element(s): ['B', 'O'] AFLOW prototype label: A2B3_hP15_152_c_ac Parameter names: ['a', 'c/a', 'x1', '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: ['4.4022', '1.9793058', '0.82746302', '0.22148791', '0.82060557', '0.55755297', '0.12803996', '0.53686186', '0.46240814'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'O', 'O'] representative atom coordinates = [[0.82060557 0.59911766 0.8908863 ] [0.17253698 0. 0.33333333] [0.53686186 0.4088219 0.79574147]] spacegroup = 152 cell = [[4.4022, 0, 0], [-2.2011, 3.8124170325399, 0], [0, 0, 8.7133]] ========================================= Step Time Energy fmax BFGS: 0 14:48:55 -53.180495 34.5342 BFGS: 1 14:48:55 -67.600618 26.2116 BFGS: 2 14:48:55 -73.990433 34.1153 BFGS: 3 14:48:55 -82.339156 22.9075 BFGS: 4 14:48:55 -86.682553 14.3245 BFGS: 5 14:48:55 -90.524942 7.8707 BFGS: 6 14:48:55 -92.562971 3.3377 BFGS: 7 14:48:55 -93.413610 4.1523 BFGS: 8 14:48:55 -94.035640 4.6365 BFGS: 9 14:48:55 -94.611982 5.0482 BFGS: 10 14:48:55 -95.183123 5.4692 BFGS: 11 14:48:55 -95.759643 5.8479 BFGS: 12 14:48:55 -96.343092 6.2079 BFGS: 13 14:48:55 -96.944877 6.5394 BFGS: 14 14:48:55 -97.577671 6.8490 BFGS: 15 14:48:55 -98.253036 7.1232 BFGS: 16 14:48:55 -98.976434 7.3755 BFGS: 17 14:48:55 -99.753804 7.6129 BFGS: 18 14:48:55 -100.589887 7.8353 BFGS: 19 14:48:55 -101.489441 8.0406 BFGS: 20 14:48:55 -102.454900 8.2431 BFGS: 21 14:48:55 -103.489452 8.4352 BFGS: 22 14:48:55 -104.596240 8.6221 BFGS: 23 14:48:56 -105.781834 8.8208 BFGS: 24 14:48:56 -107.053190 9.0049 BFGS: 25 14:48:56 -108.411923 9.1983 BFGS: 26 14:48:56 -109.862782 9.4804 BFGS: 27 14:48:56 -111.402510 9.8171 BFGS: 28 14:48:56 -113.027387 10.1518 BFGS: 29 14:48:56 -114.725238 10.4717 BFGS: 30 14:48:56 -116.470724 10.7393 BFGS: 31 14:48:56 -118.210816 10.9251 BFGS: 32 14:48:56 -119.865776 10.9958 BFGS: 33 14:48:56 -121.399044 10.9580 BFGS: 34 14:48:56 -122.818256 10.8339 BFGS: 35 14:48:56 -124.157115 10.6651 BFGS: 36 14:48:56 -125.450568 10.4607 BFGS: 37 14:48:56 -126.722199 10.4588 BFGS: 38 14:48:56 -127.990773 10.5024 BFGS: 39 14:48:56 -129.264002 10.5558 BFGS: 40 14:48:56 -130.549505 10.6158 BFGS: 41 14:48:56 -131.848685 10.6782 BFGS: 42 14:48:56 -133.161223 10.7529 BFGS: 43 14:48:56 -134.482060 10.8318 BFGS: 44 14:48:56 -135.806574 10.9098 BFGS: 45 14:48:56 -137.129008 10.9829 BFGS: 46 14:48:56 -138.449633 11.0571 BFGS: 47 14:48:56 -139.767234 11.1219 BFGS: 48 14:48:56 -141.083624 11.1927 BFGS: 49 14:48:56 -142.397592 11.2562 BFGS: 50 14:48:56 -143.710656 11.3213 BFGS: 51 14:48:56 -145.023684 11.3845 BFGS: 52 14:48:56 -146.336422 11.5548 BFGS: 53 14:48:56 -147.649283 12.4513 BFGS: 54 14:48:57 -148.963053 13.3957 BFGS: 55 14:48:57 -150.275966 14.3801 BFGS: 56 14:48:57 -151.586743 15.4108 BFGS: 57 14:48:57 -152.895081 16.4903 BFGS: 58 14:48:57 -154.204148 17.6067 BFGS: 59 14:48:57 -155.512115 18.7719 BFGS: 60 14:48:57 -156.818416 19.9851 BFGS: 61 14:48:57 -158.124412 21.2418 BFGS: 62 14:48:57 -159.428125 22.5549 