element(s): ['O', 'V'] AFLOW prototype label: A9B4_mC104_8_8a14b_8a4b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2887', '1.2792838', '2.3285196', '116.7204', '0.077766973', '0.74852121', '0.92291857', '0.24974782', '0.35163381', '0.02246128', '0.15034419', '0.47467727', '0.85388285', '0.52467162', '0.6423924', '0.97946471', '0.42205197', '0.7530821', '0.58213341', '0.24781681', '0.048125428', '0.38022238', '0.17287072', '0.84327883', '0.95205899', '0.61925863', '0.8239577', '0.15498984', '0.54279412', '0.88494076', '0.68038831', '0.34265453', '0.31980367', '0.65800004', '0.45777449', '0.11701852', '0.69611634', '0.871824', '0.86798228', '0.031365372', '0.12593137', '0.86489187', '0.54277424', '0.12599642', '0.36837851', '0.45520374', '0.12531242', '0.63066748', '0.30812824', '0.87165252', '0.13632165', '0.20047205', '0.87178539', '0.36316765', '0.79588373', '0.87222405', '0.63474264', '0.96574287', '0.12589004', '0.13257314', '0.35947518', '0.86665661', '0.86815395', '0.86472803', '0.13273422', '0.36430074', '0.13571348', '0.13306678', '0.63584239', '0.64126578', '0.86680166', '0.13271938', '0.99648538', '0.29724348', '0.49938161', '0.5062515', '0.69475289', '0.00073183655', '0.60657971', '0.7014058', '0.10365031', '0.096037985', '0.29719552', '0.60261442', '0.90083307', '0.29707368', '0.39638719', '0.39699452', '0.70140826', '0.89758976'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] representative atom coordinates = [[7.7766973e-02 0.0000000e+00 7.4852121e-01] [9.2291857e-01 0.0000000e+00 2.4974782e-01] [3.5163381e-01 0.0000000e+00 2.2461280e-02] [1.5034419e-01 0.0000000e+00 4.7467727e-01] [8.5388285e-01 0.0000000e+00 5.2467162e-01] [6.4239240e-01 0.0000000e+00 9.7946471e-01] [4.2205197e-01 0.0000000e+00 7.5308210e-01] [5.8213341e-01 0.0000000e+00 2.4781681e-01] [6.9611634e-01 8.7182400e-01 8.6798228e-01] [3.1365372e-02 1.2593137e-01 8.6489187e-01] [5.4277424e-01 1.2599642e-01 3.6837851e-01] [4.5520374e-01 1.2531242e-01 6.3066748e-01] [3.0812824e-01 8.7165252e-01 1.3632165e-01] [2.0047205e-01 8.7178539e-01 3.6316765e-01] [7.9588373e-01 8.7222405e-01 6.3474264e-01] [9.6574287e-01 1.2589004e-01 1.3257314e-01] [3.5947518e-01 8.6665661e-01 8.6815395e-01] [8.6472803e-01 1.3273422e-01 3.6430074e-01] [1.3571348e-01 1.3306678e-01 6.3584239e-01] [6.4126578e-01 8.6680166e-01 1.3271938e-01] [9.9648538e-01 2.9724348e-01 4.9938161e-01] [5.0625150e-01 6.9475289e-01 7.3183655e-04] [4.8125428e-02 0.0000000e+00 3.8022238e-01] [1.7287072e-01 0.0000000e+00 8.4327883e-01] [9.5205899e-01 0.0000000e+00 6.1925863e-01] [8.2395770e-01 0.0000000e+00 1.5498984e-01] [5.4279412e-01 0.0000000e+00 8.8494076e-01] [6.8038831e-01 0.0000000e+00 3.4265453e-01] [3.1980367e-01 0.0000000e+00 6.5800004e-01] [4.5777449e-01 0.0000000e+00 1.1701852e-01] [6.0657971e-01 7.0140580e-01 1.0365031e-01] [9.6037985e-02 2.9719552e-01 6.0261442e-01] [9.0083307e-01 2.9707368e-01 3.9638719e-01] [3.9699452e-01 7.0140826e-01 8.9758976e-01]] spacegroup = 8 cell = [[8.2887, 0, 0], [0, 10.6036, 0], [-8.6781749677128, 0, 17.239336396444]] ========================================= Step Time Energy fmax BFGS: 0 13:22:12 -634.643121 9.2159 BFGS: 1 13:22:12 -639.818263 6.3752 BFGS: 2 13:22:13 -636.864715 9.0994 BFGS: 3 13:22:13 -639.692829 7.9519 BFGS: 4 13:22:14 -641.567822 2.9988 BFGS: 5 13:22:14 -642.738861 7.8979 BFGS: 6 13:22:15 -643.669014 6.9410 BFGS: 7 13:22:15 -641.469136 9.3641 BFGS: 8 13:22:16 -643.314883 8.4330 BFGS: 9 13:22:16 -644.234755 6.0955 BFGS: 10 13:22:17 -646.254251 5.3040 BFGS: 11 13:22:17 -646.081760 7.1495 BFGS: 12 13:22:18 -647.200861 5.8654 BFGS: 13 13:22:18 -647.011601 6.8098 BFGS: 14 13:22:18 -647.748586 7.5423 BFGS: 15 13:22:19 -648.242619 8.2149 BFGS: 16 13:22:19 -649.529253 5.6770 BFGS: 17 13:22:20 -649.952575 6.4469 BFGS: 18 13:22:20 -650.172808 3.7123 BFGS: 19 13:22:20 -650.619215 3.6453 BFGS: 20 13:22:21 -650.909768 4.5362 BFGS: 21 13:22:21 -651.196140 4.7337 BFGS: 22 13:22:21 -651.432690 2.7877 BFGS: 23 13:22:22 -651.661099 1.6263 BFGS: 24 13:22:22 -651.847793 1.3868 BFGS: 25 13:22:23 -652.033304 1.2204 BFGS: 26 13:22:23 -652.213725 1.1952 BFGS: 27 13:22:24 -652.379658 1.1866 BFGS: 28 13:22:24 -652.538578 1.1861 BFGS: 29 13:22:25 -652.686441 1.1687 BFGS: 30 13:22:25 -652.829593 1.1598 BFGS: 31 13:22:25 -652.963689 1.1587 BFGS: 32 13:22:26 -653.085002 1.1377 BFGS: 33 13:22:27 -653.201165 1.1354 BFGS: 34 13:22:28 -653.308803 1.1086 BFGS: 35 13:22:28 -653.411336 1.1015 BFGS: 36 13:22:29 -653.507599 1.0713 BFGS: 37 13:22:29 -653.599263 1.0535 BFGS: 38 13:22:29 -653.686239 1.0236 BFGS: 39 13:22:30 -653.769553 1.0002 BFGS: 40 13:22:30 -653.849251 0.9712 BFGS: 41 13:22:31 -653.926273 0.9464 BFGS: 42 13:22:31 -654.000596 0.9182 BFGS: 43 13:22:32 -654.073204 0.8929 BFGS: 44 13:22:32 -654.143919 0.8657 BFGS: 45 13:22:33 -654.213689 0.8396 BFGS: 46 13:22:33 -654.282327 0.8141 BFGS: 47 13:22:34 -654.350588 0.7876 BFGS: 48 13:22:34 -654.418455 0.7637 BFGS: 49 13:22:34 -654.486362 0.7377 BFGS: 50 13:22:35 -654.554290 0.7151 BFGS: 51 13:22:35 -654.622490 0.6900 BFGS: 52 13:22:36 -654.690714 0.6705 BFGS: 53 13:22:36 -654.759222 0.6502 BFGS: 54 13:22:37 -654.827660 0.6324 BFGS: 55 13:22:38 -654.896351 0.6118 BFGS: 56 13:22:38 -654.965204 0.5947 BFGS: 57 13:22:38 -655.034137 0.5739 BFGS: 58 13:22:39 -655.103294 0.5573 BFGS: 59 13:22:39 -655.172269 0.5366 BFGS: 60 13:22:40 -655.241395 0.5197 BFGS: 61 13:22:40 -655.310227 0.4995 BFGS: 62 13:22:41 -655.379019 0.4841 BFGS: 63 13:22:42 -655.447439 0.4823 BFGS: 64 13:22:42 -655.515556 0.4795 BFGS: 65 13:22:43 -655.583227 0.4751 BFGS: 66 13:22:43 -655.650286 0.4698 BFGS: 67 13:22:43 -655.716896 0.4631 BFGS: 68 13:22:44 -655.782490 0.4558 BFGS: 69 13:22:44 -655.847750 0.4471 BFGS: 70 13:22:45 -655.911509 0.4452 BFGS: 71 13:22:45 -655.975045 0.4500 BFGS: 72 13:22:46 -656.036916 0.4508 BFGS: 73 13:22:46 -656.098423 0.4541 BFGS: 74 13:22:46 -656.158417 0.4550 BFGS: 75 13:22:47 -656.217834 0.4567 BFGS: 76 13:22:47 -656.275790 0.4576 BFGS: 77 13:22:48 -656.333046 0.4580 BFGS: 78 13:22:48 -656.388790 0.4589 BFGS: 79 13:22:49 -656.443748 0.4579 BFGS: 80 13:22:49 -656.497188 0.4586 BFGS: 81 13:22:50 -656.549714 0.4567 BFGS: 82 13:22:50 -656.600818 0.4570 BFGS: 83 13:22:51 -656.650857 0.4545 BFGS: 84 13:22:51 -656.699564 0.4544 BFGS: 85 13:22:52 -656.747062 0.4511 BFGS: 86 13:22:52 -656.793271 0.4507 BFGS: 87 13:22:53 -656.838135 0.4468 BFGS: 88 13:22:53 -656.882184 0.4451 BFGS: 89 13:22:53 -656.925385 0.4404 BFGS: 90 13:22:54 -656.966915 0.4390 BFGS: 91 13:22:54 -657.007030 0.4346 BFGS: 92 13:22:54 -657.045800 0.4318 BFGS: 93 13:22:55 -657.083220 0.4275 BFGS: 94 13:22:55 -657.120706 0.4225 BFGS: 95 13:22:55 -657.156104 0.4182 BFGS: 96 13:22:55 -657.189354 0.4153 BFGS: 97 13:22:55 -657.221591 0.4098 BFGS: 98 13:22:56 -657.252321 0.4060 BFGS: 99 13:22:57 -657.281892 0.4007 BFGS: 100 13:22:57 -657.308719 0.3971 BFGS: 101 13:22:57 -657.332197 0.3935 BFGS: 102 13:22:58 -657.354251 0.3950 BFGS: 103 13:22:58 -657.377709 0.3862 BFGS: 104 13:22:58 -657.400765 0.3848 BFGS: 105 13:22:59 -657.422751 0.3681 BFGS: 106 13:22:59 -657.442078 0.3693 BFGS: 107 13:23:00 -657.458407 0.3454 BFGS: 108 13:23:00 -657.476095 0.3487 BFGS: 109 13:23:01 -657.492781 0.3441 BFGS: 110 13:23:01 -657.505953 0.3292 BFGS: 111 13:23:02 -657.517516 0.3218 BFGS: 112 13:23:02 -657.528064 0.3070 BFGS: 113 13:23:03 -657.538074 0.2944 BFGS: 114 13:23:03 -657.548857 0.2796 BFGS: 115 13:23:03 -657.564512 0.2524 BFGS: 116 13:23:04 -657.577968 0.2468 BFGS: 117 13:23:04 -657.590599 0.2398 BFGS: 118 13:23:05 -657.603469 0.2350 BFGS: 119 13:23:05 -657.616197 0.2304 BFGS: 120 13:23:06 -657.628549 0.2264 BFGS: 121 13:23:06 -657.640309 0.2225 BFGS: 122 13:23:06 -657.651335 0.2189 BFGS: 123 13:23:07 -657.661564 0.2155 BFGS: 124 13:23:07 -657.670987 0.2122 BFGS: 125 13:23:07 -657.679654 0.2093 BFGS: 126 13:23:07 -657.687642 0.2064 BFGS: 127 13:23:07 -657.695061 0.2038 BFGS: 128 13:23:08 -657.702027 0.2012 BFGS: 129 13:23:08 -657.708672 0.1989 BFGS: 130 13:23:08 -657.715108 0.1967 BFGS: 131 13:23:08 -657.721450 0.1946 BFGS: 132 13:23:08 -657.727784 0.1925 BFGS: 133 13:23:09 -657.734189 0.1906 BFGS: 134 13:23:09 -657.740711 0.1887 BFGS: 135 13:23:09 -657.747396 0.1868 BFGS: 136 13:23:09 -657.754257 0.1850 BFGS: 137 13:23:10 -657.761315 0.1832 BFGS: 138 13:23:10 -657.768564 0.1815 BFGS: 139 13:23:11 -657.776009 0.1797 BFGS: 140 13:23:11 -657.783633 0.1809 BFGS: 141 13:23:12 -657.791434 0.1829 BFGS: 142 13:23:12 -657.799390 0.1844 BFGS: 143 13:23:12 -657.807493 0.1855 BFGS: 144 13:23:12 -657.815722 0.1861 BFGS: 145 13:23:12 -657.824066 0.1864 BFGS: 146 13:23:13 -657.832504 0.1863 BFGS: 147 13:23:13 -657.841026 0.1858 BFGS: 148 13:23:13 -657.849612 0.1850 BFGS: 149 13:23:13 -657.858251 0.1840 BFGS: 150 13:23:13 -657.866926 0.1827 BFGS: 151 13:23:13 -657.875626 0.1812 BFGS: 152 13:23:13 -657.884337 0.1794 BFGS: 153 13:23:13 -657.893050 0.1775 BFGS: 154 13:23:13 -657.901751 0.1754 BFGS: 155 13:23:14 -657.910433 0.1731 BFGS: 156 13:23:14 -657.919085 0.1707 BFGS: 157 13:23:14 -657.927700 0.1682 BFGS: 158 13:23:14 -657.936268 0.1655 BFGS: 159 13:23:14 -657.944786 0.1628 BFGS: 160 13:23:14 -657.953244 0.1600 BFGS: 161 13:23:14 -657.961639 0.1571 BFGS: 162 13:23:14 -657.969965 0.1541 BFGS: 163 13:23:14 -657.978217 0.1526 BFGS: 164 13:23:14 -657.986391 0.1509 BFGS: 165 13:23:15 -657.994484 0.1495 BFGS: 166 13:23:15 -658.002492 0.1476 BFGS: 167 13:23:15 -658.010412 0.1460 BFGS: 168 13:23:15 -658.018241 0.1440 BFGS: 169 13:23:15 -658.025977 0.1422 BFGS: 170 13:23:15 -658.033151 0.1400 BFGS: 171 13:23:15 -658.040176 0.1321 BFGS: 172 13:23:15 -658.047096 0.1288 BFGS: 173 13:23:16 -658.053860 0.1288 BFGS: 174 13:23:16 -658.060506 0.1280 BFGS: 175 13:23:16 -658.067045 0.1283 BFGS: 176 13:23:16 -658.073490 0.1286 BFGS: 177 13:23:16 -658.079842 0.1286 BFGS: 178 13:23:16 -658.086109 0.1285 BFGS: 179 13:23:16 -658.092288 0.1283 BFGS: 180 13:23:16 -658.098383 0.1279 BFGS: 181 13:23:16 -658.104392 0.1273 BFGS: 182 13:23:17 -658.110310 0.1266 BFGS: 183 13:23:17 -658.115645 0.1258 BFGS: 184 13:23:17 -658.120956 0.1248 BFGS: 185 13:23:17 -658.126116 0.1238 BFGS: 186 13:23:17 -658.131182 0.1228 BFGS: 187 13:23:17 -658.136133 0.1216 BFGS: 188 13:23:17 -658.141000 0.1202 BFGS: 189 13:23:17 -658.145768 0.1187 BFGS: 190 13:23:17 -658.150450 0.1170 BFGS: 191 13:23:17 -658.155041 0.1151 BFGS: 192 13:23:18 -658.159543 0.1131 BFGS: 193 13:23:18 -658.163953 0.1110 BFGS: 194 13:23:18 -658.168269 0.1087 BFGS: 195 13:23:18 -658.172489 0.1064 BFGS: 196 13:23:18 -658.176617 0.1039 BFGS: 197 13:23:18 -658.180635 0.1013 BFGS: 198 13:23:19 -658.184632 0.0987 BFGS: 199 13:23:19 -658.188603 0.0960 BFGS: 200 13:23:19 -658.192178 0.0929 BFGS: 201 13:23:19 -658.195634 0.0952 BFGS: 202 13:23:19 -658.199037 0.1135 BFGS: 203 13:23:19 -658.202623 0.1257 BFGS: 204 13:23:19 -658.206550 0.1086 BFGS: 205 13:23:19 -658.210237 0.0906 BFGS: 206 13:23:19 -658.213579 0.0741 BFGS: 207 13:23:20 -658.216634 0.0642 BFGS: 208 13:23:20 -658.219473 0.0592 BFGS: 209 13:23:20 -658.222149 0.0544 BFGS: 210 13:23:20 -658.224694 0.0496 BFGS: 211 13:23:20 -658.227117 0.0455 BFGS: 212 13:23:20 -658.229425 0.0454 BFGS: 213 13:23:20 -658.231136 0.1108 BFGS: 214 13:23:20 -658.233268 0.0925 BFGS: 215 13:23:20 -658.235968 0.0557 BFGS: 216 13:23:21 -658.239264 0.0637 BFGS: 217 13:23:21 -658.242393 0.0851 BFGS: 218 13:23:21 -658.245485 0.1312 BFGS: 219 13:23:21 -658.247906 0.1139 BFGS: 220 13:23:21 -658.251680 0.0989 BFGS: 221 13:23:21 -658.254265 0.1082 BFGS: 222 13:23:21 -658.256032 0.1142 BFGS: 223 13:23:21 -658.258001 0.1066 BFGS: 224 13:23:21 -658.259623 0.0823 BFGS: 225 13:23:21 -658.261097 0.0804 BFGS: 226 13:23:22 -658.262445 0.0784 BFGS: 227 13:23:22 -658.263751 0.0721 BFGS: 228 13:23:22 -658.265056 0.0709 BFGS: 229 13:23:22 -658.266377 0.0693 BFGS: 230 13:23:22 -658.267496 0.1036 BFGS: 231 13:23:22 -658.268768 0.1491 BFGS: 232 13:23:22 -658.269919 0.1175 BFGS: 233 13:23:23 -658.271211 0.1270 BFGS: 234 13:23:23 -658.272413 0.0988 BFGS: 235 13:23:23 -658.274499 0.0735 BFGS: 236 13:23:23 -658.275738 0.0645 BFGS: 237 13:23:23 -658.275441 0.1268 BFGS: 238 13:23:23 -658.277225 0.1001 BFGS: 239 13:23:23 -658.277397 0.0794 BFGS: 240 13:23:23 -658.279377 0.0630 BFGS: 241 13:23:23 -658.278783 0.1554 BFGS: 242 13:23:23 -658.280837 0.1200 BFGS: 243 13:23:24 -658.282572 0.0740 BFGS: 244 13:23:24 -658.284003 0.0787 BFGS: 245 13:23:24 -658.285885 0.0803 BFGS: 246 13:23:24 -658.289840 0.0690 BFGS: 247 13:23:24 -658.292745 0.0706 BFGS: 248 13:23:24 -658.295784 0.0981 BFGS: 249 13:23:24 -658.298711 0.0944 BFGS: 250 13:23:24 -658.302405 0.1410 BFGS: 251 13:23:24 -658.305854 0.1091 BFGS: 252 13:23:24 -658.309779 0.1507 BFGS: 253 13:23:25 -658.313466 0.1200 BFGS: 254 13:23:25 -658.316964 0.1057 BFGS: 255 13:23:25 -658.318969 0.1083 BFGS: 256 13:23:25 -658.321286 0.0935 BFGS: 257 13:23:25 -658.322919 0.0638 BFGS: 258 13:23:25 -658.325334 0.0984 BFGS: 259 13:23:25 -658.326053 0.1110 BFGS: 260 13:23:25 -658.328189 0.0931 BFGS: 261 13:23:25 -658.330286 0.0687 BFGS: 262 13:23:25 -658.331538 0.0675 BFGS: 263 13:23:26 -658.332941 0.0880 BFGS: 264 13:23:26 -658.333851 0.0562 BFGS: 265 13:23:26 -658.334653 0.0941 BFGS: 266 13:23:26 -658.335305 0.0897 BFGS: 267 13:23:26 -658.335429 0.1139 BFGS: 268 13:23:26 -658.336247 0.0809 BFGS: 269 13:23:26 -658.336040 0.1078 BFGS: 270 13:23:26 -658.336586 0.0792 BFGS: 271 13:23:26 -658.336689 0.0655 BFGS: 272 13:23:27 -658.337160 0.0513 BFGS: 273 13:23:27 -658.337424 0.1067 BFGS: 274 13:23:27 -658.337807 0.0865 BFGS: 275 13:23:27 -658.338324 0.0636 BFGS: 276 13:23:27 -658.338736 0.0415 BFGS: 277 13:23:27 -658.339166 0.0833 BFGS: 278 13:23:27 -658.339400 0.0665 BFGS: 279 13:23:27 -658.339738 0.0753 BFGS: 280 13:23:27 -658.340029 0.0561 BFGS: 281 13:23:28 -658.340065 0.0859 BFGS: 282 13:23:28 -658.340276 0.0849 BFGS: 283 13:23:28 -658.339924 0.0928 BFGS: 284 13:23:28 -658.340478 0.0922 BFGS: 285 13:23:28 -658.339721 0.0871 BFGS: 286 13:23:28 -658.340483 0.0531 BFGS: 287 13:23:28 -658.340754 0.0433 BFGS: 288 13:23:28 -658.340231 0.0991 BFGS: 289 13:23:28 -658.340790 0.0656 BFGS: 290 13:23:29 -658.340924 0.0601 BFGS: 291 13:23:29 -658.340462 0.0981 BFGS: 292 13:23:29 -658.340927 0.0545 BFGS: 293 13:23:29 -658.341072 0.0898 BFGS: 294 13:23:29 -658.341225 0.0491 BFGS: 295 13:23:29 -658.341364 0.0574 BFGS: 296 13:23:29 -658.341303 0.1039 BFGS: 297 13:23:29 -658.341593 0.0513 BFGS: 298 13:23:29 -658.341609 0.0861 BFGS: 299 13:23:29 -658.341700 0.0995 BFGS: 300 13:23:30 -658.341793 0.0613 BFGS: 301 13:23:30 -658.341884 0.0937 BFGS: 302 13:23:30 -658.342014 0.0485 BFGS: 303 13:23:30 -658.342076 0.0926 BFGS: 304 13:23:30 -658.342237 0.0789 BFGS: 305 13:23:30 -658.342351 0.0521 BFGS: 306 13:23:30 -658.342429 0.0355 BFGS: 307 13:23:30 -658.342482 0.0304 BFGS: 308 13:23:30 -658.342436 0.0914 BFGS: 309 13:23:30 -658.342539 0.0876 BFGS: 310 13:23:31 -658.342481 0.0861 BFGS: 311 13:23:31 -658.342578 0.0816 BFGS: 312 13:23:31 -658.342396 0.1010 BFGS: 313 13:23:31 -658.342622 0.0274 BFGS: 314 13:23:31 -658.342642 0.0240 BFGS: 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0.0275 