element(s): ['C', 'H'] AFLOW prototype label: A19B34_mP106_4_19a_34a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', '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', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38', 'x39', 'y39', 'z39', 'x40', 'y40', 'z40', 'x41', 'y41', 'z41', 'x42', 'y42', 'z42', 'x43', 'y43', 'z43', 'x44', 'y44', 'z44', 'x45', 'y45', 'z45', 'x46', 'y46', 'z46', 'x47', 'y47', 'z47', 'x48', 'y48', 'z48', 'x49', 'y49', 'z49', 'x50', 'y50', 'z50', 'x51', 'y51', 'z51', 'x52', 'y52', 'z52', 'x53', 'y53', 'z53'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.217', '0.6854774', '0.97864848', '75.4433', '0.2244214', '0.64521308', '0.25440033', '0.21423337', '0.55250781', '0.38027453', '0.12936453', '0.26553692', '0.33145985', '0.31791997', '0.34323149', '0.045568094', '0.098513754', '0.98410242', '0.95372547', '0.23897879', '0.75978159', '0.82592617', '0.21208361', '0.95556287', '0.84380449', '0.31275446', '0.017021167', '0.61081548', '0.197979', '0.040373234', '0.72042929', '0.16563403', '0.23463561', '0.73143352', '0.23886711', '0.35457486', '0.36755872', '0.14433061', '0.30653143', '0.60831987', '0.35118893', '0.61668432', '0.16415908', '0.38189479', '0.42263023', '0.14078556', '0.36466922', '0.32647477', '0.26841503', '0.40112684', '0.1343099', '0.25410595', '0.41262174', '0.058745419', '0.37949804', '0.29562007', '0.087335781', '0.4854038', '0.25593345', '0.27991591', '0.49532271', '0.91753492', '0.75823831', '0.19244295', '0.87936655', '0.47177587', '0.30501679', '0.33929665', '0.87907139', '0.59837969', '0.39109138', '0.085325878', '0.6342642', '0.70855913', '0.51770485', '0.13078007', '0.080334137', '0.12217041', '0.97613271', '0.11082781', '0.92009508', '0.03938457', '0.015420781', '0.92828955', '0.93253488', '0.22235286', '0.69285311', '0.9171036', '0.17854668', '0.69861309', '0.77309944', '0.21797931', '0.36491881', '0.070269702', '0.33337545', '0.20229992', '0.035295056', '0.35497325', '0.40196662', '0.95230983', '0.11126156', '0.32193406', '0.2462028', '0.044629409', '0.28197178', '0.40687959', '0.14330027', '0.1254491', '0.31452311', '0.3346553', '0.73350742', '0.77468745', '0.48911272', '0.12048165', '0.18218427', '0.28157929', '0.61130352', '0.42639409', '0.87753336', '0.076725698', '0.55689693', '0.79257571', '0.28534907', '0.72886826', '0.15135241', '0.59954823', '0.21112139', '0.57847972', '0.17696339', '0.79471124', '0.64272149', '0.18359645', '0.92596437', '0.51822274', '0.9134298', '0.90361871', '0.43276528', '0.3896154', '0.31195161', '0.24114136', '0.30695745', '0.75682942', '0.66680819', '0.55872759', '0.78102789', '0.50938174', '0.62231562', '0.59342576', '0.56535359', '0.4188905', '0.62963967', '0.77943127', '0.51050957', '0.53732483', '0.33324277', '0.354779', '0.51576697', '0.93690072', '0.74014965', '0.40945744', '0.12044833', '0.44530336', '0.62021269'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0.74559967 0.64521308 0.2244214 ] [0.61972547 0.55250781 0.21423337] [0.66854015 0.26553692 0.12936453] [0.95443191 0.34323149 0.31791997] [0.04627453 0.98410242 0.09851375] [0.17407383 0.75978159 0.23897879] [0.15619551 0.95556287 0.21208361] [0.38918452 0.01702117 0.31275446] [0.27957071 0.04037323 0.197979 ] [0.26856648 0.23463561 0.16563403] [0.63244128 0.35457486 0.23886711] [0.39168013 0.30653143 0.14433061] [0.83584092 0.61668432 0.35118893] [0.85921444 0.42263023 0.38189479] [0.73158497 0.32647477 0.36466922] [0.74589405 0.1343099 0.40112684] [0.62050196 0.05874542 0.41262174] [0.5145962 0.08733578 0.29562007] [0.50467729 0.27991591 0.25593345] [0.80755705 0.75823831 0.91753492] [0.69498321 0.47177587 0.87936655] [0.40162031 0.87907139 0.33929665] [0.3657358 0.08532588 0.39109138] [0.86921993 0.51770485 0.70855913] [0.02386729 0.12217041 0.08033414] [0.96061543 0.92009508 0.11082781] [0.06746512 0.92828955 0.01542078] [0.0828964 0.69285311 0.22235286] [0.22690056 0.69861309 0.17854668] [0.9297303 0.36491881 0.21797931] [0.96470494 0.20229992 0.33337545] [0.04769017 0.40196662 0.35497325] [0.7537972 0.32193406 0.11126156] [0.59312041 0.28197178 0.04462941] [0.68547689 0.1254491 0.14330027] [0.22531255 0.73350742 0.3346553 ] [0.81781573 0.12048165 0.48911272] [0.57360591 0.61130352 0.28157929] [0.44310307 0.0767257 0.87753336] [0.27113174 0.28534907 0.79257571] [0.78887861 0.59954823 0.15135241] [0.20528876 0.17696339 0.57847972] [0.07403563 0.18359645 0.64272149] [0.09638129 0.9134298 0.51822274] [0.68804839 0.3896154 0.43276528] [0.24317058 0.30695745 0.24114136] [0.21897211 0.55872759 0.66680819] [0.40657424 0.62231562 0.50938174] [0.37036033 0.4188905 0.56535359] [0.46267517 0.51050957 0.77943127] [0.48423303 0.354779 0.33324277] [0.59054256 0.74014965 0.93690072] [0.37978731 0.44530336 0.12044833]] spacegroup = 4 cell = [[10.9775, 0, 0], [0, 7.689, 0], [-2.8192579179051, 0, 10.856927456345]] ========================================= Step Time Energy fmax BFGS: 0 14:43:46 -512.790185 11.3145 BFGS: 1 14:43:46 -517.773528 8.1641 BFGS: 2 14:43:46 -517.576434 8.9765 BFGS: 3 14:43:47 -517.690656 16.3344 BFGS: 4 14:43:48 -517.879820 12.3834 BFGS: 5 14:43:49 -518.056655 8.9282 BFGS: 6 14:43:49 -516.311315 10.6716 BFGS: 7 14:43:50 -513.032593 9.5321 BFGS: 8 14:43:51 -517.095814 9.7372 BFGS: 9 14:43:51 -518.457185 7.7377 BFGS: 10 14:43:52 -516.953756 13.9782 BFGS: 11 14:43:52 -518.527177 10.1607 BFGS: 12 14:43:53 -520.018374 6.9878 BFGS: 13 14:43:53 -518.565231 9.4025 BFGS: 14 14:43:53 -519.645006 14.6388 BFGS: 15 14:43:54 -518.507748 9.3561 BFGS: 16 14:43:55 -519.351723 11.0921 BFGS: 17 14:43:56 -518.329353 10.1135 BFGS: 18 14:43:56 -519.845247 7.2103 BFGS: 19 14:43:57 -520.196765 10.0017 BFGS: 20 14:43:57 -519.858087 8.3625 BFGS: 21 14:43:58 -520.553067 8.9193 BFGS: 22 14:43:58 -520.516303 6.1192 BFGS: 23 14:43:59 -519.699741 12.5721 BFGS: 24 14:43:59 -521.214507 4.3738 BFGS: 25 14:44:00 -520.293741 10.4525 BFGS: 26 14:44:00 -521.194388 6.3893 BFGS: 27 14:44:01 -519.353844 8.1426 BFGS: 28 14:44:01 -521.101918 9.1958 BFGS: 29 14:44:02 -520.229223 7.4409 BFGS: 30 14:44:03 -521.245809 4.3293 BFGS: 31 14:44:03 -520.967344 10.2639 BFGS: 32 14:44:04 -521.550056 3.1252 BFGS: 33 14:44:04 -521.575137 3.2490 BFGS: 34 14:44:05 -521.617695 2.2538 BFGS: 35 14:44:05 -521.623863 1.4012 BFGS: 36 14:44:05 -521.649855 0.8144 BFGS: 37 14:44:06 -521.654579 1.6876 BFGS: 38 14:44:07 -521.671167 0.7513 BFGS: 39 14:44:07 -521.690884 1.0486 BFGS: 40 14:44:07 -521.723414 1.5634 BFGS: 41 14:44:08 -521.766403 1.2166 BFGS: 42 14:44:08 -521.781557 0.7226 BFGS: 43 14:44:09 -521.792076 0.7690 BFGS: 44 14:44:10 -521.808267 1.0126 BFGS: 45 14:44:10 -521.825593 0.8539 BFGS: 46 14:44:11 -521.832781 0.5240 BFGS: 47 14:44:12 -521.839653 0.4725 BFGS: 48 14:44:13 -521.846281 0.4686 BFGS: 49 14:44:13 -521.852464 0.2170 BFGS: 50 14:44:14 -521.858947 0.2798 BFGS: 51 14:44:14 -521.866264 0.3540 BFGS: 52 14:44:15 -521.872024 0.2399 BFGS: 53 14:44:15 -521.876368 0.1837 BFGS: 54 14:44:16 -521.879971 0.2264 BFGS: 55 14:44:17 -521.883423 0.2090 BFGS: 56 14:44:17 -521.886027 0.1566 BFGS: 57 14:44:18 -521.888053 0.1336 BFGS: 58 14:44:18 -521.890047 0.1374 BFGS: 59 14:44:19 -521.892078 0.1276 BFGS: 60 14:44:20 -521.893945 0.0766 BFGS: 61 14:44:20 -521.895781 0.1111 BFGS: 62 14:44:21 -521.897823 0.1471 BFGS: 63 14:44:21 -521.899989 0.1238 BFGS: 64 14:44:22 -521.902227 0.0921 BFGS: 65 14:44:22 -521.904460 0.1026 BFGS: 66 14:44:23 -521.906904 0.1658 BFGS: 67 14:44:23 -521.909573 0.1569 BFGS: 68 14:44:24 -521.912497 0.1166 BFGS: 69 14:44:24 -521.915766 0.1369 BFGS: 70 14:44:25 -521.919412 0.1846 BFGS: 71 14:44:25 -521.923233 0.1954 BFGS: 72 14:44:26 -521.927117 0.1543 BFGS: 73 14:44:27 -521.931012 0.0716 BFGS: 74 14:44:27 -521.935351 0.1823 BFGS: 75 14:44:28 -521.939876 0.2228 BFGS: 76 14:44:29 -521.944266 0.1430 BFGS: 77 14:44:29 -521.948178 0.1021 BFGS: 78 14:44:30 -521.952142 0.1636 BFGS: 79 14:44:30 -521.955774 0.2221 BFGS: 80 14:44:31 -521.960701 0.2107 BFGS: 81 14:44:31 -521.964572 0.1260 BFGS: 82 14:44:32 -521.969487 0.1501 BFGS: 83 14:44:32 -521.973474 0.2243 BFGS: 84 14:44:33 -521.978722 0.2671 BFGS: 85 14:44:34 -521.983099 0.2427 BFGS: 86 14:44:34 -521.988368 0.1690 BFGS: 87 14:44:35 -521.992217 0.1247 BFGS: 88 14:44:35 -521.997127 0.0798 BFGS: 89 14:44:36 -522.000321 0.0792 BFGS: 90 14:44:37 -522.004843 0.1505 BFGS: 91 14:44:37 -522.008425 0.1746 BFGS: 92 14:44:38 -522.013242 0.1687 BFGS: 93 14:44:38 -522.017248 0.1270 BFGS: 94 14:44:39 -522.022054 0.0839 BFGS: 95 14:44:40 -522.025667 0.0955 BFGS: 96 14:44:40 -522.030367 0.1292 BFGS: 97 14:44:41 -522.033794 0.1518 BFGS: 98 14:44:42 -522.038253 0.1439 BFGS: 99 14:44:42 -522.041990 0.1199 BFGS: 100 14:44:43 -522.046156 0.1084 BFGS: 101 14:44:43 -522.050029 0.0950 BFGS: 102 14:44:44 -522.054117 0.0989 BFGS: 103 14:44:45 -522.058086 0.1002 BFGS: 104 14:44:45 -522.062203 0.0997 BFGS: 105 14:44:46 -522.066177 0.0984 BFGS: 106 14:44:46 -522.070306 0.0964 BFGS: 107 14:44:47 -522.074278 0.0925 BFGS: 108 14:44:48 -522.078450 0.0894 BFGS: 109 14:44:48 -522.082440 0.0874 BFGS: 110 14:44:49 -522.086662 0.0930 BFGS: 111 14:44:50 -522.090597 0.0983 BFGS: 112 14:44:50 -522.094939 0.1061 BFGS: 113 14:44:51 -522.098830 0.1115 BFGS: 114 14:44:52 -522.103169 0.1176 BFGS: 115 14:44:53 -522.107033 0.1209 BFGS: 116 14:44:53 -522.111223 0.1245 BFGS: 117 14:44:54 -522.115246 0.1283 BFGS: 118 14:44:54 -522.119488 0.1313 BFGS: 119 14:44:55 -522.123628 0.1339 BFGS: 120 14:44:56 -522.127906 0.1359 BFGS: 121 14:44:56 -522.132120 0.1376 BFGS: 122 14:44:57 -522.136441 0.1388 BFGS: 123 14:44:58 -522.140717 0.1399 BFGS: 124 14:44:58 -522.144874 0.1401 BFGS: 125 14:44:58 -522.149302 0.1407 BFGS: 126 14:44:59 -522.153553 0.1409 BFGS: 127 14:44:59 -522.158026 0.1405 BFGS: 128 14:45:00 -522.162341 0.1404 BFGS: 129 14:45:01 -522.166847 0.1394 BFGS: 130 14:45:01 -522.171213 0.1389 BFGS: 131 14:45:02 -522.175750 0.1374 BFGS: 132 14:45:02 -522.180157 0.1365 BFGS: 133 14:45:03 -522.184722 0.1347 BFGS: 134 14:45:03 -522.189159 0.1335 BFGS: 135 14:45:04 -522.193750 0.1313 BFGS: 136 14:45:04 -522.198208 0.1297 BFGS: 137 14:45:05 -522.202822 0.1272 BFGS: 138 14:45:05 -522.207292 0.1254 BFGS: 139 14:45:06 -522.211924 0.1224 BFGS: 140 14:45:07 -522.216398 0.1204 BFGS: 141 14:45:07 -522.221043 0.1171 BFGS: 142 14:45:08 -522.225513 0.1148 BFGS: 143 14:45:08 -522.230164 0.1111 BFGS: 144 14:45:09 -522.234656 0.1087 BFGS: 145 14:45:10 -522.239299 0.1050 BFGS: 146 14:45:10 -522.243749 0.1034 BFGS: 147 14:45:11 -522.248380 0.1017 BFGS: 148 14:45:11 -522.252815 0.1016 BFGS: 149 14:45:12 -522.257423 0.1017 BFGS: 150 14:45:13 -522.261869 0.1018 BFGS: 151 14:45:14 -522.266491 0.1017 BFGS: 152 14:45:14 -522.270880 0.1015 BFGS: 153 14:45:15 -522.275420 0.1011 BFGS: 154 14:45:15 -522.279787 0.1007 BFGS: 155 14:45:16 -522.284287 0.1000 BFGS: 156 14:45:17 -522.288624 0.0993 BFGS: 157 14:45:18 -522.293081 0.0983 BFGS: 158 14:45:19 -522.297544 0.0971 BFGS: 159 14:45:20 -522.301627 0.0962 BFGS: 160 14:45:20 -522.306000 0.0946 BFGS: 161 14:45:21 -522.310139 0.0931 BFGS: 162 14:45:22 -522.314457 0.0912 BFGS: 163 14:45:22 -522.318596 0.0893 BFGS: 164 14:45:23 -522.322857 0.0885 BFGS: 165 14:45:24 -522.326987 0.0879 BFGS: 166 14:45:24 -522.331202 0.0900 BFGS: 167 14:45:25 -522.335328 0.0898 BFGS: 168 14:45:26 -522.339562 0.0917 BFGS: 169 14:45:27 -522.343701 0.0916 BFGS: 170 14:45:28 -522.347879 0.0933 BFGS: 171 14:45:28 -522.352022 0.0936 BFGS: 172 14:45:29 -522.356208 0.0948 BFGS: 173 14:45:30 -522.360399 0.0954 BFGS: 174 14:45:31 -522.364635 0.0963 BFGS: 175 14:45:32 -522.368947 0.0970 BFGS: 176 14:45:32 -522.373004 0.0945 BFGS: 177 14:45:33 -522.377419 0.0982 BFGS: 178 14:45:34 -522.381748 0.0959 BFGS: 179 14:45:35 -522.386396 0.0980 BFGS: 180 14:45:36 -522.391080 0.0960 BFGS: 181 14:45:36 -522.396149 0.0965 BFGS: 182 14:45:37 -522.401445 0.0966 BFGS: 183 14:45:38 -522.407333 0.1062 BFGS: 184 14:45:38 -522.413856 0.1115 BFGS: 185 14:45:39 -522.421746 0.1232 BFGS: 186 14:45:40 -522.431431 0.1302 BFGS: 187 14:45:41 -522.439576 0.1242 BFGS: 188 14:45:41 -522.446622 0.0988 BFGS: 189 14:45:42 -522.452394 0.0965 BFGS: 190 14:45:42 -522.457760 0.0957 BFGS: 191 14:45:43 -522.462841 0.0929 BFGS: 192 14:45:44 -522.467698 0.0884 BFGS: 193 14:45:45 -522.472349 0.0817 BFGS: 194 14:45:45 -522.476888 0.0777 BFGS: 195 14:45:46 -522.481552 0.0754 BFGS: 196 14:45:47 -522.485380 0.0897 BFGS: 197 14:45:48 -522.490607 0.0972 BFGS: 198 14:45:49 -522.493962 0.1045 BFGS: 199 14:45:50 -522.496921 0.1064 BFGS: 200 14:45:50 -522.499845 0.1039 BFGS: 201 14:45:51 -522.502705 0.1003 BFGS: 202 