 -505.090205 20.3329 BFGS: 267 11:23:49 -506.248713 21.8319 BFGS: 268 11:23:49 -507.480692 23.3832 BFGS: 269 11:23:49 -508.826429 24.8564 BFGS: 270 11:23:49 -510.237094 26.5188 BFGS: 271 11:23:49 -511.682116 28.1932 BFGS: 272 11:23:49 -513.061347 30.1807 BFGS: 273 11:23:49 -514.578419 32.1800 BFGS: 274 11:23:49 -516.269291 34.4850 BFGS: 275 11:23:49 -518.015493 36.6408 BFGS: 276 11:23:49 -519.165210 38.3198 BFGS: 277 11:23:49 -520.087695 39.3196 BFGS: 278 11:23:49 -521.008171 40.5935 BFGS: 279 11:23:49 -521.864202 41.3398 BFGS: 280 11:23:49 -522.784000 42.4346 BFGS: 281 11:23:49 -523.672940 43.1690 BFGS: 282 11:23:49 -524.591138 44.0246 BFGS: 283 11:23:49 -525.508402 44.8106 BFGS: 284 11:23:49 -526.434424 45.6110 BFGS: 285 11:23:50 -527.361274 46.3669 BFGS: 286 11:23:50 -528.297719 47.1256 BFGS: 287 11:23:50 -529.239312 47.8192 BFGS: 288 11:23:50 -530.189405 48.4731 BFGS: 289 11:23:50 -531.149982 49.0504 BFGS: 290 11:23:50 -532.121125 49.5421 BFGS: 291 11:23:50 -533.109037 49.9138 BFGS: 292 11:23:51 -534.108806 50.1408 BFGS: 293 11:23:51 -535.125473 50.1839 BFGS: 294 11:23:51 -536.155676 50.0513 BFGS: 295 11:23:51 -537.202323 49.6747 BFGS: 296 11:23:51 -538.264714 49.0771 BFGS: 297 11:23:51 -539.343485 48.1916 BFGS: 298 11:23:51 -540.431293 47.0650 BFGS: 299 11:23:51 -541.524996 45.6592 BFGS: 300 11:23:51 -542.601556 44.0794 BFGS: 301 11:23:51 -543.664831 42.2525 BFGS: 302 11:23:52 -544.652516 40.4025 BFGS: 303 11:23:52 -545.616840 38.3735 BFGS: 304 11:23:52 -546.454688 36.4814 BFGS: 305 11:23:52 -547.315642 34.2584 BFGS: 306 11:23:52 -547.968467 32.4495 BFGS: 307 11:23:52 -548.707674 30.1353 BFGS: 308 11:23:52 -549.261877 28.2799 BFGS: 309 11:23:52 -549.896149 27.9977 BFGS: 310 11:23:52 -550.486153 27.7387 BFGS: 311 11:23:52 -551.154718 27.3318 BFGS: 312 11:23:53 -551.824174 26.7038 BFGS: 313 11:23:53 -552.618484 25.9156 BFGS: 314 11:23:53 -553.483299 24.9083 BFGS: 315 11:23:53 -554.526681 23.6867 BFGS: 316 11:23:53 -555.720797 22.1938 BFGS: 317 11:23:53 -556.954369 20.6590 BFGS: 318 11:23:54 -558.041961 19.4536 BFGS: 319 11:23:54 -559.038466 19.6402 BFGS: 320 11:23:54 -559.971499 19.6298 BFGS: 321 11:23:54 -560.860495 19.4872 BFGS: 322 11:23:54 -561.713838 19.2440 BFGS: 323 11:23:54 -562.539313 18.9189 BFGS: 324 11:23:54 -563.338111 18.5492 BFGS: 325 11:23:55 -564.114672 18.0956 BFGS: 326 11:23:55 -564.870580 17.5922 BFGS: 327 11:23:55 -565.603319 17.0539 BFGS: 328 11:23:55 -566.315759 16.4533 BFGS: 329 11:23:55 -567.004206 15.8148 BFGS: 330 11:23:55 -567.669064 15.1252 BFGS: 331 11:23:55 -568.306717 14.3905 BFGS: 332 11:23:56 -568.915964 13.6087 BFGS: 333 11:23:56 -569.493394 12.7750 BFGS: 334 11:23:56 -570.038054 11.8670 BFGS: 335 11:23:56 -570.545055 10.9227 BFGS: 336 11:23:56 -571.011862 9.9414 BFGS: 337 11:23:56 -571.436283 8.9604 BFGS: 338 11:23:57 -571.816703 7.9582 BFGS: 339 11:23:57 -572.152292 6.9780 BFGS: 340 11:23:57 -572.442511 6.0087 BFGS: 341 11:23:57 -572.688758 5.0909 BFGS: 342 11:23:57 -572.890757 4.2281 BFGS: 343 11:23:58 -573.052010 3.4269 BFGS: 344 11:23:58 -573.175321 2.8414 BFGS: 345 11:23:58 -573.263590 2.2813 BFGS: 346 11:23:58 -573.322239 2.5069 BFGS: 347 11:23:58 -573.357553 2.7608 BFGS: 348 11:23:59 -573.377213 2.9657 BFGS: 349 11:23:59 -573.399194 3.1861 BFGS: 350 11:23:59 -573.422590 3.3710 BFGS: 351 11:23:59 -573.436947 3.3832 BFGS: 352 11:23:59 -573.444762 3.2996 BFGS: 353 11:24:00 -573.448874 3.1985 BFGS: 354 11:24:00 -573.450758 3.1246 BFGS: 355 11:24:00 -573.451813 3.1382 BFGS: 356 11:24:00 -573.452347 3.2043 BFGS: 357 11:24:00 -573.453239 3.3190 BFGS: 358 11:24:00 -573.453745 3.3586 BFGS: 359 11:24:01 -573.454149 3.3738 BFGS: 360 11:24:01 -573.454311 3.3748 BFGS: 361 11:24:01 -573.454405 3.3846 BFGS: 362 11:24:01 -573.454447 3.3997 BFGS: 363 11:24:01 -573.454469 3.4219 BFGS: 364 11:24:01 -573.454476 3.4333 BFGS: 365 11:24:01 -573.454483 3.4547 BFGS: 366 11:24:02 -573.454487 3.4611 BFGS: 367 11:24:02 -573.454508 3.4877 BFGS: 368 11:24:02 -573.454549 3.5194 BFGS: 369 11:24:02 -573.454670 3.5771 BFGS: 370 11:24:02 -573.454973 3.6649 BFGS: 371 11:24:02 -573.455778 3.8065 BFGS: 372 11:24:03 -573.457860 4.0243 BFGS: 373 11:24:03 -573.463250 4.3485 BFGS: 374 11:24:03 -573.476818 4.7821 BFGS: 375 11:24:03 -573.508928 5.2110 BFGS: 376 11:24:03 -573.573662 5.1807 BFGS: 377 11:24:03 -573.664599 3.8991 BFGS: 378 11:24:03 -573.732292 1.6280 BFGS: 379 11:24:03 -573.752774 0.2143 BFGS: 380 11:24:03 -573.754452 0.0414 BFGS: 381 11:24:04 -573.754496 0.0069 BFGS: 382 11:24:04 -573.754497 0.0010 BFGS: 383 11:24:04 -573.754497 0.0002 BFGS: 384 11:24:04 -573.754497 0.0000 BFGS: 385 11:24:04 -573.754497 0.0000 BFGS: 386 11:24:04 -573.754497 0.0000 BFGS: 387 11:24:04 -573.754497 0.0000 BFGS: 388 11:24:04 -573.754497 0.0000 BFGS: 389 11:24:04 -573.754497 0.0000 BFGS: 390 11:24:04 -573.754497 0.0000 Minimization converged after 390 steps. Maximum force component: 9.716939561825199e-09 eV/Angstrom Maximum stress component: 6.634046306079787e-10 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'] basis = [[8.46762275e-01 2.49474857e-01 1.00000000e+00] [6.53237725e-01 2.50525143e-01 5.00000000e-01] [1.53237725e-01 2.49474857e-01 5.00000000e-01] [3.46762275e-01 2.50525143e-01 2.92832425e-12] [1.53237725e-01 7.50525143e-01 2.92810221e-12] [3.46762275e-01 7.49474857e-01 5.00000000e-01] [8.46762275e-01 7.50525143e-01 5.00000000e-01] [6.53237725e-01 7.49474857e-01 1.00000000e+00] [1.25287895e-16 5.14610576e-12 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [1.25287895e-16 1.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [2.45555757e-02 3.29493695e-01 6.12301629e-12] [4.75444424e-01 1.70506305e-01 5.00000000e-01] [9.75444424e-01 3.29493695e-01 5.00000000e-01] [5.24555576e-01 1.70506305e-01 1.00000000e+00] [9.75444424e-01 6.70506305e-01 1.00000000e+00] [5.24555576e-01 8.29493695e-01 5.00000000e-01] [2.45555757e-02 6.70506305e-01 5.00000000e-01] [4.75444424e-01 8.29493695e-01 6.12297026e-12]] cellpar = Cell([[9.83503288633546, 1.4583513978125667e-34, 0.0], [1.2932155210630229e-34, 3.575055486012898, 0.0], [0.0, 0.0, 2.530006611517744]]) forces = [[ 1.69040390e-09 -2.02803559e-11 -1.81186715e-09] [-1.69040390e-09 2.02803559e-11 -1.81186715e-09] [-1.69040390e-09 -2.02803559e-11 1.81186715e-09] [ 1.69040390e-09 2.02803559e-11 1.81186715e-09] [-1.69040390e-09 2.02803559e-11 1.81186715e-09] [ 1.69040390e-09 -2.02803559e-11 1.81186715e-09] [ 1.69040390e-09 2.02803559e-11 -1.81186715e-09] [-1.69040390e-09 -2.02803559e-11 -1.81186715e-09] [-3.10636953e-43 -8.58746531e-09 0.00000000e+00] [ 3.10636953e-43 8.58746531e-09 0.00000000e+00] [ 3.10636953e-43 8.58746531e-09 0.00000000e+00] [-3.10636953e-43 -8.58746531e-09 0.00000000e+00] [-3.15085458e-10 -1.46767988e-09 -9.71693956e-09] [ 3.15085458e-10 1.46767988e-09 -9.71693956e-09] [ 3.15085458e-10 -1.46767988e-09 9.71693956e-09] [-3.15085458e-10 1.46767988e-09 9.71693956e-09] [ 3.15085458e-10 1.46767988e-09 9.71693956e-09] [-3.15085458e-10 -1.46767988e-09 9.71693956e-09] [-3.15085458e-10 1.46767988e-09 -9.71693956e-09] [ 3.15085458e-10 -1.46767988e-09 -9.71693956e-09]] stress = [ 2.19025409e-10 2.61831608e-10 -6.63404631e-10 0.00000000e+00 0.00000000e+00 -6.67139104e-45] energy per atom = -28.6877248584384 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B3_oP20_60_d_cd, while relaxed is A2B3_oI20_72_j_aj. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.