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 07:06:06 -634.643121 9.215931 BFGS: 1 07:06:07 -639.818263 6.375184 BFGS: 2 07:06:09 -636.864715 9.099389 BFGS: 3 07:06:10 -639.692829 7.951913 BFGS: 4 07:06:10 -641.567822 2.998803 BFGS: 5 07:06:11 -642.738861 7.897885 BFGS: 6 07:06:12 -643.669014 6.941002 BFGS: 7 07:06:13 -641.469136 9.364108 BFGS: 8 07:06:13 -643.314883 8.433010 BFGS: 9 07:06:14 -644.234755 6.095527 BFGS: 10 07:06:15 -646.254251 5.304006 BFGS: 11 07:06:15 -646.081761 7.149471 BFGS: 12 07:06:16 -647.200860 5.865376 BFGS: 13 07:06:17 -647.011601 6.809842 BFGS: 14 07:06:17 -647.748584 7.542333 BFGS: 15 07:06:18 -648.242616 8.214870 BFGS: 16 07:06:18 -649.529252 5.676968 BFGS: 17 07:06:19 -649.952579 6.446877 BFGS: 18 07:06:19 -650.172814 3.712274 BFGS: 19 07:06:21 -650.619216 3.645287 BFGS: 20 07:06:21 -650.909768 4.536229 BFGS: 21 07:06:22 -651.196141 4.733682 BFGS: 22 07:06:22 -651.432693 2.787590 BFGS: 23 07:06:24 -651.661101 1.626344 BFGS: 24 07:06:24 -651.847794 1.386747 BFGS: 25 07:06:25 -652.033305 1.220342 BFGS: 26 07:06:27 -652.213726 1.195220 BFGS: 27 07:06:28 -652.379658 1.186644 BFGS: 28 07:06:30 -652.538577 1.186104 BFGS: 29 07:06:31 -652.686441 1.168699 BFGS: 30 07:06:32 -652.829591 1.159751 BFGS: 31 07:06:33 -652.963688 1.158713 BFGS: 32 07:06:34 -653.085000 1.137730 BFGS: 33 07:06:34 -653.201163 1.135374 BFGS: 34 07:06:35 -653.308802 1.108619 BFGS: 35 07:06:36 -653.411334 1.101464 BFGS: 36 07:06:37 -653.507598 1.071263 BFGS: 37 07:06:37 -653.599262 1.053500 BFGS: 38 07:06:38 -653.686238 1.023555 BFGS: 39 07:06:39 -653.769553 1.000179 BFGS: 40 07:06:40 -653.849251 0.971153 BFGS: 41 07:06:40 -653.926273 0.946443 BFGS: 42 07:06:41 -654.000596 0.918199 BFGS: 43 07:06:42 -654.073205 0.892896 BFGS: 44 07:06:43 -654.143919 0.865674 BFGS: 45 07:06:43 -654.213690 0.839612 BFGS: 46 07:06:44 -654.282328 0.814125 BFGS: 47 07:06:45 -654.350588 0.787616 BFGS: 48 07:06:46 -654.418455 0.763685 BFGS: 49 07:06:47 -654.486363 0.737721 BFGS: 50 07:06:47 -654.554290 0.715090 BFGS: 51 07:06:48 -654.622490 0.689964 BFGS: 52 07:06:50 -654.690714 0.670537 BFGS: 53 07:06:51 -654.759222 0.650181 BFGS: 54 07:06:51 -654.827660 0.632357 BFGS: 55 07:06:53 -654.896351 0.611832 BFGS: 56 07:06:54 -654.965204 0.594658 BFGS: 57 07:06:55 -655.034137 0.573915 BFGS: 58 07:06:56 -655.103294 0.557311 BFGS: 59 07:06:57 -655.172269 0.536558 BFGS: 60 07:06:58 -655.241395 0.519717 BFGS: 61 07:07:00 -655.310227 0.499506 BFGS: 62 07:07:00 -655.379019 0.484111 BFGS: 63 07:07:01 -655.447439 0.482305 BFGS: 64 07:07:02 -655.515556 0.479478 BFGS: 65 07:07:03 -655.583227 0.475103 BFGS: 66 07:07:04 -655.650286 0.469830 BFGS: 67 07:07:05 -655.716896 0.463149 BFGS: 68 07:07:06 -655.782490 0.455777 BFGS: 69 07:07:07 -655.847750 0.447087 BFGS: 70 07:07:08 -655.911509 0.445164 BFGS: 71 07:07:09 -655.975045 0.450024 BFGS: 72 07:07:10 -656.036916 0.450798 BFGS: 73 07:07:11 -656.098423 0.454086 BFGS: 74 07:07:12 -656.158417 0.455008 BFGS: 75 07:07:14 -656.217834 0.456730 BFGS: 76 07:07:15 -656.275790 0.457648 BFGS: 77 07:07:16 -656.333046 0.457965 BFGS: 78 07:07:18 -656.388790 0.458852 BFGS: 79 07:07:19 -656.443748 0.457879 BFGS: 80 07:07:20 -656.497188 0.458609 BFGS: 81 07:07:21 -656.549714 0.456719 BFGS: 82 07:07:22 -656.600818 0.457028 BFGS: 83 07:07:24 -656.650857 0.454486 BFGS: 84 07:07:25 -656.699563 0.454366 BFGS: 85 07:07:27 -656.747062 0.451116 BFGS: 86 07:07:28 -656.793271 0.450710 BFGS: 87 07:07:29 -656.838134 0.446756 BFGS: 88 07:07:30 -656.882184 0.445146 BFGS: 89 07:07:31 -656.925385 0.440352 BFGS: 90 07:07:32 -656.966915 0.439007 BFGS: 91 07:07:33 -657.007030 0.434606 BFGS: 92 07:07:34 -657.045800 0.431849 BFGS: 93 07:07:35 -657.083220 0.427541 BFGS: 94 07:07:35 -657.120707 0.422486 BFGS: 95 07:07:36 -657.156105 0.418193 BFGS: 96 07:07:37 -657.189354 0.415273 BFGS: 