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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_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 14:49:58 -496.755560 4.138810 BFGS: 1 14:49:59 -497.748234 4.266757 BFGS: 2 14:49:59 -499.034903 3.145343 BFGS: 3 14:50:00 -498.720571 6.277648 BFGS: 4 14:50:00 -498.111154 7.662338 BFGS: 5 14:50:00 -497.846185 6.541511 BFGS: 6 14:50:00 -499.099685 5.840390 BFGS: 7 14:50:00 -498.479072 5.833674 BFGS: 8 14:50:01 -499.224417 5.585310 BFGS: 9 14:50:01 -499.001823 3.556911 BFGS: 10 14:50:02 -498.819257 4.902546 BFGS: 11 14:50:03 -499.227338 3.106556 BFGS: 12 14:50:05 -497.866688 6.157731 BFGS: 13 14:50:06 -498.960597 3.953649 BFGS: 14 14:50:07 -497.838787 5.204753 BFGS: 15 14:50:07 -499.307417 3.429418 BFGS: 16 14:50:09 -498.036723 5.148517 BFGS: 17 14:50:09 -499.458531 4.198530 BFGS: 18 14:50:10 -498.135497 6.441724 BFGS: 19 14:50:11 -499.365272 4.564950 BFGS: 20 14:50:12 -498.522601 4.898757 BFGS: 21 14:50:12 -499.544828 3.761256 BFGS: 22 14:50:13 -498.419959 5.473434 BFGS: 23 14:50:14 -499.604595 4.112129 BFGS: 24 14:50:14 -498.209103 6.035933 BFGS: 25 14:50:15 -499.540543 4.998227 BFGS: 26 14:50:16 -498.876875 3.851224 BFGS: 27 14:50:17 -499.546504 3.136564 BFGS: 28 14:50:18 -498.673063 6.363989 BFGS: 29 14:50:19 -499.804404 3.788263 BFGS: 30 14:50:19 -499.254742 3.841416 BFGS: 31 14:50:20 -499.748677 3.368651 BFGS: 32 14:50:21 -497.835106 6.740655 BFGS: 33 14:50:22 -499.702325 4.412153 BFGS: 34 14:50:22 -498.663197 4.946015 BFGS: 35 14:50:23 -499.423327 4.174479 BFGS: 36 14:50:24 -498.572935 5.313412 BFGS: 37 14:50:25 -499.649576 3.385295 BFGS: 38 14:50:26 -499.294072 5.039080 BFGS: 39 14:50:27 -499.795585 3.139484 BFGS: 40 14:50:28 -499.309548 4.825551 BFGS: 41 14:50:29 -499.811731 1.587186 BFGS: 42 14:50:30 -499.347100 3.769595 BFGS: 43 14:50:31 -499.921779 1.629704 BFGS: 44 14:50:33 -499.652590 4.374416 BFGS: 45 14:50:34 -499.923262 1.857580 BFGS: 46 14:50:35 -499.294845 4.558795 BFGS: 47 14:50:36 -499.907816 3.514538 BFGS: 48 14:50:36 -498.863250 5.805285 BFGS: 49 14:50:37 -499.879165 1.698980 BFGS: 50 14:50:38 -499.675915 4.337114 BFGS: 51 14:50:39 -499.987214 1.746654 BFGS: 52 14:50:40 -500.022900 1.250481 BFGS: 53 14:50:41 -500.032921 1.977271 BFGS: 54 14:50:41 -500.052043 0.643866 BFGS: 55 14:50:42 -500.061303 0.421864 BFGS: 56 14:50:43 -500.073809 0.335836 BFGS: 57 14:50:43 -500.078497 0.725000 BFGS: 58 14:50:44 -500.084765 0.758717 BFGS: 59 14:50:45 -500.087830 0.578331 BFGS: 60 14:50:46 -500.094290 0.198999 BFGS: 61 14:50:46 -500.099732 0.281659 BFGS: 62 14:50:47 -500.105646 0.285436 BFGS: 63 14:50:48 -500.110678 0.520561 BFGS: 64 14:50:49 -500.116329 0.261270 BFGS: 65 14:50:49 -500.124441 0.396376 BFGS: 66 14:50:50 -500.136290 0.368073 BFGS: 67 14:50:51 -500.141483 0.193653 BFGS: 68 14:50:52 -500.145488 0.162618 BFGS: 69 14:50:53 -500.149414 0.207081 BFGS: 70 14:50:54 -500.153772 