14:45:52 -522.505521 0.0955 BFGS: 203 14:45:52 -522.508294 0.0901 BFGS: 204 14:45:53 -522.511030 0.0842 BFGS: 205 14:45:54 -522.513731 0.0782 BFGS: 206 14:45:54 -522.516400 0.0765 BFGS: 207 14:45:55 -522.519039 0.0746 BFGS: 208 14:45:55 -522.521652 0.0725 BFGS: 209 14:45:56 -522.524242 0.0702 BFGS: 210 14:45:58 -522.526812 0.0676 BFGS: 211 14:45:58 -522.529366 0.0649 BFGS: 212 14:45:58 -522.531909 0.0653 BFGS: 213 14:45:59 -522.534445 0.0663 BFGS: 214 14:45:59 -522.536970 0.0673 BFGS: 215 14:45:59 -522.539495 0.0683 BFGS: 216 14:46:00 -522.542028 0.0690 BFGS: 217 14:46:00 -522.544561 0.0694 BFGS: 218 14:46:01 -522.547046 0.0690 BFGS: 219 14:46:02 -522.549611 0.0692 BFGS: 220 14:46:03 -522.552235 0.0690 BFGS: 221 14:46:04 -522.554928 0.0684 BFGS: 222 14:46:04 -522.557713 0.0671 BFGS: 223 14:46:05 -522.560600 0.0652 BFGS: 224 14:46:05 -522.563624 0.0625 BFGS: 225 14:46:06 -522.566802 0.0631 BFGS: 226 14:46:06 -522.570189 0.0669 BFGS: 227 14:46:07 -522.573820 0.0698 BFGS: 228 14:46:08 -522.577819 0.0771 BFGS: 229 14:46:09 -522.582277 0.0782 BFGS: 230 14:46:10 -522.587775 0.0918 BFGS: 231 14:46:10 -522.594468 0.0925 BFGS: 232 14:46:11 -522.599111 0.0927 BFGS: 233 14:46:12 -522.604852 0.1527 BFGS: 234 14:46:12 -522.609255 0.1436 BFGS: 235 14:46:13 -522.614206 0.1582 BFGS: 236 14:46:13 -522.619958 0.1479 BFGS: 237 14:46:14 -522.627651 0.1200 BFGS: 238 14:46:15 -522.631354 0.1180 BFGS: 239 14:46:16 -522.633958 0.1096 BFGS: 240 14:46:16 -522.636304 0.1014 BFGS: 241 14:46:17 -522.638586 0.0937 BFGS: 242 14:46:17 -522.640807 0.0879 BFGS: 243 14:46:18 -522.642987 0.0812 BFGS: 244 14:46:19 -522.645130 0.0746 BFGS: 245 14:46:19 -522.647240 0.0677 BFGS: 246 14:46:20 -522.649319 0.0609 BFGS: 247 14:46:21 -522.651367 0.0541 BFGS: 248 14:46:21 -522.653384 0.0503 BFGS: 249 14:46:22 -522.655372 0.0495 BFGS: 250 14:46:22 -522.657330 0.0496 BFGS: 251 14:46:23 -522.659261 0.0497 BFGS: 252 14:46:24 -522.661167 0.0496 BFGS: 253 14:46:24 -522.663051 0.0494 BFGS: 254 14:46:25 -522.664917 0.0491 BFGS: 255 14:46:26 -522.666771 0.0485 BFGS: 256 14:46:26 -522.668631 0.0478 BFGS: 257 14:46:27 -522.670440 0.0467 BFGS: 258 14:46:28 -522.672295 0.0551 BFGS: 259 14:46:29 -522.674152 0.0616 BFGS: 260 14:46:30 -522.676107 0.0693 BFGS: 261 14:46:31 -522.678153 0.0752 BFGS: 262 14:46:31 -522.680274 0.0747 BFGS: 263 14:46:32 -522.682623 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0.0000 BFGS: 1945 15:09:12 -522.816496 0.0000 BFGS: 1946 15:09:12 -522.816496 0.0000 BFGS: 1947 15:09:13 -522.816496 0.0000 BFGS: 1948 15:09:14 -522.816496 0.0000 BFGS: 1949 15:09:14 -522.816496 0.0000 BFGS: 1950 15:09:15 -522.816496 0.0000 BFGS: 1951 15:09:15 -522.816496 0.0000 BFGS: 1952 15:09:16 -522.816496 0.0000 BFGS: 1953 15:09:17 -522.816496 0.0000 BFGS: 1954 15:09:17 -522.816496 0.0000 BFGS: 1955 15:09:17 -522.816496 0.0000 BFGS: 1956 15:09:18 -522.816496 0.0000 BFGS: 1957 15:09:19 -522.816496 0.0000 BFGS: 1958 15:09:19 -522.816496 0.0000 BFGS: 1959 15:09:19 -522.816496 0.0000 BFGS: 1960 15:09:20 -522.816496 0.0000 BFGS: 1961 15:09:20 -522.816496 0.0000 BFGS: 1962 15:09:20 -522.816496 0.0000 BFGS: 1963 15:09:20 -522.816496 0.0000 BFGS: 1964 15:09:21 -522.816496 0.0000 BFGS: 1965 15:09:21 -522.816496 0.0000 BFGS: 1966 15:09:21 -522.816496 0.0000 BFGS: 1967 15:09:22 -522.816496 0.0000 BFGS: 1968 15:09:22 -522.816496 0.0000 BFGS: 1969 15:09:23 -522.816496 0.0000 BFGS: 1970 15:09:24 -522.816496 0.0000 BFGS: 1971 15:09:25 -522.816496 0.0000 BFGS: 1972 15:09:26 -522.816496 0.0000 BFGS: 1973 15:09:26 -522.816496 0.0000 BFGS: 1974 15:09:27 -522.816496 0.0000 BFGS: 1975 15:09:28 -522.816496 0.0000 BFGS: 1976 15:09:29 -522.816496 0.0000 BFGS: 1977 15:09:29 -522.816496 0.0000 BFGS: 1978 15:09:31 -522.816496 0.0000 BFGS: 1979 15:09:31 -522.816496 0.0000 BFGS: 1980 15:09:33 -522.816496 0.0000 BFGS: 1981 15:09:33 -522.816496 0.0000 BFGS: 1982 15:09:34 -522.816496 0.0000 BFGS: 1983 15:09:35 -522.816496 0.0000 BFGS: 1984 15:09:36 -522.816496 0.0000 BFGS: 1985 15:09:36 -522.816496 0.0000 BFGS: 1986 15:09:37 -522.816496 0.0000 BFGS: 1987 15:09:38 -522.816496 0.0000 BFGS: 1988 15:09:39 -522.816496 0.0000 BFGS: 1989 15:09:40 -522.816496 0.0000 BFGS: 1990 15:09:41 -522.816496 0.0000 BFGS: 1991 15:09:42 -522.816496 0.0000 BFGS: 1992 15:09:42 -522.816496 0.0000 BFGS: 1993 15:09:43 -522.816496 0.0000 BFGS: 1994 15:09:43 -522.816496 0.0000 BFGS: 1995 15:09:44 -522.816496 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15:10:03 -522.816496 0.0000 BFGS: 2022 15:10:04 -522.816496 0.0000 BFGS: 2023 15:10:04 -522.816496 0.0000 BFGS: 2024 15:10:05 -522.816496 0.0000 BFGS: 2025 15:10:06 -522.816496 0.0000 BFGS: 2026 15:10:07 -522.816496 0.0000 BFGS: 2027 15:10:08 -522.816496 0.0000 BFGS: 2028 15:10:08 -522.816496 0.0000 BFGS: 2029 15:10:09 -522.816496 0.0000 BFGS: 2030 15:10:11 -522.816496 0.0000 BFGS: 2031 15:10:12 -522.816496 0.0000 BFGS: 2032 15:10:13 -522.816496 0.0000 BFGS: 2033 15:10:13 -522.816496 0.0000 BFGS: 2034 15:10:14 -522.816496 0.0000 BFGS: 2035 15:10:15 -522.816496 0.0000 BFGS: 2036 15:10:16 -522.816496 0.0000 BFGS: 2037 15:10:17 -522.816496 0.0000 BFGS: 2038 15:10:18 -522.816496 0.0000 BFGS: 2039 15:10:20 -522.816496 0.0000 BFGS: 2040 15:10:20 -522.816496 0.0000 BFGS: 2041 15:10:21 -522.816496 0.0000 BFGS: 2042 15:10:22 -522.816496 0.0000 BFGS: 2043 15:10:23 -522.816496 0.0000 BFGS: 2044 15:10:24 -522.816496 0.0000 BFGS: 2045 15:10:25 -522.816496 0.0000 BFGS: 2046 15:10:26 -522.816496 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0.0000 BFGS: 9850 16:02:13 -522.816496 0.0000 BFGS: 9851 16:02:13 -522.816496 0.0000 BFGS: 9852 16:02:13 -522.816496 0.0000 BFGS: 9853 16:02:14 -522.816496 0.0000 BFGS: 9854 16:02:14 -522.816496 0.0000 BFGS: 9855 16:02:14 -522.816496 0.0000 BFGS: 9856 16:02:14 -522.816496 0.0000 BFGS: 9857 16:02:14 -522.816496 0.0000 BFGS: 9858 16:02:14 -522.816496 0.0000 BFGS: 9859 16:02:15 -522.816496 0.0000 BFGS: 9860 16:02:15 -522.816496 0.0000 BFGS: 9861 16:02:15 -522.816496 0.0000 BFGS: 9862 16:02:15 -522.816496 0.0000 BFGS: 9863 16:02:15 -522.816496 0.0000 BFGS: 9864 16:02:15 -522.816496 0.0000 BFGS: 9865 16:02:16 -522.816496 0.0000 BFGS: 9866 16:02:16 -522.816496 0.0000 BFGS: 9867 16:02:16 -522.816496 0.0000 BFGS: 9868 16:02:16 -522.816496 0.0000 BFGS: 9869 16:02:16 -522.816496 0.0000 BFGS: 9870 16:02:16 -522.816496 0.0000 BFGS: 9871 16:02:17 -522.816496 0.0000 BFGS: 9872 16:02:17 -522.816496 0.0000 BFGS: 9873 16:02:17 -522.816496 0.0000 BFGS: 9874 16:02:17 -522.816496 0.0000 BFGS: 9875 16:02:17 -522.816496 0.0000 BFGS: 9876 16:02:17 -522.816496 0.0000 BFGS: 9877 16:02:18 -522.816496 0.0000 BFGS: 9878 16:02:18 -522.816496 0.0000 BFGS: 9879 16:02:18 -522.816496 0.0000 BFGS: 9880 16:02:18 -522.816496 0.0000 BFGS: 9881 16:02:18 -522.816496 0.0000 BFGS: 9882 16:02:19 -522.816496 0.0000 BFGS: 9883 16:02:19 -522.816496 0.0000 BFGS: 9884 16:02:19 -522.816496 0.0000 BFGS: 9885 16:02:19 -522.816496 0.0000 BFGS: 9886 16:02:19 -522.816496 0.0000 BFGS: 9887 16:02:19 -522.816496 0.0000 BFGS: 9888 16:02:20 -522.816496 0.0000 BFGS: 9889 16:02:20 -522.816496 0.0000 BFGS: 9890 16:02:20 -522.816496 0.0000 BFGS: 9891 16:02:20 -522.816496 0.0000 BFGS: 9892 16:02:20 -522.816496 0.0000 BFGS: 9893 16:02:20 -522.816496 0.0000 BFGS: 9894 16:02:21 -522.816496 0.0000 BFGS: 9895 16:02:21 -522.816496 0.0000 BFGS: 9896 16:02:21 -522.816496 0.0000 BFGS: 9897 16:02:21 -522.816496 0.0000 BFGS: 9898 16:02:21 -522.816496 0.0000 BFGS: 9899 16:02:21 -522.816496 0.0000 BFGS: 9900 16:02:22 -522.816496 0.0000 BFGS: 9901 16:02:22 -522.816496 0.0000 BFGS: 9902 16:02:22 -522.816496 0.0000 BFGS: 9903 16:02:22 -522.816496 0.0000 BFGS: 9904 16:02:22 -522.816496 0.0000 BFGS: 9905 16:02:22 -522.816496 0.0000 BFGS: 9906 16:02:23 -522.816496 0.0000 BFGS: 9907 16:02:23 -522.816496 0.0000 BFGS: 9908 16:02:23 -522.816496 0.0000 BFGS: 9909 16:02:23 -522.816496 0.0000 BFGS: 9910 16:02:23 -522.816496 0.0000 BFGS: 9911 16:02:24 -522.816496 0.0000 BFGS: 9912 16:02:24 -522.816496 0.0000 BFGS: 9913 16:02:24 -522.816496 0.0000 BFGS: 9914 16:02:24 -522.816496 0.0000 BFGS: 9915 16:02:24 -522.816496 0.0000 BFGS: 9916 16:02:24 -522.816496 0.0000 BFGS: 9917 16:02:25 -522.816496 0.0000 BFGS: 9918 16:02:25 -522.816496 0.0000 BFGS: 9919 16:02:25 -522.816496 0.0000 BFGS: 9920 16:02:25 -522.816496 0.0000 BFGS: 9921 16:02:25 -522.816496 0.0000 BFGS: 9922 16:02:25 -522.816496 0.0000 BFGS: 9923 