97 07:07:38 -657.221591 0.409753 BFGS: 98 07:07:40 -657.252321 0.405961 BFGS: 99 07:07:41 -657.281892 0.400706 BFGS: 100 07:07:43 -657.308719 0.397132 BFGS: 101 07:07:44 -657.332197 0.393494 BFGS: 102 07:07:45 -657.354251 0.395025 BFGS: 103 07:07:47 -657.377708 0.386218 BFGS: 104 07:07:48 -657.400764 0.384808 BFGS: 105 07:07:49 -657.422751 0.368068 BFGS: 106 07:07:50 -657.442077 0.369325 BFGS: 107 07:07:51 -657.458406 0.345457 BFGS: 108 07:07:52 -657.476095 0.348656 BFGS: 109 07:07:53 -657.492781 0.344122 BFGS: 110 07:07:53 -657.505953 0.329212 BFGS: 111 07:07:54 -657.517517 0.321848 BFGS: 112 07:07:55 -657.528064 0.306956 BFGS: 113 07:07:56 -657.538074 0.294415 BFGS: 114 07:07:57 -657.548857 0.279648 BFGS: 115 07:07:58 -657.564512 0.252379 BFGS: 116 07:07:58 -657.577968 0.246819 BFGS: 117 07:07:59 -657.590599 0.239784 BFGS: 118 07:08:00 -657.603469 0.235032 BFGS: 119 07:08:01 -657.616198 0.230402 BFGS: 120 07:08:02 -657.628550 0.226371 BFGS: 121 07:08:02 -657.640310 0.222493 BFGS: 122 07:08:03 -657.651335 0.218883 BFGS: 123 07:08:04 -657.661564 0.215482 BFGS: 124 07:08:05 -657.670988 0.212250 BFGS: 125 07:08:06 -657.679655 0.209259 BFGS: 126 07:08:07 -657.687642 0.206393 BFGS: 127 07:08:08 -657.695061 0.203768 BFGS: 128 07:08:09 -657.702028 0.201234 BFGS: 129 07:08:10 -657.708672 0.198914 BFGS: 130 07:08:11 -657.715108 0.196654 BFGS: 131 07:08:12 -657.721450 0.194564 BFGS: 132 07:08:13 -657.727784 0.192510 BFGS: 133 07:08:15 -657.734189 0.190580 BFGS: 134 07:08:16 -657.740711 0.188667 BFGS: 135 07:08:17 -657.747396 0.186838 BFGS: 136 07:08:19 -657.754257 0.185015 BFGS: 137 07:08:21 -657.761315 0.183244 BFGS: 138 07:08:22 -657.768564 0.181472 BFGS: 139 07:08:24 -657.776009 0.179731 BFGS: 140 07:08:25 -657.783634 0.180855 BFGS: 141 07:08:26 -657.791435 0.182902 BFGS: 142 07:08:27 -657.799390 0.184439 BFGS: 143 07:08:29 -657.807494 0.185510 BFGS: 144 07:08:30 -657.815722 0.186147 BFGS: 145 07:08:30 -657.824067 0.186390 BFGS: 146 07:08:32 -657.832505 0.186265 BFGS: 147 07:08:33 -657.841027 0.185809 BFGS: 148 07:08:33 -657.849613 0.185044 BFGS: 149 07:08:34 -657.858252 0.184002 BFGS: 150 07:08:35 -657.866927 0.182701 BFGS: 151 07:08:36 -657.875627 0.181171 BFGS: 152 07:08:38 -657.884338 0.179427 BFGS: 153 07:08:40 -657.893051 0.177493 BFGS: 154 07:08:42 -657.901752 0.175384 BFGS: 155 07:08:43 -657.910434 0.173121 BFGS: 156 07:08:44 -657.919086 0.170715 BFGS: 157 07:08:45 -657.927701 0.168185 BFGS: 158 07:08:46 -657.936269 0.165540 BFGS: 159 07:08:46 -657.944787 0.162797 BFGS: 160 07:08:48 -657.953245 0.159964 BFGS: 161 07:08:49 -657.961640 0.157053 BFGS: 162 07:08:50 -657.969966 0.154072 BFGS: 163 07:08:52 -657.978218 0.152546 BFGS: 164 07:08:53 -657.986392 0.150886 BFGS: 165 07:08:54 -657.994485 0.149471 BFGS: 166 07:08:55 -658.002493 0.147634 BFGS: 167 07:08:57 -658.010413 0.145987 BFGS: 168 07:08:58 -658.018242 0.143991 BFGS: 169 07:09:00 -658.025978 0.142137 BFGS: 170 07:09:01 -658.033152 0.139980 BFGS: 171 07:09:02 -658.040177 0.132143 BFGS: 172 07:09:03 -658.047096 0.128843 BFGS: 173 07:09:03 -658.053860 0.128816 BFGS: 174 07:09:05 -658.060506 0.128011 BFGS: 175 07:09:06 -658.067046 0.128346 BFGS: 176 07:09:07 -658.073490 0.128584 BFGS: 177 07:09:08 -658.079843 0.128616 BFGS: 178 07:09:09 -658.086109 0.128531 BFGS: 179 07:09:10 -658.092289 0.128260 BFGS: 180 07:09:11 -658.098384 0.127869 BFGS: 181 07:09:12 -658.104392 0.127313 BFGS: 182 07:09:13 -658.110311 0.126639 BFGS: 183 07:09:14 -658.115645 0.125816 BFGS: 184 07:09:15 -658.120956 0.124833 BFGS: 185 07:09:16 -658.126117 0.123757 BFGS: 186 07:09:17 -658.131183 0.122820 BFGS: 187 07:09:18 -658.136133 0.121590 BFGS: 188 07:09:20 -658.141001 0.120234 BFGS: 189 07:09:22 -658.145768 0.118670 BFGS: 190 07:09:24 -658.150450 0.116964 BFGS: 191 07:09:26 -658.155041 0.115098 BFGS: 192 07:09:27 -658.159543 