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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== 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 15:53:23 -514.098862 10.297938 BFGS: 1 15:53:23 -518.705431 5.288176 BFGS: 2 15:53:24 -517.523730 8.209294 BFGS: 3 15:53:24 -519.449295 4.298743 BFGS: 4 15:53:24 -519.179823 3.491661 BFGS: 5 15:53:24 -519.175648 5.291511 BFGS: 6 15:53:25 -519.493160 3.769847 BFGS: 7 15:53:25 -519.944547 1.783195 BFGS: 8 15:53:26 -519.762567 3.199716 BFGS: 9 15:53:26 -520.087165 1.042100 BFGS: 10 15:53:27 -520.018855 2.267979 BFGS: 11 15:53:27 -520.137764 0.557767 BFGS: 12 15:53:28 -520.129551 1.269339 BFGS: 13 15:53:28 -520.180239 0.462791 BFGS: 14 15:53:28 -520.189304 0.917177 BFGS: 15 15:53:29 -520.222474 0.404172 BFGS: 16 15:53:29 -520.239413 0.577577 BFGS: 17 15:53:30 -520.261197 0.407971 BFGS: 18 15:53:30 -520.282674 0.519200 BFGS: 19 15:53:30 -520.314907 0.549587 BFGS: 20 15:53:30 -520.334805 0.841719 BFGS: 21 15:53:31 -520.356385 0.566062 BFGS: 22 15:53:31 -520.375358 0.475304 BFGS: 23 15:53:32 -520.392880 0.689192 BFGS: 24 15:53:32 -520.402207 0.590165 BFGS: 25 15:53:32 -520.411390 0.366011 BFGS: 26 15:53:34 -520.417444 0.304332 BFGS: 27 15:53:34 -520.423031 0.212618 BFGS: 28 15:53:35 -520.429558 0.248040 BFGS: 29 15:53:35 -520.437757 0.243268 BFGS: 30 15:53:36 -520.442972 0.171922 BFGS: 31 15:53:37 -520.449277 0.214199 BFGS: 32 15:53:37 -520.455297 0.188017 BFGS: 33 15:53:38 -520.459044 0.086764 BFGS: 34 15:53:39 -520.462563 0.112909 BFGS: 35 15:53:39 -520.466087 0.141348 BFGS: 36 15:53:40 -520.468016 0.090873 BFGS: 37 15:53:41 -520.469906 0.059383 BFGS: 38 15:53:41 -520.472268 0.088578 BFGS: 39 15:53:42 -520.474037 0.080007 BFGS: 40 15:53:44 -520.476062 0.049456 BFGS: 41 15:53:44 -520.477817 0.049833 BFGS: 42 15:53:45 -520.479634 0.058994 BFGS: 43 15:53:46 -520.481525 0.063369 BFGS: 44 15:53:47 -520.483657 0.045957 BFGS: 45 15:53:47 -520.485680 0.048297 BFGS: 46 15:53:48 -520.487342 0.049521 BFGS: 47 15:53:48 -520.488806 0.044673 BFGS: 48 15:53:49 -520.490457 0.046291 BFGS: 49 15:53:50 -520.492451 0.059052 BFGS: 50 15:53:51 -520.494544 0.056257 BFGS: 51 15:53:52 -520.496477 0.045790 BFGS: 52 15:53:52 -520.498449 0.052437 BFGS: 53 15:53:53 -520.500966 0.063811 BFGS: 54 15:53:54 -520.503969 0.077060 BFGS: 55 15:53:54 -520.507340 0.068622 BFGS: 56 15:53:55 -520.510292 0.063359 BFGS: 57 15:53:55 -520.513302 0.070902 BFGS: 58 15:53:56 -520.516655 0.070896 BFGS: 59 15:53:57 -520.520325 0.073921 BFGS: 60 15:53:58 -520.523905 0.061495 BFGS: 61 15:53:59 -520.527338 0.063621 BFGS: 62 15:54:00 -520.530790 0.072876 BFGS: 63 15:54:00 -520.533841 0.071470 BFGS: 64 15:54:01 -520.537349 0.084645 BFGS: 65 15:54:01 -520.539680 0.073311 BFGS: 66 15:54:02 -520.543298 0.081261 