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 12:55:26 -51.852516 34.184322 BFGS: 1 12:55:26 -66.469746 26.519722 BFGS: 2 12:55:26 -73.309347 28.293784 BFGS: 3 12:55:26 -79.825150 27.995512 BFGS: 4 12:55:27 -85.933074 15.428436 BFGS: 5 12:55:27 -88.027307 15.157577 BFGS: 6 12:55:27 -90.695409 5.972679 BFGS: 7 12:55:27 -91.696310 5.957434 BFGS: 8 12:55:27 -92.472482 4.750343 BFGS: 9 12:55:27 -93.064855 5.061519 BFGS: 10 12:55:27 -93.644357 5.321622 BFGS: 11 12:55:27 -94.225698 5.628286 BFGS: 12 12:55:28 -94.802945 5.935248 BFGS: 13 12:55:28 -95.380747 6.233865 BFGS: 14 12:55:28 -95.967310 6.525723 BFGS: 15 12:55:28 -96.569064 6.795349 BFGS: 16 12:55:28 -97.190421 7.050152 BFGS: 17 12:55:28 -97.836586 7.291972 BFGS: 18 12:55:28 -98.514039 7.518837 BFGS: 19 12:55:28 -99.229108 7.734465 BFGS: 20 12:55:28 -99.988828 7.940117 BFGS: 21 12:55:28 -100.800648 8.135115 BFGS: 22 12:55:28 -101.673583 8.325822 BFGS: 23 12:55:28 -102.620833 8.507821 BFGS: 24 12:55:28 -103.658767 8.691913 BFGS: 25 12:55:28 -104.807407 8.869666 BFGS: 26 12:55:28 -106.091106 9.041084 BFGS: 27 12:55:28 -107.543813 9.210991 BFGS: 28 12:55:28 -109.211256 9.376679 BFGS: 29 12:55:28 -111.152658 9.542920 BFGS: 30 12:55:28 -113.434765 9.699474 BFGS: 31 12:55:29 -116.114139 9.981030 BFGS: 32 12:55:29 -119.187100 10.204579 BFGS: 33 12:55:29 -122.429675 10.188619 BFGS: 34 12:55:29 -125.115263 9.896485 BFGS: 35 12:55:29 -127.101270 9.854651 BFGS: 36 12:55:29 -128.843137 9.797301 BFGS: 37 12:55:29 -130.503049 9.710002 BFGS: 38 12:55:29 -132.139538 9.597337 BFGS: 39 12:55:29 -133.765609 9.457124 BFGS: 40 12:55:29 -135.364937 9.299703 BFGS: 41 12:55:29 -136.913265 9.120556 BFGS: 42 12:55:29 -138.388836 8.930571 BFGS: 43 12:55:29 -139.785483 8.760035 BFGS: 44 12:55:29 -141.111164 8.615127 BFGS: 45 12:55:29 -142.390061 8.486942 BFGS: 46 12:55:29 -143.645790 8.379594 BFGS: 47 12:55:29 -144.893758 8.294176 BFGS: 48 12:55:29 -146.143164 8.254878 BFGS: 49 12:55:29 -147.273329 10.138404 BFGS: 50 12:55:29 -148.724258 9.595247 BFGS: 51 12:55:29 -150.269272 10.204348 BFGS: 52 12:55:30 -151.736353 10.682502 BFGS: 53 12:55:30 -153.389933 10.118897 BFGS: 54 12:55:30 -154.978742 8.284263 BFGS: 55 12:55:30 -156.827157 8.563174 BFGS: 56 12:55:30 -158.738201 8.591614 BFGS: 57 12:55:30 -160.680986 8.825273 BFGS: 58 12:55:30 -162.630742 9.509546 BFGS: 59 12:55:30 -164.532089 10.347905 BFGS: 60 12:55:30 -166.222476 11.002413 BFGS: 61 12:55:30 -168.744217 10.641208 BFGS: 62 12:55:30 -171.093283 11.602831 BFGS: 63 12:55:30 -173.116703 12.627170 BFGS: 64 12:55:30 -175.721167 13.127488 BFGS: 65 12:55:30 -178.437197 13.569951 BFGS: 66 12:55:30 -181.335177 14.089541 BFGS: 67 12:55:30 -184.393217 14.649790 BFGS: 68 12:55:31 -187.587543 15.215180 BFGS: 69 12:55:31 -190.886737 15.767925 BFGS: 70 12:55:31 -194.235466 16.272716 BFGS: 71 12:55:31 -197.569704 16.698066 BFGS: 72 12:55:31 -200.823886 17.027903 BFGS: 73 12:55:31 -203.862547 17.233881 BFGS: 74 12:55:31 -206.819065 17.305444 BFGS: 75 12:55:31 -209.684406 17.309915 BFGS: 76 12:55:31 -212.477674 17.258928 BFGS: 77 12:55:31 -215.213383 17.189779 BFGS: 78 12:55:31 -217.942496 17.122440 BFGS: 79 12:55:31 -220.649255 17.070386 BFGS: 80 12:55:31 -223.419677 16.998437 BFGS: 81 12:55:32 -226.137046 16.941369 BFGS: 82 12:55:32 -228.900973 16.850916 BFGS: 83 12:55:32 -231.654476 16.662944 BFGS: 84 12:55:32 -234.341728 16.401247 BFGS: 85 12:55:33 -236.894777 18.738995 BFGS: 86 12:55:33 -239.281961 21.074061 BFGS: 87 12:55:33 -241.896732 21.908967 BFGS: 88 12:55:33 -244.489896 22.858957 BFGS: 89 12:55:33 -247.305219 23.043133 BFGS: 90 12:55:33 -250.366979 23.132418 BFGS: 91 12:55:33 -253.852029 22.343872 BFGS: 92 12:55:33 -257.690440 26.022165 BFGS: 93 12:55:33 -261.581063 25.890138 BFGS: 94 12:55:34 -265.857822 24.183438 BFGS: 95 12:55:34 -269.782342 25.084787 BFGS: 96 12:55:34 -273.489509 25.307482 BFGS: 97 12:55:34 -277.030982 25.560848 BFGS: 98 12:55:34 -280.475305 25.884364 BFGS: 99 12:55:34 -283.859973 26.281295 BFGS: 100 12:55:34 -287.201678 26.732199 BFGS: 101 12:55:34 -290.522442 27.199410 BFGS: 102 12:55:34 -293.831267 27.628778 BFGS: 103 12:55:34 -297.138498 27.936310 BFGS: 104 12:55:35 -300.450613 28.040492 BFGS: 105 12:55:35 -303.758894 27.852980 BFGS: 106 12:55:35 -307.040130 27.349705 BFGS: 107 12:55:35 -310.266305 26.550622 BFGS: 108 12:55:36 -313.405267 25.577252 BFGS: 109 12:55:36 -316.438016 24.574425 BFGS: 110 12:55:36 -319.356700 23.585341 BFGS: 111 12:55:36 -322.142404 22.797554 BFGS: 112 12:55:37 -324.822532 22.051379 BFGS: 113 12:55:37 -327.328132 22.269488 BFGS: 114 12:55:37 -329.077088 21.900443 BFGS: 115 12:55:37 -330.947469 22.875358 BFGS: 116 12:55:37 -332.520278 23.385026 BFGS: 117 12:55:37 -334.059279 23.909744 BFGS: 118 12:55:37 -335.587186 24.450947 BFGS: 119 12:55:37 -337.073837 25.004890 BFGS: 120 12:55:38 -338.585373 25.609499 BFGS: 121 12:55:38 -340.099201 26.266470 BFGS: 122 12:55:38 -341.659698 26.949870 BFGS: 123 12:55:38 -343.281194 27.683904 BFGS: 124 12:55:38 -345.012899 28.446101 BFGS: 125 12:55:38 -346.896660 29.750346 BFGS: 126 12:55:38 -348.954407 31.095647 BFGS: 127 12:55:38 -351.281870 32.395675 BFGS: 128 12:55:39 -353.807694 33.216920 BFGS: 129 12:55:39 -357.290096 37.928637 BFGS: 130 12:55:39 -361.388009 36.214659 BFGS: 131 12:55:39 -365.555753 35.084362 BFGS: 132 12:55:39 -369.484133 35.844884 BFGS: 133 12:55:39 -373.282044 32.955572 BFGS: 134 12:55:39 -377.116400 30.716795 BFGS: 135 12:55:39 -380.749790 28.459006 BFGS: 136 12:55:39 -384.365602 23.923983 BFGS: 137 12:55:40 -387.796237 21.393117 BFGS: 138 12:55:40 -390.799220 22.656507 BFGS: 139 12:55:40 -393.818708 23.876283 BFGS: 140 12:55:40 -396.757886 25.776227 BFGS: 141 12:55:40 -399.842598 27.737716 BFGS: 142 12:55:41 -403.108225 30.089760 BFGS: 143 12:55:41 -406.719428 32.103214 BFGS: 144 12:55:41 -410.615079 33.621248 BFGS: 145 12:55:41 -414.795928 34.018484 BFGS: 146 12:55:41 -418.871855 33.054946 BFGS: 147 12:55:41 -422.583522 30.661790 BFGS: 148 12:55:41 -426.087154 26.955886 BFGS: 149 12:55:42 -429.410931 23.304478 BFGS: 150 12:55:42 -432.615692 20.928758 BFGS: 151 12:55:42 -435.861693 22.000626 BFGS: 152 12:55:42 -438.411439 22.446735 