0.113100 BFGS: 193 07:09:28 -658.163953 0.110969 BFGS: 194 07:09:29 -658.168270 0.108721 BFGS: 195 07:09:30 -658.172489 0.106357 BFGS: 196 07:09:31 -658.176617 0.103888 BFGS: 197 07:09:33 -658.180635 0.101317 BFGS: 198 07:09:34 -658.184632 0.098654 BFGS: 199 07:09:35 -658.188603 0.095981 BFGS: 200 07:09:36 -658.192178 0.092946 BFGS: 201 07:09:37 -658.195634 0.095152 BFGS: 202 07:09:38 -658.199037 0.113446 BFGS: 203 07:09:38 -658.202622 0.125710 BFGS: 204 07:09:39 -658.206549 0.108649 BFGS: 205 07:09:40 -658.210236 0.090575 BFGS: 206 07:09:41 -658.213578 0.074103 BFGS: 207 07:09:41 -658.216633 0.064248 BFGS: 208 07:09:42 -658.219472 0.059246 BFGS: 209 07:09:43 -658.222148 0.054385 BFGS: 210 07:09:44 -658.224693 0.049632 BFGS: 211 07:09:45 -658.227116 0.045527 BFGS: 212 07:09:45 -658.229424 0.045439 BFGS: 213 07:09:46 -658.231135 0.110770 BFGS: 214 07:09:47 -658.233267 0.092529 BFGS: 215 07:09:48 -658.235966 0.055718 BFGS: 216 07:09:49 -658.239260 0.063622 BFGS: 217 07:09:49 -658.242390 0.084982 BFGS: 218 07:09:50 -658.245481 0.131249 BFGS: 219 07:09:51 -658.247904 0.113880 BFGS: 220 07:09:52 -658.251672 0.098937 BFGS: 221 07:09:53 -658.254262 0.108116 BFGS: 222 07:09:54 -658.256026 0.114246 BFGS: 223 07:09:55 -658.258002 0.106840 BFGS: 224 07:09:56 -658.259627 0.082595 BFGS: 225 07:09:57 -658.261105 0.080600 BFGS: 226 07:09:58 -658.262454 0.078594 BFGS: 227 07:09:59 -658.263763 0.072215 BFGS: 228 07:10:00 -658.265069 0.071015 BFGS: 229 07:10:01 -658.266392 0.069233 BFGS: 230 07:10:02 -658.267490 0.103581 BFGS: 231 07:10:03 -658.268783 0.149253 BFGS: 232 07:10:05 -658.269935 0.117531 BFGS: 233 07:10:07 -658.271209 0.126884 BFGS: 234 07:10:08 -658.272413 0.099055 BFGS: 235 07:10:09 -658.274517 0.073308 BFGS: 236 07:10:10 -658.275737 0.064415 BFGS: 237 07:10:11 -658.275440 0.126844 BFGS: 238 07:10:13 -658.277207 0.100230 BFGS: 239 07:10:14 -658.277417 0.079101 BFGS: 240 07:10:15 -658.279395 0.063059 BFGS: 241 07:10:16 -658.278765 0.155539 BFGS: 242 07:10:18 -658.280820 0.120162 BFGS: 243 07:10:19 -658.282587 0.074061 BFGS: 244 07:10:20 -658.283987 0.078780 BFGS: 245 07:10:22 -658.285870 0.080426 BFGS: 246 07:10:23 -658.289846 0.069110 BFGS: 247 07:10:24 -658.292757 0.070690 BFGS: 248 07:10:25 -658.295799 0.097932 BFGS: 249 07:10:26 -658.298705 0.094311 BFGS: 250 07:10:27 -658.302408 0.141473 BFGS: 251 07:10:29 -658.305856 0.109106 BFGS: 252 07:10:30 -658.309808 0.149854 BFGS: 253 07:10:31 -658.313518 0.119891 BFGS: 254 07:10:32 -658.316983 0.103960 BFGS: 255 07:10:33 -658.319014 0.108378 BFGS: 256 07:10:33 -658.321305 0.093016 BFGS: 257 07:10:35 -658.322939 0.063590 BFGS: 258 07:10:36 -658.325360 0.097989 BFGS: 259 07:10:38 -658.326067 0.111206 BFGS: 260 07:10:39 -658.328202 0.093411 BFGS: 261 07:10:40 -658.330307 0.067148 BFGS: 262 07:10:41 -658.331547 0.064554 BFGS: 263 07:10:42 -658.332957 0.092188 BFGS: 264 07:10:43 -658.333871 0.056638 BFGS: 265 07:10:44 -658.334653 0.089084 BFGS: 266 07:10:45 -658.335303 0.092445 BFGS: 267 07:10:45 -658.335520 0.106989 BFGS: 268 07:10:46 -658.336308 0.042912 BFGS: 269 07:10:48 -658.336459 0.110156 BFGS: 270 07:10:49 -658.336838 0.083131 BFGS: 271 07:10:50 -658.337179 0.051439 BFGS: 272 07:10:50 -658.337594 0.054026 BFGS: 273 07:10:51 -658.338209 0.091469 BFGS: 274 07:10:52 -658.338639 0.041281 BFGS: 275 07:10:53 -658.339177 0.075821 BFGS: 276 07:10:54 -658.339396 0.081517 BFGS: 277 07:10:55 -658.339623 0.101377 BFGS: 278 07:10:56 -658.339948 0.075977 BFGS: 279 07:10:57 -658.339896 0.089328 BFGS: 280 07:10:59 -658.340188 0.092070 BFGS: 281 07:11:00 -658.339748 0.052077 BFGS: 282 07:11:00 -658.340291 0.045237 BFGS: 283 07:11:02 -658.340380 0.083989 BFGS: 284 07:11:02 -658.340501 0.061070 BFGS: 285 07:11:03 -658.340601 0.060006 BFGS: 286 07:11:05 -658.340659 0.098536 BFGS: 287 07:11:06 -658.340918 0.089422 BFGS: 288 