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 11:15:08 -53.180495 34.5342 BFGS: 1 11:15:08 -67.600618 26.2116 BFGS: 2 11:15:08 -73.990433 34.1153 BFGS: 3 11:15:09 -82.339156 22.9075 BFGS: 4 11:15:09 -86.682553 14.3245 BFGS: 5 11:15:09 -90.524942 7.8707 BFGS: 6 11:15:09 -92.562971 3.3377 BFGS: 7 11:15:09 -93.413610 4.1523 BFGS: 8 11:15:10 -94.035640 4.6365 BFGS: 9 11:15:10 -94.611982 5.0482 BFGS: 10 11:15:10 -95.183123 5.4692 BFGS: 11 11:15:10 -95.759643 5.8479 BFGS: 12 11:15:11 -96.343092 6.2079 BFGS: 13 11:15:11 -96.944877 6.5394 BFGS: 14 11:15:12 -97.577671 6.8490 BFGS: 15 11:15:12 -98.253036 7.1232 BFGS: 16 11:15:13 -98.976434 7.3755 BFGS: 17 11:15:13 -99.753804 7.6129 BFGS: 18 11:15:13 -100.589887 7.8353 BFGS: 19 11:15:14 -101.489441 8.0406 BFGS: 20 11:15:14 -102.454900 8.2431 BFGS: 21 11:15:14 -103.489452 8.4352 BFGS: 22 11:15:14 -104.596240 8.6221 BFGS: 23 11:15:14 -105.781834 8.8208 BFGS: 24 11:15:14 -107.053190 9.0049 BFGS: 25 11:15:14 -108.411923 9.1983 BFGS: 26 11:15:14 -109.862782 9.4804 BFGS: 27 11:15:14 -111.402510 9.8171 BFGS: 28 11:15:14 -113.027387 10.1518 BFGS: 29 11:15:14 -114.725238 10.4717 BFGS: 30 11:15:14 -116.470724 10.7393 BFGS: 31 11:15:14 -118.210816 10.9251 BFGS: 32 11:15:14 -119.865776 10.9958 BFGS: 33 11:15:14 -121.399044 10.9580 BFGS: 34 11:15:14 -122.818256 10.8339 BFGS: 35 11:15:14 -124.157115 10.6651 BFGS: 36 11:15:14 -125.450568 10.4607 BFGS: 37 11:15:14 -126.722199 10.4588 BFGS: 38 11:15:14 -127.990773 10.5024 BFGS: 39 11:15:14 -129.264002 10.5558 BFGS: 40 11:15:15 -130.549505 10.6158 BFGS: 41 11:15:15 -131.848685 10.6782 BFGS: 42 11:15:15 -133.161223 10.7529 BFGS: 43 11:15:15 -134.482060 10.8318 BFGS: 44 11:15:15 -135.806574 10.9098 BFGS: 45 11:15:15 -137.129008 10.9829 BFGS: 46 11:15:15 -138.449633 11.0571 BFGS: 47 11:15:15 -139.767234 11.1219 BFGS: 48 11:15:15 -141.083624 11.1927 BFGS: 49 11:15:15 -142.397592 11.2562 BFGS: 50 11:15:15 -143.710656 11.3213 BFGS: 51 11:15:15 -145.023684 11.3845 BFGS: 52 11:15:15 -146.336422 11.5548 BFGS: 53 11:15:15 -147.649283 12.4513 BFGS: 54 11:15:15 -148.963053 13.3957 BFGS: 55 11:15:15 -150.275966 14.3801 BFGS: 56 11:15:15 -151.586743 15.4108 BFGS: 57 11:15:15 -152.895081 16.4903 BFGS: 58 11:15:15 -154.204148 17.6067 BFGS: 59 11:15:15 -155.512115 18.7719 BFGS: 60 11:15:15 -156.818416 19.9851 BFGS: 61 11:15:16 -158.124412 21.2418 BFGS: 62 11:15:16 -159.428125 22.5549 BFGS: 63 11:15:16 -160.730384 23.9196 BFGS: 64 11:15:16 -162.029931 25.3313 BFGS: 65 11:15:16 -163.326733 26.8026 BFGS: 66 11:15:16 -164.618171 28.3494 BFGS: 67 11:15:16 -165.905331 29.9593 BFGS: 68 11:15:16 -167.178428 31.6278 BFGS: 69 11:15:17 -168.430219 33.3657 BFGS: 70 11:15:17 -169.652821 35.1390 BFGS: 71 11:15:18 -170.854563 36.9558 BFGS: 72 11:15:18 -172.034886 38.7986 BFGS: 73 11:15:18 -173.200372 40.6826 BFGS: 74 11:15:18 -174.355686 42.5939 BFGS: 75 11:15:19 -175.506857 44.5379 BFGS: 76 11:15:19 -176.657768 46.5226 BFGS: 77 11:15:20 -177.807601 48.5291 BFGS: 78 11:15:20 -178.956517 50.5576 BFGS: 79 11:15:20 -180.108600 52.6236 BFGS: 80 11:15:21 -181.259887 54.7068 BFGS: 81 11:15:21 -182.417449 56.8335 BFGS: 82 11:15:22 -183.577320 58.9693 BFGS: 83 11:15:22 -184.743122 61.1309 BFGS: 84 11:15:22 -185.905356 63.2690 BFGS: 85 11:15:23 -187.071101 65.4456 BFGS: 86 11:15:23 -188.229299 67.5565 BFGS: 87 11:15:24 -189.389898 69.7328 BFGS: 88 11:15:24 -190.523908 71.7455 BFGS: 89 11:15:25 -191.658820 73.9075 BFGS: 90 11:15:25 -192.736274 75.7260 BFGS: 91 11:15:25 -193.817745 77.8660 BFGS: 92 11:15:26 -194.813440 79.4824 BFGS: 93 11:15:26 -195.806869 81.4269 BFGS: 94 11:15:26 -196.739623 83.0135 BFGS: 95 11:15:26 -197.657730 84.6906 BFGS: 96 11:15:27 -198.554347 86.2643 BFGS: 97 11:15:27 -199.444992 87.8316 BFGS: 98 11:15:27 -200.338794 89.4271 BFGS: 99 11:15:28 -201.231128 90.9791 BFGS: 100 11:15:28 -202.128106 93.1528 BFGS: 101 11:15:28 -203.026006 95.5679 BFGS: 102 11:15:29 -203.928515 98.1017 BFGS: 103 11:15:29 -204.832029 100.7438 BFGS: 104 11:15:29 -205.745031 103.5724 BFGS: 105 11:15:29 -206.679931 106.5775 BFGS: 106 11:15:30 -207.629043 109.6641 BFGS: 107 11:15:30 -208.549414 112.4651 BFGS: 108 11:15:30 -209.487153 114.9897 BFGS: 109 11:15:31 -210.462872 117.2911 BFGS: 110 11:15:31 -211.479035 119.4348 BFGS: 111 11:15:31 -212.530096 121.4507 BFGS: 112 11:15:31 -213.615697 123.3641 BFGS: 113 11:15:32 -214.738525 125.1846 BFGS: 114 11:15:32 -215.901908 126.9218 BFGS: 115 11:15:32 -217.113690 128.5517 BFGS: 116 11:15:32 -218.385723 130.0811 BFGS: 117 11:15:33 -219.725034 131.4826 BFGS: 118 11:15:33 -221.144272 132.7644 BFGS: 119 11:15:33 -222.661295 133.8849 BFGS: 120 11:15:33 -224.303365 134.7729 BFGS: 121 11:15:34 -226.119663 135.2576 BFGS: 122 11:15:34 -228.214354 135.0703 BFGS: 123 11:15:34 -230.852318 133.6323 BFGS: 124 11:15:35 -234.677118 134.0045 BFGS: 125 11:15:35 -241.224860 136.5348 BFGS: 126 11:15:35 -251.234999 129.4531 BFGS: 127 11:15:36 -258.546102 120.5157 BFGS: 128 11:15:36 -264.675775 112.8066 BFGS: 129 11:15:36 -270.335806 105.9039 BFGS: 130 11:15:36 -275.670020 99.5650 BFGS: 131 11:15:36 -280.744958 93.5615 BFGS: 132 11:15:36 -285.667542 88.7568 BFGS: 133 11:15:36 -290.492330 84.8774 BFGS: 134 11:15:36 -295.326906 80.6785 BFGS: 135 11:15:37 -300.288522 76.0439 BFGS: 136 11:15:37 -305.495005 70.8479 BFGS: 137 11:15:37 -311.087332 64.8669 BFGS: 138 11:15:37 -316.739844 58.4242 BFGS: 139 