BFGS: 153 12:55:43 -440.805644 22.694681 BFGS: 154 12:55:43 -443.067716 21.980598 BFGS: 155 12:55:43 -445.123108 20.952290 BFGS: 156 12:55:43 -447.065772 18.719605 BFGS: 157 12:55:44 -449.034202 22.531797 BFGS: 158 12:55:44 -451.037719 22.724624 BFGS: 159 12:55:44 -453.286878 23.997909 BFGS: 160 12:55:44 -455.770693 19.043231 BFGS: 161 12:55:45 -457.729092 16.981537 BFGS: 162 12:55:45 -460.546735 13.434139 BFGS: 163 12:55:45 -462.256381 13.868073 BFGS: 164 12:55:45 -464.327754 10.230788 BFGS: 165 12:55:45 -465.556441 10.584513 BFGS: 166 12:55:46 -466.685313 10.036557 BFGS: 167 12:55:46 -467.539464 9.403329 BFGS: 168 12:55:46 -468.615890 8.170432 BFGS: 169 12:55:46 -469.190887 6.085115 BFGS: 170 12:55:47 -469.441658 4.840464 BFGS: 171 12:55:47 -469.606653 4.298198 BFGS: 172 12:55:47 -469.717360 4.048903 BFGS: 173 12:55:48 -469.823300 3.811040 BFGS: 174 12:55:48 -469.886030 3.402840 BFGS: 175 12:55:48 -469.936451 3.358135 BFGS: 176 12:55:48 -469.968686 3.261967 BFGS: 177 12:55:49 -469.993702 3.370810 BFGS: 178 12:55:49 -470.009229 3.450921 BFGS: 179 12:55:49 -470.032171 3.624209 BFGS: 180 12:55:50 -470.041920 3.713524 BFGS: 181 12:55:50 -470.055633 3.729858 BFGS: 182 12:55:50 -470.066245 3.717859 BFGS: 183 12:55:51 -470.084244 3.616317 BFGS: 184 12:55:51 -470.099400 3.404565 BFGS: 185 12:55:51 -470.108172 3.114061 BFGS: 186 12:55:51 -470.110503 2.991833 BFGS: 187 12:55:52 -470.111447 2.921947 BFGS: 188 12:55:52 -470.111882 2.865205 BFGS: 189 12:55:52 -470.112075 2.829034 BFGS: 190 12:55:52 -470.112179 2.774396 BFGS: 191 12:55:53 -470.112194 2.772634 BFGS: 192 12:55:53 -470.112309 2.755137 BFGS: 193 12:55:53 -470.112395 2.741015 BFGS: 194 12:55:53 -470.112453 2.740665 BFGS: 195 12:55:54 -470.112469 2.750849 BFGS: 196 12:55:54 -470.112474 2.759311 BFGS: 197 12:55:55 -470.112476 2.766807 BFGS: 198 12:55:55 -470.112477 2.771083 BFGS: 199 12:55:55 -470.112477 2.775468 BFGS: 200 12:55:55 -470.112477 2.775787 BFGS: 201 12:55:56 -470.112477 2.778732 BFGS: 202 12:55:56 -470.112478 2.780776 BFGS: 203 12:55:57 -470.112480 2.785310 BFGS: 204 12:55:57 -470.112484 2.791697 BFGS: 205 12:55:57 -470.112495 2.802462 BFGS: 206 12:55:58 -470.112523 2.819498 BFGS: 207 12:55:59 -470.112597 2.847178 BFGS: 208 12:55:59 -470.112790 2.891679 BFGS: 209 12:55:59 -470.113296 2.963218 BFGS: 210 12:55:59 -470.114614 3.076882 BFGS: 211 12:56:00 -470.118028 3.252801 BFGS: 212 12:56:00 -470.126738 3.506310 BFGS: 213 12:56:00 -470.147931 3.816050 BFGS: 214 12:56:01 -470.191986 3.947312 BFGS: 215 12:56:01 -470.261703 3.349758 BFGS: 216 12:56:02 -470.328746 1.834261 BFGS: 217 12:56:02 -470.358526 0.469149 BFGS: 218 12:56:02 -470.361894 0.042116 BFGS: 219 12:56:03 -470.361938 0.009903 BFGS: 220 12:56:03 -470.361939 0.001392 BFGS: 221 12:56:03 -470.361939 0.000215 BFGS: 222 12:56:04 -470.361939 0.000022 BFGS: 223 12:56:04 -470.361939 0.000003 BFGS: 224 12:56:04 -470.361939 0.000000 BFGS: 225 12:56:04 -470.361939 0.000000 BFGS: 226 12:56:05 -470.361939 0.000000 BFGS: 227 12:56:05 -470.361939 0.000000 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.