07:11:08 -658.341027 0.056205 BFGS: 289 07:11:09 -658.341137 0.053111 BFGS: 290 07:11:10 -658.341263 0.105144 BFGS: 291 07:11:11 -658.341487 0.062109 BFGS: 292 07:11:12 -658.341536 0.048108 BFGS: 293 07:11:12 -658.341598 0.086938 BFGS: 294 07:11:13 -658.341753 0.059854 BFGS: 295 07:11:15 -658.341849 0.083267 BFGS: 296 07:11:17 -658.341014 0.134999 BFGS: 297 07:11:18 -658.341999 0.099592 BFGS: 298 07:11:18 -658.341499 0.093697 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-658.342833 0.027614 BFGS: 7326 08:58:24 -658.343078 0.023208 BFGS: 7327 08:58:25 -658.338944 0.086012 BFGS: 7328 08:58:25 -658.342978 0.082332 BFGS: 7329 08:58:27 -658.341719 0.045541 BFGS: 7330 08:58:27 -658.342458 0.033863 BFGS: 7331 08:58:28 -658.341031 0.084036 BFGS: 7332 08:58:30 -658.342887 0.026734 BFGS: 7333 08:58:31 -658.343123 0.022371 BFGS: 7334 08:58:31 -658.338766 0.086168 BFGS: 7335 08:58:32 -658.342838 0.082386 BFGS: 7336 08:58:33 -658.341787 0.044244 BFGS: 7337 08:58:34 -658.342385 0.034815 BFGS: 7338 08:58:34 -658.341249 0.083847 BFGS: 7339 08:58:35 -658.342833 0.027605 BFGS: 7340 08:58:36 -658.343078 0.023201 BFGS: 7341 08:58:36 -658.338945 0.086012 BFGS: 7342 08:58:37 -658.342977 0.082338 BFGS: 7343 08:58:38 -658.341720 0.045526 BFGS: 7344 08:58:39 -658.342458 0.033854 BFGS: 7345 08:58:40 -658.341032 0.084036 BFGS: 7346 08:58:41 -658.342887 0.026730 BFGS: 7347 08:58:43 -658.343123 0.022369 BFGS: 7348 08:58:44 -658.338768 0.086167 BFGS: 7349 08:58:46 -658.342838 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0.080099 BFGS: 9832 09:24:36 -658.343088 0.081257 BFGS: 9833 09:24:36 -658.339145 0.085745 BFGS: 9834 09:24:36 -658.342976 0.082327 BFGS: 9835 09:24:37 -658.341792 0.083748 BFGS: 9836 09:24:38 -658.342489 0.082519 BFGS: 9837 09:24:38 -658.341164 0.083981 BFGS: 9838 09:24:39 -658.342902 0.026807 BFGS: 9839 09:24:40 -658.343125 0.022541 BFGS: 9840 09:24:40 -658.338995 0.085920 BFGS: 9841 09:24:41 -658.342873 0.082326 BFGS: 9842 09:24:42 -658.341850 0.083664 BFGS: 9843 09:24:42 -658.342429 0.034717 BFGS: 9844 09:24:42 -658.341350 0.083629 BFGS: 9845 09:24:43 -658.342857 0.027556 BFGS: 9846 09:24:44 -658.343088 0.023251 BFGS: 9847 09:24:44 -658.339147 0.085809 BFGS: 9848 09:24:44 -658.342976 0.082246 BFGS: 9849 09:24:45 -658.341794 0.083663 BFGS: 9850 09:24:46 -658.342489 0.033859 BFGS: 9851 09:24:46 -658.341169 0.083816 BFGS: 9852 09:24:47 -658.342901 0.026805 BFGS: 9853 09:24:47 -658.343125 0.022533 BFGS: 9854 09:24:47 -658.338998 0.085964 BFGS: 9855 09:24:48 -658.342874 0.082258 BFGS: 9856 09:24:48 -658.341849 0.083677 BFGS: 9857 09:24:49 -658.342428 0.034744 BFGS: 9858 09:24:49 -658.341351 0.083645 BFGS: 9859 09:24:49 -658.342856 0.027560 BFGS: 9860 09:24:49 -658.343088 0.081304 BFGS: 9861 09:24:50 -658.339138 0.085762 BFGS: 9862 09:24:50 -658.342975 0.082147 BFGS: 9863 09:24:51 -658.341793 0.083794 BFGS: 9864 09:24:51 -658.342489 0.082580 BFGS: 9865 09:24:52 -658.341163 0.083754 BFGS: 9866 09:24:53 -658.342902 0.026803 BFGS: 9867 09:24:53 -658.343125 0.022545 BFGS: 9868 09:24:54 -658.338995 0.085881 BFGS: 9869 09:24:54 -658.342872 0.082244 BFGS: 9870 09:24:55 -658.341851 0.083716 BFGS: 9871 09:24:55 -658.342429 0.034842 BFGS: 9872 09:24:56 -658.341350 0.083625 BFGS: 9873 09:24:56 -658.342857 0.027558 BFGS: 9874 09:24:56 -658.343088 0.023256 BFGS: 9875 09:24:57 -658.339146 0.085788 BFGS: 9876 09:24:57 -658.342975 0.082300 BFGS: 9877 09:24:57 -658.341794 0.083730 BFGS: 9878 09:24:57 -658.342490 0.033871 BFGS: 9879 09:24:58 -658.341168 0.083793 BFGS: 9880 09:24:58 -658.342902 0.026799 BFGS: 9881 09:24:59 -658.343125 0.022528 BFGS: 9882 09:24:59 -658.338997 0.085965 BFGS: 9883 09:25:00 -658.342874 0.082324 BFGS: 9884 09:25:00 -658.341850 0.083693 BFGS: 9885 09:25:01 -658.342429 0.034844 BFGS: 9886 09:25:01 -658.341351 0.083639 BFGS: 9887 09:25:02 -658.342857 