0.225939 BFGS: 71 14:50:54 -500.157523 0.162439 BFGS: 72 14:50:55 -500.161354 0.160554 BFGS: 73 14:50:56 -500.165342 0.149829 BFGS: 74 14:50:57 -500.169817 0.181395 BFGS: 75 14:50:57 -500.174023 0.162939 BFGS: 76 14:50:58 -500.177534 0.108031 BFGS: 77 14:50:58 -500.180393 0.090930 BFGS: 78 14:50:59 -500.182953 0.106378 BFGS: 79 14:51:00 -500.185545 0.126030 BFGS: 80 14:51:00 -500.188158 0.103423 BFGS: 81 14:51:01 -500.190891 0.109694 BFGS: 82 14:51:02 -500.193865 0.096984 BFGS: 83 14:51:03 -500.197196 0.121506 BFGS: 84 14:51:04 -500.200795 0.130727 BFGS: 85 14:51:05 -500.204533 0.119585 BFGS: 86 14:51:05 -500.208318 0.132819 BFGS: 87 14:51:06 -500.211791 0.091355 BFGS: 88 14:51:07 -500.214577 0.101477 BFGS: 89 14:51:08 -500.216768 0.085707 BFGS: 90 14:51:09 -500.218991 0.109498 BFGS: 91 14:51:10 -500.221651 0.106887 BFGS: 92 14:51:11 -500.224898 0.128208 BFGS: 93 14:51:11 -500.228275 0.109498 BFGS: 94 14:51:12 -500.231646 0.134568 BFGS: 95 14:51:12 -500.235056 0.123757 BFGS: 96 14:51:13 -500.239326 0.116543 BFGS: 97 14:51:14 -500.243318 0.098917 BFGS: 98 14:51:14 -500.246666 0.104201 BFGS: 99 14:51:15 -500.249217 0.104667 BFGS: 100 14:51:16 -500.251779 0.087361 BFGS: 101 14:51:17 -500.254460 0.084847 BFGS: 102 14:51:18 -500.257378 0.119556 BFGS: 103 14:51:19 -500.260339 0.148607 BFGS: 104 14:51:20 -500.263672 0.119892 BFGS: 105 14:51:21 -500.267027 0.078748 BFGS: 106 14:51:22 -500.270892 0.080115 BFGS: 107 14:51:22 -500.274410 0.105277 BFGS: 108 14:51:23 -500.278490 0.141496 BFGS: 109 14:51:24 -500.282317 0.151900 BFGS: 110 14:51:24 -500.286677 0.147475 BFGS: 111 14:51:25 -500.290775 0.133835 BFGS: 112 14:51:26 -500.295332 0.114768 BFGS: 113 14:51:27 -500.299563 0.112687 BFGS: 114 14:51:28 -500.304239 0.114976 BFGS: 115 14:51:29 -500.308481 0.112003 BFGS: 116 14:51:30 -500.313151 0.111326 BFGS: 117 14:51:31 -500.317337 0.109921 BFGS: 118 14:51:31 -500.321932 0.109710 BFGS: 119 14:51:32 -500.326048 0.108336 BFGS: 120 14:51:33 -500.330502 0.105489 BFGS: 121 14:51:34 -500.334530 0.101843 BFGS: 122 14:51:35 -500.338809 0.096792 BFGS: 123 14:51:36 -500.342725 0.091195 BFGS: 124 14:51:36 -500.346818 0.086088 BFGS: 125 14:51:37 -500.350597 0.088921 BFGS: 126 14:51:38 -500.354508 0.091427 BFGS: 127 14:51:39 -500.358132 0.092981 BFGS: 128 14:51:40 -500.361865 0.094212 BFGS: 129 14:51:41 -500.365356 0.094709 BFGS: 130 14:51:42 -500.368963 0.094861 BFGS: 131 14:51:43 -500.372343 0.094334 BFGS: 132 14:51:44 -500.375861 0.093565 BFGS: 133 14:51:44 -500.379159 0.093584 BFGS: 134 14:51:46 -500.382641 0.093665 BFGS: 135 14:51:47 -500.385918 0.095240 BFGS: 136 14:51:49 -500.389415 0.094636 BFGS: 137 14:51:49 -500.392742 0.095687 BFGS: 138 14:51:50 -500.396294 0.094563 BFGS: 139 14:51:51 -500.399729 0.094974 BFGS: 140 14:51:52 -500.403378 0.093496 BFGS: 141 14:51:52 -500.406967 0.093233 BFGS: 142 14:51:52 -500.410750 0.093396 BFGS: 143 14:51:53 -500.414503 0.098561 BFGS: 