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: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== 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 13:47:47 -459.073261 1.3616 BFGS: 1 13:47:47 -459.282680 0.7084 BFGS: 2 13:47:48 -459.380970 0.3502 BFGS: 3 13:47:48 -459.427515 0.3406 BFGS: 4 13:47:48 -459.476997 0.3219 BFGS: 5 13:47:48 -459.522111 0.2544 BFGS: 6 13:47:48 -459.557744 0.2004 BFGS: 7 13:47:48 -459.585841 0.2476 BFGS: 8 13:47:49 -459.609187 0.2256 BFGS: 9 13:47:49 -459.632231 0.1681 BFGS: 10 13:47:49 -459.651128 0.1773 BFGS: 11 13:47:49 -459.667862 0.1611 BFGS: 12 13:47:49 -459.682455 0.1696 BFGS: 13 13:47:51 -459.696149 0.1911 BFGS: 14 13:47:52 -459.710545 0.1992 BFGS: 15 13:47:52 -459.723638 0.1912 BFGS: 16 13:47:52 -459.733912 0.1417 BFGS: 17 13:47:53 -459.742184 0.1173 BFGS: 18 13:47:53 -459.750593 0.1043 BFGS: 19 13:47:54 -459.759853 0.1102 BFGS: 20 13:47:55 -459.769593 0.1272 BFGS: 21 13:47:55 -459.778821 0.1088 BFGS: 22 13:47:56 -459.787613 0.1118 BFGS: 23 13:47:56 -459.796630 0.1369 BFGS: 24 13:47:56 -459.805495 0.1173 BFGS: 25 13:47:56 -459.813192 0.1122 BFGS: 26 13:47:57 -459.819934 0.0959 BFGS: 27 13:47:57 -459.827455 0.1336 BFGS: 28 13:47:57 -459.833279 0.1393 BFGS: 29 13:47:57 -459.842633 0.1256 BFGS: 30 13:47:58 -459.854160 0.1738 BFGS: 31 13:47:58 -459.861523 0.1297 BFGS: 32 13:47:59 -459.876158 0.0836 BFGS: 33 13:47:59 -459.883189 0.1046 BFGS: 34 13:48:00 -459.892014 0.1143 BFGS: 35 13:48:00 -459.905459 0.1181 BFGS: 36 13:48:00 -459.915211 0.1172 BFGS: 37 13:48:01 -459.921195 0.1111 BFGS: 38 13:48:01 -459.931184 0.1045 BFGS: 39 13:48:01 -459.941600 0.1220 BFGS: 40 13:48:02 -459.948803 0.1864 BFGS: 41 13:48:02 -459.960836 0.2297 BFGS: 42 13:48:02 -459.971718 0.1252 BFGS: 43 13:48:02 -459.984089 0.1332 BFGS: 44 13:48:03 -459.994184 0.1326 BFGS: 45 13:48:03 -460.002032 0.1318 BFGS: 46 13:48:04 -460.012715 0.1057 BFGS: 47 13:48:04 -460.022481 0.0816 BFGS: 48 13:48:04 -460.029718 0.0802 BFGS: 49 13:48:05 -460.036349 0.0932 BFGS: 50 13:48:05 -460.042425 0.1016 BFGS: 51 13:48:05 -460.047371 0.0953 BFGS: 52 13:48:06 -460.052680 0.0845 BFGS: 53 13:48:06 -460.058222 0.1058 BFGS: 54 13:48:06 -460.063896 0.1281 BFGS: 55 13:48:06 -460.069593 0.1011 BFGS: 56 13:48:07 -460.080425 0.2239 BFGS: 57 13:48:07 -460.084259 0.1682 BFGS: 58 13:48:07 -460.090039 0.1580 BFGS: 59 13:48:07 -460.096277 0.1534 BFGS: 60 13:48:07 -460.101036 0.1216 BFGS: 61 13:48:07 -460.105831 0.1100 BFGS: 62 13:48:07 -460.109612 0.0692 BFGS: 63 13:48:07 -460.112355 0.0648 BFGS: 64 13:48:07 -460.114905 0.0935 BFGS: 65 13:48:07 -460.118291 0.1019 BFGS: 66 13:48:08 -460.121868 0.0846 BFGS: 67 13:48:08 -460.125867 0.0792 BFGS: 68 13:48:08 -460.129976 0.0714 BFGS: 69 13:48:08 -460.133926 0.0659 BFGS: 70 13:48:08 -460.137712 0.0729 BFGS: 71 13:48:08 -460.141447 0.0759 BFGS: 72 13:48:08 -460.145316 0.0773 BFGS: 73 13:48:08 -460.149150 0.0791 BFGS: 74 13:48:08 -460.152581 0.0748 BFGS: 75 13:48:08 -460.155890 0.0621 BFGS: 76 13:48:09 -460.159863 0.0715 BFGS: 77 13:48:09 -460.164941 0.0796 BFGS: 78 13:48:09 -460.170186 0.0769 BFGS: 79 13:48:09 -460.175474 0.0859 BFGS: 80 13:48:09 -460.180317 0.0872 BFGS: 81 13:48:09 -460.185434 0.0842 BFGS: 82 13:48:09 -460.188279 0.0871 BFGS: 83 13:48:09 -460.192404 0.0975 BFGS: 84 13:48:09 -460.197356 0.0773 BFGS: 85 13:48:09 -460.200376 0.0624 