BFGS: 3397 13:40:44 -658.341222 0.0818 BFGS: 3398 13:40:44 -658.342816 0.0247 BFGS: 3399 13:40:44 -658.343040 0.0227 BFGS: 3400 13:40:44 -658.339202 0.0821 BFGS: 3401 13:40:45 -658.343185 0.0809 BFGS: 3402 13:40:45 -658.341872 0.0325 BFGS: 3403 13:40:45 -658.342274 0.0291 BFGS: 3404 13:40:46 -658.341876 0.0813 BFGS: 3405 13:40:46 -658.342631 0.0262 BFGS: 3406 13:40:46 -658.342873 0.0242 BFGS: 3407 13:40:47 -658.339780 0.0820 BFGS: 3408 13:40:47 -658.343159 0.0215 BFGS: 3409 13:40:48 -658.342954 0.0810 BFGS: 3410 13:40:48 -658.343200 0.0212 BFGS: 3411 13:40:48 -658.343232 0.0208 BFGS: 3412 13:40:49 -658.338476 0.0827 BFGS: 3413 13:40:49 -658.342457 0.0812 BFGS: 3414 13:40:50 -658.342116 0.0308 BFGS: 3415 13:40:50 -658.342488 0.0275 BFGS: 3416 13:40:50 -658.341210 0.0818 BFGS: 3417 13:40:51 -658.342817 0.0247 BFGS: 3418 13:40:51 -658.343041 0.0227 BFGS: 3419 13:40:51 -658.339184 0.0822 BFGS: 3420 13:40:52 -658.343178 0.0809 BFGS: 3421 13:40:52 -658.341871 0.0326 BFGS: 3422 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0.0276 BFGS: 5080 13:48:00 -658.340761 0.0832 BFGS: 5081 13:48:00 -658.342797 0.0243 BFGS: 5082 13:48:00 -658.343049 0.0222 BFGS: 5083 13:48:00 -658.338476 0.0833 BFGS: 5084 13:48:01 -658.342991 0.0813 BFGS: 5085 13:48:01 -658.341745 0.0328 BFGS: 5086 13:48:01 -658.342194 0.0292 BFGS: 5087 13:48:01 -658.341528 0.0820 BFGS: 5088 13:48:01 -658.342593 0.0260 BFGS: 5089 13:48:01 -658.342862 0.0238 BFGS: 5090 13:48:02 -658.339166 0.0830 BFGS: 5091 13:48:03 -658.343182 0.0209 BFGS: 5092 13:48:03 -658.342741 0.0814 BFGS: 5093 13:48:03 -658.343227 0.0205 BFGS: 5094 13:48:04 -658.343262 0.0201 BFGS: 5095 13:48:04 -658.337619 0.0843 BFGS: 5096 13:48:04 -658.342171 0.0817 BFGS: 5097 13:48:05 -658.342006 0.0309 BFGS: 5098 13:48:05 -658.342425 0.0276 BFGS: 5099 13:48:05 -658.340754 0.0830 BFGS: 5100 13:48:06 -658.342797 0.0243 BFGS: 5101 13:48:06 -658.343049 0.0222 BFGS: 5102 13:48:06 -658.338464 0.0834 BFGS: 5103 13:48:06 -658.342988 0.0813 BFGS: 5104 13:48:06 -658.341743 0.0327 BFGS: 5105 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0.0293 BFGS: 6763 13:55:38 -658.342455 0.0265 BFGS: 6764 13:55:38 -658.340922 0.0821 BFGS: 6765 13:55:39 -658.342802 0.0238 BFGS: 6766 13:55:39 -658.343041 0.0220 BFGS: 6767 13:55:39 -658.338743 0.0827 BFGS: 6768 13:55:40 -658.343064 0.0812 BFGS: 6769 13:55:40 -658.341821 0.0308 BFGS: 6770 13:55:40 -658.342263 0.0277 BFGS: 6771 13:55:41 -658.341596 0.0817 BFGS: 6772 13:55:41 -658.342628 0.0251 BFGS: 6773 13:55:41 -658.342880 0.0232 BFGS: 6774 13:55:41 -658.339365 0.0825 BFGS: 6775 13:55:42 -658.343181 0.0207 BFGS: 6776 13:55:42 -658.342776 0.0813 BFGS: 6777 13:55:42 -658.343224 0.0204 BFGS: 6778 13:55:43 -658.343258 0.0203 BFGS: 6779 13:55:43 -658.337881 0.0833 BFGS: 6780 13:55:43 -658.342227 0.0816 BFGS: 6781 13:55:43 -658.342077 0.0294 BFGS: 6782 13:55:44 -658.342462 0.0265 BFGS: 6783 13:55:45 -658.340903 0.0822 BFGS: 6784 13:55:45 -658.342808 0.0238 BFGS: 6785 13:55:45 -658.343046 0.0219 BFGS: 6786 13:55:46 -658.338727 0.0827 BFGS: 6787 13:55:46 -658.343046 0.0813 BFGS: 6788 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0.0208 BFGS: 6814 13:55:55 -658.342805 0.0813 BFGS: 6815 13:55:56 -658.343217 0.0204 BFGS: 6816 13:55:56 -658.343251 0.0203 BFGS: 6817 13:55:57 -658.337905 0.0832 BFGS: 6818 13:55:57 -658.342251 0.0816 BFGS: 6819 13:55:57 -658.342068 0.0294 BFGS: 6820 13:55:58 -658.342455 0.0265 BFGS: 6821 13:55:58 -658.340923 0.0822 BFGS: 6822 13:55:58 -658.342802 0.0238 BFGS: 6823 13:55:59 -658.343041 0.0220 BFGS: 6824 13:55:59 -658.338744 0.0827 BFGS: 6825 13:56:00 -658.343065 0.0813 BFGS: 6826 13:56:00 -658.341822 0.0309 BFGS: 6827 13:56:01 -658.342263 0.0278 BFGS: 6828 13:56:01 -658.341597 0.0817 BFGS: 6829 13:56:02 -658.342629 0.0251 BFGS: 6830 13:56:02 -658.342880 0.0232 BFGS: 6831 13:56:03 -658.339366 0.0825 BFGS: 6832 13:56:03 -658.343181 0.0207 BFGS: 6833 13:56:03 -658.342777 0.0813 BFGS: 6834 13:56:04 -658.343224 0.0204 BFGS: 6835 13:56:04 -658.343258 0.0203 BFGS: 6836 13:56:04 -658.337882 0.0833 BFGS: 6837 13:56:05 -658.342228 0.0816 BFGS: 6838 13:56:05 -658.342077 0.0293 BFGS: 6839 13:56:05 -658.342462 0.0264 BFGS: 6840 13:56:06 -658.340903 0.0822 BFGS: 6841 13:56:06 -658.342808 0.0238 BFGS: 6842 13:56:06 -658.343046 0.0219 BFGS: 6843 13:56:07 -658.338727 0.0827 BFGS: 6844 13:56:07 -658.343047 0.0813 BFGS: 6845 13:56:07 -658.341824 0.0308 BFGS: 6846 13:56:08 -658.342235 0.0279 BFGS: 6847 13:56:08 -658.341678 0.0816 BFGS: 6848 13:56:08 -658.342605 0.0253 BFGS: 6849 13:56:09 -658.342858 0.0234 BFGS: 6850 13:56:09 -658.339438 0.0824 BFGS: 6851 13:56:10 -658.343162 0.0209 BFGS: 6852 13:56:10 -658.342850 0.0813 BFGS: 6853 13:56:10 -658.343206 0.0206 BFGS: 6854 13:56:11 -658.343240 0.0203 BFGS: 6855 13:56:11 -658.337948 0.0832 BFGS: 6856 13:56:11 -658.342293 0.0815 BFGS: 6857 13:56:11 -658.342055 0.0295 BFGS: 6858 13:56:12 -658.342443 0.0266 BFGS: 6859 13:56:12 -658.340962 0.0822 BFGS: 6860 13:56:12 -658.342791 0.0239 BFGS: 6861 13:56:13 -658.343031 0.0220 BFGS: 6862 13:56:13 -658.338778 0.0827 BFGS: 6863 13:56:13 -658.343098 0.0813 BFGS: 6864 13:56:13 -658.341810 0.0310 BFGS: 6865 13:56:14 -658.342252 0.0279 BFGS: 6866 13:56:14 -658.341631 0.0817 BFGS: 6867 13:56:14 -658.342619 0.0252 BFGS: 6868 13:56:15 -658.342872 0.0233 BFGS: 6869 13:56:15 -658.339395 0.0825 BFGS: 6870 13:56:15 -658.343173 0.0208 BFGS: 6871 13:56:16 -658.342806 0.0813 BFGS: 6872 13:56:16 -658.343217 0.0204 BFGS: 6873 13:56:16 -658.343251 0.0203 BFGS: 6874 13:56:17 -658.337907 0.0832 BFGS: 6875 13:56:17 -658.342252 0.0816 BFGS: 6876 13:56:18 -658.342069 0.0294 BFGS: 6877 13:56:18 -658.342455 0.0265 BFGS: 6878 13:56:18 -658.340925 0.0822 BFGS: 6879 13:56:19 -658.342802 0.0238 BFGS: 6880 13:56:19 -658.343041 0.0220 BFGS: 6881 13:56:19 -658.338746 0.0827 BFGS: 6882 13:56:20 -658.343067 0.0813 BFGS: 6883 13:56:20 -658.341822 0.0308 BFGS: 6884 13:56:20 -658.342263 0.0278 BFGS: 6885 13:56:21 -658.341599 0.0817 BFGS: 6886 13:56:21 -658.342629 0.0251 BFGS: 6887 13:56:21 -658.342880 0.0232 BFGS: 6888 13:56:22 -658.339368 0.0825 BFGS: 6889 13:56:22 -658.343181 0.0207 BFGS: 6890 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0.0266 BFGS: 6916 13:56:32 -658.340965 0.0822 BFGS: 6917 13:56:32 -658.342791 0.0239 BFGS: 6918 13:56:32 -658.343031 0.0220 BFGS: 6919 13:56:33 -658.338783 0.0827 BFGS: 6920 13:56:33 -658.343100 0.0813 BFGS: 6921 13:56:33 -658.341811 0.0309 BFGS: 6922 13:56:34 -658.342253 0.0278 BFGS: 6923 13:56:34 -658.341633 0.0817 BFGS: 6924 13:56:34 -658.342620 0.0252 BFGS: 6925 13:56:34 -658.342872 0.0233 BFGS: 6926 13:56:35 -658.339399 0.0825 BFGS: 6927 13:56:35 -658.343173 0.0208 BFGS: 6928 13:56:35 -658.342809 0.0813 BFGS: 6929 13:56:36 -658.343217 0.0204 BFGS: 6930 13:56:36 -658.343251 0.0203 BFGS: 6931 13:56:36 -658.337912 0.0833 BFGS: 6932 13:56:37 -658.342255 0.0816 BFGS: 6933 13:56:37 -658.342069 0.0294 BFGS: 6934 13:56:37 -658.342455 0.0265 BFGS: 6935 13:56:37 -658.340929 0.0822 BFGS: 6936 13:56:38 -658.342802 0.0238 BFGS: 6937 13:56:38 -658.343041 0.0220 BFGS: 6938 13:56:38 -658.338751 0.0828 BFGS: 6939 13:56:39 -658.343069 0.0813 BFGS: 6940 13:56:39 -658.341823 0.0308 BFGS: 6941 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0.0204 BFGS: 7120 13:57:48 -658.343255 0.0203 BFGS: 7121 13:57:49 -658.337924 0.0833 BFGS: 7122 13:57:50 -658.342247 0.0816 BFGS: 7123 13:57:50 -658.342081 0.0293 BFGS: 7124 13:57:51 -658.342464 0.0264 BFGS: 7125 13:57:51 -658.340930 0.0822 BFGS: 7126 13:57:52 -658.342807 0.0238 BFGS: 7127 13:57:52 -658.343045 0.0219 BFGS: 7128 13:57:53 -658.338766 0.0828 BFGS: 7129 13:57:54 -658.343064 0.0813 BFGS: 7130 13:57:54 -658.341829 0.0308 BFGS: 7131 13:57:55 -658.342238 0.0279 BFGS: 7132 13:57:55 -658.341703 0.0817 BFGS: 7133 13:57:56 -658.342605 0.0253 BFGS: 7134 13:57:56 -658.342857 0.0234 BFGS: 7135 13:57:57 -658.339475 0.0824 BFGS: 7136 13:57:57 -658.343159 0.0209 BFGS: 7137 13:57:57 -658.342869 0.0813 BFGS: 7138 13:57:57 -658.343203 0.0206 BFGS: 7139 13:57:58 -658.343237 0.0204 BFGS: 7140 13:57:58 -658.337994 0.0832 BFGS: 7141 13:57:58 -658.342314 0.0816 BFGS: 7142 13:57:59 -658.342060 0.0295 BFGS: 7143 13:57:59 -658.342445 0.0266 BFGS: 7144 13:57:59 -658.340992 0.0822 BFGS: 7145 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0.0239 BFGS: 7222 13:58:16 -658.343030 0.0220 BFGS: 7223 13:58:17 -658.338832 0.0827 BFGS: 7224 13:58:17 -658.343116 0.0813 BFGS: 7225 13:58:17 -658.341822 0.0308 BFGS: 7226 13:58:17 -658.342259 0.0278 BFGS: 7227 13:58:17 -658.341663 0.0817 BFGS: 7228 13:58:17 -658.342622 0.0251 BFGS: 7229 13:58:17 -658.342871 0.0233 BFGS: 7230 13:58:17 -658.339447 0.0825 BFGS: 7231 13:58:18 -658.343170 0.0208 BFGS: 7232 13:58:18 -658.342830 0.0813 BFGS: 7233 13:58:18 -658.343213 0.0205 BFGS: 7234 13:58:18 -658.343247 0.0203 BFGS: 7235 13:58:18 -658.337972 0.0832 BFGS: 7236 13:58:18 -658.342279 0.0816 BFGS: 7237 13:58:18 -658.342077 0.0293 BFGS: 7238 13:58:18 -658.342459 0.0264 BFGS: 7239 13:58:18 -658.340965 0.0822 BFGS: 7240 13:58:19 -658.342802 0.0238 BFGS: 7241 13:58:19 -658.343039 0.0220 BFGS: 7242 13:58:19 -658.338806 0.0827 BFGS: 7243 13:58:19 -658.343089 0.0813 BFGS: 7244 13:58:19 -658.341833 0.0307 BFGS: 7245 13:58:19 -658.342268 0.0277 BFGS: 7246 13:58:19 -658.341636 0.0817 BFGS: 7247 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0.0251 BFGS: 7324 13:58:30 -658.342878 0.0232 BFGS: 7325 13:58:30 -658.339441 0.0825 BFGS: 7326 13:58:30 -658.343175 0.0208 BFGS: 7327 13:58:30 -658.342813 0.0813 BFGS: 7328 13:58:30 -658.343218 0.0205 BFGS: 7329 13:58:30 -658.343252 0.0203 BFGS: 7330 13:58:30 -658.337972 0.0832 BFGS: 7331 13:58:31 -658.342267 0.0816 BFGS: 7332 13:58:31 -658.342087 0.0292 BFGS: 7333 13:58:31 -658.342466 0.0264 BFGS: 7334 13:58:31 -658.340959 0.0821 BFGS: 7335 13:58:31 -658.342807 0.0238 BFGS: 7336 13:58:31 -658.343043 0.0219 BFGS: 7337 13:58:31 -658.338808 0.0827 BFGS: 7338 13:58:31 -658.343079 0.0813 BFGS: 7339 13:58:31 -658.341843 0.0307 BFGS: 7340 13:58:31 -658.342275 0.0276 BFGS: 7341 13:58:31 -658.341632 