element(s): ['B', 'O'] AFLOW prototype label: A2B3_hP15_144_2a_3a Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4043', '2.0178462', '0.52180519', '0.07382448', '0.0061185509', '0.73470083', '0.85220824', '0.22465747', '0.21392514', '0.08076893', '0.98619766', '0.5150001', '0.84881803', '0.11451784', '0.45672875', '0.19630761', '0.57850847'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'O', 'O', 'O'] representative atom coordinates = [[0.52180519 0.07382448 0.00611855] [0.73470083 0.85220824 0.22465747] [0.21392514 0.08076893 0.98619766] [0.5150001 0.84881803 0.11451784] [0.45672875 0.19630761 0.57850847]] spacegroup = 144 cell = [[4.4043, 0, 0], [-2.20215, 3.8142356858878, 0], [0, 0, 8.8872]] ========================================= Step Time Energy fmax BFGS: 0 13:36:13 -51.852516 34.1843 BFGS: 1 13:36:13 -66.469746 26.5197 BFGS: 2 13:36:13 -73.309347 28.2938 BFGS: 3 13:36:13 -79.825150 27.9955 BFGS: 4 13:36:13 -85.933074 15.4284 BFGS: 5 13:36:13 -88.027307 15.1576 BFGS: 6 13:36:14 -90.695409 5.9727 BFGS: 7 13:36:14 -91.696310 5.9574 BFGS: 8 13:36:14 -92.472482 4.7503 BFGS: 9 13:36:14 -93.064855 5.0615 BFGS: 10 13:36:14 -93.644357 5.3216 BFGS: 11 13:36:14 -94.225698 5.6283 BFGS: 12 13:36:14 -94.802945 5.9352 BFGS: 13 13:36:15 -95.380747 6.2339 BFGS: 14 13:36:15 -95.967310 6.5257 BFGS: 15 13:36:15 -96.569064 6.7953 BFGS: 16 13:36:15 -97.190421 7.0502 BFGS: 17 13:36:15 -97.836586 7.2920 BFGS: 18 13:36:15 -98.514039 7.5188 BFGS: 19 13:36:15 -99.229108 7.7345 BFGS: 20 13:36:15 -99.988828 7.9401 BFGS: 21 13:36:15 -100.800648 8.1351 BFGS: 22 13:36:16 -101.673583 8.3258 BFGS: 23 13:36:16 -102.620833 8.5078 BFGS: 24 13:36:16 -103.658767 8.6919 BFGS: 25 13:36:16 -104.807407 8.8697 BFGS: 26 13:36:16 -106.091106 9.0411 BFGS: 27 13:36:16 -107.543813 9.2110 BFGS: 28 13:36:16 -109.211256 9.3767 BFGS: 29 13:36:16 -111.152658 9.5429 BFGS: 30 13:36:17 -113.434765 9.6995 BFGS: 31 13:36:17 -116.114139 9.9810 BFGS: 32 13:36:17 -119.187100 10.2046 BFGS: 33 13:36:17 -122.429675 10.1886 BFGS: 34 13:36:17 -125.115263 9.8965 BFGS: 35 13:36:17 -127.101270 9.8547 BFGS: 36 13:36:17 -128.843137 9.7973 BFGS: 37 13:36:17 -130.503049 9.7100 BFGS: 38 13:36:18 -132.139538 9.5973 BFGS: 39 13:36:18 -133.765609 9.4571 BFGS: 40 13:36:18 -135.364937 9.2997 BFGS: 41 13:36:18 -136.913265 9.1206 BFGS: 42 13:36:18 -138.388836 8.9306 BFGS: 43 13:36:18 -139.785483 8.7600 BFGS: 44 13:36:18 -141.111164 8.6151 BFGS: 45 13:36:18 -142.390061 8.4869 BFGS: 46 13:36:19 -143.645790 8.3796 BFGS: 47 13:36:19 -144.893758 8.2942 BFGS: 48 13:36:19 -146.143164 8.2549 BFGS: 49 13:36:19 -147.273329 10.1384 BFGS: 50 13:36:19 -148.724258 9.5952 BFGS: 51 13:36:20 -150.269272 10.2043 BFGS: 52 13:36:20 -151.736353 10.6825 BFGS: 53 13:36:20 -153.389933 10.1189 BFGS: 54 13:36:20 -154.978742 8.2843 BFGS: 55 13:36:20 -156.827157 8.5632 BFGS: 56 13:36:20 -158.738201 