11:15:38 -321.988039 52.3306 BFGS: 140 11:15:38 -326.728646 46.9163 BFGS: 141 11:15:38 -331.194947 42.1364 BFGS: 142 11:15:38 -335.439195 37.9247 BFGS: 143 11:15:39 -339.584731 33.5851 BFGS: 144 11:15:39 -343.580405 31.8358 BFGS: 145 11:15:39 -346.520592 35.4366 BFGS: 146 11:15:40 -348.820087 39.9008 BFGS: 147 11:15:40 -351.245253 44.0654 BFGS: 148 11:15:40 -353.618868 47.8134 BFGS: 149 11:15:41 -355.814663 50.8200 BFGS: 150 11:15:41 -357.746013 52.5499 BFGS: 151 11:15:42 -359.637600 52.7163 BFGS: 152 11:15:42 -361.606524 51.1190 BFGS: 153 11:15:42 -363.768684 47.6527 BFGS: 154 11:15:43 -365.726368 43.5659 BFGS: 155 11:15:43 -367.552117 39.3552 BFGS: 156 11:15:43 -369.128795 35.3088 BFGS: 157 11:15:44 -370.378128 31.6941 BFGS: 158 11:15:44 -371.357384 28.5062 BFGS: 159 11:15:44 -372.173327 25.7528 BFGS: 160 11:15:45 -372.922410 23.3857 BFGS: 161 11:15:45 -373.676013 21.3710 BFGS: 162 11:15:45 -374.467290 19.6680 BFGS: 163 11:15:45 -375.300401 18.1641 BFGS: 164 11:15:46 -376.170303 17.9631 BFGS: 165 11:15:46 -377.069528 17.8523 BFGS: 166 11:15:46 -377.985008 17.5835 BFGS: 167 11:15:46 -378.908605 17.1974 BFGS: 168 11:15:47 -379.840582 16.7347 BFGS: 169 11:15:47 -380.810093 16.2327 BFGS: 170 11:15:47 -381.885641 15.7044 BFGS: 171 11:15:47 -383.127540 16.2992 BFGS: 172 11:15:47 -384.627190 16.7884 BFGS: 173 11:15:47 -386.591246 18.4062 BFGS: 174 11:15:47 -389.200621 21.2386 BFGS: 175 11:15:48 -391.766568 23.3446 BFGS: 176 11:15:48 -394.151585 24.1916 BFGS: 177 11:15:48 -396.372795 24.0720 BFGS: 178 11:15:48 -398.368733 23.2836 BFGS: 179 11:15:48 -400.209895 23.2087 BFGS: 180 11:15:49 -401.957253 23.8323 BFGS: 181 11:15:49 -403.712692 23.6743 BFGS: 182 11:15:49 -405.527491 22.6187 BFGS: 183 11:15:49 -407.386594 20.3662 BFGS: 184 11:15:50 -408.894698 16.7272 BFGS: 185 11:15:50 -409.568978 15.0061 BFGS: 186 11:15:50 -410.049078 15.5952 BFGS: 187 11:15:50 -410.404210 19.0531 BFGS: 188 11:15:51 -410.574443 18.5381 BFGS: 189 11:15:51 -410.660951 18.3108 BFGS: 190 11:15:51 -410.904229 16.6327 BFGS: 191 11:15:52 -411.010153 16.5682 BFGS: 192 11:15:52 -411.103277 15.9245 BFGS: 193 11:15:52 -411.144084 15.8172 BFGS: 194 11:15:52 -411.344704 15.6561 BFGS: 195 11:15:53 -411.511984 15.9676 BFGS: 196 11:15:53 -411.674987 16.8583 BFGS: 197 11:15:53 -411.735319 17.4905 BFGS: 198 11:15:53 -411.752017 17.6923 BFGS: 199 11:15:53 -411.764356 17.7648 BFGS: 200 11:15:54 -411.803149 17.8747 BFGS: 201 11:15:54 -411.891611 17.9724 BFGS: 202 11:15:54 -412.131215 18.0647 BFGS: 203 11:15:54 -412.744537 18.0338 BFGS: 204 11:15:54 -413.948577 17.5878 BFGS: 205 11:15:54 -415.464806 16.7257 BFGS: 206 11:15:54 -417.220011 16.2309 BFGS: 207 11:15:54 -419.085950 15.2734 