BFGS: 67 15:54:03 -520.549334 0.093902 BFGS: 68 15:54:03 -520.553676 0.093112 BFGS: 69 15:54:04 -520.558210 0.092853 BFGS: 70 15:54:04 -520.562130 0.079346 BFGS: 71 15:54:05 -520.565806 0.080166 BFGS: 72 15:54:05 -520.569225 0.081566 BFGS: 73 15:54:05 -520.572635 0.078629 BFGS: 74 15:54:06 -520.575972 0.072462 BFGS: 75 15:54:06 -520.579439 0.067674 BFGS: 76 15:54:07 -520.582606 0.069971 BFGS: 77 15:54:07 -520.586305 0.068247 BFGS: 78 15:54:08 -520.588543 0.070594 BFGS: 79 15:54:08 -520.592188 0.068515 BFGS: 80 15:54:08 -520.594609 0.062449 BFGS: 81 15:54:09 -520.598212 0.058033 BFGS: 82 15:54:09 -520.602032 0.061527 BFGS: 83 15:54:10 -520.605756 0.070185 BFGS: 84 15:54:10 -520.609105 0.083408 BFGS: 85 15:54:10 -520.612461 0.085653 BFGS: 86 15:54:11 -520.615695 0.082362 BFGS: 87 15:54:12 -520.619049 0.075908 BFGS: 88 15:54:12 -520.622423 0.082276 BFGS: 89 15:54:13 -520.625855 0.087923 BFGS: 90 15:54:14 -520.629303 0.092491 BFGS: 91 15:54:15 -520.632802 0.096226 BFGS: 92 15:54:16 -520.636316 0.099183 BFGS: 93 15:54:16 -520.639884 0.101471 BFGS: 94 15:54:17 -520.643461 0.103092 BFGS: 95 15:54:17 -520.647108 0.104105 BFGS: 96 15:54:17 -520.650749 0.104505 BFGS: 97 15:54:18 -520.654500 0.104319 BFGS: 98 15:54:19 -520.658192 0.105335 BFGS: 99 15:54:19 -520.662104 0.107612 BFGS: 100 15:54:20 -520.665785 0.106833 BFGS: 101 15:54:21 -520.669998 0.110171 BFGS: 102 15:54:21 -520.673536 0.106383 BFGS: 103 15:54:22 -520.678038 0.111113 BFGS: 104 15:54:22 -520.681654 0.106416 BFGS: 105 15:54:23 -520.685991 0.107643 BFGS: 106 15:54:23 -520.689938 0.104140 BFGS: 107 15:54:23 -520.694265 0.102754 BFGS: 108 15:54:24 -520.698480 0.099280 BFGS: 109 15:54:25 -520.702928 0.096360 BFGS: 110 15:54:25 -520.707371 0.092230 BFGS: 111 15:54:26 -520.711905 0.089800 BFGS: 112 15:54:26 -520.716545 0.089295 BFGS: 113 15:54:27 -520.721296 0.087801 BFGS: 114 15:54:27 -520.726125 0.085214 BFGS: 115 15:54:28 -520.731049 0.081403 BFGS: 116 15:54:28 -520.736038 0.076261 BFGS: 117 15:54:29 -520.741109 0.074551 BFGS: 118 15:54:29 -520.746234 0.076505 BFGS: 119 15:54:29 -520.751457 0.083079 BFGS: 120 15:54:30 -520.756784 0.089424 BFGS: 121 15:54:30 -520.762454 0.095081 BFGS: 122 15:54:31 -520.768894 0.099536 BFGS: 123 15:54:31 -520.774546 0.097265 BFGS: 124 15:54:32 -520.784155 0.096652 BFGS: 125 15:54:33 -520.790651 0.095916 BFGS: 126 15:54:33 -520.796759 0.091131 BFGS: 127 15:54:34 -520.802854 0.087194 BFGS: 128 15:54:35 -520.806065 0.085943 BFGS: 129 15:54:35 -520.809506 0.084599 BFGS: 130 15:54:36 -520.812576 0.083091 BFGS: 131 15:54:37 -520.815883 0.081303 BFGS: 132 15:54:37 -520.818968 0.079228 BFGS: 133 15:54:37 -520.822218 0.076842 BFGS: 134 15:54:38 -520.825301 0.074187 BFGS: 135 15:54:38 -520.828497 0.071245 BFGS: 136 15:54:39 -520.831548 0.068082 BFGS: 137 15:54:39 -520.834678 0.064686 BFGS: 138 15:54:40 -520.837671 0.061876 BFGS: 139 15:54:40 -520.840720 0.061452 BFGS: 140 15:54:40 -520.843629 0.060400 BFGS: 141 15:54:41 -520.846583 0.061272 BFGS: 142 15:54:42 -520.849388 0.062418 BFGS: 143 15:54:42 -520.852236 0.063954 BFGS: 144 15:54:43 -520.854925 0.065075 BFGS: 145 15:54:43 -520.857668 0.066801 BFGS: 146 15:54:44 -520.860242 0.067623 BFGS: 147 15:54:44 -520.862899 0.069322 BFGS: 148 15:54:45 -520.865382 0.069529 BFGS: 149 15:54:46 -520.867997 0.070943 BFGS: 150 15:54:46 -520.870444 0.070191 BFGS: 151 15:54:47 -520.873098 0.070967 BFGS: 152 15:54:47 -520.875609 0.068907 BFGS: 153 15:54:48 -520.878428 0.068507 BFGS: 154 15:54:49 -520.881158 0.065457 BFGS: 155 15:54:50 -520.884335 0.066325 BFGS: 156 15:54:50 -520.887496 0.070838 BFGS: 157 15:54:50 -520.891197 0.075735 BFGS: 158 15:54:51 -520.895084 0.079739 BFGS: 159 15:54:52 -520.899638 0.082909 BFGS: 160 15:54:52 -520.904514 0.084567 BFGS: 161 15:54:52 -520.910227 0.084165 BFGS: 162 15:54:53 -520.916368 0.080789 BFGS: 163 15:54:53 -520.923553 0.072886 BFGS: 164 15:54:54 -520.930315 0.066073 BFGS: 165 15:54:54 -520.935568 0.062958 BFGS: 166 15:54:55 -520.941664 0.058993 BFGS: 167 15:54:55 -520.945157 0.059467 BFGS: 168 15:54:56 -520.947451 0.061241 BFGS: 169 15:54:56 -520.949564 0.059310 BFGS: 170 15:54:57 -520.951516 0.056819 BFGS: 171 15:54:57 -520.953478 0.053867 BFGS: 172 15:54:58 -520.955449 0.050663 BFGS: 173 15:54:59 -520.957459 0.047240 BFGS: 174 15:54:59 -520.959509 0.045506 BFGS: 175 15:54:59 -520.961604 0.046097 BFGS: 176 15:55:00 -520.963747 0.046419 BFGS: 177 15:55:00 -520.965940 0.046486 BFGS: 178 15:55:01 -520.968187 0.047626 BFGS: 179 15:55:01 -520.970498 0.050985 BFGS: 180 15:55:02 -520.972673 0.054042 BFGS: 181 15:55:03 -520.975053 0.057288 BFGS: 182 15:55:03 -520.977511 0.060405 BFGS: 183 15:55:04 -520.980089 0.063401 BFGS: 184 15:55:04 -520.982791 0.066146 BFGS: 185 15:55:05 -520.985645 0.068544 BFGS: 186 15:55:05 -520.988682 0.070434 BFGS: 187 15:55:06 -520.991953 0.071591 BFGS: 188 15:55:06 -520.995537 0.071644 BFGS: 189 15:55:06 -520.999523 0.069880 BFGS: 190 15:55:07 -521.004378 0.070601 BFGS: 191 15:55:07 -521.009252 0.063843 BFGS: 192 15:55:07 -521.014178 0.057913 BFGS: 193 15:55:08 -521.019174 0.063369 BFGS: 194 15:55:08 -521.022952 0.075526 BFGS: 195 15:55:09 -521.027285 0.077080 BFGS: 196 15:55:10 -521.031903 0.063295 BFGS: 197 15:55:11 -521.034622 0.062513 BFGS: 198 15:55:11 -521.037090 0.059928 BFGS: 199 15:55:12 -521.039434 0.057090 BFGS: 200 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1876 16:07:26 -521.175194 0.000005 BFGS: 1877 16:07:26 -521.175194 0.000006 BFGS: 1878 16:07:27 -521.175194 0.000003 BFGS: 1879 16:07:27 -521.175194 0.000004 