16:02:26 -522.816496 0.0000 BFGS: 9924 16:02:26 -522.816496 0.0000 BFGS: 9925 16:02:26 -522.816496 0.0000 BFGS: 9926 16:02:26 -522.816496 0.0000 BFGS: 9927 16:02:26 -522.816496 0.0000 BFGS: 9928 16:02:26 -522.816496 0.0000 BFGS: 9929 16:02:27 -522.816496 0.0000 BFGS: 9930 16:02:27 -522.816496 0.0000 BFGS: 9931 16:02:27 -522.816496 0.0000 BFGS: 9932 16:02:27 -522.816496 0.0000 BFGS: 9933 16:02:27 -522.816496 0.0000 BFGS: 9934 16:02:27 -522.816496 0.0000 BFGS: 9935 16:02:28 -522.816496 0.0000 BFGS: 9936 16:02:28 -522.816496 0.0000 BFGS: 9937 16:02:28 -522.816496 0.0000 BFGS: 9938 16:02:28 -522.816496 0.0000 BFGS: 9939 16:02:28 -522.816496 0.0000 BFGS: 9940 16:02:29 -522.816496 0.0000 BFGS: 9941 16:02:29 -522.816496 0.0000 BFGS: 9942 16:02:29 -522.816496 0.0000 BFGS: 9943 16:02:29 -522.816496 0.0000 BFGS: 9944 16:02:29 -522.816496 0.0000 BFGS: 9945 16:02:29 -522.816496 0.0000 BFGS: 9946 16:02:30 -522.816496 0.0000 BFGS: 9947 16:02:30 -522.816496 0.0000 BFGS: 9948 16:02:30 -522.816496 0.0000 BFGS: 9949 16:02:30 -522.816496 0.0000 BFGS: 9950 16:02:30 -522.816496 0.0000 BFGS: 9951 16:02:30 -522.816496 0.0000 BFGS: 9952 16:02:31 -522.816496 0.0000 BFGS: 9953 16:02:31 -522.816496 0.0000 BFGS: 9954 16:02:31 -522.816496 0.0000 BFGS: 9955 16:02:31 -522.816496 0.0000 BFGS: 9956 16:02:31 -522.816496 0.0000 BFGS: 9957 16:02:31 -522.816496 0.0000 BFGS: 9958 16:02:32 -522.816496 0.0000 BFGS: 9959 16:02:32 -522.816496 0.0000 BFGS: 9960 16:02:32 -522.816496 0.0000 BFGS: 9961 16:02:32 -522.816496 0.0000 BFGS: 9962 16:02:32 -522.816496 0.0000 BFGS: 9963 16:02:32 -522.816496 0.0000 BFGS: 9964 16:02:33 -522.816496 0.0000 BFGS: 9965 16:02:33 -522.816496 0.0000 BFGS: 9966 16:02:33 -522.816496 0.0000 BFGS: 9967 16:02:33 -522.816496 0.0000 BFGS: 9968 16:02:33 -522.816496 0.0000 BFGS: 9969 16:02:33 -522.816496 0.0000 BFGS: 9970 16:02:34 -522.816496 0.0000 BFGS: 9971 16:02:34 -522.816496 0.0000 BFGS: 9972 16:02:34 -522.816496 0.0000 BFGS: 9973 16:02:34 -522.816496 0.0000 BFGS: 9974 16:02:34 -522.816496 0.0000 BFGS: 9975 16:02:34 -522.816496 0.0000 BFGS: 9976 16:02:35 -522.816496 0.0000 BFGS: 9977 16:02:35 -522.816496 0.0000 BFGS: 9978 16:02:35 -522.816496 0.0000 BFGS: 9979 16:02:35 -522.816496 0.0000 BFGS: 9980 16:02:35 -522.816496 0.0000 BFGS: 9981 16:02:35 -522.816496 0.0000 BFGS: 9982 16:02:36 -522.816496 0.0000 BFGS: 9983 16:02:36 -522.816496 0.0000 BFGS: 9984 16:02:36 -522.816496 0.0000 BFGS: 9985 16:02:36 -522.816496 0.0000 BFGS: 9986 16:02:36 -522.816496 0.0000 BFGS: 9987 16:02:36 -522.816496 0.0000 BFGS: 9988 16:02:37 -522.816496 0.0000 BFGS: 9989 16:02:37 -522.816496 0.0000 BFGS: 9990 16:02:37 -522.816496 0.0000 BFGS: 9991 16:02:37 -522.816496 0.0000 BFGS: 9992 16:02:37 -522.816496 0.0000 BFGS: 9993 16:02:38 -522.816496 0.0000 BFGS: 9994 16:02:38 -522.816496 0.0000 BFGS: 9995 16:02:38 -522.816496 0.0000 BFGS: 9996 16:02:38 -522.816496 0.0000 BFGS: 9997 16:02:38 -522.816496 0.0000 BFGS: 9998 16:02:38 -522.816496 0.0000 BFGS: 9999 16:02:39 -522.816496 0.0000 BFGS: 10000 16:02:39 -522.816496 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.261442344809644e-06 eV/Angstrom Maximum stress component: 1.2666912444286374e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.76070682 0.66440704 0.2096295 ] [0.23929318 0.16440704 0.7903705 ] [0.62432719 0.58592514 0.21792669] [0.37567281 0.08592514 0.78207331] [0.66297504 0.26104919 0.11779099] [0.33702496 0.76104919 0.88220901] [0.95715209 0.33198603 0.30576336] [0.04284791 0.83198603 0.69423664] [0.02568189 0.00624096 0.093855 ] [0.97431811 0.50624096 0.906145 ] [0.15701662 0.72447965 0.20930836] [0.84298338 0.22447965 0.79069164] [0.14897159 0.94971503 0.21672814] [0.85102841 0.44971503 0.78327186] [0.39701938 0.99875928 0.3293203 ] [0.60298062 0.49875928 0.6706797 ] [0.27776205 0.03733832 0.18920322] [0.72223795 0.53733832 0.81079678] [0.26571321 0.24980899 0.17259493] [0.73428679 0.74980899 0.82740507] [0.63881554 0.36508363 0.24971414] [0.36118446 0.86508363 0.75028586] [0.38605383 0.33149004 0.14353358] [0.61394617 0.83149004 0.85646642] [0.86213922 0.63961268 0.36146359] [0.13786078 0.13961268 0.63853641] [0.88175177 0.42915804 0.39863152] [0.11824823 0.92915804 