BFGS: 63 14:48:57 -160.730384 23.9196 BFGS: 64 14:48:57 -162.029931 25.3313 BFGS: 65 14:48:57 -163.326733 26.8026 BFGS: 66 14:48:57 -164.618171 28.3494 BFGS: 67 14:48:57 -165.905331 29.9593 BFGS: 68 14:48:57 -167.178428 31.6278 BFGS: 69 14:48:57 -168.430219 33.3657 BFGS: 70 14:48:57 -169.652821 35.1390 BFGS: 71 14:48:57 -170.854563 36.9558 BFGS: 72 14:48:57 -172.034886 38.7986 BFGS: 73 14:48:57 -173.200372 40.6826 BFGS: 74 14:48:57 -174.355686 42.5939 BFGS: 75 14:48:57 -175.506857 44.5379 BFGS: 76 14:48:57 -176.657768 46.5226 BFGS: 77 14:48:58 -177.807601 48.5291 BFGS: 78 14:48:58 -178.956517 50.5576 BFGS: 79 14:48:58 -180.108600 52.6236 BFGS: 80 14:48:58 -181.259887 54.7068 BFGS: 81 14:48:58 -182.417449 56.8335 BFGS: 82 14:48:58 -183.577320 58.9693 BFGS: 83 14:48:58 -184.743122 61.1309 BFGS: 84 14:48:58 -185.905356 63.2690 BFGS: 85 14:48:58 -187.071101 65.4456 BFGS: 86 14:48:58 -188.229299 67.5565 BFGS: 87 14:48:58 -189.389898 69.7328 BFGS: 88 14:48:58 -190.523908 71.7455 BFGS: 89 14:48:58 -191.658820 73.9075 BFGS: 90 14:48:58 -192.736274 75.7260 BFGS: 91 14:48:58 -193.817745 77.8660 BFGS: 92 14:48:58 -194.813440 79.4824 BFGS: 93 14:48:58 -195.806869 81.4269 BFGS: 94 14:48:58 -196.739623 83.0135 BFGS: 95 14:48:58 -197.657730 84.6906 BFGS: 96 14:48:59 -198.554347 86.2643 BFGS: 97 14:48:59 -199.444992 87.8316 BFGS: 98 14:48:59 -200.338794 89.4271 BFGS: 99 14:48:59 -201.231128 90.9791 BFGS: 100 14:48:59 -202.128106 93.1528 BFGS: 101 14:48:59 -203.026006 95.5679 BFGS: 102 14:48:59 -203.928515 98.1017 BFGS: 103 14:48:59 -204.832029 100.7438 BFGS: 104 14:48:59 -205.745031 103.5724 BFGS: 105 14:48:59 -206.679931 106.5775 BFGS: 106 14:48:59 -207.629043 109.6641 BFGS: 107 14:48:59 -208.549414 112.4651 BFGS: 108 14:48:59 -209.487153 114.9897 BFGS: 109 14:48:59 -210.462871 117.2911 BFGS: 110 14:48:59 -211.479035 119.4348 BFGS: 111 14:48:59 -212.530096 121.4507 BFGS: 112 14:49:00 -213.615697 123.3641 BFGS: 113 14:49:00 -214.738525 125.1846 BFGS: 114 14:49:00 -215.901907 126.9218 BFGS: 115 14:49:00 -217.113690 128.5517 BFGS: 116 14:49:00 -218.385723 130.0811 BFGS: 117 14:49:00 -219.725034 131.4826 BFGS: 118 14:49:00 -221.144272 132.7644 BFGS: 119 14:49:00 -222.661295 133.8849 BFGS: 120 14:49:00 -224.303365 134.7729 BFGS: 121 14:49:00 -226.119663 135.2576 BFGS: 122 14:49:00 -228.214354 135.0703 BFGS: 123 14:49:00 -230.852318 133.6323 BFGS: 124 14:49:00 -234.677117 134.0045 BFGS: 125 14:49:01 -241.224859 136.5348 BFGS: 126 14:49:01 -251.234998 129.4531 BFGS: 127 14:49:01 -258.546101 120.5157 BFGS: 128 14:49:01 -264.675774 112.8066 BFGS: 129 14:49:01 -270.335805 105.9039 BFGS: 130 14:49:01 -275.670019 99.5650 BFGS: 131 14:49:01 -280.744957 93.5615 BFGS: 132 14:49:01 -285.667541 88.7568 BFGS: 133 14:49:01 -290.492329 84.8774 BFGS: 134 14:49:01 -295.326905 80.6785 BFGS: 135 14:49:01 -300.288521 76.0439 BFGS: 136 14:49:01 -305.495003 70.8479 BFGS: 137 14:49:01 -311.087331 64.8669 BFGS: 138 14:49:02 -316.739842 58.4242 BFGS: 139 