8.5916 BFGS: 57 13:36:20 -160.680986 8.8253 BFGS: 58 13:36:21 -162.630742 9.5095 BFGS: 59 13:36:21 -164.532089 10.3479 BFGS: 60 13:36:21 -166.222476 11.0024 BFGS: 61 13:36:21 -168.744217 10.6412 BFGS: 62 13:36:21 -171.093283 11.6028 BFGS: 63 13:36:22 -173.116703 12.6272 BFGS: 64 13:36:22 -175.721167 13.1275 BFGS: 65 13:36:22 -178.437197 13.5700 BFGS: 66 13:36:22 -181.335177 14.0895 BFGS: 67 13:36:23 -184.393217 14.6498 BFGS: 68 13:36:23 -187.587543 15.2152 BFGS: 69 13:36:23 -190.886737 15.7679 BFGS: 70 13:36:23 -194.235466 16.2727 BFGS: 71 13:36:24 -197.569704 16.6981 BFGS: 72 13:36:24 -200.823886 17.0279 BFGS: 73 13:36:24 -203.862547 17.2339 BFGS: 74 13:36:24 -206.819065 17.3054 BFGS: 75 13:36:25 -209.684406 17.3099 BFGS: 76 13:36:25 -212.477674 17.2589 BFGS: 77 13:36:25 -215.213383 17.1898 BFGS: 78 13:36:26 -217.942496 17.1224 BFGS: 79 13:36:26 -220.649255 17.0704 BFGS: 80 13:36:26 -223.419677 16.9984 BFGS: 81 13:36:26 -226.137046 16.9414 BFGS: 82 13:36:27 -228.900973 16.8509 BFGS: 83 13:36:27 -231.654476 16.6629 BFGS: 84 13:36:27 -234.341728 16.4012 BFGS: 85 13:36:27 -236.894777 18.7390 BFGS: 86 13:36:27 -239.281961 21.0741 BFGS: 87 13:36:28 -241.896732 21.9090 BFGS: 88 13:36:28 -244.489896 22.8590 BFGS: 89 13:36:28 -247.305219 23.0431 BFGS: 90 13:36:28 -250.366979 23.1324 BFGS: 91 13:36:28 -253.852029 22.3439 BFGS: 92 13:36:28 -257.690440 26.0222 BFGS: 93 13:36:29 -261.581063 25.8901 BFGS: 94 13:36:29 -265.857822 24.1834 BFGS: 95 13:36:29 -269.782342 25.0848 BFGS: 96 13:36:30 -273.489509 25.3075 BFGS: 97 13:36:30 -277.030982 25.5608 BFGS: 98 13:36:30 -280.475305 25.8844 BFGS: 99 13:36:30 -283.859973 26.2813 BFGS: 100 13:36:31 -287.201678 26.7322 BFGS: 101 13:36:31 -290.522442 27.1994 BFGS: 102 13:36:31 -293.831267 27.6288 BFGS: 103 13:36:32 -297.138498 27.9363 BFGS: 104 13:36:32 -300.450613 28.0405 BFGS: 105 13:36:32 -303.758894 27.8530 BFGS: 106 13:36:32 -307.040130 27.3497 BFGS: 107 13:36:33 -310.266305 26.5506 BFGS: 108 13:36:33 -313.405267 25.5773 BFGS: 109 13:36:33 -316.438016 24.5744 BFGS: 110 13:36:33 -319.356700 23.5853 BFGS: 111 13:36:33 -322.142404 22.7976 BFGS: 112 13:36:33 -324.822532 22.0514 BFGS: 113 13:36:33 -327.328132 22.2695 BFGS: 114 13:36:33 -329.077088 21.9004 BFGS: 115 13:36:33 -330.947469 22.8754 BFGS: 116 13:36:34 -332.520278 23.3850 BFGS: 117 13:36:34 -334.059279 23.9097 BFGS: 118 13:36:34 -335.587186 24.4509 BFGS: 119 13:36:35 -337.073837 25.0049 BFGS: 120 13:36:35 -338.585373 25.6095 BFGS: 121 13:36:35 -340.099201 26.2665 BFGS: 122 13:36:36 -341.659698 26.9499 BFGS: 123 13:36:36 -343.281194 27.6839 BFGS: 124 13:36:36 -345.012899 28.4461 BFGS: 125 13:36:36 -346.896660 29.7503 BFGS: 126 13:36:37 -348.954407 31.0956 BFGS: 127 13:36:37 -351.281870 32.3957 BFGS: 128 13:36:37 -353.807694 33.2169 BFGS: 129 13:36:38 -357.290096 37.9286 BFGS: 130 13:36:38 -361.388009 36.2147 