BFGS: 86 13:48:10 -460.204827 0.0775 BFGS: 87 13:48:10 -460.208932 0.0748 BFGS: 88 13:48:10 -460.213803 0.0949 BFGS: 89 13:48:10 -460.221063 0.1951 BFGS: 90 13:48:10 -460.211365 0.5449 BFGS: 91 13:48:11 -460.238952 0.1151 BFGS: 92 13:48:11 -460.246778 0.0867 BFGS: 93 13:48:11 -460.253176 0.1282 BFGS: 94 13:48:12 -460.258598 0.1123 BFGS: 95 13:48:12 -460.263937 0.0796 BFGS: 96 13:48:12 -460.267647 0.0661 BFGS: 97 13:48:12 -460.271917 0.0690 BFGS: 98 13:48:12 -460.275944 0.1126 BFGS: 99 13:48:13 -460.279998 0.1505 BFGS: 100 13:48:13 -460.284149 0.1272 BFGS: 101 13:48:13 -460.289547 0.0898 BFGS: 102 13:48:14 -460.295752 0.0696 BFGS: 103 13:48:14 -460.299747 0.0865 BFGS: 104 13:48:14 -460.304193 0.0810 BFGS: 105 13:48:15 -460.307995 0.0788 BFGS: 106 13:48:15 -460.310996 0.0573 BFGS: 107 13:48:15 -460.313662 0.0490 BFGS: 108 13:48:15 -460.315689 0.0573 BFGS: 109 13:48:15 -460.318447 0.0591 BFGS: 110 13:48:15 -460.321582 0.0718 BFGS: 111 13:48:15 -460.325180 0.0814 BFGS: 112 13:48:16 -460.328907 0.0723 BFGS: 113 13:48:16 -460.332916 0.0685 BFGS: 114 13:48:16 -460.337463 0.0693 BFGS: 115 13:48:16 -460.340893 0.0622 BFGS: 116 13:48:16 -460.344077 0.0782 BFGS: 117 13:48:16 -460.346657 0.0850 BFGS: 118 13:48:17 -460.349321 0.0753 BFGS: 119 13:48:17 -460.353111 0.0655 BFGS: 120 13:48:17 -460.357896 0.0735 BFGS: 121 13:48:17 -460.361917 0.0714 BFGS: 122 13:48:17 -460.366824 0.0789 BFGS: 123 13:48:18 -460.370876 0.0677 BFGS: 124 13:48:18 -460.374829 0.0657 BFGS: 125 13:48:18 -460.377740 0.0589 BFGS: 126 13:48:19 -460.380819 0.0617 BFGS: 127 13:48:20 -460.383613 0.0613 BFGS: 128 13:48:20 -460.386453 0.0552 BFGS: 129 13:48:20 -460.389441 0.0537 BFGS: 130 13:48:20 -460.392623 0.0524 BFGS: 131 13:48:21 -460.395961 0.0662 BFGS: 132 13:48:21 -460.398897 0.0705 BFGS: 133 13:48:22 -460.402058 0.0639 BFGS: 134 13:48:22 -460.405333 0.0554 BFGS: 135 13:48:23 -460.408989 0.0653 BFGS: 136 13:48:23 -460.412219 0.0696 BFGS: 137 13:48:24 -460.415321 0.0710 BFGS: 138 13:48:24 -460.418396 0.0691 BFGS: 139 13:48:24 -460.421444 0.0662 BFGS: 140 13:48:24 -460.424443 0.0683 BFGS: 141 13:48:24 -460.427999 0.1586 BFGS: 142 13:48:25 -460.434332 0.2813 BFGS: 143 13:48:25 -460.415096 0.6546 BFGS: 144 13:48:25 -460.451764 0.1351 BFGS: 145 13:48:25 -460.456276 0.0701 BFGS: 146 13:48:26 -460.462964 0.0625 BFGS: 147 13:48:26 -460.466229 0.0785 BFGS: 148 13:48:27 -460.468154 0.0679 BFGS: 149 13:48:28 -460.470500 0.0624 BFGS: 150 13:48:29 -460.472583 0.0720 BFGS: 151 13:48:30 -460.475053 0.0745 BFGS: 152 13:48:30 -460.477540 0.0697 BFGS: 153 13:48:30 -460.479728 0.0415 BFGS: 154 13:48:31 -460.481603 0.0501 BFGS: 155 13:48:31 -460.488120 0.1959 BFGS: 156 13:48:31 -460.494123 0.1676 BFGS: 157 13:48:32 -460.500825 0.2239 BFGS: 158 13:48:32 -460.505671 0.2389 BFGS: 159 13:48:33 -460.513571 0.2229 BFGS: 160 13:48:33 -460.520219 0.2088 BFGS: 161 13:48:33 -460.524919 0.1789 BFGS: 162 13:48:33 -460.529555 0.1446 BFGS: 163 13:48:33 -460.533544 0.1071 BFGS: 164 13:48:34 -460.537049 0.0773 BFGS: 165 13:48:35 -460.539727 0.0685 BFGS: 166 13:48:35 -460.542609 0.0720 BFGS: 167 13:48:36 -460.544945 0.0703 BFGS: 168 13:48:36 -460.547231 0.0646 BFGS: 169 13:48:37 -460.549375 0.0667 BFGS: 170 13:48:38 -460.551453 0.0740 BFGS: 171 13:48:38 -460.553433 0.0689 BFGS: 172 13:48:39 -460.555429 0.0584 BFGS: 173 13:48:40 -460.558726 0.1215 