element(s): ['Al', 'O'] AFLOW prototype label: A2B3_mC20_12_2i_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9225', '0.24655903', '0.99797022', '152.4512', '0.29419729', '0.20388809', '0.65906542', '0.3169181', '0.051302439', '0.89070315', '0.23811337', '0.74311365', '0.3937345', '0.5672471'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'O', 'O', 'O'] representative atom coordinates = [[0.29419729 0. 0.20388809] [0.65906542 0. 0.3169181 ] [0.05130244 0. 0.89070315] [0.23811337 0. 0.74311365] [0.3937345 0. 0.5672471 ]] spacegroup = 12 cell = [[11.9225, 0, 0], [0, 2.9396, 0], [-10.54923779549, 0, 5.5030105237228]] ========================================= Step Time Energy fmax BFGS: 0 11:19:57 -217.251849 16.6843 BFGS: 1 11:19:57 -225.067495 10.7551 BFGS: 2 11:19:57 -229.760690 8.1848 BFGS: 3 11:19:58 -232.625775 8.1454 BFGS: 4 11:19:58 -234.429951 8.0705 BFGS: 5 11:19:58 -235.841404 7.4433 BFGS: 6 11:19:58 -237.087610 7.1137 BFGS: 7 11:19:59 -238.203177 6.5801 BFGS: 8 11:19:59 -239.297014 6.2121 BFGS: 9 11:19:59 -240.360434 5.7336 BFGS: 10 11:20:00 -241.409200 5.5465 BFGS: 11 11:20:00 -242.467439 5.4546 BFGS: 12 11:20:01 -243.537340 5.3647 BFGS: 13 11:20:01 -244.837568 5.6409 BFGS: 14 11:20:02 -246.351931 5.8784 BFGS: 15 11:20:03 -247.662042 5.6971 BFGS: 16 11:20:03 -248.672574 5.3068 BFGS: 17 11:20:04 -249.622147 5.6959 BFGS: 18 11:20:04 -250.620771 6.1924 BFGS: 19 11:20:04 -251.534392 6.8330 BFGS: 20 11:20:04 -252.416539 7.4750 BFGS: 21 11:20:04 -253.322558 7.7436 BFGS: 22 11:20:05 -254.362147 8.1294 BFGS: 23 11:20:05 -255.631551 8.9071 BFGS: 24 11:20:05 -256.827689 10.1012 BFGS: 25 11:20:05 -258.110759 10.5021 BFGS: 26 11:20:05 -259.425227 10.9158 BFGS: 27 11:20:05 -260.737076 11.3172 BFGS: 28 11:20:05 -262.065050 11.7683 BFGS: 29 11:20:06 -263.403392 12.2017 BFGS: 30 11:20:06 -264.780214 12.7632 BFGS: 31 11:20:06 -266.169221 13.1107 BFGS: 32 11:20:07 -267.498998 13.2682 BFGS: 33 11:20:07 -269.072365 13.8064 BFGS: 34 11:20:07 -270.704779 14.4016 BFGS: 35 11:20:08 -272.445980 14.9839 BFGS: 36 11:20:08 -274.337883 15.6076 BFGS: 37 11:20:09 -276.419498 16.2301 BFGS: 38 11:20:09 -278.750193 16.8254 BFGS: 39 11:20:09 -281.403650 17.3766 BFGS: 40 11:20:10 -284.484260 17.8328 BFGS: 41 11:20:10 -288.121804 18.1660 BFGS: 42 11:20:11 -292.479473 18.3704 BFGS: 43 11:20:11 -297.715390 19.7349 BFGS: 44 11:20:11 -303.997680 19.7226 BFGS: 45 11:20:12 -310.018962 17.2990 BFGS: 46 11:20:12 -313.357365 17.1471 BFGS: 47 11:20:13 -316.478882 17.3153 BFGS: 48 11:20:13 -319.591152 17.4838 BFGS: 49 11:20:14 -322.660918 17.5467 BFGS: 50 11:20:14 -325.723532 17.6223 BFGS: 51 11:20:14 -328.725559 17.6426 BFGS: 52 11:20:15 -331.706069 17.6831 BFGS: 53 11:20:15 -334.589458 17.6859 BFGS: 54 11:20:16 -337.284641 17.7416 BFGS: 55 11:20:16 -339.850529 20.2984 BFGS: 56 11:20:16 -342.287088 25.6521 BFGS: 57 11:20:17 -344.667086 27.7393 BFGS: 58 11:20:17 -347.108552 30.3982 BFGS: 59 11:20:18 -349.538045 32.5191 BFGS: 60 11:20:19 -351.902491 34.4717 BFGS: 61 11:20:19 -354.142392 36.0658 BFGS: 62 11:20:20 -356.144685 37.6332 BFGS: 63 11:20:20 -357.742529 38.7591 BFGS: 64 11:20:20 -359.151301 39.5830 BFGS: 65 11:20:21 -360.522567 40.1455 BFGS: 66 11:20:21 -361.906739 40.7766 BFGS: 67 11:20:22 -363.326302 41.2371 BFGS: 68 11:20:22 -364.792563 41.8998 BFGS: 69 11:20:22 -366.299421 42.3340 BFGS: 70 11:20:23 -367.839866 43.0504 BFGS: 71 11:20:23 -369.395611 43.5594 BFGS: 72 11:20:24 -370.951755 44.1312 BFGS: 73 11:20:24 -372.501114 44.5869 BFGS: 74 11:20:24 -374.045463 45.1722 BFGS: 75 11:20:25 -375.579856 45.4463 BFGS: 76 11:20:26 -377.108862 46.0740 BFGS: 77 11:20:26 -378.620972 45.9078 BFGS: 78 11:20:26 -380.131994 46.8578 BFGS: 79 11:20:27 -381.599990 45.7810 BFGS: 80 11:20:27 -383.083541 47.4361 BFGS: 81 11:20:28 -384.502779 45.8256 BFGS: 82 11:20:28 -385.957825 46.9569 BFGS: 83 11:20:28 -387.377742 46.0483 BFGS: 84 11:20:29 -388.855166 46.3288 BFGS: 85 11:20:29 -390.139160 45.8872 BFGS: 86 11:20:30 -391.316808 45.7289 BFGS: 87 11:20:30 -392.394750 45.4072 BFGS: 88 11:20:30 -393.422660 45.1032 BFGS: 89 11:20:31 -394.401051 44.7667 BFGS: 90 11:20:31 -395.356973 44.3756 BFGS: 91 11:20:32 -396.287953 44.0018 BFGS: 92 11:20:32 -397.215576 43.5528 BFGS: 93 11:20:33 -398.136527 43.1081 BFGS: 94 11:20:33 -399.063759 42.6371 BFGS: 95 11:20:33 -399.987767 42.2003 BFGS: 96 11:20:34 -400.926190 41.6817 BFGS: 97 11:20:34 -401.877560 41.1855 BFGS: 98 11:20:34 -402.851678 40.6456 BFGS: 99 11:20:35 -403.847909 40.1075 BFGS: 100 11:20:35 -404.873898 39.9857 BFGS: 101 11:20:35 -405.929561 40.6786 BFGS: 102 11:20:35 -407.018905 41.3739 BFGS: 103 11:20:35 -408.150121 42.0717 BFGS: 104 11:20:36 -409.339176 42.7725 BFGS: 105 11:20:36 -410.606088 43.4695 BFGS: 106 11:20:36 -411.990678 44.1163 BFGS: 107 11:20:36 -413.372776 44.6256 BFGS: 108 11:20:36 -414.767016 44.8239 BFGS: 109 11:20:36 -416.083038 44.9767 BFGS: 110 11:20:36 -417.462663 44.8268 BFGS: 111 11:20:36 -418.813960 44.6937 BFGS: 112 11:20:36 -420.236946 44.2846 BFGS: 113 11:20:36 -421.667710 43.9390 BFGS: 114 11:20:36 -423.171769 43.3620 BFGS: 115 11:20:36 -424.699631 42.8592 BFGS: 116 11:20:36 -426.297523 42.1522 BFGS: 117 11:20:37 -427.912901 41.5708 BFGS: 118 11:20:37 -429.595695 40.7736 BFGS: 119 11:20:37 -431.298631 