BFGS: 1880 16:07:27 -521.175194 0.000004 BFGS: 1881 16:07:28 -521.175194 0.000006 BFGS: 1882 16:07:28 -521.175194 0.000005 BFGS: 1883 16:07:29 -521.175194 0.000003 BFGS: 1884 16:07:29 -521.175194 0.000006 BFGS: 1885 16:07:29 -521.175194 0.000006 BFGS: 1886 16:07:30 -521.175194 0.000003 BFGS: 1887 16:07:30 -521.175194 0.000003 BFGS: 1888 16:07:30 -521.175194 0.000003 BFGS: 1889 16:07:31 -521.175194 0.000005 BFGS: 1890 16:07:31 -521.175194 0.000006 BFGS: 1891 16:07:31 -521.175194 0.000004 BFGS: 1892 16:07:32 -521.175194 0.000004 BFGS: 1893 16:07:32 -521.175194 0.000004 BFGS: 1894 16:07:33 -521.175194 0.000005 BFGS: 1895 16:07:33 -521.175194 0.000005 BFGS: 1896 16:07:34 -521.175194 0.000003 BFGS: 1897 16:07:34 -521.175194 0.000006 BFGS: 1898 16:07:35 -521.175194 0.000005 BFGS: 1899 16:07:35 -521.175194 0.000003 BFGS: 1900 16:07:36 -521.175194 0.000006 BFGS: 1901 16:07:37 -521.175194 0.000003 BFGS: 1902 16:07:37 -521.175194 0.000003 BFGS: 1903 16:07:38 -521.175194 0.000003 BFGS: 1904 16:07:39 -521.175194 0.000004 BFGS: 1905 16:07:39 -521.175194 0.000004 BFGS: 1906 16:07:40 -521.175194 0.000003 BFGS: 1907 16:07:41 -521.175194 0.000004 BFGS: 1908 16:07:41 -521.175194 0.000003 BFGS: 1909 16:07:42 -521.175194 0.000003 BFGS: 1910 16:07:43 -521.175194 0.000003 BFGS: 1911 16:07:43 -521.175194 0.000005 BFGS: 1912 16:07:44 -521.175194 0.000003 BFGS: 1913 16:07:44 -521.175194 0.000003 BFGS: 1914 16:07:45 -521.175194 0.000003 BFGS: 1915 16:07:45 -521.175194 0.000004 BFGS: 1916 16:07:45 -521.175194 0.000006 BFGS: 1917 16:07:46 -521.175194 0.000005 BFGS: 1918 16:07:46 -521.175194 0.000004 BFGS: 1919 16:07:47 -521.175194 0.000003 BFGS: 1920 16:07:47 -521.175194 0.000006 BFGS: 1921 16:07:47 -521.175194 0.000003 BFGS: 1922 16:07:48 -521.175194 0.000005 BFGS: 1923 16:07:48 -521.175194 0.000003 BFGS: 1924 16:07:49 -521.175194 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-521.175194 0.000004 BFGS: 1974 16:08:09 -521.175194 0.000003 BFGS: 1975 16:08:09 -521.175194 0.000004 BFGS: 1976 16:08:10 -521.175194 0.000006 BFGS: 1977 16:08:10 -521.175194 0.000006 BFGS: 1978 16:08:10 -521.175194 0.000004 BFGS: 1979 16:08:11 -521.175194 0.000004 BFGS: 1980 16:08:11 -521.175194 0.000003 BFGS: 1981 16:08:12 -521.175194 0.000005 BFGS: 1982 16:08:12 -521.175194 0.000005 BFGS: 1983 16:08:13 -521.175194 0.000003 BFGS: 1984 16:08:13 -521.175194 0.000004 BFGS: 1985 16:08:13 -521.175194 0.000005 BFGS: 1986 16:08:14 -521.175194 0.000004 BFGS: 1987 16:08:14 -521.175194 0.000006 BFGS: 1988 16:08:14 -521.175194 0.000005 BFGS: 1989 16:08:15 -521.175194 0.000003 BFGS: 1990 16:08:15 -521.175194 0.000005 BFGS: 1991 16:08:15 -521.175194 0.000004 BFGS: 1992 16:08:16 -521.175194 0.000003 BFGS: 1993 16:08:16 -521.175194 0.000003 BFGS: 1994 16:08:16 -521.175194 0.000004 BFGS: 1995 16:08:17 -521.175194 0.000004 BFGS: 1996 16:08:17 -521.175194 0.000003 BFGS: 1997 16:08:18 -521.175194 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-521.175194 0.000003 BFGS: 9785 16:46:24 -521.175194 0.000006 BFGS: 9786 16:46:24 -521.175194 0.000006 BFGS: 9787 16:46:24 -521.175194 0.000005 BFGS: 9788 16:46:24 -521.175194 0.000005 BFGS: 9789 16:46:25 -521.175194 0.000003 BFGS: 9790 16:46:25 -521.175194 0.000003 BFGS: 9791 16:46:25 -521.175194 0.000004 BFGS: 9792 16:46:25 -521.175194 0.000006 BFGS: 9793 16:46:26 -521.175194 0.000005 BFGS: 9794 16:46:26 -521.175194 0.000004 BFGS: 9795 16:46:26 -521.175194 0.000006 BFGS: 9796 16:46:26 -521.175194 0.000004 BFGS: 9797 16:46:26 -521.175194 0.000003 BFGS: 9798 16:46:27 -521.175194 0.000003 BFGS: 9799 16:46:27 -521.175194 0.000005 BFGS: 9800 16:46:27 -521.175194 0.000005 BFGS: 9801 16:46:27 -521.175194 0.000005 BFGS: 9802 16:46:27 -521.175194 0.000006 BFGS: 9803 16:46:28 -521.175194 0.000005 BFGS: 9804 16:46:28 -521.175194 0.000004 BFGS: 9805 16:46:28 -521.175194 0.000005 BFGS: 9806 16:46:28 -521.175194 0.000006 BFGS: 9807 16:46:29 -521.175194 0.000004 BFGS: 9808 16:46:29 -521.175194 0.000003 BFGS: 9809 16:46:29 -521.175194 0.000003 BFGS: 9810 16:46:29 -521.175194 0.000006 BFGS: 9811 16:46:30 -521.175194 0.000004 BFGS: 9812 16:46:30 -521.175194 0.000004 BFGS: 9813 16:46:30 -521.175194 0.000004 BFGS: 9814 16:46:30 -521.175194 0.000006 BFGS: 9815 16:46:31 -521.175194 0.000005 BFGS: 9816 16:46:31 -521.175194 0.000005 BFGS: 9817 16:46:31 -521.175194 0.000006 BFGS: 9818 16:46:31 -521.175194 0.000006 BFGS: 9819 16:46:32 -521.175194 0.000003 BFGS: 9820 16:46:32 -521.175194 0.000005 BFGS: 9821 16:46:32 -521.175194 0.000005 BFGS: 9822 16:46:33 -521.175194 0.000006 BFGS: 9823 16:46:33 -521.175194 0.000006 BFGS: 9824 16:46:33 -521.175194 0.000006 BFGS: 9825 16:46:33 -521.175194 0.000004 BFGS: 9826 16:46:33 -521.175194 0.000006 BFGS: 9827 16:46:34 -521.175194 0.000004 BFGS: 9828 16:46:34 -521.175194 0.000005 BFGS: 9829 16:46:34 -521.175194 0.000004 BFGS: 9830 16:46:34 -521.175194 0.000005 BFGS: 9831 16:46:35 -521.175194 0.000005 BFGS: 9832 16:46:35 -521.175194 0.000004 BFGS: 9833 16:46:35 -521.175194 0.000004 BFGS: 9834 16:46:35 -521.175194 0.000004 BFGS: 9835 16:46:35 -521.175194 0.000003 BFGS: 9836 16:46:35 -521.175194 0.000004 BFGS: 9837 16:46:36 -521.175194 0.000003 BFGS: 9838 16:46:36 -521.175194 0.000005 BFGS: 9839 16:46:36 -521.175194 0.000005 BFGS: 9840 16:46:36 -521.175194 0.000004 BFGS: 9841 16:46:36 -521.175194 0.000003 BFGS: 9842 16:46:37 -521.175194 0.000004 BFGS: 9843 16:46:37 -521.175194 0.000004 BFGS: 9844 16:46:37 -521.175194 0.000005 BFGS: 9845 16:46:37 -521.175194 0.000006 BFGS: 9846 16:46:38 -521.175194 0.000004 BFGS: 