144 14:51:54 -500.418459 0.105606 BFGS: 145 14:51:55 -500.422396 0.111873 BFGS: 146 14:51:56 -500.426545 0.117649 BFGS: 147 14:51:56 -500.430665 0.122621 BFGS: 148 14:51:58 -500.435001 0.127019 BFGS: 149 14:51:59 -500.439295 0.130611 BFGS: 150 14:52:00 -500.443804 0.133552 BFGS: 151 14:52:01 -500.448254 0.135705 BFGS: 152 14:52:01 -500.452918 0.137155 BFGS: 153 14:52:02 -500.457537 0.137869 BFGS: 154 14:52:03 -500.462280 0.137777 BFGS: 155 14:52:03 -500.467012 0.136901 BFGS: 156 14:52:04 -500.471866 0.135275 BFGS: 157 14:52:05 -500.476649 0.132892 BFGS: 158 14:52:06 -500.481588 0.129666 BFGS: 159 14:52:07 -500.486413 0.125805 BFGS: 160 14:52:08 -500.491377 0.121063 BFGS: 161 14:52:09 -500.496226 0.115736 BFGS: 162 14:52:10 -500.501179 0.109545 BFGS: 163 14:52:10 -500.506032 0.102800 BFGS: 164 14:52:11 -500.510952 0.095242 BFGS: 165 14:52:12 -500.515772 0.092098 BFGS: 166 14:52:13 -500.520646 0.089724 BFGS: 167 14:52:14 -500.525431 0.089181 BFGS: 168 14:52:15 -500.530244 0.091970 BFGS: 169 14:52:15 -500.534974 0.093831 BFGS: 170 14:52:16 -500.539750 0.095770 BFGS: 171 14:52:17 -500.544492 0.097442 BFGS: 172 14:52:18 -500.549262 0.098953 BFGS: 173 14:52:19 -500.554026 0.100106 BFGS: 174 14:52:20 -500.558829 0.100945 BFGS: 175 14:52:20 -500.563662 0.101343 BFGS: 176 14:52:21 -500.568556 0.101295 BFGS: 177 14:52:22 -500.573525 0.100724 BFGS: 178 14:52:22 -500.578588 0.099614 BFGS: 179 14:52:23 -500.583742 0.097855 BFGS: 180 14:52:24 -500.589020 0.095466 BFGS: 181 14:52:25 -500.594425 0.100226 BFGS: 182 14:52:26 -500.599974 0.109833 BFGS: 183 14:52:27 -500.605668 0.118471 BFGS: 184 14:52:27 -500.611511 0.125960 BFGS: 185 14:52:28 -500.617508 0.132062 BFGS: 186 14:52:29 -500.623622 0.137517 BFGS: 187 14:52:30 -500.629873 0.140453 BFGS: 188 14:52:31 -500.636212 0.140929 BFGS: 189 14:52:31 -500.642635 0.139046 BFGS: 190 14:52:32 -500.649069 0.134432 BFGS: 191 14:52:33 -500.655504 0.126654 BFGS: 192 14:52:34 -500.661855 0.115194 BFGS: 193 14:52:35 -500.668089 0.099344 BFGS: 194 14:52:36 -500.674119 0.086119 BFGS: 195 14:52:36 -500.680028 0.070135 BFGS: 196 14:52:37 -500.685657 0.070714 BFGS: 197 14:52:38 -500.690592 0.068535 BFGS: 198 14:52:38 -500.697397 0.079841 BFGS: 199 14:52:39 -500.702044 0.081649 BFGS: 200 14:52:39 -500.706625 0.081588 BFGS: 201 14:52:40 -500.710313 0.079577 BFGS: 202 14:52:41 -500.713533 0.076468 BFGS: 203 14:52:42 -500.716653 0.072749 BFGS: 204 14:52:42 -500.719723 0.068266 BFGS: 205 14:52:43 -500.722779 0.062626 BFGS: 206 14:52:44 -500.725783 0.055449 BFGS: 207 14:52:45 -500.728744 0.049051 BFGS: 208 14:52:46 -500.731638 0.047264 BFGS: 209 14:52:47 -500.734614 0.050942 BFGS: 210 14:52:48 -500.736807 0.058590 BFGS: 211 14:52:48 -500.741089 0.080859 BFGS: 212 14:52:49 -500.745281 0.123216 BFGS: 213 14:52:50 -500.750002 0.117120 BFGS: 214 14:52:50 -500.754309 0.144426 BFGS: 215 14:52:51 -500.757700 0.105110 BFGS: 216 14:52:51 -500.760041 