40.1542 BFGS: 120 11:20:37 -433.070505 39.3452 BFGS: 121 11:20:37 -434.723073 38.8257 BFGS: 122 11:20:37 -436.301974 38.8967 BFGS: 123 11:20:37 -437.777535 40.2907 BFGS: 124 11:20:37 -439.225761 41.7276 BFGS: 125 11:20:37 -440.582899 42.9093 BFGS: 126 11:20:37 -441.980968 44.2277 BFGS: 127 11:20:37 -443.284064 45.0928 BFGS: 128 11:20:37 -444.729166 46.2243 BFGS: 129 11:20:37 -446.092560 46.7156 BFGS: 130 11:20:37 -447.688348 47.4192 BFGS: 131 11:20:38 -449.324560 47.5101 BFGS: 132 11:20:38 -451.204287 47.5449 BFGS: 133 11:20:38 -453.287627 47.0665 BFGS: 134 11:20:38 -455.552954 46.3648 BFGS: 135 11:20:38 -458.232944 45.3208 BFGS: 136 11:20:38 -460.939868 44.5757 BFGS: 137 11:20:38 -464.224180 43.5323 BFGS: 138 11:20:39 -467.492852 42.0819 BFGS: 139 11:20:39 -470.560799 40.5590 BFGS: 140 11:20:39 -473.335324 38.8083 BFGS: 141 11:20:40 -475.839552 37.1884 BFGS: 142 11:20:40 -478.150250 36.3754 BFGS: 143 11:20:41 -480.306999 35.6107 BFGS: 144 11:20:41 -482.338809 34.7524 BFGS: 145 11:20:42 -484.265995 33.7553 BFGS: 146 11:20:42 -486.117997 32.6736 BFGS: 147 11:20:42 -487.899248 31.5035 BFGS: 148 11:20:43 -489.641182 30.2578 BFGS: 149 11:20:43 -491.346148 28.9612 BFGS: 150 11:20:43 -493.039920 27.6109 BFGS: 151 11:20:44 -494.718492 26.2288 BFGS: 152 11:20:44 -496.411770 24.8050 BFGS: 153 11:20:44 -498.126723 23.3581 BFGS: 154 11:20:45 -499.878486 21.8965 BFGS: 155 11:20:45 -501.675342 20.4332 BFGS: 156 11:20:45 -503.533257 18.9850 BFGS: 157 11:20:45 -505.464033 17.5579 BFGS: 158 11:20:45 -507.480037 16.1688 BFGS: 159 11:20:46 -509.543346 15.4598 BFGS: 160 11:20:46 -511.468180 15.0795 BFGS: 161 11:20:46 -513.270524 14.6536 BFGS: 162 11:20:47 -514.976852 14.1142 BFGS: 163 11:20:47 -516.702151 13.3422 BFGS: 164 11:20:48 -518.470553 12.1719 BFGS: 165 11:20:48 -520.219600 10.5304 BFGS: 166 11:20:48 -521.725179 9.2354 BFGS: 167 11:20:49 -522.867462 8.6478 BFGS: 168 11:20:49 -523.781365 8.0823 BFGS: 169 11:20:49 -524.573593 7.5888 BFGS: 170 11:20:50 -525.281980 7.0975 BFGS: 171 11:20:50 -525.948337 6.6810 BFGS: 172 11:20:50 -526.577490 6.2826 BFGS: 173 11:20:51 -527.189604 6.1751 BFGS: 174 11:20:51 -527.783743 6.0649 BFGS: 175 11:20:51 -528.369027 5.9093 BFGS: 176 11:20:52 -528.942760 6.2459 BFGS: 177 11:20:52 -529.507642 6.6071 BFGS: 178 11:20:52 -530.057222 6.8278 BFGS: 179 11:20:53 -530.593728 6.9176 BFGS: 180 11:20:53 -531.107849 6.8628 BFGS: 181 11:20:53 -531.604210 6.6760 BFGS: 182 11:20:53 -532.082711 6.3664 BFGS: 183 11:20:54 -532.547627 5.9454 BFGS: 184 11:20:54 -532.993077 5.4181 BFGS: 185 11:20:54 -533.412054 5.0365 BFGS: 186 11:20:55 -533.791295 4.9061 BFGS: 187 