0.027557 BFGS: 9888 09:25:03 -658.343089 0.023249 BFGS: 9889 09:25:03 -658.339148 0.085819 BFGS: 9890 09:25:04 -658.342976 0.082269 BFGS: 9891 09:25:05 -658.341794 0.078514 BFGS: 9892 09:25:05 -658.342490 0.033854 BFGS: 9893 09:25:06 -658.341171 0.083803 BFGS: 9894 09:25:06 -658.342902 0.026804 BFGS: 9895 09:25:06 -658.343125 0.022537 BFGS: 9896 09:25:07 -658.339003 0.085945 BFGS: 9897 09:25:07 -658.342876 0.082330 BFGS: 9898 09:25:07 -658.341851 0.044352 BFGS: 9899 09:25:07 -658.342429 0.034846 BFGS: 9900 09:25:07 -658.341355 0.083710 BFGS: 9901 09:25:08 -658.342857 0.027556 BFGS: 9902 09:25:08 -658.343088 0.081254 BFGS: 9903 09:25:08 -658.339151 0.085734 BFGS: 9904 09:25:08 -658.342977 0.082327 BFGS: 9905 09:25:09 -658.341796 0.083753 BFGS: 9906 09:25:09 -658.342491 0.082509 BFGS: 9907 09:25:09 -658.341171 0.083753 BFGS: 9908 09:25:09 -658.342902 0.026807 BFGS: 9909 09:25:10 -658.343125 0.022551 BFGS: 9910 09:25:10 -658.339006 0.085888 BFGS: 9911 09:25:10 -658.342875 0.082294 BFGS: 9912 09:25:11 -658.341853 0.083643 BFGS: 9913 09:25:11 -658.342430 0.034676 BFGS: 9914 09:25:12 -658.341356 0.083608 BFGS: 9915 09:25:12 -658.342857 0.027558 BFGS: 9916 09:25:13 -658.343088 0.080551 BFGS: 9917 09:25:14 -658.339150 0.085777 BFGS: 9918 09:25:14 -658.342976 0.082060 BFGS: 9919 09:25:14 -658.341795 0.078488 BFGS: 9920 09:25:15 -658.342490 0.079448 BFGS: 9921 09:25:15 -658.341172 0.083777 BFGS: 9922 09:25:16 -658.342901 0.026809 BFGS: 9923 09:25:17 -658.343124 0.022553 BFGS: 9924 09:25:18 -658.339004 0.085893 BFGS: 9925 09:25:18 -658.342876 0.082194 BFGS: 9926 09:25:19 -658.341851 0.078603 BFGS: 9927 09:25:19 -658.342429 0.034868 BFGS: 9928 09:25:20 -658.341356 0.083772 BFGS: 9929 09:25:20 -658.342857 0.027571 BFGS: 9930 09:25:21 -658.343088 0.023274 BFGS: 9931 09:25:21 -658.339153 0.085769 BFGS: 9932 09:25:21 -658.342977 0.082305 BFGS: 9933 09:25:21 -658.341795 0.083748 BFGS: 9934 09:25:22 -658.342490 0.033902 BFGS: 9935 09:25:22 -658.341174 0.083769 BFGS: 9936 09:25:22 -658.342902 0.026810 BFGS: 9937 09:25:22 -658.343125 0.022547 BFGS: 9938 09:25:23 -658.339006 0.085931 BFGS: 9939 09:25:24 -658.342876 0.082342 BFGS: 9940 09:25:24 -658.341851 0.083687 BFGS: 9941 09:25:25 -658.342429 0.034832 BFGS: 9942 09:25:25 -658.341357 0.083725 BFGS: 9943 09:25:26 -658.342857 0.027560 BFGS: 9944 09:25:26 -658.343088 0.081307 BFGS: 9945 09:25:27 -658.339146 0.085745 BFGS: 9946 09:25:27 -658.342976 0.082178 BFGS: 9947 09:25:27 -658.341795 0.083805 BFGS: 9948 09:25:28 -658.342491 0.082583 BFGS: 9949 09:25:28 -658.341169 0.083742 BFGS: 9950 09:25:29 -658.342902 0.026805 BFGS: 9951 09:25:29 -658.343125 0.022554 BFGS: 9952 09:25:30 -658.339005 0.085864 BFGS: 9953 09:25:30 -658.342875 0.082251 BFGS: 9954 09:25:31 -658.341853 0.083721 BFGS: 9955 09:25:32 -658.342431 0.034830 BFGS: 9956 09:25:33 -658.341356 0.083615 BFGS: 9957 09:25:33 -658.342857 0.027559 BFGS: 9958 09:25:34 -658.343089 0.023264 BFGS: 9959 09:25:34 -658.339154 0.085775 BFGS: 9960 09:25:34 -658.342977 0.082301 BFGS: 9961 09:25:35 -658.341796 0.078508 BFGS: 9962 09:25:36 -658.342491 0.033873 BFGS: 9963 09:25:37 -658.341174 0.083784 BFGS: 9964 09:25:37 -658.342902 0.026805 BFGS: 9965 09:25:38 -658.343125 0.022541 BFGS: 9966 09:25:39 -658.339006 0.085940 BFGS: 9967 09:25:39 -658.342876 0.082329 BFGS: 9968 09:25:40 -658.341851 0.083685 BFGS: 9969 09:25:41 -658.342430 0.082617 BFGS: 9970 09:25:41 -658.341354 0.083819 BFGS: 9971 09:25:41 -658.342857 0.080068 BFGS: 9972 09:25:42 -658.343089 0.023263 BFGS: 9973 09:25:43 -658.339158 0.085779 BFGS: 9974 09:25:43 -658.342977 0.082283 BFGS: 9975 09:25:44 -658.341796 0.045455 BFGS: 9976 09:25:44 -658.342490 0.033977 BFGS: 9977 09:25:44 -658.341175 0.083803 BFGS: 9978 09:25:45 -658.342902 0.026815 BFGS: 9979 09:25:45 -658.343125 0.022548 BFGS: 9980 09:25:46 -658.339009 0.085943 