BFGS: 131 13:36:39 -365.555753 35.0844 BFGS: 132 13:36:40 -369.484133 35.8449 BFGS: 133 13:36:40 -373.282044 32.9556 BFGS: 134 13:36:41 -377.116400 30.7168 BFGS: 135 13:36:41 -380.749790 28.4590 BFGS: 136 13:36:41 -384.365602 23.9240 BFGS: 137 13:36:42 -387.796237 21.3931 BFGS: 138 13:36:42 -390.799220 22.6565 BFGS: 139 13:36:42 -393.818708 23.8763 BFGS: 140 13:36:43 -396.757886 25.7762 BFGS: 141 13:36:43 -399.842598 27.7377 BFGS: 142 13:36:43 -403.108225 30.0898 BFGS: 143 13:36:44 -406.719428 32.1032 BFGS: 144 13:36:44 -410.615079 33.6212 BFGS: 145 13:36:44 -414.795928 34.0185 BFGS: 146 13:36:45 -418.871855 33.0549 BFGS: 147 13:36:45 -422.583522 30.6618 BFGS: 148 13:36:46 -426.087154 26.9559 BFGS: 149 13:36:46 -429.410931 23.3045 BFGS: 150 13:36:47 -432.615692 20.9288 BFGS: 151 13:36:47 -435.861693 22.0006 BFGS: 152 13:36:47 -438.411439 22.4467 BFGS: 153 13:36:48 -440.805644 22.6947 BFGS: 154 13:36:49 -443.067716 21.9806 BFGS: 155 13:36:49 -445.123108 20.9523 BFGS: 156 13:36:49 -447.065772 18.7196 BFGS: 157 13:36:50 -449.034202 22.5318 BFGS: 158 13:36:51 -451.037719 22.7246 BFGS: 159 13:36:51 -453.286878 23.9979 BFGS: 160 13:36:52 -455.770693 19.0432 BFGS: 161 13:36:52 -457.729092 16.9815 BFGS: 162 13:36:53 -460.546735 13.4341 BFGS: 163 13:36:53 -462.256381 13.8681 BFGS: 164 13:36:53 -464.327754 10.2308 BFGS: 165 13:36:54 -465.556441 10.5845 BFGS: 166 13:36:54 -466.685313 10.0366 BFGS: 167 13:36:55 -467.539464 9.4033 BFGS: 168 13:36:56 -468.615890 8.1704 BFGS: 169 13:36:56 -469.190887 6.0851 BFGS: 170 13:36:57 -469.441658 4.8405 BFGS: 171 13:36:58 -469.606653 4.2982 BFGS: 172 13:36:58 -469.717360 4.0489 BFGS: 173 13:36:59 -469.823300 3.8110 BFGS: 174 13:36:59 -469.886030 3.4028 BFGS: 175 13:36:59 -469.936451 3.3581 BFGS: 176 13:37:00 -469.968686 3.2620 BFGS: 177 13:37:00 -469.993702 3.3708 BFGS: 178 13:37:01 -470.009229 3.4509 BFGS: 179 13:37:01 -470.032171 3.6242 BFGS: 180 13:37:02 -470.041920 3.7135 BFGS: 181 13:37:02 -470.055633 3.7299 BFGS: 182 13:37:03 -470.066245 3.7179 BFGS: 183 13:37:03 -470.084244 3.6163 BFGS: 184 13:37:04 -470.099400 3.4046 BFGS: 185 13:37:04 -470.108172 3.1141 BFGS: 186 13:37:05 -470.110503 2.9918 BFGS: 187 13:37:05 -470.111447 2.9219 BFGS: 188 13:37:05 -470.111882 2.8652 BFGS: 189 13:37:06 -470.112075 2.8290 BFGS: 190 13:37:06 -470.112179 2.7744 BFGS: 191 13:37:06 -470.112194 2.7726 BFGS: 192 13:37:06 -470.112309 2.7551 BFGS: 193 13:37:06 -470.112395 2.7410 BFGS: 194 13:37:06 -470.112453 2.7407 BFGS: 195 13:37:06 -470.112469 2.7508 BFGS: 196 13:37:06 -470.112474 2.7593 BFGS: 197 13:37:07 -470.112476 2.7668 BFGS: 198 13:37:07 -470.112477 2.7711 BFGS: 199 13:37:08 -470.112477 2.7755 BFGS: 200 13:37:09 -470.112477 2.7758 BFGS: 201 13:37:09 -470.112477 2.7787 BFGS: 202 13:37:09 -470.112478 2.7808 BFGS: 203 13:37:10 -470.112480 2.7853 BFGS: 204 13:37:11 -470.112484 2.7917 BFGS: 205 