9847 16:46:38 -521.175194 0.000004 BFGS: 9848 16:46:38 -521.175194 0.000006 BFGS: 9849 16:46:38 -521.175194 0.000004 BFGS: 9850 16:46:39 -521.175194 0.000003 BFGS: 9851 16:46:39 -521.175194 0.000004 BFGS: 9852 16:46:39 -521.175194 0.000005 BFGS: 9853 16:46:39 -521.175194 0.000004 BFGS: 9854 16:46:40 -521.175194 0.000003 BFGS: 9855 16:46:40 -521.175194 0.000004 BFGS: 9856 16:46:40 -521.175194 0.000005 BFGS: 9857 16:46:41 -521.175194 0.000003 BFGS: 9858 16:46:41 -521.175194 0.000004 BFGS: 9859 16:46:41 -521.175194 0.000004 BFGS: 9860 16:46:41 -521.175194 0.000005 BFGS: 9861 16:46:42 -521.175194 0.000003 BFGS: 9862 16:46:42 -521.175194 0.000005 BFGS: 9863 16:46:42 -521.175194 0.000004 BFGS: 9864 16:46:42 -521.175194 0.000004 BFGS: 9865 16:46:42 -521.175194 0.000006 BFGS: 9866 16:46:42 -521.175194 0.000005 BFGS: 9867 16:46:43 -521.175194 0.000006 BFGS: 9868 16:46:43 -521.175194 0.000003 BFGS: 9869 16:46:43 -521.175194 0.000005 BFGS: 9870 16:46:43 -521.175194 0.000004 BFGS: 9871 16:46:44 -521.175194 0.000004 BFGS: 9872 16:46:44 -521.175194 0.000004 BFGS: 9873 16:46:44 -521.175194 0.000004 BFGS: 9874 16:46:44 -521.175194 0.000004 BFGS: 9875 16:46:45 -521.175194 0.000006 BFGS: 9876 16:46:45 -521.175194 0.000005 BFGS: 9877 16:46:45 -521.175194 0.000003 BFGS: 9878 16:46:45 -521.175194 0.000006 BFGS: 9879 16:46:45 -521.175194 0.000003 BFGS: 9880 16:46:46 -521.175194 0.000006 BFGS: 9881 16:46:46 -521.175194 0.000003 BFGS: 9882 16:46:46 -521.175194 0.000004 BFGS: 9883 16:46:46 -521.175194 0.000005 BFGS: 9884 16:46:47 -521.175194 0.000005 BFGS: 9885 16:46:47 -521.175194 0.000003 BFGS: 9886 16:46:47 -521.175194 0.000005 BFGS: 9887 16:46:47 -521.175194 0.000005 BFGS: 9888 16:46:47 -521.175194 0.000005 BFGS: 9889 16:46:47 -521.175194 0.000006 BFGS: 9890 16:46:48 -521.175194 0.000004 BFGS: 9891 16:46:48 -521.175194 0.000005 BFGS: 9892 16:46:48 -521.175194 0.000005 BFGS: 9893 16:46:48 -521.175194 0.000004 BFGS: 9894 16:46:48 -521.175194 0.000004 BFGS: 9895 16:46:48 -521.175194 0.000005 BFGS: 9896 16:46:49 -521.175194 0.000004 BFGS: 9897 16:46:49 -521.175194 0.000004 BFGS: 9898 16:46:49 -521.175194 0.000005 BFGS: 9899 16:46:49 -521.175194 0.000003 BFGS: 9900 16:46:50 -521.175194 0.000003 BFGS: 9901 16:46:50 -521.175194 0.000005 BFGS: 9902 16:46:50 -521.175194 0.000003 BFGS: 9903 16:46:50 -521.175194 0.000003 BFGS: 9904 16:46:51 -521.175194 0.000003 BFGS: 9905 16:46:51 -521.175194 0.000003 BFGS: 9906 16:46:51 -521.175194 0.000003 BFGS: 9907 16:46:51 -521.175194 0.000003 BFGS: 9908 16:46:52 -521.175194 0.000004 BFGS: 9909 16:46:52 -521.175194 0.000004 BFGS: 9910 16:46:52 -521.175194 0.000004 BFGS: 9911 16:46:52 -521.175194 0.000003 BFGS: 9912 16:46:52 -521.175194 0.000006 BFGS: 9913 16:46:53 -521.175194 0.000006 BFGS: 9914 