BFGS: 9981 09:25:46 -658.342877 0.082297 BFGS: 9982 09:25:47 -658.341852 0.083692 BFGS: 9983 09:25:48 -658.342430 0.034769 BFGS: 9984 09:25:48 -658.341357 0.083627 BFGS: 9985 09:25:49 -658.342857 0.027563 BFGS: 9986 09:25:49 -658.343089 0.023260 BFGS: 9987 09:25:50 -658.339158 0.085810 BFGS: 9988 09:25:50 -658.342978 0.082271 BFGS: 9989 09:25:51 -658.341797 0.045202 BFGS: 9990 09:25:52 -658.342491 0.033886 BFGS: 9991 09:25:52 -658.341177 0.083805 BFGS: 9992 09:25:52 -658.342902 0.026816 BFGS: 9993 09:25:53 -658.343125 0.022553 BFGS: 9994 09:25:53 -658.339012 0.085934 BFGS: 9995 09:25:54 -658.342878 0.082294 BFGS: 9996 09:25:55 -658.341853 0.044148 BFGS: 9997 09:25:56 -658.342430 0.034748 BFGS: 9998 09:25:56 -658.341359 0.083627 BFGS: 9999 09:25:57 -658.342857 0.027562 BFGS: 10000 09:25:57 -658.343088 0.081311 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0682643249872712 eV/Angstrom Maximum stress component: 0.0003415701442960555 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 = [[8.48420879e-02 0.00000000e+00 7.60765439e-01] [5.84842088e-01 5.00000000e-01 7.60765439e-01] [9.15032899e-01 0.00000000e+00 2.39806311e-01] [4.15032899e-01 5.00000000e-01 2.39806311e-01] [2.83716602e-01 7.32834565e-33 1.51987982e-02] [7.83716602e-01 5.00000000e-01 1.51987982e-02] [2.16370728e-01 0.00000000e+00 4.84797944e-01] [7.16370728e-01 5.00000000e-01 4.84797944e-01] [7.81487933e-01 0.00000000e+00 5.14711325e-01] [2.81487933e-01 5.00000000e-01 5.14711325e-01] [7.18481697e-01 0.00000000e+00 9.85339397e-01] [2.18481697e-01 5.00000000e-01 9.85339397e-01] [4.15132355e-01 0.00000000e+00 7.39268200e-01] [9.15132355e-01 5.00000000e-01 7.39268200e-01] [5.84798435e-01 0.00000000e+00 2.60270002e-01] [8.47984352e-02 5.00000000e-01 2.60270002e-01] [7.28948303e-01 8.73824183e-01 8.65574830e-01] [7.28948303e-01 1.26175817e-01 8.65574830e-01] [2.28948303e-01 3.73824183e-01 8.65574830e-01] [2.28948303e-01 6.26175817e-01 8.65574830e-01] [9.22720180e-02 1.39883501e-01 8.81986550e-01] [9.22720180e-02 8.60116499e-01 8.81986550e-01] [5.92272018e-01 6.39883501e-01 8.81986550e-01] [5.92272018e-01 3.60116499e-01 8.81986550e-01] [5.87383571e-01 1.40413974e-01 3.80112594e-01] [5.87383571e-01 8.59586026e-01 3.80112594e-01] [8.73835714e-02 6.40413974e-01 3.80112594e-01] [8.73835714e-02 3.59586026e-01 3.80112594e-01] [4.07676934e-01 1.39881045e-01 6.18036281e-01] [4.07676934e-01 8.60118955e-01 6.18036281e-01] [9.07676934e-01 6.39881045e-01 6.18036281e-01] [9.07676934e-01 3.60118955e-01 6.18036281e-01] [2.73157393e-01 8.73167729e-01 1.34428766e-01] [2.73157393e-01 1.26832271e-01 1.34428766e-01] [7.73157393e-01 3.73167729e-01 1.34428766e-01] [7.73157393e-01 6.26832271e-01 1.34428766e-01] [2.27004763e-01 8.73187198e-01 3.65576617e-01] [2.27004763e-01 1.26812802e-01 3.65576617e-01] [7.27004763e-01 3.73187198e-01 3.65576617e-01] [7.27004763e-01 6.26812802e-01 3.65576617e-01] [7.71012746e-01 8.73821006e-01 6.34466338e-01] [7.71012746e-01 1.26178994e-01 6.34466338e-01] [2.71012746e-01 3.73821006e-01 6.34466338e-01] [2.71012746e-01 6.26178994e-01 6.34466338e-01] [9.12881521e-01 1.40411985e-01 1.20010912e-01] [9.12881521e-01 8.59588015e-01 1.20010912e-01] [4.12881521e-01 6.40411985e-01 1.20010912e-01] [4.12881521e-01 3.59588015e-01 1.20010912e-01] [4.08119604e-01 8.89881129e-01 8.78469419e-01] [4.08119604e-01 1.10118871e-01 8.78469419e-01] [9.08119604e-01 3.89881129e-01 8.78469419e-01] [9.08119604e-01 6.10118871e-01 8.78469419e-01] [9.05918902e-01 1.09929329e-01 3.78276885e-01] [9.05918902e-01 8.90070671e-01 3.78276885e-01] [4.05918902e-01 6.09929329e-01 3.78276885e-01] [4.05918902e-01 3.90070671e-01 3.78276885e-01] [9.18503786e-02 1.10117749e-01 6.21573573e-01] [9.18503786e-02 8.89882251e-01 6.21573573e-01] [5.91850379e-01 6.10117749e-01 6.21573573e-01] [5.91850379e-01 3.89882251e-01 