11:20:55 -534.120490 4.6893 BFGS: 188 11:20:56 -534.379240 4.3077 BFGS: 189 11:20:56 -534.546829 3.8617 BFGS: 190 11:20:56 -534.607693 3.3669 BFGS: 191 11:20:56 -534.666663 3.1149 BFGS: 192 11:20:57 -534.757993 2.5978 BFGS: 193 11:20:57 -534.835467 2.5062 BFGS: 194 11:20:57 -534.906041 2.4407 BFGS: 195 11:20:58 -534.965796 2.3338 BFGS: 196 11:20:58 -535.012982 2.1572 BFGS: 197 11:20:58 -535.041394 1.7561 BFGS: 198 11:20:58 -535.065584 1.6230 BFGS: 199 11:20:58 -535.095124 1.7581 BFGS: 200 11:20:59 -535.170022 1.8430 BFGS: 201 11:20:59 -535.223089 1.4200 BFGS: 202 11:20:59 -535.256897 1.0405 BFGS: 203 11:20:59 -535.286892 1.1135 BFGS: 204 11:21:00 -535.304422 1.0098 BFGS: 205 11:21:00 -535.313806 0.7848 BFGS: 206 11:21:00 -535.318512 0.5958 BFGS: 207 11:21:00 -535.320236 0.5197 BFGS: 208 11:21:01 -535.321132 0.5093 BFGS: 209 11:21:01 -535.321773 0.5476 BFGS: 210 11:21:01 -535.322316 0.5881 BFGS: 211 11:21:02 -535.322776 0.5907 BFGS: 212 11:21:02 -535.323176 0.5783 BFGS: 213 11:21:02 -535.323473 0.5575 BFGS: 214 11:21:03 -535.323783 0.5563 BFGS: 215 11:21:03 -535.324192 0.5891 BFGS: 216 11:21:03 -535.325112 0.6324 BFGS: 217 11:21:04 -535.326738 0.6609 BFGS: 218 11:21:04 -535.329215 0.6543 BFGS: 219 11:21:04 -535.331419 0.5810 BFGS: 220 11:21:04 -535.332514 0.4871 BFGS: 221 11:21:05 -535.332860 0.4468 BFGS: 222 11:21:05 -535.333021 0.4412 BFGS: 223 11:21:05 -535.333141 0.4490 BFGS: 224 11:21:06 -535.333214 0.4511 BFGS: 225 11:21:06 -535.333615 0.4829 BFGS: 226 11:21:06 -535.333917 0.4927 BFGS: 227 11:21:07 -535.334803 0.5038 BFGS: 228 11:21:07 -535.336658 0.5058 BFGS: 229 11:21:07 -535.339658 0.4850 BFGS: 230 11:21:08 -535.342623 0.4387 BFGS: 231 11:21:08 -535.343849 0.3898 BFGS: 232 11:21:08 -535.344164 0.3672 BFGS: 233 11:21:08 -535.344284 0.3660 BFGS: 234 11:21:09 -535.344354 0.3932 BFGS: 235 11:21:09 -535.344358 0.3942 BFGS: 236 11:21:09 -535.344372 0.4079 BFGS: 237 11:21:10 -535.344380 0.4105 BFGS: 238 11:21:10 -535.344418 0.4194 BFGS: 239 11:21:10 -535.344510 0.4334 BFGS: 240 11:21:11 -535.344738 0.4542 BFGS: 241 11:21:11 -535.345342 0.4909 BFGS: 242 11:21:11 -535.346847 0.5379 BFGS: 243 11:21:11 -535.350418 0.6200 BFGS: 244 11:21:12 -535.357655 0.7322 BFGS: 245 11:21:12 -535.368688 0.6695 BFGS: 246 11:21:12 -535.376193 0.3671 BFGS: 247 11:21:12 -535.378650 0.0950 BFGS: 248 11:21:13 -535.378986 0.0069 BFGS: 249 11:21:13 -535.378999 0.0021 BFGS: 250 11:21:13 -535.378999 0.0003 BFGS: 251 11:21:13 -535.378999 0.0001 BFGS: 252 11:21:14 -535.378999 0.0000 BFGS: 253 11:21:14 -535.378999 0.0000 BFGS: 254 11:21:14 -535.378999 0.0000 BFGS: 255 11:21:15 -535.378999 0.0000 BFGS: 256 