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 12:55:27 -53.180495 34.534232 BFGS: 1 12:55:27 -67.600618 26.211622 BFGS: 2 12:55:28 -73.990433 34.115254 BFGS: 3 12:55:28 -82.339156 22.907470 BFGS: 4 12:55:28 -86.682553 14.324508 BFGS: 5 12:55:28 -90.524942 7.870652 BFGS: 6 12:55:28 -92.562971 3.337699 BFGS: 7 12:55:28 -93.413610 4.152317 BFGS: 8 12:55:28 -94.035640 4.636521 BFGS: 9 12:55:28 -94.611982 5.048207 BFGS: 10 12:55:28 -95.183123 5.469173 BFGS: 11 12:55:28 -95.759643 5.847858 BFGS: 12 12:55:28 -96.343092 6.207884 BFGS: 13 12:55:28 -96.944877 6.539392 BFGS: 14 12:55:28 -97.577671 6.848955 BFGS: 15 12:55:28 -98.253036 7.123185 BFGS: 16 12:55:28 -98.976434 7.375507 BFGS: 17 12:55:28 -99.753804 7.612870 BFGS: 18 12:55:28 -100.589887 7.835339 BFGS: 19 12:55:28 -101.489441 8.040557 BFGS: 20 12:55:28 -102.454900 8.243096 BFGS: 21 12:55:28 -103.489452 8.435225 BFGS: 22 12:55:28 -104.596240 8.622126 BFGS: 23 12:55:29 -105.781834 8.820819 BFGS: 24 12:55:29 -107.053190 9.004925 BFGS: 25 12:55:29 -108.411923 9.198324 BFGS: 26 12:55:29 -109.862782 9.480438 BFGS: 27 12:55:29 -111.402510 9.817081 BFGS: 28 12:55:29 -113.027387 10.151824 BFGS: 29 12:55:29 -114.725238 10.471715 BFGS: 30 12:55:29 -116.470724 10.739285 BFGS: 31 12:55:29 -118.210816 10.925129 BFGS: 32 12:55:29 -119.865776 10.995833 BFGS: 33 12:55:29 -121.399044 10.957990 BFGS: 34 12:55:29 -122.818256 10.833929 BFGS: 35 12:55:29 -124.157115 10.665074 BFGS: 36 12:55:29 -125.450568 10.460704 BFGS: 37 12:55:29 -126.722199 10.458817 BFGS: 38 12:55:29 -127.990773 10.502358 BFGS: 39 12:55:29 -129.264002 10.555774 BFGS: 40 12:55:29 -130.549505 10.615784 BFGS: 41 12:55:29 -131.848685 10.678169 BFGS: 42 12:55:29 -133.161223 10.752852 BFGS: 43 12:55:29 -134.482060 10.831784 BFGS: 44 12:55:29 -135.806574 10.909833 BFGS: 45 12:55:29 -137.129008 10.982858 BFGS: 46 12:55:29 -138.449633 11.057125 BFGS: 47 12:55:29 -139.767234 11.121877 BFGS: 48 12:55:29 -141.083624 11.192705 BFGS: 49 12:55:29 -142.397592 11.256245 BFGS: 50 12:55:30 -143.710656 11.321328 BFGS: 51 12:55:30 -145.023684 11.384459 BFGS: 52 12:55:30 -146.336422 11.554809 BFGS: 53 12:55:30 -147.649283 12.451299 BFGS: 54 12:55:30 -148.963053 13.395713 BFGS: 55 12:55:30 -150.275966 14.380099 BFGS: 56 12:55:30 -151.586743 15.410822 BFGS: 57 12:55:30 -152.895081 16.490273 BFGS: 58 12:55:30 -154.204148 17.606681 BFGS: 59 12:55:30 -155.512115 18.771940 BFGS: 60 12:55:30 -156.818416 19.985124 BFGS: 61 12:55:30 -158.124412 21.241824 BFGS: 62 12:55:30 -159.428125 22.554869 BFGS: 63 12:55:30 -160.730384 23.919577 BFGS: 64 12:55:30 -162.029931 25.331282 BFGS: 65 12:55:30 -163.326733 26.802636 BFGS: 66 12:55:30 -164.618171 28.349428 BFGS: 67 12:55:30 -165.905331 29.959250 BFGS: 68 12:55:30 -167.178428 31.627822 BFGS: 69 12:55:30 -168.430219 33.365750 BFGS: 70 12:55:30 -169.652821 35.138961 BFGS: 71 12:55:30 -170.854563 36.955824 BFGS: 72 12:55:31 -172.034886 38.798626 BFGS: 73 12:55:31 -173.200372 40.682592 BFGS: 74 12:55:31 -174.355686 42.593892 BFGS: 75 12:55:31 -175.506857 44.537860 BFGS: 76 12:55:31 -176.657768 46.522589 BFGS: 77 12:55:31 -177.807601 48.529096 BFGS: 78 12:55:31 -178.956517 50.557587 BFGS: 79 12:55:31 -180.108600 52.623602 BFGS: 80 12:55:31 -181.259887 54.706843 BFGS: 81 