6.21573573e-01] [5.94201407e-01 8.90078061e-01 1.21730316e-01] [5.94201407e-01 1.09921939e-01 1.21730316e-01] [9.42014068e-02 3.90078061e-01 1.21730316e-01] [9.42014068e-02 6.09921939e-01 1.21730316e-01] [9.97028537e-01 2.94861680e-01 4.95908677e-01] [9.97028537e-01 7.05138320e-01 4.95908677e-01] [4.97028537e-01 7.94861680e-01 4.95908677e-01] [4.97028537e-01 2.05138320e-01 4.95908677e-01] [5.02942101e-01 7.05089483e-01 4.12502328e-03] [5.02942101e-01 2.94910517e-01 4.12502328e-03] [2.94210149e-03 2.05089483e-01 4.12502328e-03] [2.94210149e-03 7.94910517e-01 4.12502328e-03] [1.20430592e-01 4.58021603e-32 4.04121664e-01] [6.20430592e-01 5.00000000e-01 4.04121664e-01] [1.77447950e-01 1.22139094e-33 8.41958527e-01] [6.77447950e-01 5.00000000e-01 8.41958527e-01] [8.77549171e-01 1.22139094e-32 5.95414851e-01] [3.77549171e-01 5.00000000e-01 5.95414851e-01] [8.24720113e-01 0.00000000e+00 1.58532006e-01] [3.24720113e-01 5.00000000e-01 1.58532006e-01] [6.22420857e-01 0.00000000e+00 9.04634033e-01] [1.22420857e-01 5.00000000e-01 9.04634033e-01] [6.75394587e-01 1.19085617e-32 3.41533805e-01] [1.75394587e-01 5.00000000e-01 3.41533805e-01] [3.22523738e-01 0.00000000e+00 6.58074035e-01] [8.22523738e-01 5.00000000e-01 6.58074035e-01] [3.79672163e-01 0.00000000e+00 9.58736704e-02] [8.79672163e-01 5.00000000e-01 9.58736704e-02] [5.74819143e-01 7.11197379e-01 9.67138718e-02] [5.74819143e-01 2.88802621e-01 9.67138718e-02] [7.48191426e-02 2.11197379e-01 9.67138718e-02] [7.48191426e-02 7.88802621e-01 9.67138718e-02] [7.30671323e-02 2.89057345e-01 5.96985353e-01] [7.30671323e-02 7.10942655e-01 5.96985353e-01] [5.73067132e-01 7.89057345e-01 5.96985353e-01] [5.73067132e-01 2.10942655e-01 5.96985353e-01] [9.25308710e-01 2.88794000e-01 4.03324845e-01] [9.25308710e-01 7.11206000e-01 4.03324845e-01] [4.25308710e-01 7.88794000e-01 4.03324845e-01] [4.25308710e-01 2.11206000e-01 4.03324845e-01] [4.26895899e-01 7.10937271e-01 9.03049125e-01] [4.26895899e-01 2.89062729e-01 9.03049125e-01] [9.26895899e-01 2.10937271e-01 9.03049125e-01] [9.26895899e-01 7.89062729e-01 9.03049125e-01]] cellpar = Cell([[8.024375477662243, 2.6001022315560488e-17, 0.14685626264857488], [2.918392634282599e-17, 10.091733311035808, 4.414626946355027e-17], [-8.115359595514047, 4.4126566061012116e-17, 18.127294747579608]]) forces = [[ 6.82643250e-02 3.60012557e-20 -4.68113101e-02] [ 6.82643250e-02 3.60012557e-20 -4.68113101e-02] [ 1.97419651e-02 1.19893520e-20 -1.31283038e-02] [ 1.97419651e-02 1.19893520e-20 -1.31283038e-02] [-1.03231151e-05 1.29521750e-22 4.21049043e-05] [-1.03231151e-05 1.29521750e-22 4.21049043e-05] [ 2.87611091e-06 -1.16929107e-22 -3.27109909e-05] [ 2.87611091e-06 -1.16929107e-22 -3.27109909e-05] [-7.96252001e-06 -7.38770188e-23 -1.26223777e-05] [-7.96252001e-06 -7.38770188e-23 -1.26223777e-05] [ 9.40078269e-06 6.13704892e-23 8.19360436e-06] [ 9.40078269e-06 6.13704892e-23 8.19360436e-06] [-6.76751048e-02 -3.56960405e-20 4.64058260e-02] [-6.76751048e-02 -3.56960405e-20 4.64058260e-02] [-1.64573683e-02 -9.39476929e-21 1.10997322e-02] [-1.64573683e-02 -9.39476929e-21 1.10997322e-02] [ 2.65326998e-05 1.02163043e-07 4.61650405e-06] [ 2.65326998e-05 -1.02163043e-07 4.61650405e-06] [ 2.65326998e-05 1.02163043e-07 4.61650405e-06] [ 2.65326998e-05 -1.02163043e-07 4.61650405e-06] [-5.98957637e-04 8.92636795e-04 4.51224865e-04] [-5.98957637e-04 -8.92636795e-04 4.51224865e-04] [-5.98957637e-04 8.92636795e-04 4.51224865e-04] [-5.98957637e-04 -8.92636795e-04 4.51224865e-04] [ 1.14249268e-03 -5.53436889e-04 -2.74686224e-04] [ 1.14249268e-03 5.53436889e-04 -2.74686224e-04] [ 1.14249268e-03 -5.53436889e-04 -2.74686224e-04] [ 1.14249268e-03 5.53436889e-04 -2.74686224e-04] [ 6.33138847e-04 9.08704013e-04 -4.57568475e-04] [ 6.33138847e-04 -9.08704013e-04 -4.57568475e-04] [ 6.33138847e-04 9.08704013e-04 -4.57568475e-04] [ 