0.60136848] [0.75198246 0.33491115 0.3917386 ] [0.24801754 0.83491115 0.6082614 ] [0.76700011 0.10926957 0.4127491 ] [0.23299989 0.60926957 0.5872509 ] [0.63311491 0.03200172 0.43552822] [0.36688509 0.53200172 0.56447178] [0.52186657 0.07497554 0.30440512] [0.47813343 0.57497554 0.69559488] [0.50985527 0.28788132 0.2795608 ] [0.49014473 0.78788132 0.7204392 ] [0.82100714 0.78819352 0.91158983] [0.17899286 0.28819352 0.08841017] [0.70221017 0.47137849 0.90163619] [0.29778983 0.97137849 0.09836381] [0.40603729 0.84649946 0.35384657] [0.59396271 0.34649946 0.64615343] [0.37723403 0.06827535 0.41980763] [0.62276597 0.56827535 0.58019237] [0.86317871 0.49651656 0.68341074] [0.13682129 0.99651656 0.31658926] [0.00865937 0.16047452 0.08893663] [0.99134063 0.66047452 0.91106337] [0.93650173 0.93865608 0.10614697] [0.06349827 0.43865608 0.89385303] [0.03717231 0.96250692 0.99229694] [0.96282769 0.46250692 0.00770306] [0.06398971 0.65729537 0.20901643] [0.93601029 0.15729537 0.79098357] [0.18142636 0.67750993 0.11436164] [0.81857364 0.17750993 0.88563836] [0.91937456 0.37291909 0.19563558] [0.08062544 0.87291909 0.80436442] [0.95287668 0.17520185 0.31173072] [0.04712332 0.67520185 0.68826928] [0.061318 0.37152224 0.33719544] [0.938682 0.87152224 0.66280456] [0.76006125 0.29006397 0.10534825] [0.23993875 0.79006397 0.89465175] [0.59240336 0.3078854 0.02138871] [0.40759664 0.8078854 0.97861129] [0.6540418 0.10566248 0.12345607] [0.3459582 0.60566248 0.87654393] [0.23145466 0.66575001 0.29804753] [0.76854534 0.16575001 0.70195247] [0.84930039 0.07432528 0.5016625 ] [0.15069961 0.57432528 0.4983375 ] [0.59117452 0.66001354 0.29849719] [0.40882548 0.16001354 0.70150281] [0.45023652 0.11233832 0.87961558] [0.54976348 0.61233832 0.12038442] [0.24718321 0.31385069 0.82233956] [0.75281679 0.81385069 0.17766044] [0.79424792 0.59065258 0.12944441] [0.20575208 0.09065258 0.87055559] [0.17415943 0.21534826 0.56035181] [0.82584057 0.71534826 0.43964819] [0.04488639 0.20745126 0.6369483 ] [0.95511361 0.70745126 0.3630517 ] [0.05670071 0.91778255 0.49319202] [0.94329929 0.41778255 0.50680798] [0.71682614 0.39439115 0.47579587] [0.28317386 0.89439115 0.52420413] [0.24815152 0.31583951 0.26604541] [0.75184848 0.81583951 0.73395459] [0.21131779 0.54040826 0.67650921] [0.78868221 0.04040826 0.32349079] [0.38649318 0.59863384 0.47295619] [0.61350682 0.09863384 0.52704381] [0.36005084 0.3788157 0.54202619] [0.63994916 0.8788157 0.45797381] [0.45980876 0.50286414 0.78611016] [0.54019124 0.00286414 0.21388984] [0.49404306 0.35908318 0.37076056] [0.50595694 0.85908318 0.62923944] [0.5972602 0.76867662 0.95058839] [0.4027398 0.26867662 0.04941161] [0.37538036 0.48512057 0.12369924] [0.62461964 0.98512057 0.87630076]] cellpar = Cell([[10.621831688403734, -2.566153089969238e-20, 0.01802837047938025], [-2.4514467069522647e-20, 6.989745592821414, 2.8511197790323602e-18], [-2.7114823863160757, 3.944257249020532e-18, 9.55737744181466]]) forces = [[ 9.22799985e-08 2.30561358e-07 -7.30467704e-07] [-9.22799985e-08 2.30561358e-07 7.30467704e-07] [-2.28636053e-07 5.52378172e-08 -6.66259875e-07] [ 2.28636053e-07 5.52378172e-08 6.66259875e-07] [ 2.51424779e-08 -2.52546968e-07 -8.21951282e-07] [-2.51424779e-08 -2.52546968e-07 8.21951282e-07] [ 5.56415540e-08 1.34568978e-07 -9.58442163e-07] [-5.56415540e-08 1.34568978e-07 9.58442163e-07] [ 2.70493360e-07 5.23242331e-08 -6.77674254e-07] [-2.70493360e-07 5.23242331e-08 6.77674254e-07] [ 2.33563468e-07 -1.33337994e-07 -1.26144234e-06] [-2.33563468e-07 -1.33337994e-07 1.26144234e-06] [ 3.55562307e-08 -7.10039628e-08 -2.30369205e-07] [-3.55562307e-08 -7.10039628e-08 2.30369205e-07] [ 9.91044109e-09 2.11301277e-07 -7.56058036e-07] [-9.91044109e-09 2.11301277e-07 7.56058036e-07] [-1.79690348e-08 7.17809592e-09 -1.48109260e-07] [ 1.79690348e-08 7.17809592e-09 1.48109260e-07] [ 1.76921963e-07 -1.04767162e-07 -3.13762784e-07] [-1.76921963e-07 -1.04767162e-07 3.13762784e-07] [ 3.97933215e-08 2.00448713e-08 2.62480985e-07] [-3.97933215e-08 2.00448713e-08 -2.62480985e-07] [-1.08109050e-07 -4.95151958e-08 -3.07997152e-07] [ 1.08109050e-07 -4.95151958e-08 3.07997152e-07] [-1.11332143e-07 1.99033444e-07 -3.90855865e-07] [ 1.11332143e-07 1.99033444e-07 3.90855865e-07] [ 2.50429483e-08 4.34749586e-09 2.47444080e-07] [-2.50429483e-08 4.34749586e-09 -2.47444080e-07] [-1.05300501e-07 -5.18664557e-11 -1.47483385e-07] [ 1.05300501e-07 -5.18664557e-11 1.47483385e-07] [-1.10774606e-07 -1.09250294e-07 -4.06263051e-07] [ 1.10774606e-07 -1.09250294e-07 4.06263051e-07] [-1.05326239e-07 -9.69062062e-08 -3.31580358e-07] [ 1.05326239e-07 -9.69062062e-08 3.31580358e-07] [-4.77065093e-08 2.34953328e-08 -6.87639349e-08] [ 4.77065093e-08 2.34953328e-08 6.87639349e-08] [-6.60029531e-08 -6.60438542e-09 -2.70616917e-07] [ 6.60029531e-08 -6.60438542e-09 2.70616917e-07] [ 9.96542073e-08 7.05657900e-08 1.17351749e-08] [-9.96542073e-08 7.05657900e-08 -1.17351749e-08] [-1.65604046e-08 1.87426360e-08 -1.25703974e-07] [ 1.65604046e-08 1.87426360e-08 1.25703974e-07] [-1.44436471e-09 -2.14199643e-07 3.06625887e-07] [ 1.44436471e-09 -2.14199643e-07 -3.06625887e-07] [-4.86436621e-08 -1.98311416e-09 2.81100558e-07] [ 4.86436621e-08 -1.98311416e-09 -2.81100558e-07] [ 7.82828978e-08 9.08356696e-09 -2.50758129e-07] [-7.82828978e-08 9.08356696e-09 2.50758129e-07] [ 9.91967375e-09 -1.01938982e-07 2.38247538e-07] [-9.91967375e-09 -1.01938982e-07 -2.38247538e-07] [-7.80363502e-08 -2.53616285e-08 2.36627184e-07] [ 7.80363502e-08 -2.53616285e-08 -2.36627184e-07] [-3.65565295e-08 2.64205683e-08 1.42899518e-07] [ 3.65565295e-08 2.64205683e-08 -1.42899518e-07] [ 3.09652716e-08 6.59199278e-08 4.19174107e-07] [-3.09652716e-08 6.59199278e-08 -4.19174107e-07] [-1.52526441e-07 1.30297643e-07 4.77151186e-07] [ 1.52526441e-07 1.30297643e-07 -4.77151186e-07] [ 6.22500010e-09 1.95567829e-08 9.17833274e-08] [-6.22500010e-09 1.95567829e-08 -9.17833274e-08] [-2.99603302e-08 -2.72802011e-07 3.85572534e-07] [ 2.99603302e-08 -2.72802011e-07 -3.85572534e-07] [ 6.45409955e-08 4.06698220e-08 2.96030927e-07] [-6.45409955e-08 4.06698220e-08 -2.96030927e-07] [-6.77844182e-08 4.45953595e-08 3.56177353e-07] [ 6.77844182e-08 4.45953595e-08 -3.56177353e-07] [-2.50273058e-08 3.82429220e-08 2.58897456e-08] [ 2.50273058e-08 3.82429220e-08 -2.58897456e-08] [-1.04962075e-08 1.99171089e-07 3.05325356e-07] [ 1.04962075e-08 1.99171089e-07 -3.05325356e-07] [-1.12525206e-07 6.70554068e-08 3.29980425e-07] [ 1.12525206e-07 6.70554068e-08 -3.29980425e-07] [ 1.31777194e-07 -2.78639006e-08 6.68023796e-08] [-1.31777194e-07 -2.78639006e-08 -6.68023796e-08] [ 6.74257459e-08 -2.33884472e-08 2.68240986e-07] [-6.74257459e-08 -2.33884472e-08 -2.68240986e-07] [-1.14104445e-07 -4.81948839e-08 -2.68918599e-07] [ 1.14104445e-07 -4.81948839e-08 2.68918599e-07] [ 1.87468129e-08 -1.91178417e-07 -2.41878694e-07] [-1.87468129e-08 -1.91178417e-07 2.41878694e-07] [-1.29882466e-07 2.03638853e-08 4.27868702e-07] [ 1.29882466e-07 2.03638853e-08 -4.27868702e-07] [-1.13222597e-07 -9.08332478e-08 4.91421837e-09] [ 1.13222597e-07 -9.08332478e-08 -4.91421837e-09] [-4.79754487e-08 9.03035445e-10 -2.49095320e-07] [ 4.79754487e-08 9.03035445e-10 2.49095320e-07] [ 2.02259957e-10 -4.47997521e-10 3.52160471e-08] [-2.02259957e-10 -4.47997521e-10 -3.52160471e-08] [ 5.40088010e-08 -1.21948312e-08 1.25439153e-08] [-5.40088010e-08 -1.21948312e-08 -1.25439153e-08] [-4.08376415e-08 2.23351057e-08 2.63073560e-07] [ 4.08376415e-08 2.23351057e-08 -2.63073560e-07] [-3.96201850e-08 8.86166409e-08 -4.14757850e-07] [ 3.96201850e-08 8.86166409e-08 4.14757850e-07] [ 4.58201649e-08 5.09659761e-08 -1.45429995e-07] [-4.58201649e-08 5.09659761e-08 1.45429995e-07] [-2.26482880e-08 1.92306421e-08 -7.23029372e-08] [ 2.26482880e-08 1.92306421e-08 7.23029372e-08] [-3.54675472e-08 -2.88737702e-08 -1.94762404e-07] [ 3.54675472e-08 -2.88737702e-08 1.94762404e-07] [ 3.17632639e-08 3.91725177e-08 2.33089814e-07] [-3.17632639e-08 3.91725177e-08 -2.33089814e-07] [-3.35363702e-08 -2.04889896e-08 -5.08150641e-08] [ 3.35363702e-08 -2.04889896e-08 5.08150641e-08] [ 1.94684899e-08 -2.62683076e-08 1.56926582e-07] [-1.94684899e-08 -2.62683076e-08 -1.56926582e-07]] stress = [-2.08123430e-10 9.77124446e-12 1.26669124e-09 -2.21814285e-30 -4.95215823e-10 -5.56943423e-31] energy per atom = -4.893429493329828 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0