BFGS: 174 13:48:40 -460.565889 0.1142 BFGS: 175 13:48:42 -460.569829 0.1157 BFGS: 176 13:48:43 -460.575307 0.0759 BFGS: 177 13:48:43 -460.578579 0.0703 BFGS: 178 13:48:44 -460.582303 0.0973 BFGS: 179 13:48:44 -460.585589 0.0998 BFGS: 180 13:48:44 -460.588737 0.0729 BFGS: 181 13:48:44 -460.592203 0.0586 BFGS: 182 13:48:45 -460.595159 0.0668 BFGS: 183 13:48:45 -460.597699 0.0723 BFGS: 184 13:48:45 -460.602447 0.1075 BFGS: 185 13:48:45 -460.605551 0.1911 BFGS: 186 13:48:45 -460.609442 0.1937 BFGS: 187 13:48:46 -460.604548 2.8717 BFGS: 188 13:48:46 -460.614519 0.2264 BFGS: 189 13:48:47 -460.617429 0.1455 BFGS: 190 13:48:47 -460.621065 0.0780 BFGS: 191 13:48:48 -460.627106 0.1650 BFGS: 192 13:48:48 -460.630018 0.2032 BFGS: 193 13:48:49 -460.633294 0.1358 BFGS: 194 13:48:49 -460.636768 0.1275 BFGS: 195 13:48:50 -460.639314 0.1137 BFGS: 196 13:48:51 -460.641253 0.0992 BFGS: 197 13:48:51 -460.643407 0.0833 BFGS: 198 13:48:52 -460.645223 0.0758 BFGS: 199 13:48:52 -460.646924 0.0703 BFGS: 200 13:48:53 -460.648574 0.0652 BFGS: 201 13:48:53 -460.650174 0.0545 BFGS: 202 13:48:54 -460.651493 0.0445 BFGS: 203 13:48:54 -460.652582 0.0454 BFGS: 204 13:48:54 -460.653650 0.0491 BFGS: 205 13:48:55 -460.654880 0.0436 BFGS: 206 13:48:55 -460.656246 0.0432 BFGS: 207 13:48:56 -460.657580 0.0425 BFGS: 208 13:48:56 -460.658688 0.0488 BFGS: 209 13:48:56 -460.659656 0.0501 BFGS: 210 13:48:57 -460.660526 0.0489 BFGS: 211 13:48:58 -460.661360 0.0503 BFGS: 212 13:48:58 -460.662115 0.0611 BFGS: 213 13:48:59 -460.662822 0.0727 BFGS: 214 13:49:00 -460.663460 0.0805 BFGS: 215 13:49:00 -460.664022 0.0830 BFGS: 216 13:49:00 -460.664487 0.0812 BFGS: 217 13:49:01 -460.664908 0.0779 BFGS: 218 13:49:01 -460.665361 0.0809 BFGS: 219 13:49:01 -460.665874 0.0839 BFGS: 220 13:49:01 -460.666280 0.1408 BFGS: 221 13:49:01 -460.662614 0.1672 BFGS: 222 13:49:02 -460.666754 0.1003 BFGS: 223 13:49:02 -460.667014 0.0885 BFGS: 224 13:49:02 -460.667358 0.0810 BFGS: 225 13:49:03 -460.667576 0.1706 BFGS: 226 13:49:03 -460.668106 0.0804 BFGS: 227 13:49:04 -460.668423 0.0799 BFGS: 228 13:49:04 -460.669609 0.0774 BFGS: 229 13:49:04 -460.669951 0.0742 BFGS: 230 13:49:04 -460.670653 0.0613 BFGS: 231 13:49:04 -460.670986 0.0529 BFGS: 232 13:49:05 -460.671413 0.0415 BFGS: 233 13:49:05 -460.671818 0.0294 BFGS: 234 13:49:05 -460.672251 0.0202 BFGS: 235 13:49:05 -460.672579 0.0167 BFGS: 236 13:49:05 -460.672846 0.0168 BFGS: 237 13:49:06 -460.674494 0.1014 BFGS: 238 13:49:06 -460.675895 0.2883 BFGS: 239 13:49:06 -460.664629 3.6142 BFGS: 240 13:49:06 -460.672076 0.2203 BFGS: 241 13:49:06 -460.677774 0.1493 BFGS: 242 13:49:06 -460.678759 0.1129 BFGS: 243 13:49:07 -460.680069 0.0946 BFGS: 244 13:49:07 -460.680725 0.0483 BFGS: 245 13:49:07 -460.681342 0.0408 BFGS: 246 13:49:08 -460.681806 0.0378 BFGS: 247 13:49:08 -460.682286 0.0364 BFGS: 248 13:49:08 -460.682850 0.0326 BFGS: 249 13:49:08 -460.683511 0.0309 BFGS: 250 13:49:08 -460.684211 0.0709 BFGS: 251 13:49:09 -460.684874 0.0900 BFGS: 252 13:49:10 -460.685554 0.0901 BFGS: 253 13:49:10 -460.685947 0.0877 BFGS: 254 13:49:11 -460.686343 0.0846 BFGS: 255 13:49:12 -460.686737 0.0828 BFGS: 256 13:49:13 -460.687271 0.0806 BFGS: 257 13:49:13 -460.688554 0.0649 BFGS: 258 13:49:14 -460.688985 0.0669 BFGS: 259 13:49:15 -460.689951 0.0532 BFGS: 260 13:49:15 -460.691882 0.0571 BFGS: 261 13:49:16 -460.692941 0.0453 BFGS: 262 13:49:17 -460.694035 0.0532 BFGS: 263 13:49:17 -460.695634 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-460.808417 0.0122 BFGS: 633 13:50:34 -460.808417 0.0121 BFGS: 634 13:50:34 -460.808417 0.0121 BFGS: 635 13:50:34 -460.808418 0.0121 BFGS: 636 13:50:34 -460.808419 0.0120 BFGS: 637 13:50:34 -460.808421 0.0120 BFGS: 638 13:50:34 -460.808423 0.0120 BFGS: 639 13:50:34 -460.808423 0.0120 BFGS: 640 13:50:34 -460.808423 0.0120 BFGS: 641 13:50:34 -460.808424 0.0120 BFGS: 642 13:50:34 -460.808424 0.0121 BFGS: 643 13:50:34 -460.808424 0.0121 BFGS: 644 13:50:34 -460.808424 0.0121 BFGS: 645 13:50:35 -460.808424 0.0121 BFGS: 646 13:50:35 -460.808424 0.0121 BFGS: 647 13:50:35 -460.808424 0.0121 BFGS: 648 13:50:35 -460.808425 0.0122 BFGS: 649 13:50:35 -460.808427 0.0125 BFGS: 650 13:50:35 -460.808432 0.0131 BFGS: 651 13:50:35 -460.808445 0.0138 BFGS: 652 13:50:35 -460.808476 0.0170 BFGS: 653 13:50:35 -460.808546 0.0231 BFGS: 654 13:50:35 -460.808667 0.0264 BFGS: 655 13:50:35 -460.808791 0.0229 BFGS: 656 13:50:36 -460.808890 0.0102 BFGS: 657 13:50:36 -460.808908 0.0034 BFGS: 658 13:50:36 -460.808911 0.0029 BFGS: 659 13:50:36 -460.808912 0.0029 BFGS: 660 13:50:36 -460.808912 0.0035 BFGS: 661 13:50:36 -460.808912 0.0036 BFGS: 662 13:50:36 -460.808913 0.0043 BFGS: 663 13:50:36 -460.808913 0.0045 BFGS: 664 13:50:36 -460.808914 0.0051 BFGS: 665 13:50:36 -460.808916 0.0056 BFGS: 666 13:50:37 -460.808920 0.0064 BFGS: 667 13:50:37 -460.808930 0.0075 BFGS: 668 13:50:37 -460.808956 0.0088 BFGS: 669 13:50:37 -460.809018 0.0103 BFGS: 670 13:50:37 -460.809131 0.0134 BFGS: 671 13:50:37 -460.809268 0.0168 BFGS: 672 13:50:38 -460.809425 0.0204 BFGS: 673 13:50:38 -460.809593 0.0235 BFGS: 674 13:50:38 -460.809761 0.0236 BFGS: 675 13:50:38 -460.809864 0.0104 BFGS: 676 13:50:38 -460.809941 0.0214 BFGS: 677 13:50:38 -460.809811 0.0748 BFGS: 678 13:50:38 -460.810013 0.0256 BFGS: 679 13:50:38 -460.810031 0.0237 BFGS: 680 13:50:39 -460.810111 0.0304 BFGS: 681 13:50:39 -460.810162 0.0337 BFGS: 682 13:50:39 -460.811395 0.1568 BFGS: 683 13:50:39 -460.811598 0.1945 BFGS: 684 13:50:39 -460.816875 0.0743 BFGS: 685 13:50:39 -460.817807 0.0558 BFGS: 686 13:50:39 -460.819007 0.0491 BFGS: 687 13:50:39 -460.820238 0.0473 BFGS: 688 13:50:40 -460.821516 0.0457 BFGS: 689 13:50:40 -460.822736 0.0441 BFGS: 690 13:50:40 -460.824030 0.0400 BFGS: 691 13:50:40 -460.825360 0.0353 BFGS: 692 13:50:40 -460.826685 0.0301 BFGS: 693 13:50:40 -460.827977 0.0262 BFGS: 694 13:50:40 -460.829219 0.0240 BFGS: 695 13:50:40 -460.830607 0.0274 BFGS: 696 13:50:40 -460.831771 0.0277 BFGS: 697 13:50:40 -460.832991 0.0218 BFGS: 698 13:50:41 -460.834256 0.0203 BFGS: 699 13:50:41 -460.835468 0.0177 BFGS: 700 13:50:41 -460.836840 0.0340 BFGS: 701 13:50:41 -460.837994 0.0355 BFGS: 702 13:50:41 -460.839165 0.0243 BFGS: 703 13:50:42 -460.840069 0.0224 BFGS: 704 13:50:42 -460.840821 0.0249 BFGS: 705 13:50:42 -460.841561 0.0360 BFGS: 706 13:50:42 -460.842110 0.0408 BFGS: 707 13:50:42 -460.842583 0.0485 BFGS: 708 13:50:42 -460.843042 0.0442 BFGS: 709 13:50:42 -460.843479 0.0495 BFGS: 710 13:50:42 -460.843963 0.0525 BFGS: 711 13:50:42 -460.844292 0.0561 BFGS: 712 13:50:43 -460.844692 0.0248 BFGS: 713 13:50:43 -460.844999 0.0166 BFGS: 714 13:50:43 -460.845235 0.0159 BFGS: 715 13:50:44 -460.845500 0.0146 BFGS: 716 13:50:44 -460.845600 0.0137 BFGS: 717 13:50:44 -460.845723 0.0146 BFGS: 718 13:50:44 -460.845850 0.0146 BFGS: 719 13:50:44 -460.846099 0.0209 BFGS: 720 13:50:44 -460.846283 0.0237 BFGS: 721 13:50:45 -460.846443 0.0220 BFGS: 722 13:50:45 -460.846536 0.0169 BFGS: 723 13:50:45 -460.846641 0.0102 BFGS: 724 13:50:45 -460.846713 0.0107 BFGS: 725 13:50:45 -460.846768 0.0118 BFGS: 726 13:50:46 -460.846791 0.0130 BFGS: 727 13:50:46 -460.846809 0.0161 BFGS: 728 13:50:46 -460.846818 0.0183 BFGS: 729 13:50:46 -460.846847 0.0274 BFGS: 730 13:50:46 -460.846855 0.0299 BFGS: 731 13:50:47 -460.846872 0.0329 BFGS: 732 13:50:47 -460.846893 0.0341 BFGS: 733 13:50:47 -460.846945 0.0343 BFGS: 734 13:50:48 -460.847035 0.0314 BFGS: 735 13:50:48 -460.847201 0.0239 BFGS: 736 13:50:48 -460.847440 0.0120 BFGS: 737 13:50:48 -460.847716 0.0096 BFGS: 738 13:50:48 -460.847923 0.0094 BFGS: 739 13:50:49 -460.848026 0.0073 BFGS: 740 13:50:49 -460.848067 0.0072 BFGS: 741 13:50:49 -460.848086 0.0073 BFGS: 742 13:50:49 -460.848098 0.0078 BFGS: 743 13:50:49 -460.848106 0.0083 BFGS: 744 13:50:50 -460.848111 0.0090 BFGS: 745 13:50:50 -460.848114 0.0095 BFGS: 746 13:50:50 -460.848117 0.0105 BFGS: 747 13:50:50 -460.848117 0.0107 BFGS: 748 13:50:50 -460.848117 0.0107 BFGS: 749 13:50:50 -460.848117 0.0107 BFGS: 750 13:50:51 -460.848117 0.0106 BFGS: 751 13:50:51 -460.848117 0.0106 BFGS: 752 13:50:51 -460.848118 0.0107 BFGS: 753 13:50:51 -460.848120 0.0108 BFGS: 754 13:50:51 -460.848124 0.0108 BFGS: 755 13:50:51 -460.848135 0.0107 BFGS: 756 13:50:51 -460.848158 0.0163 BFGS: 757 13:50:51 -460.848210 0.0243 BFGS: 758 13:50:52 -460.848314 0.0311 BFGS: 759 13:50:52 -460.848469 0.0281 BFGS: 760 13:50:52 -460.848576 0.0147 BFGS: 761 13:50:52 -460.848611 0.0060 BFGS: 762 13:50:52 -460.848620 0.0038 BFGS: 763 13:50:52 -460.848622 0.0038 BFGS: 764 13:50:52 -460.848622 0.0040 BFGS: 765 13:50:52 -460.848622 0.0041 BFGS: 766 13:50:53 -460.848623 0.0042 BFGS: 767 13:50:53 -460.848623 0.0043 BFGS: 768 13:50:53 -460.848623 0.0044 BFGS: 769 13:50:53 -460.848623 0.0045 BFGS: 770 13:50:53 -460.848623 0.0045 BFGS: 771 13:50:53 -460.848623 0.0046 BFGS: 772 13:50:53 -460.848623 0.0046 BFGS: 773 13:50:53 -460.848623 0.0047 BFGS: 774 13:50:53 -460.848623 0.0048 BFGS: 775 13:50:54 -460.848624 0.0050 BFGS: 776 13:50:54 -460.848626 0.0054 BFGS: 777 13:50:54 -460.848633 0.0059 BFGS: 778 13:50:54 -460.848648 0.0077 BFGS: 779 13:50:54 -460.848688 0.0119 BFGS: 780 13:50:54 -460.848781 0.0174 BFGS: 781 13:50:54 -460.848931 0.0210 BFGS: 782 13:50:54 -460.849094 0.0209 BFGS: 783 13:50:54 -460.849260 0.0174 BFGS: 784 13:50:54 -460.849399 0.0098 BFGS: 785 13:50:54 -460.849441 0.0022 BFGS: 786 13:50:54 -460.849444 0.0019 BFGS: 787 13:50:55 -460.849445 0.0019 BFGS: 788 13:50:55 -460.849445 0.0019 BFGS: 789 13:50:55 -460.849445 0.0019 BFGS: 790 13:50:55 -460.849445 0.0019 BFGS: 791 13:50:55 -460.849445 0.0019 BFGS: 792 13:50:55 -460.849445 0.0019 BFGS: 793 13:50:55 -460.849445 0.0019 BFGS: 794 13:50:55 -460.849445 0.0019 BFGS: 795 13:50:55 -460.849445 0.0019 BFGS: 796 13:50:55 -460.849445 0.0019 BFGS: 797 13:50:55 -460.849445 0.0019 BFGS: 798 13:50:55 -460.849445 0.0019 BFGS: 799 13:50:55 -460.849445 0.0019 BFGS: 800 13:50:55 -460.849445 0.0019 BFGS: 801 13:50:56 -460.849446 0.0019 BFGS: 802 13:50:56 -460.849447 0.0022 BFGS: 803 13:50:56 -460.849450 0.0031 BFGS: 