6.33138847e-04 -9.08704013e-04 -4.57568475e-04] [ 1.53121360e-04 7.47760296e-05 1.84688933e-04] [ 1.53121360e-04 -7.47760296e-05 1.84688933e-04] [ 1.53121360e-04 7.47760296e-05 1.84688933e-04] [ 1.53121360e-04 -7.47760296e-05 1.84688933e-04] [-1.93218591e-04 9.50215857e-05 -2.16378845e-04] [-1.93218591e-04 -9.50215857e-05 -2.16378845e-04] [-1.93218591e-04 9.50215857e-05 -2.16378845e-04] [-1.93218591e-04 -9.50215857e-05 -2.16378845e-04] [-3.38181922e-05 4.19914195e-06 -8.44177858e-06] [-3.38181922e-05 -4.19914195e-06 -8.44177858e-06] [-3.38181922e-05 4.19914195e-06 -8.44177858e-06] [-3.38181922e-05 -4.19914195e-06 -8.44177858e-06] [-1.10287422e-03 -4.68692082e-04 2.50060741e-04] [-1.10287422e-03 4.68692082e-04 2.50060741e-04] [-1.10287422e-03 -4.68692082e-04 2.50060741e-04] [-1.10287422e-03 4.68692082e-04 2.50060741e-04] [ 5.76610134e-04 -3.96929904e-04 2.43679716e-04] [ 5.76610134e-04 3.96929904e-04 2.43679716e-04] [ 5.76610134e-04 -3.96929904e-04 2.43679716e-04] [ 5.76610134e-04 3.96929904e-04 2.43679716e-04] [-1.52768681e-04 -1.70045975e-04 -1.42072375e-04] [-1.52768681e-04 1.70045975e-04 -1.42072375e-04] [-1.52768681e-04 -1.70045975e-04 -1.42072375e-04] [-1.52768681e-04 1.70045975e-04 -1.42072375e-04] [-5.79604672e-04 4.09856588e-04 -2.54714983e-04] [-5.79604672e-04 -4.09856588e-04 -2.54714983e-04] [-5.79604672e-04 4.09856588e-04 -2.54714983e-04] [-5.79604672e-04 -4.09856588e-04 -2.54714983e-04] [ 1.14850159e-04 1.58601864e-04 1.15183223e-04] [ 1.14850159e-04 -1.58601864e-04 1.15183223e-04] [ 1.14850159e-04 1.58601864e-04 1.15183223e-04] [ 1.14850159e-04 -1.58601864e-04 1.15183223e-04] [-4.43363373e-05 2.19551343e-05 3.63175364e-04] [-4.43363373e-05 -2.19551343e-05 3.63175364e-04] [-4.43363373e-05 2.19551343e-05 3.63175364e-04] [-4.43363373e-05 -2.19551343e-05 3.63175364e-04] [ 6.99700487e-05 -3.49635695e-05 -6.01807832e-04] [ 6.99700487e-05 3.49635695e-05 -6.01807832e-04] [ 6.99700487e-05 -3.49635695e-05 -6.01807832e-04] [ 6.99700487e-05 3.49635695e-05 -6.01807832e-04] [-3.49246524e-04 -9.92373416e-22 2.97524213e-05] [-3.49246524e-04 -9.92373416e-22 2.97524213e-05] [ 6.75330246e-02 3.50122895e-20 -4.64663958e-02] [ 6.75330246e-02 3.50122895e-20 -4.64663958e-02] [-8.37309469e-04 -3.93554539e-21 -3.32570294e-04] [-8.37309469e-04 -3.93554539e-21 -3.32570294e-04] [ 1.61299497e-02 9.23727142e-21 -1.08712709e-02] [ 1.61299497e-02 9.23727142e-21 -1.08712709e-02] [ 8.56915327e-04 3.98094198e-21 3.28223700e-04] [ 8.56915327e-04 3.98094198e-21 3.28223700e-04] [-1.91998213e-02 -1.04236411e-20 1.30886649e-02] [-1.91998213e-02 -1.04236411e-20 1.30886649e-02] [-6.81417328e-02 -3.53751225e-20 4.68729579e-02] [-6.81417328e-02 -3.53751225e-20 4.68729579e-02] [ 1.57168803e-04 2.63622284e-22 -6.08726102e-05] [ 1.57168803e-04 2.63622284e-22 -6.08726102e-05] [ 8.90576263e-04 6.24580144e-04 5.85697302e-04] [ 8.90576263e-04 -6.24580144e-04 5.85697302e-04] [ 8.90576263e-04 6.24580144e-04 5.85697302e-04] [ 8.90576263e-04 -6.24580144e-04 5.85697302e-04] [ 1.67004797e-04 1.29728870e-04 -1.63739513e-04] [ 1.67004797e-04 -1.29728870e-04 -1.63739513e-04] [ 1.67004797e-04 1.29728870e-04 -1.63739513e-04] [ 1.67004797e-04 -1.29728870e-04 -1.63739513e-04] [-9.11400311e-04 -8.18986638e-04 -1.72802575e-04] [-9.11400311e-04 8.18986638e-04 -1.72802575e-04] [-9.11400311e-04 -8.18986638e-04 -1.72802575e-04] [-9.11400311e-04 8.18986638e-04 -1.72802575e-04] [-1.65696649e-04 -1.26297030e-04 1.41865785e-05] [-1.65696649e-04 1.26297030e-04 1.41865785e-05] [-1.65696649e-04 -1.26297030e-04 1.41865785e-05] [-1.65696649e-04 1.26297030e-04 1.41865785e-05]] stress = [ 3.41570144e-04 -2.63193155e-05 1.44434745e-04 -4.89527845e-21 -2.41792858e-04 -1.52672121e-21] energy per atom = -6.256088601503437 =============================================== 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.