0.100717 BFGS: 217 14:52:52 -500.762640 0.098752 BFGS: 218 14:52:53 -500.765226 0.096766 BFGS: 219 14:52:54 -500.767964 0.096967 BFGS: 220 14:52:55 -500.770734 0.095621 BFGS: 221 14:52:56 -500.773536 0.094719 BFGS: 222 14:52:57 -500.776296 0.093438 BFGS: 223 14:52:58 -500.779000 0.089864 BFGS: 224 14:52:59 -500.781661 0.086374 BFGS: 225 14:52:59 -500.784143 0.083701 BFGS: 226 14:53:00 -500.786634 0.083170 BFGS: 227 14:53:02 -500.790708 0.102725 BFGS: 228 14:53:03 -500.794401 0.124637 BFGS: 229 14:53:03 -500.798526 0.135325 BFGS: 230 14:53:04 -500.803252 0.136160 BFGS: 231 14:53:05 -500.805958 0.126590 BFGS: 232 14:53:05 -500.808428 0.115067 BFGS: 233 14:53:06 -500.810806 0.102818 BFGS: 234 14:53:07 -500.813179 0.092478 BFGS: 235 14:53:07 -500.815536 0.083417 BFGS: 236 14:53:08 -500.817897 0.077865 BFGS: 237 14:53:09 -500.820267 0.074240 BFGS: 238 14:53:11 -500.822682 0.074530 BFGS: 239 14:53:12 -500.825141 0.077158 BFGS: 240 14:53:13 -500.827795 0.083774 BFGS: 241 14:53:14 -500.830837 0.092309 BFGS: 242 14:53:15 -500.834144 0.098111 BFGS: 243 14:53:16 -500.838231 0.114512 BFGS: 244 14:53:17 -500.842543 0.116225 BFGS: 245 14:53:18 -500.845937 0.175376 BFGS: 246 14:53:18 -500.848613 0.110156 BFGS: 247 14:53:19 -500.851735 0.101332 BFGS: 248 14:53:20 -500.853722 0.091189 BFGS: 249 14:53:20 -500.855516 0.087682 BFGS: 250 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0.000000 BFGS: 4626 15:26:24 -500.932623 0.000000 BFGS: 4627 15:26:25 -500.932623 0.000000 BFGS: 4628 15:26:25 -500.932623 0.000000 BFGS: 4629 15:26:25 -500.932623 0.000000 BFGS: 4630 15:26:26 -500.932623 0.000001 BFGS: 4631 15:26:26 -500.932623 0.000000 BFGS: 4632 15:26:26 -500.932623 0.000000 BFGS: 4633 15:26:27 -500.932623 0.000000 BFGS: 4634 15:26:27 -500.932623 0.000000 BFGS: 4635 15:26:27 -500.932623 0.000000 BFGS: 4636 15:26:28 -500.932623 0.000000 BFGS: 4637 15:26:28 -500.932623 0.000000 BFGS: 4638 15:26:29 -500.932623 0.000000 BFGS: 4639 15:26:29 -500.932623 0.000000 BFGS: 4640 15:26:29 -500.932623 0.000000 BFGS: 4641 15:26:30 -500.932623 0.000000 BFGS: 4642 15:26:30 -500.932623 0.000000 Minimization converged after 4642 steps. Maximum force component: 8.39695731302723e-09 eV/Angstrom Maximum stress component: 2.431253310914088e-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 = [[0.77004819 0.66501302 0.21596617] [0.22995181 0.16501302 0.78403383] [0.63350652 0.5758913 0.21756623] [0.36649348 0.0758913 0.78243377] [0.67412959 0.25870654 0.12463243] [0.32587041 0.75870654 0.87536757] [0.96572083 0.32584615 0.31100181] [0.03427917 0.82584615 0.68899819] [0.03948646 0.00297422 0.08655998] [0.96051354 0.50297422 0.91344002] [0.168177 0.72752713 0.20191551] [0.831823 0.22752713 0.79808449] [0.15807933 0.94689072 0.20461849] [0.84192067 0.44689072 0.79538151] [0.39814205 0.99898191 0.32195291] [0.60185795 0.49898191 0.67804709] [0.28217944 0.03622729 0.18439444] [0.71782056 