804 13:50:56 -460.849457 0.0042 BFGS: 805 13:50:56 -460.849471 0.0048 BFGS: 806 13:50:56 -460.849487 0.0039 BFGS: 807 13:50:56 -460.849496 0.0017 BFGS: 808 13:50:56 -460.849498 0.0003 BFGS: 809 13:50:56 -460.849498 0.0000 BFGS: 810 13:50:56 -460.849498 0.0000 BFGS: 811 13:50:56 -460.849498 0.0000 BFGS: 812 13:50:56 -460.849498 0.0000 BFGS: 813 13:50:56 -460.849498 0.0000 BFGS: 814 13:50:57 -460.849498 0.0000 BFGS: 815 13:50:57 -460.849498 0.0000 BFGS: 816 13:50:57 -460.849498 0.0000 Minimization converged after 816 steps. Maximum force component: 5.8691104730263615e-09 eV/Angstrom Maximum stress component: 2.2034003853042212e-11 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 = [[0.76361178 0.65841095 0.22104288] [0.23638822 0.15841095 0.77895712] [0.63132084 0.56555849 0.21341664] [0.36867916 0.06555849 0.78658336] [0.67943197 0.26068371 0.12640079] [0.32056803 0.76068371 0.87359921] [0.9801355 0.34517011 0.33247215] [0.0198645 0.84517011 0.66752785] [0.0423362 0.96351415 0.09009754] [0.9576638 0.46351415 0.90990246] [0.176141 0.70697225 0.19325451] [0.823859 0.20697225 0.80674549] [0.15864823 0.91854113 0.20457791] [0.84135177 0.41854113 0.79542209] [0.38652314 0.02515705 0.33028648] [0.61347686 0.52515705 0.66971352] [0.28457737 0.02063791 0.19957754] [0.71542263 0.52063791 0.80042246] [0.26904747 0.22336153 0.16253183] [0.73095253 0.72336153 0.83746817] [0.63741491 0.35769167 0.23960893] [0.36258509 0.85769167 0.76039107] [0.3981422 0.30435573 0.14595176] [0.6018578 0.80435573 0.85404824] [0.85247282 0.63202719 0.3562529 ] [0.14752718 0.13202719 0.6437471 ] [0.8746352 0.4283709 0.3969567 ] [0.1253648 0.9283709 0.6030433 ] [0.73453132 0.35093917 0.37176082] [0.26546868 0.85093917 0.62823918] [0.74800862 0.14601673 0.41064731] [0.25199138 0.64601673 0.58935269] [0.62150114 0.06740228 0.43530225] [0.37849886 0.56740228 0.56469775] [0.51685375 0.09065635 0.31000772] [0.48314625 0.59065635 0.68999228] [0.50987971 0.29117812 0.26745189] [0.49012029 0.79117812 0.73254811] [0.8039561 0.73852094 0.92971719] [0.1960439 0.23852094 0.07028281] [0.67241353 0.44919698 0.87354026] [0.32758647 0.94919698 0.12645974] [0.39876622 0.88519461 0.3720927 ] [0.60123378 0.38519461 0.6279073 ] [0.35566231 0.11392006 0.40308285] [0.64433769 0.61392006 0.59691715] [0.86610426 0.44882125 0.70161596] [0.13389574 0.94882125 0.29838404] [0.99775041 0.09665022 0.10311296] [0.00224959 0.59665022 0.89688704] [0.96561978 0.85934807 0.07976617] [0.03438022 0.35934807 0.92023383] [0.07221814 0.96865787 0.99662269] [0.92778186 0.46865787 0.00337731] [0.09562894 0.63051411 0.21680804] [0.90437106 0.13051411 0.78319196] [0.18302465 0.66350311 0.09459254] [0.81697535 0.16350311 0.90540746] [0.96584126 0.38323203 0.22876439] [0.03415874 0.88323203 0.77123561] [0.98172292 0.19448169 0.33822479] [0.01827708 0.69448169 0.66177521] [0.07774734 0.39303543 0.38087674] [0.92225266 0.89303543 0.61912326] [0.78550438 0.27002637 0.14274779] [0.21449562 0.77002637 0.85725221] [0.63975028 0.3306059 0.03364462] [0.36024972 0.8306059 0.96635538] [0.65584431 0.11366562 0.10843257] [0.34415569 0.61366562 0.89156743] [0.2650812 0.66064399 0.26178383] [0.7349188 0.16064399 0.73821617] [0.82580015 0.12752437 0.4989392 ] [0.17419985 0.62752437 0.5010608 ] [0.583023 0.6372783 0.28214822] [0.416977 0.1372783 