0.0817 BFGS: 7342 13:58:32 -658.342635 0.0250 BFGS: 7343 13:58:32 -658.342883 0.0232 BFGS: 7344 13:58:32 -658.339430 0.0825 BFGS: 7345 13:58:32 -658.343179 0.0207 BFGS: 7346 13:58:32 -658.342800 0.0814 BFGS: 7347 13:58:32 -658.343222 0.0205 BFGS: 7348 13:58:32 -658.343255 0.0203 BFGS: 7349 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14:07:21 -658.341820 0.0310 BFGS: 9900 14:07:21 -658.342256 0.0279 BFGS: 9901 14:07:21 -658.341692 0.0817 BFGS: 9902 14:07:21 -658.342620 0.0252 BFGS: 9903 14:07:22 -658.342869 0.0233 BFGS: 9904 14:07:22 -658.339480 0.0825 BFGS: 9905 14:07:22 -658.343167 0.0208 BFGS: 9906 14:07:23 -658.342850 0.0813 BFGS: 9907 14:07:23 -658.343211 0.0206 BFGS: 9908 14:07:23 -658.343244 0.0205 BFGS: 9909 14:07:24 -658.337999 0.0833 BFGS: 9910 14:07:24 -658.342300 0.0816 BFGS: 9911 14:07:24 -658.342077 0.0294 BFGS: 9912 14:07:25 -658.342459 0.0265 BFGS: 9913 14:07:25 -658.340986 0.0821 BFGS: 9914 14:07:25 -658.342802 0.0238 BFGS: 9915 14:07:26 -658.343038 0.0220 BFGS: 9916 14:07:26 -658.338828 0.0828 BFGS: 9917 14:07:26 -658.343102 0.0813 BFGS: 9918 14:07:27 -658.341830 0.0309 BFGS: 9919 14:07:27 -658.342237 0.0280 BFGS: 9920 14:07:27 -658.341747 0.0817 BFGS: 9921 14:07:27 -658.342603 0.0253 BFGS: 9922 14:07:28 -658.342854 0.0234 BFGS: 9923 14:07:28 -658.339528 0.0825 BFGS: 9924 14:07:29 -658.343155 0.0209 BFGS: 9925 14:07:29 -658.342899 0.0813 BFGS: 9926 14:07:30 -658.343198 0.0206 BFGS: 9927 14:07:30 -658.343232 0.0205 BFGS: 9928 14:07:30 -658.338045 0.0833 BFGS: 9929 14:07:30 -658.342345 0.0815 BFGS: 9930 14:07:30 -658.342061 0.0296 BFGS: 9931 14:07:30 -658.342446 0.0266 BFGS: 9932 14:07:31 -658.341029 0.0822 BFGS: 9933 14:07:31 -658.342790 0.0239 BFGS: 9934 14:07:31 -658.343028 0.0221 BFGS: 9935 14:07:32 -658.338865 0.0828 BFGS: 9936 14:07:32 -658.343140 0.0812 BFGS: 9937 14:07:33 -658.341819 0.0310 BFGS: 9938 14:07:33 -658.342256 0.0279 BFGS: 9939 14:07:33 -658.341690 0.0817 BFGS: 9940 14:07:34 -658.342620 0.0252 BFGS: 9941 14:07:34 -658.342869 0.0233 BFGS: 9942 14:07:34 -658.339476 0.0825 BFGS: 9943 14:07:35 -658.343168 0.0208 BFGS: 9944 14:07:35 -658.342848 0.0813 BFGS: 9945 14:07:35 -658.343211 0.0206 BFGS: 9946 14:07:36 -658.343244 0.0205 BFGS: 9947 14:07:36 -658.337994 0.0833 BFGS: 9948 14:07:36 -658.342298 0.0816 BFGS: 9949 14:07:37 -658.342076 0.0294 BFGS: 9950 14:07:37 -658.342459 0.0265 BFGS: 9951 14:07:37 -658.340984 0.0821 BFGS: 9952 14:07:37 -658.342802 0.0238 BFGS: 9953 14:07:38 -658.343038 0.0220 BFGS: 9954 14:07:38 -658.338824 0.0828 BFGS: 9955 14:07:38 -658.343100 0.0813 BFGS: 9956 14:07:38 -658.341829 0.0309 BFGS: 9957 14:07:38 -658.342237 0.0280 BFGS: 9958 14:07:38 -658.341745 0.0817 BFGS: 9959 14:07:38 -658.342603 0.0253 BFGS: 9960 14:07:38 -658.342855 0.0234 BFGS: 9961 14:07:38 -658.339525 0.0825 BFGS: 9962 14:07:38 -658.343155 0.0209 BFGS: 9963 14:07:38 -658.342898 0.0813 BFGS: 9964 14:07:39 -658.343199 0.0206 BFGS: 9965 14:07:39 -658.343233 0.0205 BFGS: 9966 14:07:39 -658.338041 0.0833 BFGS: 9967 14:07:39 -658.342343 0.0815 BFGS: 9968 14:07:39 -658.342061 0.0296 BFGS: 9969 14:07:39 -658.342446 0.0266 BFGS: 9970 14:07:40 -658.341026 0.0822 BFGS: 9971 14:07:40 -658.342790 0.0239 BFGS: 9972 14:07:40 -658.343028 0.0220 BFGS: 9973 14:07:40 -658.338861 0.0828 BFGS: 9974 14:07:40 -658.343139 0.0812 BFGS: 9975 14:07:40 -658.341819 0.0310 BFGS: 9976 14:07:40 -658.342256 0.0279 BFGS: 9977 14:07:40 -658.341688 0.0817 BFGS: 9978 14:07:41 -658.342620 0.0252 BFGS: 9979 14:07:41 -658.342869 0.0233 BFGS: 9980 14:07:41 -658.339472 0.0825 BFGS: 9981 14:07:41 -658.343168 0.0208 BFGS: 9982 14:07:41 -658.342846 0.0813 BFGS: 9983 14:07:41 -658.343211 0.0206 BFGS: 9984 14:07:41 -658.343245 0.0205 BFGS: 9985 14:07:41 -658.337990 0.0833 BFGS: 9986 14:07:41 -658.342296 0.0816 BFGS: 9987 14:07:41 -658.342076 0.0294 BFGS: 9988 14:07:42 -658.342459 0.0265 BFGS: 9989 14:07:42 -658.340981 0.0821 BFGS: 9990 14:07:42 -658.342802 0.0238 BFGS: 9991 14:07:42 -658.343038 0.0220 BFGS: 9992 14:07:42 -658.338820 0.0828 BFGS: 9993 14:07:42 -658.343099 0.0813 BFGS: 9994 14:07:42 -658.341829 0.0309 BFGS: 9995 14:07:43 -658.342237 0.0280 BFGS: 9996 14:07:43 -658.341743 0.0817 BFGS: 9997 14:07:43 -658.342603 0.0253 BFGS: 9998 14:07:43 -658.342855 0.0234 BFGS: 9999 14:07:43 -658.339522 0.0825 BFGS: 10000 14:07:43 -658.343155 0.0209 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.017618005779331588 eV/Angstrom Maximum stress component: 0.00024611269054093443 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[8.49256146e-02 0.00000000e+00 7.60761354e-01] [5.84925615e-01 5.00000000e-01 7.60761354e-01] [9.15197726e-01 0.00000000e+00 2.39775069e-01] [4.15197726e-01 5.00000000e-01 2.39775069e-01] [2.83745753e-01 0.00000000e+00 1.52103364e-02] [7.83745753e-01 5.00000000e-01 1.52103364e-02] [2.16310185e-01 2.68704145e-32 4.84822156e-01] [7.16310185e-01 5.00000000e-01 4.84822156e-01] [7.81456968e-01 0.00000000e+00 5.14721791e-01] [2.81456968e-01 5.00000000e-01 5.14721791e-01] [7.18568159e-01 0.00000000e+00 