13:37:11 -470.112495 2.8025 BFGS: 206 13:37:11 -470.112523 2.8195 BFGS: 207 13:37:12 -470.112597 2.8472 BFGS: 208 13:37:12 -470.112790 2.8917 BFGS: 209 13:37:13 -470.113296 2.9632 BFGS: 210 13:37:13 -470.114614 3.0769 BFGS: 211 13:37:13 -470.118028 3.2528 BFGS: 212 13:37:14 -470.126738 3.5063 BFGS: 213 13:37:15 -470.147931 3.8161 BFGS: 214 13:37:15 -470.191986 3.9473 BFGS: 215 13:37:16 -470.261703 3.3498 BFGS: 216 13:37:16 -470.328746 1.8343 BFGS: 217 13:37:17 -470.358526 0.4691 BFGS: 218 13:37:17 -470.361894 0.0421 BFGS: 219 13:37:18 -470.361938 0.0099 BFGS: 220 13:37:18 -470.361939 0.0014 BFGS: 221 13:37:19 -470.361939 0.0002 BFGS: 222 13:37:19 -470.361939 0.0000 BFGS: 223 13:37:19 -470.361939 0.0000 BFGS: 224 13:37:20 -470.361939 0.0000 BFGS: 225 13:37:20 -470.361939 0.0000 BFGS: 226 13:37:21 -470.361939 0.0000 BFGS: 227 13:37:21 -470.361939 0.0000 Minimization converged after 227 steps. Maximum force component: 4.165051339954569e-09 eV/Angstrom Maximum stress component: 5.214819666957991e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.68110947 0.15437022 0.98298299] [0.84562978 0.52673925 0.31631632] [0.47326075 0.31889053 0.64964965] [0.19340592 0.17896312 0.18100802] [0.82103688 0.0144428 0.51434135] [0.9855572 0.80659408 0.84767468] [0.57892973 0.91226307 0.24866217] [0.08773693 0.66666667 0.5819955 ] [0.33333333 0.42107027 0.91532883] [0.18349545 0.66666667 0.0819955 ] [0.33333333 0.51682878 0.41532883] [0.48317122 0.81650455 0.74866217] [0.33333333 0.03471555 0.41532883] [0.96528445 0.29861778 0.74866217] [0.70138222 0.66666667 0.0819955 ]] cellpar = Cell([[2.674895908315851, 3.825939121692022e-05, -1.106363154796361e-34], [-1.3374810877626553, 2.316508679384959, -1.734008953790043e-34], [-2.210767727406062e-34, -7.077400886029868e-34, 5.416339404239663]]) forces = [[-9.69590844e-10 3.62433174e-09 3.06224204e-09] [-2.65396793e-09 -2.65185617e-09 3.06224204e-09] [ 3.62355878e-09 -9.72475566e-10 3.06224204e-09] [ 1.44633850e-09 -2.55043207e-10 -7.03102429e-10] [-5.02295354e-10 1.38008749e-09 -7.03102429e-10] [-9.44043147e-10 -1.12504428e-09 -7.03102429e-10] [-1.11627746e-09 2.20613102e-09 -1.64072185e-09] [-1.35242678e-09 -2.06979015e-09 -1.64072185e-09] [ 2.46870424e-09 -1.36340875e-10 -1.64072185e-09] [-4.16505134e-09 -4.12790136e-11 -4.51109437e-10] [ 2.11827434e-09 -3.58640076e-09 -4.51109437e-10] [ 2.04677700e-09 3.62767978e-09 -4.51109437e-10] [-2.01901745e-09 3.34592701e-09 -2.67306881e-10] [-1.88814906e-09 -3.42148391e-09 -2.67306881e-10] [ 3.90716651e-09 7.55568970e-11 -2.67306881e-10]] stress = [ 1.13960956e-11 1.13960956e-11 -5.21481967e-10 2.68253724e-30 -3.83686864e-35 1.43912454e-26] energy per atom = -31.3574625846932 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B3_hP15_144_2a_3a, while relaxed is A2B3_hP15_152_c_2ab. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.