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 11:15:07 -51.852516 34.1843 BFGS: 1 11:15:08 -66.469746 26.5197 BFGS: 2 11:15:08 -73.309347 28.2938 BFGS: 3 11:15:09 -79.825150 27.9955 BFGS: 4 11:15:09 -85.933074 15.4284 BFGS: 5 11:15:09 -88.027307 15.1576 BFGS: 6 11:15:10 -90.695409 5.9727 BFGS: 7 11:15:10 -91.696310 5.9574 BFGS: 8 11:15:10 -92.472482 4.7503 BFGS: 9 11:15:11 -93.064855 5.0615 BFGS: 10 11:15:11 -93.644357 5.3216 BFGS: 11 11:15:12 -94.225698 5.6283 BFGS: 12 11:15:12 -94.802945 5.9352 BFGS: 13 11:15:13 -95.380747 6.2339 BFGS: 14 11:15:13 -95.967310 6.5257 BFGS: 15 11:15:13 -96.569064 6.7953 BFGS: 16 11:15:13 -97.190421 7.0502 BFGS: 17 11:15:14 -97.836586 7.2920 BFGS: 18 11:15:14 -98.514039 7.5188 BFGS: 19 11:15:14 -99.229108 7.7345 BFGS: 20 11:15:14 -99.988828 7.9401 BFGS: 21 11:15:15 -100.800648 8.1351 BFGS: 22 11:15:15 -101.673583 8.3258 BFGS: 23 11:15:15 -102.620833 8.5078 BFGS: 24 11:15:15 -103.658767 8.6919 BFGS: 25 11:15:16 -104.807407 8.8697 BFGS: 26 11:15:16 -106.091106 9.0411 BFGS: 27 11:15:16 -107.543813 9.2110 BFGS: 28 11:15:16 -109.211256 9.3767 BFGS: 29 11:15:16 -111.152658 9.5429 BFGS: 30 11:15:17 -113.434765 9.6995 BFGS: 31 11:15:17 -116.114139 9.9810 BFGS: 32 11:15:17 -119.187100 10.2046 BFGS: 33 11:15:18 -122.429675 10.1886 BFGS: 34 11:15:18 -125.115263 9.8965 BFGS: 35 11:15:18 -127.101270 9.8547 BFGS: 36 11:15:18 -128.843137 9.7973 BFGS: 37 11:15:19 -130.503049 9.7100 BFGS: 38 11:15:19 -132.139538 9.5973 BFGS: 39 11:15:19 -133.765609 9.4571 BFGS: 40 11:15:19 -135.364937 9.2997 BFGS: 41 11:15:20 -136.913265 9.1206 BFGS: 42 11:15:20 -138.388836 8.9306 BFGS: 43 11:15:20 -139.785483 8.7600 BFGS: 44 11:15:21 -141.111164 8.6151 BFGS: 45 11:15:21 -142.390061 8.4869 BFGS: 46 11:15:21 -143.645790 8.3796 BFGS: 47 11:15:21 -144.893758 8.2942 BFGS: 48 11:15:22 -146.143164 8.2549 BFGS: 49 11:15:22 -147.273329 10.1384 BFGS: 50 11:15:22 -148.724258 9.5952 BFGS: 51 11:15:22 -150.269272 10.2043 BFGS: 52 11:15:23 -151.736353 10.6825 BFGS: 53 11:15:23 -153.389933 10.1189 BFGS: 54 11:15:23 -154.978742 8.2843 BFGS: 55 11:15:24 -156.827157 8.5632 BFGS: 56 11:15:24 -158.738201 8.5916 BFGS: 57 11:15:25 -160.680986 8.8253 BFGS: 58 11:15:25 -162.630742 9.5095 BFGS: 59 11:15:25 -164.532089 10.3479 BFGS: 60 11:15:25 -166.222477 11.0024 BFGS: 61 11:15:26 -168.744185 10.6412 BFGS: 62 11:15:26 -171.093231 11.6028 BFGS: 63 11:15:27 -173.116688 12.6271 BFGS: 64 11:15:27 -175.721229 13.1277 BFGS: 65 11:15:27 -178.437271 13.5701 BFGS: 66 11:15:27 -181.335275 14.0897 BFGS: 67 11:15:28 -184.393332 14.6499 BFGS: 68 11:15:28 -187.587672 