9.85326918e-01] [2.18568159e-01 5.00000000e-01 9.85326918e-01] [4.15159662e-01 0.00000000e+00 7.39267537e-01] [9.15159662e-01 5.00000000e-01 7.39267537e-01] [5.84838768e-01 0.00000000e+00 2.60267104e-01] [8.48387679e-02 5.00000000e-01 2.60267104e-01] [7.29023526e-01 8.73821562e-01 8.65568469e-01] [7.29023526e-01 1.26178438e-01 8.65568469e-01] [2.29023526e-01 3.73821562e-01 8.65568469e-01] [2.29023526e-01 6.26178438e-01 8.65568469e-01] [9.23491741e-02 1.39882678e-01 8.81982840e-01] [9.23491741e-02 8.60117322e-01 8.81982840e-01] [5.92349174e-01 6.39882678e-01 8.81982840e-01] [5.92349174e-01 3.60117322e-01 8.81982840e-01] [5.87240031e-01 1.40412933e-01 3.80089561e-01] [5.87240031e-01 8.59587067e-01 3.80089561e-01] [8.72400312e-02 6.40412933e-01 3.80089561e-01] [8.72400312e-02 3.59587067e-01 3.80089561e-01] [4.07632757e-01 1.39882711e-01 6.18035174e-01] [4.07632757e-01 8.60117289e-01 6.18035174e-01] [9.07632757e-01 6.39882711e-01 6.18035174e-01] [9.07632757e-01 3.60117289e-01 6.18035174e-01] [2.73160184e-01 8.73173259e-01 1.34433484e-01] [2.73160184e-01 1.26826741e-01 1.34433484e-01] [7.73160184e-01 3.73173259e-01 1.34433484e-01] [7.73160184e-01 6.26826741e-01 1.34433484e-01] [2.26903217e-01 8.73173690e-01 3.65602173e-01] [2.26903217e-01 1.26826310e-01 3.65602173e-01] [7.26903217e-01 3.73173690e-01 3.65602173e-01] [7.26903217e-01 6.26826310e-01 3.65602173e-01] [7.70982470e-01 8.73825826e-01 6.34477426e-01] [7.70982470e-01 1.26174174e-01 6.34477426e-01] [2.70982470e-01 3.73825826e-01 6.34477426e-01] [2.70982470e-01 6.26174174e-01 6.34477426e-01] [9.12833407e-01 1.40412970e-01 1.19958562e-01] [9.12833407e-01 8.59587030e-01 1.19958562e-01] [4.12833407e-01 6.40412970e-01 1.19958562e-01] [4.12833407e-01 3.59587030e-01 1.19958562e-01] [4.08194203e-01 8.89882464e-01 8.78462945e-01] [4.08194203e-01 1.10117536e-01 8.78462945e-01] [9.08194203e-01 3.89882464e-01 8.78462945e-01] [9.08194203e-01 6.10117536e-01 8.78462945e-01] [9.05834406e-01 1.09924262e-01 3.78298399e-01] [9.05834406e-01 8.90075738e-01 3.78298399e-01] [4.05834406e-01 6.09924262e-01 3.78298399e-01] [4.05834406e-01 3.90075738e-01 3.78298399e-01] [9.18223243e-02 1.10119236e-01 6.21583155e-01] [9.18223243e-02 8.89880764e-01 6.21583155e-01] [5.91822324e-01 6.10119236e-01 6.21583155e-01] [5.91822324e-01 3.89880764e-01 6.21583155e-01] [5.94223661e-01 8.90075892e-01 1.21736757e-01] [5.94223661e-01 1.09924108e-01 1.21736757e-01] [9.42236609e-02 3.90075892e-01 1.21736757e-01] [9.42236609e-02 6.09924108e-01 1.21736757e-01] [9.97019298e-01 2.94870668e-01 4.95920957e-01] [9.97019298e-01 7.05129332e-01 4.95920957e-01] [4.97019298e-01 7.94870668e-01 4.95920957e-01] [4.97019298e-01 2.05129332e-01 4.95920957e-01] [5.03029789e-01 7.05115218e-01 4.11836201e-03] [5.03029789e-01 2.94884782e-01 4.11836201e-03] [3.02978874e-03 2.05115218e-01 4.11836201e-03] [3.02978874e-03 7.94884782e-01 4.11836201e-03] [1.20358436e-01 0.00000000e+00 4.04147804e-01] [6.20358436e-01 5.00000000e-01 4.04147804e-01] [1.77519338e-01 0.00000000e+00 8.41954348e-01] [6.77519338e-01 5.00000000e-01 8.41954348e-01] [8.77522044e-01 0.00000000e+00 5.95424892e-01] [3.77522044e-01 5.00000000e-01 5.95424892e-01] [8.24748135e-01 0.00000000e+00 1.58506764e-01] [3.24748135e-01 5.00000000e-01 1.58506764e-01] [6.22498546e-01 0.00000000e+00 9.04624049e-01] [1.22498546e-01 5.00000000e-01 9.04624049e-01] [6.75308654e-01 0.00000000e+00 3.41534973e-01] [1.75308654e-01 5.00000000e-01 3.41534973e-01] [3.22498651e-01 0.00000000e+00 6.58077199e-01] [8.22498651e-01 5.00000000e-01 6.58077199e-01] [3.79698525e-01 0.00000000e+00 9.58850677e-02] [8.79698525e-01 5.00000000e-01 9.58850677e-02] [5.74835229e-01 7.11204922e-01 9.67031473e-02] [5.74835229e-01 2.88795078e-01 9.67031473e-02] [7.48352292e-02 2.11204922e-01 9.67031473e-02] [7.48352292e-02 7.88795078e-01 9.67031473e-02] [7.30395771e-02 2.89057380e-01 5.96994867e-01] [7.30395771e-02 7.10942620e-01 5.96994867e-01] [5.73039577e-01 7.89057380e-01 5.96994867e-01] [5.73039577e-01 2.10942620e-01 5.96994867e-01] [9.25225224e-01 2.88792881e-01 4.03336453e-01] [9.25225224e-01 7.11207119e-01 4.03336453e-01] [4.25225224e-01 7.88792881e-01 4.03336453e-01] [4.25225224e-01 2.11207119e-01 4.03336453e-01] [4.26973958e-01 7.10940516e-01 9.03043571e-01] [4.26973958e-01 2.89059484e-01 9.03043571e-01] [9.26973958e-01 2.10940516e-01 9.03043571e-01] [9.26973958e-01 7.89059484e-01 9.03043571e-01]] cellpar = Cell([[8.024337880756141, 3.8536133766713275e-17, 0.14667544248893125], [4.2161466173399016e-17, 10.09180323012911, 5.087435011830246e-17], [-8.115598655378767, 4.3557279126841864e-17, 18.127781767806947]]) forces = [[-1.76180058e-02 -2.89543593e-20 1.20022978e-02] [-1.76180058e-02 -2.89543593e-20 1.20022978e-02] [ 1.75888549e-02 2.93676577e-20 -1.18803074e-02] [ 1.75888549e-02 2.93676577e-20 -1.18803074e-02] [-5.21607793e-06 1.02722984e-24 5.67923536e-06] [-5.21607793e-06 1.02722984e-24 5.67923536e-06] [-2.12000765e-06 3.97849843e-23 1.10259343e-05] [-2.12000765e-06 3.97849843e-23 1.10259343e-05] [-5.66893360e-06 -8.80435880e-23 -1.35716227e-05] [-5.66893360e-06 -8.80435880e-23 -1.35716227e-05] [-1.17881704e-05 -2.99758039e-24 1.16570129e-05] [-1.17881704e-05 -2.99758039e-24 1.16570129e-05] [ 1.67848093e-02 2.70143757e-20 -1.15610513e-02] [ 1.67848093e-02 2.70143757e-20 -1.15610513e-02] [-1.75022331e-02 -2.91051635e-20 1.18478994e-02] [-1.75022331e-02 -2.91051635e-20 1.18478994e-02] [-2.47822150e-05 2.98722987e-05 -3.67325429e-05] [-2.47822150e-05 -2.98722987e-05 -3.67325429e-05] [-2.47822150e-05 2.98722987e-05 -3.67325429e-05] [-2.47822150e-05 -2.98722987e-05 -3.67325429e-05] [ 5.46324154e-04 -3.22181420e-04 -1.54747101e-04] [ 5.46324154e-04 3.22181420e-04 -1.54747101e-04] [ 5.46324154e-04 -3.22181420e-04 -1.54747101e-04] [ 5.46324154e-04 3.22181420e-04 -1.54747101e-04] [ 8.75120455e-05 -2.21810250e-04 -8.98225348e-05] [ 8.75120455e-05 2.21810250e-04 -8.98225348e-05] [ 8.75120455e-05 -2.21810250e-04 -8.98225348e-05] [ 8.75120455e-05 2.21810250e-04 -8.98225348e-05] [-2.35069057e-04 -2.57293813e-04 1.18225734e-04] [-2.35069057e-04 2.57293813e-04 1.18225734e-04] [-2.35069057e-04 -2.57293813e-04 1.18225734e-04] [-2.35069057e-04 2.57293813e-04 1.18225734e-04] [-1.49942617e-05 -3.06687071e-06 -1.75790286e-06] [-1.49942617e-05 3.06687071e-06 -1.75790286e-06] [-1.49942617e-05 -3.06687071e-06 -1.75790286e-06] [-1.49942617e-05 3.06687071e-06 -1.75790286e-06] [ 1.46041342e-05 4.60269096e-06 5.73339129e-06] [ 1.46041342e-05 -4.60269096e-06 5.73339129e-06] [ 1.46041342e-05 4.60269096e-06 5.73339129e-06] [ 1.46041342e-05 -4.60269096e-06 5.73339129e-06] [-1.37409212e-05 1.05403318e-05 1.33897682e-05] [-1.37409212e-05 -1.05403318e-05 1.33897682e-05] [-1.37409212e-05 1.05403318e-05 1.33897682e-05] [-1.37409212e-05 -1.05403318e-05 1.33897682e-05] [-2.29357284e-04 -2.45333748e-04 9.92795531e-05] [-2.29357284e-04 2.45333748e-04 9.92795531e-05] [-2.29357284e-04 -2.45333748e-04 9.92795531e-05] [-2.29357284e-04 2.45333748e-04 9.92795531e-05] [-1.33208984e-04 1.42158379e-04 -9.82888245e-05] [-1.33208984e-04 -1.42158379e-04 -9.82888245e-05] [-1.33208984e-04 1.42158379e-04 -9.82888245e-05] [-1.33208984e-04 -1.42158379e-04 -9.82888245e-05] [-1.40300492e-04 -1.24530569e-04 -1.02149356e-04] [-1.40300492e-04 1.24530569e-04 -1.02149356e-04] [-1.40300492e-04 -1.24530569e-04 -1.02149356e-04] [-1.40300492e-04 1.24530569e-04 -1.02149356e-04] [ 1.43381433e-04 -1.25367684e-04 9.23952570e-05] [ 1.43381433e-04 1.25367684e-04 9.23952570e-05] [ 1.43381433e-04 -1.25367684e-04 9.23952570e-05] [ 1.43381433e-04 1.25367684e-04 9.23952570e-05] [ 1.34672251e-04 1.36871909e-04 1.07463111e-04] [ 1.34672251e-04 -1.36871909e-04 1.07463111e-04] [ 1.34672251e-04 1.36871909e-04 1.07463111e-04] [ 1.34672251e-04 -1.36871909e-04 1.07463111e-04] [-6.00780898e-06 -1.18217356e-07 -4.76341120e-05] [-6.00780898e-06 1.18217356e-07 -4.76341120e-05] [-6.00780898e-06 -1.18217356e-07 -4.76341120e-05] [-6.00780898e-06 1.18217356e-07 -4.76341120e-05] [ 4.11575246e-05 -5.95477135e-06 -2.21713210e-04] [ 4.11575246e-05 5.95477135e-06 -2.21713210e-04] [ 4.11575246e-05 -5.95477135e-06 -2.21713210e-04] [ 4.11575246e-05 5.95477135e-06 -2.21713210e-04] [-1.64677436e-04 -1.10768127e-21 -7.31708515e-05] [-1.64677436e-04 -1.10768127e-21 -7.31708515e-05] [-1.67015120e-02 -2.71642971e-20 1.14407911e-02] [-1.67015120e-02 -2.71642971e-20 1.14407911e-02] [ 2.10336266e-04 1.27875891e-21 6.33330420e-05] [ 2.10336266e-04 1.27875891e-21 6.33330420e-05] [ 1.75441721e-02 2.95118094e-20 -1.18016841e-02] [ 1.75441721e-02 2.95118094e-20 -1.18016841e-02] [-1.28008961e-04 -6.96616681e-22 -2.04684767e-05] [-1.28008961e-04 -6.96616681e-22 -2.04684767e-05] [-1.75979216e-02 -2.92491126e-20 1.19160348e-02] [-1.75979216e-02 -2.92491126e-20 1.19160348e-02] [ 1.75263009e-02 2.82169713e-20 -1.20697392e-02] [ 1.75263009e-02 2.82169713e-20 -1.20697392e-02] [ 1.00319958e-04 7.58499362e-22 6.31121147e-05] [ 1.00319958e-04 7.58499362e-22 6.31121147e-05] [ 6.67244464e-05 1.25010412e-05 4.51740127e-04] [ 6.67244464e-05 -1.25010412e-05 4.51740127e-04] [ 6.67244464e-05 1.25010412e-05 4.51740127e-04] [ 6.67244464e-05 -1.25010412e-05 4.51740127e-04] [ 5.15722640e-05 -9.94341286e-05 2.44904381e-05] [ 5.15722640e-05 9.94341286e-05 2.44904381e-05] [ 5.15722640e-05 -9.94341286e-05 2.44904381e-05] [ 5.15722640e-05 9.94341286e-05 2.44904381e-05] [ 7.82361441e-05 2.18187728e-05 -4.19020524e-05] [ 7.82361441e-05 -2.18187728e-05 -4.19020524e-05] [ 7.82361441e-05 2.18187728e-05 -4.19020524e-05] [ 7.82361441e-05 -2.18187728e-05 -4.19020524e-05] [-3.75544090e-04 1.99329922e-04 -8.88884091e-05] [-3.75544090e-04 -1.99329922e-04 -8.88884091e-05] [-3.75544090e-04 1.99329922e-04 -8.88884091e-05] [-3.75544090e-04 -1.99329922e-04 -8.88884091e-05]] stress = [-2.46112691e-04 1.18606628e-05 -1.08378703e-04 2.96298366e-20 1.75192315e-04 -4.79729794e-20] energy per atom = -6.256089245127216 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A9B4_mC104_8_8a14b_8a4b, while relaxed is A9B4_mC104_12_4i7j_4i2j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.