BFGS: 208 11:15:55 -420.943561 13.4842 BFGS: 209 11:15:55 -422.717493 10.7569 BFGS: 210 11:15:55 -423.932911 8.3718 BFGS: 211 11:15:55 -424.670899 6.8261 BFGS: 212 11:15:55 -425.215447 5.5497 BFGS: 213 11:15:55 -425.602528 4.4596 BFGS: 214 11:15:55 -425.835232 3.6990 BFGS: 215 11:15:55 -425.930728 3.3758 BFGS: 216 11:15:55 -425.941123 3.0820 BFGS: 217 11:15:55 -425.944637 2.9227 BFGS: 218 11:15:55 -425.945157 2.8312 BFGS: 219 11:15:55 -425.945812 2.8523 BFGS: 220 11:15:55 -425.947038 2.8477 BFGS: 221 11:15:56 -425.951533 2.8734 BFGS: 222 11:15:56 -425.961809 2.9124 BFGS: 223 11:15:56 -425.988582 3.0066 BFGS: 224 11:15:56 -426.050715 3.1366 BFGS: 225 11:15:56 -426.177994 3.1635 BFGS: 226 11:15:57 -426.362643 2.6175 BFGS: 227 11:15:57 -426.505034 1.4458 BFGS: 228 11:15:57 -426.544601 0.4631 BFGS: 229 11:15:57 -426.549746 0.1066 BFGS: 230 11:15:57 -426.550189 0.0306 BFGS: 231 11:15:58 -426.550201 0.0108 BFGS: 232 11:15:58 -426.550203 0.0021 BFGS: 233 11:15:58 -426.550203 0.0007 BFGS: 234 11:15:58 -426.550203 0.0001 BFGS: 235 11:15:59 -426.550203 0.0000 BFGS: 236 11:15:59 -426.550203 0.0000 BFGS: 237 11:15:59 -426.550203 0.0000 BFGS: 238 11:15:59 -426.550203 0.0000 Minimization converged after 238 steps. Maximum force component: 5.681159905651676e-09 eV/Angstrom Maximum stress component: 1.1363772085924297e-09 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] [6.85450000e-17 7.27210318e-01 6.66666667e-01] [2.72789682e-01 2.72789682e-01 1.00000000e+00] [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([[2.4295492556051563, -2.91740174569627e-17, 6.546890069331384e-37], [-1.2147746278025782, 2.1040513750996532, 1.1049653527168355e-36], [-8.955716854923876e-38, -8.45181673559014e-37, 6.863672291375637]]) forces = [[-5.60505178e-10 -5.68115991e-09 4.45097122e-09] [ 5.20028139e-09 2.35516823e-09 4.45097122e-09] [-4.63977621e-09 3.32599168e-09 4.45097122e-09] [-4.63977621e-09 -3.32599168e-09 -4.45097122e-09] [-5.60505178e-10 5.68115991e-09 -4.45097122e-09] [ 5.20028139e-09 -2.35516823e-09 -4.45097122e-09] [-4.80341109e-09 5.76439314e-26 -1.44386206e-29] [ 2.40170554e-09 -4.15987603e-09 -2.18460392e-45] [ 2.40170554e-09 4.15987603e-09 -1.08289655e-29] [ 1.72389073e-10 -1.47498324e-09 -2.43506068e-09] [ 1.19117842e-09 8.86784938e-10 -2.43506068e-09] [-1.36356750e-09 5.88198305e-10 -2.43506068e-09] [-1.36356750e-09 -5.88198305e-10 2.43506068e-09] [ 1.72389073e-10 1.47498324e-09 2.43506068e-09] [ 1.19117842e-09 -8.86784938e-10 2.43506068e-09]] stress = [-7.09643302e-10 -7.09643302e-10 -1.13637721e-09 -1.61570953e-46 3.28569514e-48 -5.50892481e-26] energy per atom = -28.43668018732259 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0