14:49:02 -321.988037 52.3306 BFGS: 140 14:49:02 -326.728644 46.9163 BFGS: 141 14:49:02 -331.194945 42.1364 BFGS: 142 14:49:02 -335.439194 37.9247 BFGS: 143 14:49:02 -339.584729 33.5851 BFGS: 144 14:49:02 -343.580403 31.8358 BFGS: 145 14:49:02 -346.520592 35.4366 BFGS: 146 14:49:02 -348.820087 39.9008 BFGS: 147 14:49:02 -351.245253 44.0654 BFGS: 148 14:49:02 -353.618869 47.8134 BFGS: 149 14:49:02 -355.814664 50.8200 BFGS: 150 14:49:02 -357.746014 52.5499 BFGS: 151 14:49:03 -359.637601 52.7163 BFGS: 152 14:49:03 -361.606524 51.1190 BFGS: 153 14:49:03 -363.768684 47.6527 BFGS: 154 14:49:03 -365.726369 43.5659 BFGS: 155 14:49:03 -367.552117 39.3552 BFGS: 156 14:49:03 -369.128795 35.3088 BFGS: 157 14:49:03 -370.378128 31.6941 BFGS: 158 14:49:03 -371.357384 28.5062 BFGS: 159 14:49:03 -372.173328 25.7528 BFGS: 160 14:49:03 -372.922410 23.3857 BFGS: 161 14:49:03 -373.676013 21.3710 BFGS: 162 14:49:03 -374.467291 19.6680 BFGS: 163 14:49:04 -375.300401 18.1641 BFGS: 164 14:49:04 -376.170303 17.9631 BFGS: 165 14:49:04 -377.069528 17.8523 BFGS: 166 14:49:04 -377.985008 17.5835 BFGS: 167 14:49:04 -378.908606 17.1973 BFGS: 168 14:49:04 -379.840582 16.7347 BFGS: 169 14:49:04 -380.810094 16.2327 BFGS: 170 14:49:04 -381.885642 15.7044 BFGS: 171 14:49:04 -383.127540 16.2992 BFGS: 172 14:49:04 -384.627191 16.7884 BFGS: 173 14:49:04 -386.591248 18.4062 BFGS: 174 14:49:04 -389.200622 21.2386 BFGS: 175 14:49:04 -391.766568 23.3446 BFGS: 176 14:49:05 -394.151585 24.1916 BFGS: 177 14:49:05 -396.372795 24.0720 BFGS: 178 14:49:05 -398.368733 23.2836 BFGS: 179 14:49:05 -400.209895 23.2087 BFGS: 180 14:49:05 -401.957253 23.8323 BFGS: 181 14:49:05 -403.712692 23.6743 BFGS: 182 14:49:05 -405.527492 22.6187 BFGS: 183 14:49:05 -407.386594 20.3662 BFGS: 184 14:49:05 -408.894699 16.7272 BFGS: 185 14:49:05 -409.568978 15.0061 BFGS: 186 14:49:05 -410.049077 15.5952 BFGS: 187 14:49:05 -410.404209 19.0531 BFGS: 188 14:49:06 -410.574442 18.5381 BFGS: 189 14:49:06 -410.660950 18.3108 BFGS: 190 14:49:06 -410.904229 16.6327 BFGS: 191 14:49:06 -411.010153 16.5682 BFGS: 192 14:49:06 -411.103278 15.9244 BFGS: 193 14:49:06 -411.144085 15.8172 BFGS: 194 14:49:06 -411.344709 15.6561 BFGS: 195 14:49:06 -411.511992 15.9676 BFGS: 196 14:49:06 -411.674995 16.8583 BFGS: 197 14:49:06 -411.735327 17.4905 BFGS: 198 14:49:06 -411.752025 17.6923 BFGS: 199 14:49:07 -411.764365 17.7648 BFGS: 200 14:49:07 -411.803158 17.8747 BFGS: 201 14:49:07 -411.891620 17.9724 BFGS: 202 14:49:07 -412.131227 18.0647 BFGS: 203 14:49:07 -412.744557 18.0338 BFGS: 204 14:49:07 -413.948611 17.5878 BFGS: 205 14:49:07 -415.464847 16.7257 BFGS: 206 14:49:07 -417.220058 16.2308 BFGS: 207 14:49:07 -419.085999 15.2734 BFGS: 208 14:49:07 -420.943609 13.4839 BFGS: 209 14:49:07 -422.716438 10.7649 BFGS: 210 14:49:07 -423.931543 8.3719 BFGS: 211 14:49:08 -424.669982 6.8304 BFGS: 212 14:49:08 -425.214786 5.5504 BFGS: 213 14:49:08 -425.602143 4.4612 BFGS: 214 14:49:08 -425.834998 3.7008 BFGS: 215 14:49:08 -425.930726 3.3707 BFGS: 216 14:49:08 -425.941149 3.0879 BFGS: 217 14:49:08 -425.944675 2.9126 BFGS: 218 14:49:08 -425.945198 2.8435 BFGS: 219 14:49:08 -425.945903 2.8637 BFGS: 220 14:49:08 -425.947101 2.8304 BFGS: 221 14:49:08 -425.951273 2.8282 BFGS: 222 14:49:08 -425.961971 2.8121 BFGS: 223 14:49:09 -425.988994 2.8456 BFGS: 224 14:49:09 -426.052533 2.9284 BFGS: 225 14:49:09 -426.181726 2.9783 BFGS: 226 14:49:09 -426.368118 2.5301 BFGS: 227 14:49:09 -426.507597 1.4509 BFGS: 228 14:49:09 -426.544756 0.4858 BFGS: 229 14:49:09 -426.549769 0.1052 BFGS: 230 14:49:09 -426.550190 0.0299 BFGS: 231 14:49:09 -426.550201 0.0107 BFGS: 232 14:49:09 -426.550203 0.0020 BFGS: 233 14:49:09 -426.550203 0.0007 BFGS: 234 14:49:09 -426.550203 0.0000 BFGS: 235 14:49:10 -426.550203 0.0000 BFGS: 236 14:49:10 -426.550203 0.0000 BFGS: 237 14:49:10 -426.550203 0.0000 BFGS: 238 14:49:10 -426.550203 0.0000 Minimization converged after 238 steps. Maximum force component: 4.236007936697338e-09 eV/Angstrom Maximum stress component: 9.108063361892321e-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 = [[8.79641190e-01 6.65794167e-01 8.81781914e-01] [3.34205833e-01 2.13847023e-01 2.15115247e-01] [7.86152977e-01 1.20358810e-01 5.48448580e-01] [6.65794167e-01 8.79641190e-01 1.18218086e-01] [2.13847023e-01 3.34205833e-01 7.84884753e-01] [1.20358810e-01 7.86152977e-01 4.51551420e-01] [7.27210318e-01 0.00000000e+00 3.33333333e-01] [1.00000000e+00 7.27210318e-01 6.66666667e-01] [2.72789682e-01 2.72789682e-01 2.22044605e-16] [5.56102247e-01 5.93148892e-03 7.40761538e-01] [9.94068511e-01 5.50170758e-01 7.40948716e-02] [4.49829242e-01 4.43897753e-01 4.07428205e-01] [5.93148892e-03 5.56102247e-01 2.59238462e-01] [5.50170758e-01 9.94068511e-01 9.25905128e-01] [4.43897753e-01 4.49829242e-01 5.92571795e-01]] cellpar = Cell([[2.4295492556097926, 3.394634246467267e-17, -5.335776676868316e-37], [-1.2147746278048963, 2.1040513751036682, -4.240668811063665e-37], [2.178463834071707e-37, 2.1469454099681682e-36, 6.863672291376543]]) forces = [[-1.59661858e-09 -3.08314251e-09 3.01401589e-09] [ 3.46838903e-09 1.58859008e-10 3.01401589e-09] [-1.87177045e-09 2.92428350e-09 3.01401589e-09] [-1.87177045e-09 -2.92428350e-09 -3.01401589e-09] [-1.59661858e-09 3.08314251e-09 -3.01401589e-09] [ 3.46838903e-09 -1.58859008e-10 -3.01401589e-09] [-4.23600794e-09 -5.91866890e-26 3.60965516e-30] [ 2.11800397e-09 -3.66849048e-09 3.60965516e-30] [ 2.11800397e-09 3.66849048e-09 -1.66968828e-45] [ 1.07103451e-09 -1.47392788e-09 -8.04530987e-10] [ 7.40941732e-10 1.66450704e-09 -8.04530987e-10] [-1.81197624e-09 -1.90579155e-10 -8.04530987e-10] [-1.81197624e-09 1.90579155e-10 8.04530987e-10] [ 1.07103451e-09 1.47392788e-09 8.04530987e-10] [ 7.40941732e-10 -1.66450704e-09 8.04530987e-10]] stress = [-2.64019546e-10 -2.64019546e-10 -9.10806336e-10 -7.10229371e-46 -3.62693376e-46 -2.65041946e-26] energy per atom = -28.436680187322406 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0