0.71785178] [0.43056527 0.09413044 0.88436165] [0.56943473 0.59413044 0.11563835] [0.25072371 0.30682835 0.79958199] [0.74927629 0.80682835 0.20041801] [0.80991767 0.60338814 0.14581741] [0.19008233 0.10338814 0.85418259] [0.18860218 0.20838781 0.57219161] [0.81139782 0.70838781 0.42780839] [0.05136187 0.19618934 0.6408655 ] [0.94863813 0.69618934 0.3591345 ] [0.08359271 0.92469485 0.49611898] [0.91640729 0.42469485 0.50388102] [0.68847069 0.42066847 0.44316124] [0.31152931 0.92066847 0.55683876] [0.23185153 0.30168284 0.23566761] [0.76814847 0.80168284 0.76433239] [0.22355324 0.56479335 0.66694869] [0.77644676 0.06479335 0.33305131] [0.40437098 0.63865018 0.48195985] [0.59562902 0.13865018 0.51804015] [0.36526337 0.42062836 0.53700179] [0.63473663 0.92062836 0.46299821] [0.45666124 0.50346436 0.7656684 ] [0.54333876 0.00346436 0.2343316 ] [0.48272004 0.37548095 0.344929 ] [0.51727996 0.87548095 0.655071 ] [0.57294012 0.7350208 0.93589154] [0.42705988 0.2350208 0.06410846] [0.38168785 0.44957536 0.11667958] [0.61831215 0.94957536 0.88332042]] cellpar = Cell([[10.556364663042048, 1.491970388313448e-18, 0.20977250353527643], [5.285806112824693e-19, 7.228743311418211, 4.3433248155768366e-18], [-2.6504836950216233, 5.846500531484551e-18, 10.176092333099623]]) forces = [[ 1.41307246e-09 -4.22841738e-10 3.04210790e-09] [-1.41307246e-09 -4.22841738e-10 -3.04210790e-09] [-1.44235527e-09 -2.12892758e-09 -6.11343766e-10] [ 1.44235527e-09 -2.12892758e-09 6.11343766e-10] [ 3.65475774e-11 3.77792485e-09 -5.47738727e-10] [-3.65475774e-11 3.77792485e-09 5.47738727e-10] [-1.64328284e-09 3.47199425e-09 -5.94639893e-10] [ 1.64328284e-09 3.47199425e-09 5.94639893e-10] [ 3.65682595e-10 -5.16987342e-10 -3.62562202e-09] [-3.65682595e-10 -5.16987342e-10 3.62562202e-09] [-2.38778168e-09 -2.22952527e-09 9.78962925e-10] [ 2.38778168e-09 -2.22952527e-09 -9.78962925e-10] [ 6.81139028e-10 1.56571891e-09 -8.48760781e-10] [-6.81139028e-10 1.56571891e-09 8.48760781e-10] [ 2.86278761e-09 7.09440400e-10 3.06723465e-09] [-2.86278761e-09 7.09440400e-10 -3.06723465e-09] [-2.16979016e-09 -1.13596794e-09 8.05121645e-10] [ 2.16979016e-09 -1.13596794e-09 -8.05121645e-10] [-4.16561937e-09 -5.44970158e-09 6.62990642e-10] [ 4.16561937e-09 -5.44970158e-09 -6.62990642e-10] [-3.41647469e-10 -1.89336616e-09 -2.55847565e-09] [ 3.41647469e-10 -1.89336616e-09 2.55847565e-09] [-8.53926136e-10 2.94800441e-10 1.54899690e-10] [ 8.53926136e-10 2.94800441e-10 -1.54899690e-10] [ 3.66044760e-10 -4.11982106e-09 4.68652133e-09] [-3.66044760e-10 -4.11982106e-09 -4.68652133e-09] [-1.29689302e-09 1.90023161e-10 -2.15070742e-09] [ 1.29689302e-09 1.90023161e-10 2.15070742e-09] [-4.51279701e-10 -5.15423620e-10 6.77468838e-10] [ 4.51279701e-10 -5.15423620e-10 -6.77468838e-10] [ 1.16758451e-09 3.92883210e-09 -1.12919760e-09] [-1.16758451e-09 3.92883210e-09 1.12919760e-09] [-1.16979912e-09 1.92467729e-10 -2.66062065e-09] [ 1.16979912e-09 1.92467729e-10 2.66062065e-09] [-1.56453570e-09 2.28465036e-09 7.23567708e-10] [ 1.56453570e-09 2.28465036e-09 -7.23567708e-10] [ 5.86911047e-09 -1.91805037e-09 1.59699424e-09] [-5.86911047e-09 -1.91805037e-09 -1.59699424e-09] [-2.04996793e-09 1.11712029e-09 1.13261985e-09] [ 2.04996793e-09 1.11712029e-09 -1.13261985e-09] [-3.30213646e-09 1.79821893e-09 1.62225459e-09] [ 3.30213646e-09 1.79821893e-09 -1.62225459e-09] [-3.81660201e-10 -7.94793833e-10 -1.94235011e-09] [ 3.81660201e-10 -7.94793833e-10 1.94235011e-09] [ 2.99466329e-10 1.12753008e-09 -1.93504734e-09] [-2.99466329e-10 1.12753008e-09 1.93504734e-09] [ 2.59206760e-10 -4.91141594e-10 5.04012168e-10] [-2.59206760e-10 -4.91141594e-10 -5.04012168e-10] [ 4.56446792e-10 -1.40813258e-09 -3.82888460e-10] [-4.56446792e-10 -1.40813258e-09 3.82888460e-10] [ 7.81496550e-10 3.42693587e-10 5.65528500e-10] [-7.81496550e-10 3.42693587e-10 -5.65528500e-10] [-1.23220368e-09 1.38208561e-09 3.07942478e-09] [ 1.23220368e-09 1.38208561e-09 -3.07942478e-09] [ 9.27437393e-10 8.04331604e-10 1.18857789e-09] [-9.27437393e-10 8.04331604e-10 -1.18857789e-09] [ 1.46791840e-09 9.43996931e-10 -1.61422794e-09] [-1.46791840e-09 9.43996931e-10 1.61422794e-09] [ 6.29201695e-10 -6.02587175e-10 1.85282314e-09] [-6.29201695e-10 -6.02587175e-10 -1.85282314e-09] [ 8.42342852e-10 -3.44836645e-09 -4.76733119e-10] [-8.42342852e-10 -3.44836645e-09 4.76733119e-10] [ 1.15337027e-09 9.07906528e-11 5.66018482e-10] [-1.15337027e-09 9.07906528e-11 -5.66018482e-10] [-1.56596500e-09 -2.95497168e-09 1.39734069e-09] [ 1.56596500e-09 -2.95497168e-09 -1.39734069e-09] [-2.16502490e-09 -1.09439841e-09 -7.25599183e-10] [ 2.16502490e-09 -1.09439841e-09 7.25599183e-10] [ 1.98649629e-09 8.89491895e-10 -5.00421761e-10] [-1.98649629e-09 8.89491895e-10 5.00421761e-10] [-1.53800997e-09 2.66855253e-10 3.53598155e-10] [ 1.53800997e-09 2.66855253e-10 -3.53598155e-10] [ 7.78969999e-11 -5.66912892e-10 1.72746662e-10] [-7.78969999e-11 -5.66912892e-10 -1.72746662e-10] [ 9.20351824e-10 7.04092229e-10 3.57624822e-10] [-9.20351824e-10 7.04092229e-10 -3.57624822e-10] [ 5.63205264e-11 2.10463791e-10 1.29459214e-10] [-5.63205264e-11 2.10463791e-10 -1.29459214e-10] [ 2.07643734e-09 2.14439122e-10 2.46005376e-09] [-2.07643734e-09 2.14439122e-10 -2.46005376e-09] [ 2.92509877e-10 1.40358130e-09 8.20503419e-10] [-2.92509877e-10 1.40358130e-09 -8.20503419e-10] [-2.38036586e-09 1.38154181e-10 2.64729638e-09] [ 2.38036586e-09 1.38154181e-10 -2.64729638e-09] [ 4.90397905e-10 1.57309161e-09 4.58744566e-10] [-4.90397905e-10 1.57309161e-09 -4.58744566e-10] [-1.08766073e-10 1.49008020e-09 4.11226915e-10] [ 1.08766073e-10 1.49008020e-09 -4.11226915e-10] [-3.59564318e-10 -8.29376808e-10 -6.84157155e-10] [ 3.59564318e-10 -8.29376808e-10 6.84157155e-10] [ 7.48790036e-10 1.16143021e-09 6.13496822e-10] [-7.48790036e-10 1.16143021e-09 -6.13496822e-10] [ 1.60915248e-09 -1.08451976e-09 -1.60371716e-09] [-1.60915248e-09 -1.08451976e-09 1.60371716e-09] [-8.05165969e-10 -1.93755743e-09 6.35003540e-10] [ 8.05165969e-10 -1.93755743e-09 -6.35003540e-10] [ 6.33516026e-11 1.22471814e-09 -1.26288456e-09] [-6.33516026e-11 1.22471814e-09 1.26288456e-09] [ 1.51128042e-10 7.65364530e-12 -5.82667223e-10] [-1.51128042e-10 7.65364530e-12 5.82667223e-10] [-2.38983739e-09 -1.00048457e-09 -1.70314168e-09] [ 2.38983739e-09 -1.00048457e-09 1.70314168e-09] [-1.02874765e-09 -1.38675916e-09 -7.02017965e-10] [ 1.02874765e-09 -1.38675916e-09 7.02017965e-10] [-2.53039100e-11 4.62393975e-09 -7.96980210e-10] [ 2.53039100e-11 4.62393975e-09 7.96980210e-10]] stress = [ 6.15981279e-12 2.16360430e-11 2.20340039e-11 4.60415446e-31 -2.88013402e-12 2.46947351e-31] energy per atom = -4.347636775820507 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0