0.53622729 0.81560556] [0.27215995 0.25445127 0.16799227] [0.72784005 0.75445127 0.83200773] [0.64447695 0.36346247 0.25057882] [0.35552305 0.86346247 0.74942118] [0.3958488 0.33633763 0.14504155] [0.6041512 0.83633763 0.85495845] [0.86516886 0.6370398 0.35705209] [0.13483114 0.1370398 0.64294791] [0.88464915 0.42878102 0.39930621] [0.11535085 0.92878102 0.60069379] [0.74653948 0.33465029 0.38876426] [0.25346052 0.83465029 0.61123574] [0.76281394 0.11876192 0.42192541] [0.23718606 0.61876192 0.57807459] [0.63146438 0.03261932 0.43440118] [0.36853562 0.53261932 0.56559882] [0.52363142 0.07434286 0.30098968] [0.47636858 0.57434286 0.69901032] [0.51522545 0.29103753 0.27488398] [0.48477455 0.79103753 0.72511602] [0.80943378 0.79427848 0.9181752 ] [0.19056622 0.29427848 0.0818248 ] [0.69348473 0.47339138 0.90666828] [0.30651527 0.97339138 0.09333172] [0.40643192 0.84729445 0.3473152 ] [0.59356808 0.34729445 0.6526848 ] [0.37596259 0.0640897 0.41325787] [0.62403741 0.5640897 0.58674213] [0.85754029 0.49247165 0.69557799] [0.14245971 0.99247165 0.30442201] [0.021242 0.15626846 0.08163401] [0.978758 0.65626846 0.91836599] [0.95048936 0.93682606 0.09879071] [0.04951064 0.43682606 0.90120929] [0.04918358 0.96147272 0.98350834] [0.95081642 0.46147272 0.01649166] [0.07943031 0.65746344 0.21075152] [0.92056969 0.15746344 0.78924848] [0.18743367 0.67456692 0.1054307 ] [0.81256633 0.17456692 0.8945693 ] [0.92572424 0.34155285 0.19939841] [0.07427576 0.84155285 0.80060159] [0.9747855 0.17338795 0.33176863] [0.0252145 0.67338795 0.66823137] [0.06422409 0.37991281 0.33233617] [0.93577591 0.87991281 0.66766383] [0.76044516 0.31210729 0.09809093] [0.23955484 0.81210729 0.90190907] [0.59669705 0.27369005 0.02919591] [0.40330295 0.77369005 0.97080409] [0.68949514 0.10574142 0.1410833 ] [0.31050486 0.60574142 0.8589167 ] [0.24524052 0.67139156 0.28694271] [0.75475948 0.17139156 0.71305729] [0.83774106 0.09435268 0.51765859] [0.16225894 0.59435268 0.48234141] [0.59219951 0.65233981 0.2921488 ] [0.40780049 0.15233981 0.7078512 ] [0.43605286 0.10257944 0.88227216] [0.56394714 0.60257944 0.11772784] [0.24015576 0.31587797 0.81165271] [0.75984424 0.81587797 0.18834729] [0.80661681 0.60334381 0.13247262] [0.19338319 0.10334381 0.86752738] [0.1666476 0.21726017 0.56307294] [0.8333524 0.71726017 0.43692706] [0.04243254 0.20416226 0.64184344] [0.95756746 0.70416226 0.35815656] [0.0601351 0.92178346 0.4915912 ] [0.9398649 0.42178346 0.5084088 ] [0.71036381 0.40165725 0.47106369] [0.28963619 0.90165725 0.52893631] [0.24873085 0.32001036 0.2584695 ] [0.75126915 0.82001036 0.7415305 ] [0.20131153 0.54321613 0.65648653] [0.79868847 0.04321613 0.34351347] [0.39447147 0.58906734 0.47344605] [0.60552853 0.08906734 0.52655395] [0.35911639 0.37938184 0.54470277] [0.64088361 0.87938184 0.45529723] [0.45466648 0.50106041 0.78785862] [0.54533352 0.00106041 0.21214138] [0.49754424 0.3624458 0.3665776 ] [0.50245576 0.8624458 0.6334224 ] [0.58681953 0.78217878 0.95171863] [0.41318047 0.28217878 0.04828137] [0.38583603 0.48983294 0.12709548] [0.61416397 0.98983294 0.87290452]] cellpar = Cell([[10.78850933873565, -2.2244951475182497e-18, 0.12865427278447245], [-1.8583061430117597e-18, 7.069782409919118, -3.5705563887140614e-18], [-2.658066608720537, -4.50034310801992e-18, 9.632425182637247]]) forces = [[-7.31909256e-10 -1.03232761e-09 4.54132850e-09] [ 7.31909256e-10 -1.03232761e-09 -4.54132850e-09] [ 2.60984442e-09 2.75211038e-09 4.79641249e-09] [-2.60984442e-09 2.75211038e-09 -4.79641249e-09] [ 4.33725114e-09 -1.09596018e-09 3.61168111e-09] [-4.33725114e-09 -1.09596018e-09 -3.61168111e-09] [-1.99484920e-10 6.87280668e-10 8.39695731e-09] [ 1.99484920e-10 6.87280668e-10 -8.39695731e-09] [-2.29599631e-10 -4.82728655e-10 3.11820448e-09] [ 2.29599631e-10 -4.82728655e-10 -3.11820448e-09] [-4.88423953e-09 -2.93098519e-09 -8.34185647e-10] [ 4.88423953e-09 -2.93098519e-09 8.34185647e-10] [-2.08723819e-09 4.25974604e-09 1.50744442e-09] [ 2.08723819e-09 4.25974604e-09 -1.50744442e-09] [-8.71483396e-10 -6.91108208e-10 1.57062584e-09] [ 8.71483396e-10 -6.91108208e-10 -1.57062584e-09] [-1.19028062e-09 -4.47266698e-10 -1.95511087e-11] [ 1.19028062e-09 -4.47266698e-10 1.95511087e-11] [-4.45525403e-09 -1.05325849e-09 2.05463105e-09] [ 4.45525403e-09 -1.05325849e-09 -2.05463105e-09] [-2.32866549e-09 -1.04814504e-09 -1.09826722e-09] [ 2.32866549e-09 -1.04814504e-09 1.09826722e-09] [-2.03264901e-09 2.27596565e-09 1.27779125e-09] [ 2.03264901e-09 2.27596565e-09 -1.27779125e-09] [ 3.41542583e-09 -4.05254895e-10 -2.01344816e-10] [-3.41542583e-09 -4.05254895e-10 2.01344816e-10] [ 2.12238788e-09 1.71614977e-09 7.80667632e-10] [-2.12238788e-09 1.71614977e-09 -7.80667632e-10] [ 2.62333989e-09 1.72539212e-10 3.11806033e-09] [-2.62333989e-09 1.72539212e-10 -3.11806033e-09] [ 2.64612388e-09 -2.21191365e-09 2.59497911e-09] [-2.64612388e-09 -2.21191365e-09 -2.59497911e-09] [ 3.33671141e-09 -1.18442829e-09 2.85615650e-09] [-3.33671141e-09 -1.18442829e-09 -2.85615650e-09] [ 3.41666187e-10 1.14205776e-09 7.05595775e-10] [-3.41666187e-10 1.14205776e-09 -7.05595775e-10] [ 1.26408054e-09 6.14054591e-10 1.73883290e-10] [-1.26408054e-09 6.14054591e-10 -1.73883290e-10] [-9.24804488e-10 -2.61775889e-10 -1.10009072e-09] [ 9.24804488e-10 -2.61775889e-10 1.10009072e-09] [-7.92152269e-10 -1.37251663e-10 5.25379892e-10] [ 7.92152269e-10 -1.37251663e-10 -5.25379892e-10] [ 1.55862565e-09 -1.24049559e-11 -4.46822820e-10] [-1.55862565e-09 -1.24049559e-11 4.46822820e-10] [-6.45715190e-10 -1.47171584e-10 -4.82374382e-10] [ 6.45715190e-10 -1.47171584e-10 4.82374382e-10] [-1.73078815e-09 -3.96622114e-10 2.34609996e-09] [ 1.73078815e-09 -3.96622114e-10 -2.34609996e-09] [ 8.08241939e-10 -5.01909449e-10 3.91142057e-11] [-8.08241939e-10 -5.01909449e-10 -3.91142057e-11] [ 9.23089773e-10 1.62114736e-10 -1.60603823e-09] [-9.23089773e-10 1.62114736e-10 1.60603823e-09] [-2.90224491e-10 -3.94137910e-10 5.41347740e-10] [ 2.90224491e-10 -3.94137910e-10 -5.41347740e-10] [ 9.86874209e-10 6.23277039e-10 -9.19877560e-10] [-9.86874209e-10 6.23277039e-10 9.19877560e-10] [ 1.90668883e-10 1.08394555e-09 -2.00632457e-10] [-1.90668883e-10 1.08394555e-09 2.00632457e-10] [-5.76367499e-10 -2.07393194e-10 -4.84780144e-09] [ 5.76367499e-10 -2.07393194e-10 4.84780144e-09] [-1.20941880e-10 -5.58681490e-10 -1.84568133e-09] [ 1.20941880e-10 -5.58681490e-10 1.84568133e-09] [-5.32950820e-11 3.84954171e-10 -1.01451746e-09] [ 5.32950820e-11 3.84954171e-10 1.01451746e-09] [-1.27160293e-09 -1.45156750e-09 -1.96401443e-09] [ 1.27160293e-09 -1.45156750e-09 1.96401443e-09] [-4.32526940e-10 -3.12077189e-10 -1.59576193e-09] [ 4.32526940e-10 -3.12077189e-10 1.59576193e-09] [-3.46089646e-10 1.81232549e-09 -2.27821296e-09] [ 3.46089646e-10 1.81232549e-09 2.27821296e-09] [ 2.53997747e-09 -4.10941358e-10 1.65846056e-09] [-2.53997747e-09 -4.10941358e-10 -1.65846056e-09] [-1.36400658e-09 1.20178366e-09 -1.20060874e-09] [ 1.36400658e-09 1.20178366e-09 1.20060874e-09] [-3.52629906e-10 -1.83972624e-10 -1.68167537e-09] [ 3.52629906e-10 -1.83972624e-10 1.68167537e-09] [ 8.77670540e-10 3.36276805e-13 1.78014121e-09] [-8.77670540e-10 3.36276805e-13 -1.78014121e-09] [ 3.90585512e-10 2.85749151e-11 1.37824663e-09] [-3.90585512e-10 2.85749151e-11 -1.37824663e-09] [-4.27477627e-10 -6.91947689e-11 -1.23340536e-09] [ 4.27477627e-10 -6.91947689e-11 1.23340536e-09] [ 1.39845778e-09 3.39450105e-10 1.00403977e-09] [-1.39845778e-09 3.39450105e-10 -1.00403977e-09] [ 1.16355173e-09 -9.32778658e-10 1.40489594e-11] [-1.16355173e-09 -9.32778658e-10 -1.40489594e-11] [ 8.11006354e-10 -2.51399875e-10 1.59090396e-09] [-8.11006354e-10 -2.51399875e-10 -1.59090396e-09] [-1.23184165e-09 5.28688765e-10 -1.17473423e-10] [ 1.23184165e-09 5.28688765e-10 1.17473423e-10] [ 1.49355504e-09 -3.38634335e-10 -2.78994049e-09] [-1.49355504e-09 -3.38634335e-10 2.78994049e-09] [ 1.75365452e-09 9.67557901e-10 1.66568167e-09] [-1.75365452e-09 9.67557901e-10 -1.66568167e-09] [ 1.16785084e-09 9.32169662e-11 -9.61126451e-10] [-1.16785084e-09 9.32169662e-11 9.61126451e-10] [ 1.53080285e-09 7.68337170e-10 1.25312806e-09] [-1.53080285e-09 7.68337170e-10 -1.25312806e-09] [ 1.39304833e-09 -1.14358748e-09 1.62871505e-09] [-1.39304833e-09 -1.14358748e-09 -1.62871505e-09] [-5.36033981e-10 -1.16830066e-09 -6.80334511e-11] [ 5.36033981e-10 -1.16830066e-09 6.80334511e-11] [-1.32259266e-09 -2.90671549e-10 8.86461333e-11] [ 1.32259266e-09 -2.90671549e-10 -8.86461333e-11] [ 1.01971930e-09 1.39396522e-10 -7.68281336e-10] [-1.01971930e-09 1.39396522e-10 7.68281336e-10]] stress = [-8.62812582e-12 -1.38410456e-12 -2.43125331e-11 -1.83036722e-30 -9.32072596e-12 -1.88705401e-30] energy per atom = -4.688893846779622 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0