11:21:15 -535.378999 0.0000 BFGS: 257 11:21:15 -535.378999 0.0000 Minimization converged after 257 steps. Maximum force component: 5.73928545011574e-09 eV/Angstrom Maximum stress component: 3.9378779131791634e-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 = [[2.41047655e-01 6.48371013e-33 1.96628162e-01] [7.58952345e-01 1.91098825e-32 8.03371838e-01] [7.41047655e-01 5.00000000e-01 1.96628162e-01] [2.58952345e-01 5.00000000e-01 8.03371838e-01] [5.77247206e-01 9.89618915e-33 2.55985184e-01] [4.22752794e-01 9.55494125e-33 7.44014816e-01] [7.72472060e-02 5.00000000e-01 2.55985184e-01] [9.22752794e-01 5.00000000e-01 7.44014816e-01] [4.68888232e-02 0.00000000e+00 7.24592113e-01] [9.53111177e-01 1.53561556e-32 2.75407887e-01] [5.46888823e-01 5.00000000e-01 7.24592113e-01] [4.53111177e-01 5.00000000e-01 2.75407887e-01] [7.13163287e-02 3.41247902e-33 5.08663359e-01] [9.28683671e-01 1.43324119e-32 4.91336641e-01] [5.71316329e-01 5.00000000e-01 5.08663359e-01] [4.28683671e-01 5.00000000e-01 4.91336641e-01] [3.94272017e-01 5.45996643e-33 5.28757643e-01] [6.05727983e-01 1.77448909e-32 4.71242357e-01] [8.94272017e-01 5.00000000e-01 5.28757643e-01] [1.05727983e-01 5.00000000e-01 4.71242357e-01]] cellpar = Cell([[10.085961045416656, 1.0019042184921411e-17, 0.20371140149475775], [-6.775837275815925e-18, 2.2575141814096353, 1.1905469165720123e-17], [-8.654663705510648, 1.589967888841741e-17, 4.000749193791548]]) forces = [[-2.67762454e-09 -1.95867765e-26 -2.93931034e-09] [ 2.67762454e-09 1.95867765e-26 2.93931034e-09] [-2.67762454e-09 -1.95867765e-26 -2.93931034e-09] [ 2.67762454e-09 1.95867765e-26 2.93931034e-09] [ 5.73928545e-09 -4.77986204e-27 -1.67060094e-09] [-5.73928545e-09 4.77986204e-27 1.67060094e-09] [ 5.73928545e-09 -4.77986204e-27 -1.67060094e-09] [-5.73928545e-09 4.77986204e-27 1.67060094e-09] [ 1.55213528e-09 -1.31659129e-27 -4.55875890e-10] [-1.55213528e-09 1.31659129e-27 4.55875890e-10] [ 1.55213528e-09 -1.31659129e-27 -4.55875890e-10] [-1.55213528e-09 1.31659129e-27 4.55875890e-10] [-2.75975866e-09 -7.03731414e-28 2.91592840e-10] [ 2.75975866e-09 7.03731414e-28 -2.91592840e-10] [-2.75975866e-09 -7.03731414e-28 2.91592840e-10] [ 2.75975866e-09 7.03731414e-28 -2.91592840e-10] [-4.24002577e-09 -1.69074243e-26 -2.24961807e-09] [ 4.24002577e-09 1.69074243e-26 2.24961807e-09] [-4.24002577e-09 -1.69074243e-26 -2.24961807e-09] [ 4.24002577e-09 1.69074243e-26 2.24961807e-09]] stress = [-1.86261906e-10 -3.93787791e-10 2.11562152e-10 -2.27643961e-28 -7.31511566e-11 -4.94084942e-28] energy per atom = -26.768949963961553 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0