12:55:31 -182.417449 56.833545 BFGS: 82 12:55:31 -183.577320 58.969253 BFGS: 83 12:55:31 -184.743122 61.130947 BFGS: 84 12:55:31 -185.905356 63.268956 BFGS: 85 12:55:31 -187.071101 65.445622 BFGS: 86 12:55:31 -188.229299 67.556497 BFGS: 87 12:55:31 -189.389898 69.732831 BFGS: 88 12:55:31 -190.523908 71.745546 BFGS: 89 12:55:31 -191.658820 73.907526 BFGS: 90 12:55:31 -192.736274 75.725969 BFGS: 91 12:55:32 -193.817745 77.865993 BFGS: 92 12:55:32 -194.813440 79.482443 BFGS: 93 12:55:32 -195.806869 81.426875 BFGS: 94 12:55:32 -196.739623 83.013508 BFGS: 95 12:55:32 -197.657730 84.690583 BFGS: 96 12:55:32 -198.554347 86.264283 BFGS: 97 12:55:32 -199.444992 87.831576 BFGS: 98 12:55:32 -200.338794 89.427050 BFGS: 99 12:55:32 -201.231128 90.979075 BFGS: 100 12:55:32 -202.128106 93.152822 BFGS: 101 12:55:32 -203.026006 95.567887 BFGS: 102 12:55:32 -203.928515 98.101677 BFGS: 103 12:55:32 -204.832029 100.743757 BFGS: 104 12:55:32 -205.745031 103.572398 BFGS: 105 12:55:32 -206.679931 106.577518 BFGS: 106 12:55:33 -207.629043 109.664068 BFGS: 107 12:55:33 -208.549414 112.465100 BFGS: 108 12:55:33 -209.487153 114.989722 BFGS: 109 12:55:33 -210.462871 117.291076 BFGS: 110 12:55:34 -211.479035 119.434822 BFGS: 111 12:55:34 -212.530096 121.450686 BFGS: 112 12:55:34 -213.615697 123.364075 BFGS: 113 12:55:34 -214.738525 125.184561 BFGS: 114 12:55:35 -215.901907 126.921838 BFGS: 115 12:55:35 -217.113690 128.551719 BFGS: 116 12:55:35 -218.385723 130.081137 BFGS: 117 12:55:35 -219.725034 131.482621 BFGS: 118 12:55:36 -221.144272 132.764389 BFGS: 119 12:55:36 -222.661295 133.884904 BFGS: 120 12:55:36 -224.303365 134.772889 BFGS: 121 12:55:36 -226.119663 135.257582 BFGS: 122 12:55:37 -228.214354 135.070317 BFGS: 123 12:55:37 -230.852318 133.632339 BFGS: 124 12:55:37 -234.677117 134.004456 BFGS: 125 12:55:37 -241.224859 136.534830 BFGS: 126 12:55:38 -251.234998 129.453074 BFGS: 127 12:55:38 -258.546101 120.515725 BFGS: 128 12:55:38 -264.675774 112.806551 BFGS: 129 12:55:38 -270.335805 105.903903 BFGS: 130 12:55:39 -275.670019 99.564965 BFGS: 131 12:55:39 -280.744957 93.561479 BFGS: 132 12:55:39 -285.667541 88.756773 BFGS: 133 12:55:40 -290.492329 84.877424 BFGS: 134 12:55:40 -295.326905 80.678529 BFGS: 135 12:55:40 -300.288521 76.043861 BFGS: 136 12:55:40 -305.495003 70.847938 BFGS: 137 12:55:41 -311.087331 64.866858 BFGS: 138 12:55:41 -316.739842 58.424181 BFGS: 139 12:55:41 -321.988037 52.330600 BFGS: 140 12:55:41 -326.728644 46.916328 BFGS: 141 12:55:42 -331.194945 42.136430 BFGS: 142 12:55:42 -335.439194 37.924687 BFGS: 143 12:55:42 -339.584729 33.585055 BFGS: 144 12:55:43 -343.580403 31.835783 BFGS: 145 12:55:43 -346.520592 35.436598 BFGS: 146 12:55:43 -348.820087 39.900757 BFGS: 147 12:55:43 -351.245253 44.065356 BFGS: 148 12:55:44 -353.618869 47.813414 BFGS: 149 12:55:44 -355.814664 50.820045 BFGS: 150 12:55:44 -357.746014 52.549861 BFGS: 151 12:55:44 -359.637601 52.716314 BFGS: 152 12:55:45 -361.606524 51.119048 BFGS: 153 12:55:45 -363.768684 47.652655 BFGS: 154 12:55:45 -365.726369 43.565855 BFGS: 155 12:55:46 -367.552117 39.355171 BFGS: 156 12:55:46 -369.128795 35.308769 BFGS: 157 12:55:46 -370.378128 31.694069 BFGS: 158 12:55:47 -371.357384 28.506192 BFGS: 159 12:55:47 -372.173328 25.752780 BFGS: 160 12:55:47 -372.922410 23.385658 BFGS: 161 12:55:48 -373.676013 21.370963 BFGS: 162 12:55:48 -374.467291 19.667994 BFGS: 163 12:55:48 -375.300401 18.164071 BFGS: 164 12:55:49 -376.170303 17.963118 BFGS: 165 12:55:49 -377.069528 17.852304 BFGS: 166 12:55:49 -377.985008 17.583505 BFGS: 167 12:55:49 -378.908606 17.197349 BFGS: 168 12:55:50 -379.840582 16.734666 BFGS: 169 12:55:50 -380.810094 16.232721 BFGS: 170 12:55:50 -381.885642 15.704379 BFGS: 171 12:55:50 -383.127540 16.299168 BFGS: 172 12:55:50 -384.627191 16.788403 BFGS: 173 12:55:51 -386.591248 18.406157 BFGS: 174 12:55:51 -389.200622 21.238602 BFGS: 175 12:55:51 -391.766568 23.344574 BFGS: 176 12:55:52 -394.151585 24.191607 BFGS: 177 12:55:52 -396.372795 24.071967 BFGS: 178 12:55:52 -398.368733 23.283599 BFGS: 179 12:55:52 -400.209895 23.208688 BFGS: 180 12:55:52 -401.957253 23.832304 BFGS: 181 12:55:53 -403.712692 23.674260 BFGS: 182 12:55:53 -405.527492 22.618668 BFGS: 183 12:55:53 -407.386594 20.366202 BFGS: 184 12:55:53 -408.894699 16.727163 BFGS: 185 12:55:54 -409.568978 15.006105 BFGS: 186 12:55:54 -410.049077 15.595224 BFGS: 187 12:55:54 -410.404209 19.053071 BFGS: 188 12:55:54 -410.574442 18.538117 BFGS: 189 12:55:55 -410.660950 18.310845 BFGS: 190 12:55:55 -410.904229 16.632712 BFGS: 191 12:55:55 -411.010153 16.568168 BFGS: 192 12:55:55 -411.103278 15.924446 BFGS: 193 12:55:56 -411.144085 15.817209 BFGS: 194 12:55:56 -411.344709 15.656108 BFGS: 195 12:55:57 -411.511992 15.967596 BFGS: 196 12:55:57 -411.674995 16.858297 BFGS: 197 12:55:58 -411.735327 17.490471 BFGS: 198 12:55:58 -411.752025 17.692282 BFGS: 199 12:55:58 -411.764365 17.764824 BFGS: 200 12:55:59 -411.803158 17.874682 BFGS: 201 12:55:59 -411.891620 17.972415 BFGS: 202 12:55:59 -412.131227 18.064702 BFGS: 203 12:56:00 -412.744557 18.033800 BFGS: 204 12:56:00 -413.948611 17.587815 BFGS: 205 12:56:00 -415.464847 16.725703 BFGS: 206 12:56:01 -417.220058 16.230836 BFGS: 207 12:56:01 -419.085999 15.273386 BFGS: 208 12:56:01 -420.943609 13.483865 BFGS: 209 12:56:01 -422.716438 10.764946 BFGS: 210 12:56:02 -423.931543 8.371873 BFGS: 211 12:56:02 -424.669982 6.830352 BFGS: 212 12:56:02 -425.214786 5.550362 BFGS: 213 12:56:03 -425.602143 4.461184 BFGS: 214 12:56:03 -425.834998 3.700837 BFGS: 215 12:56:03 -425.930726 3.370697 BFGS: 216 12:56:03 -425.941149 3.087923 BFGS: 217 12:56:04 -425.944675 2.912603 BFGS: 218 12:56:04 -425.945198 2.843456 BFGS: 219 12:56:04 -425.945903 2.863667 BFGS: 220 12:56:04 -425.947101 2.830405 BFGS: 221 12:56:04 -425.951273 2.828243 BFGS: 222 12:56:05 -425.961971 2.812100 BFGS: 223 12:56:05 -425.988994 2.845647 BFGS: 224 12:56:05 -426.052533 2.928355 BFGS: 225 12:56:05 -426.181726 2.978289 BFGS: 226 12:56:05 -426.368118 2.530105 BFGS: 227 12:56:05 -426.507597 1.450872 BFGS: 228 12:56:06 -426.544756 0.485812 BFGS: 229 12:56:06 -426.549769 0.105186 BFGS: 230 12:56:06 -426.550190 0.029903 BFGS: 231 12:56:06 -426.550201 0.010650 BFGS: 232 12:56:06 -426.550203 0.002046 BFGS: 233 12:56:06 -426.550203 0.000664 BFGS: 234 12:56:06 -426.550203 0.000038 BFGS: 235 12:56:06 -426.550203 0.000011 BFGS: 236 12:56:06 -426.550203 0.000000 BFGS: 237 12:56:07 -426.550203 0.000000 BFGS: 238 12:56:07 -426.550203 0.000000 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