15.2153 BFGS: 69 11:15:28 -190.886876 15.7680 BFGS: 70 11:15:29 -194.235615 16.2728 BFGS: 71 11:15:29 -197.569865 16.6982 BFGS: 72 11:15:30 -200.824077 17.0280 BFGS: 73 11:15:30 -203.862922 17.2341 BFGS: 74 11:15:30 -206.819534 17.3057 BFGS: 75 11:15:31 -209.685049 17.3101 BFGS: 76 11:15:31 -212.478356 17.2591 BFGS: 77 11:15:31 -215.214232 17.1899 BFGS: 78 11:15:32 -217.943210 17.1226 BFGS: 79 11:15:32 -220.650391 17.0703 BFGS: 80 11:15:32 -223.420314 16.9988 BFGS: 81 11:15:33 -226.137693 16.9420 BFGS: 82 11:15:33 -228.901675 16.8514 BFGS: 83 11:15:33 -231.655371 16.6634 BFGS: 84 11:15:34 -234.342794 16.4011 BFGS: 85 11:15:34 -236.895584 18.7393 BFGS: 86 11:15:34 -239.281806 21.0771 BFGS: 87 11:15:34 -241.894481 21.9154 BFGS: 88 11:15:35 -244.484524 22.8762 BFGS: 89 11:15:35 -247.304845 23.0401 BFGS: 90 11:15:35 -250.378714 23.1363 BFGS: 91 11:15:36 -253.902817 22.2474 BFGS: 92 11:15:36 -257.494535 26.3599 BFGS: 93 11:15:36 -261.602863 25.9912 BFGS: 94 11:15:36 -265.778686 25.2880 BFGS: 95 11:15:36 -269.747461 24.5174 BFGS: 96 11:15:36 -273.691867 26.7557 BFGS: 97 11:15:37 -277.441544 26.3326 BFGS: 98 11:15:37 -280.741518 27.2002 BFGS: 99 11:15:37 -283.500364 27.4400 BFGS: 100 11:15:37 -285.976111 27.4227 BFGS: 101 11:15:37 -288.252917 27.1717 BFGS: 102 11:15:38 -290.396823 26.8075 BFGS: 103 11:15:38 -292.454014 26.4316 BFGS: 104 11:15:38 -294.469331 26.1046 BFGS: 105 11:15:38 -296.477246 25.8603 BFGS: 106 11:15:39 -298.506128 25.7558 BFGS: 107 11:15:39 -300.600351 25.8289 BFGS: 108 11:15:39 -302.837738 26.1789 BFGS: 109 11:15:39 -305.357304 26.9061 BFGS: 110 11:15:40 -308.321519 27.4900 BFGS: 111 11:15:40 -311.599317 27.7552 BFGS: 112 11:15:40 -314.923606 27.7637 BFGS: 113 11:15:40 -318.278574 27.5631 BFGS: 114 11:15:41 -321.464430 27.1630 BFGS: 115 11:15:41 -324.384366 26.6010 BFGS: 116 11:15:41 -327.019252 25.9733 BFGS: 117 11:15:41 -329.387368 25.3546 BFGS: 118 11:15:42 -331.572898 24.8164 BFGS: 119 11:15:42 -333.591003 24.3162 BFGS: 120 11:15:42 -335.554220 24.0139 BFGS: 121 11:15:43 -337.354613 23.6094 BFGS: 122 11:15:43 -339.213601 23.9174 BFGS: 123 11:15:43 -340.923181 24.6368 BFGS: 124 11:15:43 -342.668238 26.1159 BFGS: 125 11:15:44 -344.358578 27.3740 BFGS: 126 11:15:44 -346.073342 28.6613 BFGS: 127 11:15:44 -347.770077 30.2323 BFGS: 128 11:15:45 -349.527731 31.3907 BFGS: 129 11:15:45 -351.307392 33.0289 BFGS: 130 11:15:45 -353.211055 34.3079 BFGS: 131 11:15:45 -355.250829 35.7795 BFGS: 132 11:15:46 -357.533562 36.8666 BFGS: 133 11:15:46 -359.920032 37.4618 BFGS: 134 11:15:46 -362.680749 38.0997 BFGS: 135 11:15:46 -366.145493 36.7524 BFGS: 136 11:15:46 -369.853198 37.0235 BFGS: 137 11:15:47 -374.384312 36.1939 BFGS: 138 11:15:47 -379.537463 35.1364 BFGS: 139 11:15:47 -384.861506 33.7052 BFGS: 140 11:15:47 -390.323045 32.2405 BFGS: 141 11:15:47 -395.980173 30.6870 BFGS: 142 11:15:47 -401.656371 28.8359 BFGS: 143 11:15:47 -407.744268 26.8406 BFGS: 144 11:15:47 -413.462621 27.1907 BFGS: 145 11:15:47 -418.565279 26.0443 BFGS: 146 11:15:47 -422.449017 22.3597 BFGS: 147 11:15:48 -425.946813 17.2401 BFGS: 148 11:15:48 -429.260986 17.5323 BFGS: 149 11:15:48 -432.663706 16.2258 BFGS: 150 11:15:48 -435.580512 16.1625 BFGS: 151 11:15:49 -437.887733 16.5198 BFGS: 152 11:15:49 -439.595867 15.9182 BFGS: 153 11:15:49 -440.415230 15.0935 BFGS: 154 11:15:49 -440.774031 12.7447 BFGS: 155 11:15:50 -441.218637 11.3434 BFGS: 156 11:15:50 -441.659630 9.3451 BFGS: 157 11:15:50 -441.827645 9.0678 BFGS: 158 11:15:50 -442.029963 9.2902 BFGS: 159 11:15:51 -442.162781 9.6426 BFGS: 160 11:15:51 -442.661736 11.2302 BFGS: 161 11:15:51 -443.167034 12.9674 BFGS: 162 11:15:52 -443.664130 15.0214 BFGS: 163 11:15:52 -444.185941 15.8652 BFGS: 164 11:15:52 -444.636902 16.3993 BFGS: 165 11:15:52 -444.798741 16.1698 BFGS: 166 11:15:53 -445.121776 14.7662 BFGS: 167 11:15:53 -445.208331 13.8345 BFGS: 168 11:15:53 -445.336607 12.7991 BFGS: 169 11:15:53 -445.437798 11.2859 BFGS: 170 11:15:54 -445.536239 10.1735 BFGS: 171 11:15:54 -445.646758 8.2346 BFGS: 172 11:15:54 -445.697734 7.3888 BFGS: 173 11:15:54 -445.719615 7.1389 BFGS: 174 11:15:55 -445.738200 6.9976 BFGS: 175 11:15:55 -445.774054 6.7078 BFGS: 176 11:15:55 -445.853430 6.0324 BFGS: 177 11:15:55 -446.035250 5.1337 BFGS: 178 11:15:55 -446.332136 4.8698 BFGS: 179 11:15:56 -446.651840 3.3767 BFGS: 180 11:15:56 -446.797508 1.3631 BFGS: 181 11:15:56 -446.827048 0.7247 BFGS: 182 11:15:56 -446.832708 0.4262 BFGS: 183 11:15:56 -446.834686 0.3460 BFGS: 184 11:15:57 -446.835680 0.3352 BFGS: 185 11:15:57 -446.836177 0.3119 BFGS: 186 11:15:57 -446.836520 0.3071 BFGS: 187 11:15:57 -446.836607 0.3013 BFGS: 188 11:15:57 -446.837601 0.3685 BFGS: 189 11:15:57 -446.838370 0.3932 BFGS: 190 11:15:57 -446.839681 0.3141 BFGS: 191 11:15:57 -446.840288 0.1539 BFGS: 192 11:15:57 -446.840438 0.0552 BFGS: 193 11:15:57 -446.840448 0.0434 BFGS: 194 11:15:57 -446.840450 0.0429 BFGS: 195 11:15:57 -446.840451 0.0432 BFGS: 196 11:15:57 -446.840451 0.0434 BFGS: 197 11:15:58 -446.840453 0.0447 BFGS: 198 11:15:58 -446.840455 0.0463 BFGS: 199 11:15:58 -446.840464 0.0585 BFGS: 200 11:15:58 -446.840486 0.0790 BFGS: 201 11:15:58 -446.840543 0.1132 BFGS: 202 11:15:58 -446.840698 0.1668 BFGS: 203 11:15:58 -446.841106 0.2799 BFGS: 204 11:15:58 -446.841673 0.3278 BFGS: 205 11:15:58 -446.843837 0.3624 BFGS: 206 11:15:58 -446.845289 0.2514 BFGS: 207 11:15:58 -446.845977 0.0800 BFGS: 208 11:15:58 -446.846059 0.0199 BFGS: 209 11:15:58 -446.846065 0.0054 BFGS: 210 11:15:58 -446.846066 0.0019 BFGS: 211 11:15:58 -446.846066 0.0005 BFGS: 212 11:15:59 -446.846066 0.0001 BFGS: 213 11:15:59 -446.846066 0.0000 BFGS: 214 11:15:59 -446.846066 0.0000 BFGS: 215 11:15:59 -446.846066 0.0000 BFGS: 216 11:15:59 -446.846066 0.0000 BFGS: 217 11:15:59 -446.846066 0.0000 Minimization converged after 217 steps. Maximum force component: 1.3219428780978105e-08 eV/Angstrom Maximum stress component: 1.9850774230701346e-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 = [[0.5590904 0.1181808 0.982 ] [0.8818192 0.4409096 0.31533333] [0.5590904 0.4409096 0.64866667] [0.98885333 0.01114667 0.14866667] [0.98885333 0.97770666 0.482 ] [0.02229334 0.01114667 0.81533333] [0.42463142 0.90062034 0.24042673] [0.09937966 0.52401108 0.57376006] [0.47598892 0.57536858 0.90709339] [0.09937966 0.57536858 0.0569066 ] [0.42463142 0.52401108 0.39023994] [0.47598892 0.90062034 0.72357327] [0.49659981 0.99319961 0.482 ] [0.00680039 0.50340019 0.81533333] [0.49659981 0.50340019 0.14866667]] cellpar = Cell([[2.787535260802144, -1.4986902708509004e-10, -3.520983942084134e-35], [-1.3937676302712831, 2.414076349874462, -6.956033128153029e-35], [-7.109494700364906e-35, -2.0290941131949058e-34, 5.1556231860958786]]) forces = [[-1.78402051e-09 2.05780867e-09 1.32194288e-08] [-8.90104333e-10 -2.57391142e-09 1.32194288e-08] [ 2.67412484e-09 5.16102744e-10 1.32194288e-08] [-4.41428567e-09 5.28425857e-09 -5.32134103e-09] [-2.36915933e-09 -6.46501281e-09 -5.32134103e-09] [ 6.78344500e-09 1.18075424e-09 -5.32134103e-09] [ 3.00515324e-09 5.35993705e-09 -1.45799116e-09] [-6.14441827e-09 -7.74294766e-11 -1.45799116e-09] [ 3.13926503e-09 -5.28250757e-09 -1.45799116e-09] [ 1.34329467e-09 8.28313904e-10 -1.65712025e-09] [-1.38898822e-09 7.49170356e-10 -1.65712025e-09] [ 4.56935488e-11 -1.57748426e-09 -1.65712025e-09] [ 1.63426300e-09 3.79081173e-11 -4.78297120e-09] [-8.49960891e-10 1.39635921e-09 -4.78297120e-09] [-7.84302105e-10 -1.43426733e-09 -4.78297120e-09]] stress = [-1.39153700e-10 -1.39153700e-10 -1.98507742e-10 1.35215657e-30 7.26773661e-41 -9.11962701e-26] energy per atom = -29.789737737376633 =============================================== 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_151_ab_ac. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.