16:46:53 -521.175194 0.000004 BFGS: 9915 16:46:53 -521.175194 0.000005 BFGS: 9916 16:46:54 -521.175194 0.000006 BFGS: 9917 16:46:54 -521.175194 0.000003 BFGS: 9918 16:46:54 -521.175194 0.000003 BFGS: 9919 16:46:54 -521.175194 0.000006 BFGS: 9920 16:46:55 -521.175194 0.000005 BFGS: 9921 16:46:55 -521.175194 0.000006 BFGS: 9922 16:46:55 -521.175194 0.000005 BFGS: 9923 16:46:56 -521.175194 0.000004 BFGS: 9924 16:46:56 -521.175194 0.000003 BFGS: 9925 16:46:56 -521.175194 0.000003 BFGS: 9926 16:46:56 -521.175194 0.000003 BFGS: 9927 16:46:57 -521.175194 0.000004 BFGS: 9928 16:46:57 -521.175194 0.000005 BFGS: 9929 16:46:57 -521.175194 0.000005 BFGS: 9930 16:46:58 -521.175194 0.000006 BFGS: 9931 16:46:58 -521.175194 0.000003 BFGS: 9932 16:46:58 -521.175194 0.000005 BFGS: 9933 16:46:58 -521.175194 0.000005 BFGS: 9934 16:46:59 -521.175194 0.000005 BFGS: 9935 16:46:59 -521.175194 0.000003 BFGS: 9936 16:46:59 -521.175194 0.000004 BFGS: 9937 16:47:00 -521.175194 0.000004 BFGS: 9938 16:47:00 -521.175194 0.000003 BFGS: 9939 16:47:00 -521.175194 0.000005 BFGS: 9940 16:47:00 -521.175194 0.000005 BFGS: 9941 16:47:01 -521.175194 0.000003 BFGS: 9942 16:47:01 -521.175194 0.000003 BFGS: 9943 16:47:01 -521.175194 0.000006 BFGS: 9944 16:47:01 -521.175194 0.000005 BFGS: 9945 16:47:01 -521.175194 0.000005 BFGS: 9946 16:47:01 -521.175194 0.000004 BFGS: 9947 16:47:02 -521.175194 0.000005 BFGS: 9948 16:47:02 -521.175194 0.000006 BFGS: 9949 16:47:02 -521.175194 0.000005 BFGS: 9950 16:47:02 -521.175194 0.000003 BFGS: 9951 16:47:02 -521.175194 0.000004 BFGS: 9952 16:47:02 -521.175194 0.000005 BFGS: 9953 16:47:03 -521.175194 0.000003 BFGS: 9954 16:47:03 -521.175194 0.000003 BFGS: 9955 16:47:03 -521.175194 0.000006 BFGS: 9956 16:47:03 -521.175194 0.000004 BFGS: 9957 16:47:04 -521.175194 0.000003 BFGS: 9958 16:47:04 -521.175194 0.000005 BFGS: 9959 16:47:04 -521.175194 0.000005 BFGS: 9960 16:47:04 -521.175194 0.000005 BFGS: 9961 16:47:05 -521.175194 0.000004 BFGS: 9962 16:47:05 -521.175194 0.000003 BFGS: 9963 16:47:05 -521.175194 0.000003 BFGS: 9964 16:47:05 -521.175194 0.000004 BFGS: 9965 16:47:05 -521.175194 0.000004 BFGS: 9966 16:47:06 -521.175194 0.000006 BFGS: 9967 16:47:06 -521.175194 0.000005 BFGS: 9968 16:47:06 -521.175194 0.000005 BFGS: 9969 16:47:06 -521.175194 0.000004 BFGS: 9970 16:47:06 -521.175194 0.000005 BFGS: 9971 16:47:07 -521.175194 0.000006 BFGS: 9972 16:47:07 -521.175194 0.000005 BFGS: 9973 16:47:07 -521.175194 0.000006 BFGS: 9974 16:47:07 -521.175194 0.000004 BFGS: 9975 16:47:07 -521.175194 0.000006 BFGS: 9976 16:47:08 -521.175194 0.000005 BFGS: 9977 16:47:08 -521.175194 0.000005 BFGS: 9978 16:47:08 -521.175194 0.000003 BFGS: 9979 16:47:08 -521.175194 0.000003 BFGS: 9980 16:47:08 -521.175194 0.000005 BFGS: 9981 16:47:08 -521.175194 0.000004 BFGS: 9982 16:47:09 -521.175194 0.000003 BFGS: 9983 16:47:09 -521.175194 0.000005 BFGS: 9984 16:47:09 -521.175194 0.000005 BFGS: 9985 16:47:09 -521.175194 0.000006 BFGS: 9986 16:47:09 -521.175194 0.000003 BFGS: 9987 16:47:09 -521.175194 0.000006 BFGS: 9988 16:47:09 -521.175194 0.000003 BFGS: 9989 16:47:10 -521.175194 0.000005 BFGS: 9990 16:47:10 -521.175194 0.000005 BFGS: 9991 16:47:10 -521.175194 0.000003 BFGS: 9992 16:47:10 -521.175194 0.000005 BFGS: 9993 16:47:10 -521.175194 0.000005 BFGS: 9994 16:47:10 -521.175194 0.000004 BFGS: 9995 16:47:11 -521.175194 0.000004 BFGS: 9996 16:47:11 -521.175194 0.000004 BFGS: 9997 16:47:11 -521.175194 0.000005 BFGS: 9998 16:47:11 -521.175194 0.000004 BFGS: 9999 16:47:11 -521.175194 0.000005 BFGS: 10000 16:47:11 -521.175194 0.000005 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.521128171440984e-06 eV/Angstrom Maximum stress component: 1.29934809724939e-08 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 = [[0.75946436 0.6640889 0.21151817] [0.24053564 0.1640889 0.78848183] [0.62360541 0.58532342 0.2194047 ] [0.37639459 0.08532342 0.7805953 ] [0.66184917 0.26441725 0.11708257] [0.33815083 0.76441725 0.88291743] [0.95911653 0.33328315 0.30528366] [0.04088347 0.83328315 0.69471634] [0.02657172 0.00179765 0.09514619] [0.97342828 0.50179765 0.90485381] [0.15802588 0.72320215 0.21033743] [0.84197412 0.22320215 0.78966257] [0.14901796 0.94580961 0.21806784] [0.85098204 0.44580961 0.78193216] [0.39213551 0.99947792 0.3285598 ] [0.60786449 0.49947792 0.6714402 ] [0.27652693 0.03163964 0.19350979] [0.72347307 0.53163964 0.80649021] [0.26229857 0.25322176 0.17633718] [0.73770143 0.75322176 0.82366282] [0.63734748 0.36588392 0.24719617] [0.36265252 0.86588392 0.75280383] [0.38877699 0.32547758 0.14125675] [0.61122301 0.82547758 0.85874325] [0.85835939 0.64361794 0.35950694] [0.14164061 0.14361794 0.64049306] [0.88085563 0.42865243 0.39896834] [0.11914437 0.92865243 0.60103166] [0.74492296 0.33300651 0.38701379] [0.25507704 0.83300651 0.61298621] [0.76473531 0.11298092 0.4099254 ] [0.23526469 0.61298092 0.5900746 ] [0.63464969 0.03462242 0.4338938 ] [0.36535031 0.53462242 0.5661062 ] [0.5209472 0.07120775 0.2980403 ] [0.4790528 0.57120775 0.7019597 ] [0.50781689 0.29125746 0.27293801] [0.49218311 0.79125746 0.72706199] [0.82476897 0.79086425 0.90550686] [0.17523103 0.29086425 0.09449314] [0.70278158 0.46755519 0.8954244 ] [0.29721842 0.96755519 0.1045756 ] [0.40093947 0.8507413 0.35761798] [0.59906053 0.3507413 0.64238202] [0.37470405 0.07516765 0.41554397] [0.62529595 0.57516765 0.58445603] [0.86316988 0.4919172 0.68400148] [0.13683012 0.9919172 0.31599852] [0.00841499 0.15426985 0.09107977] [0.99158501 0.65426985 0.90892023] [0.93729815 0.93289033 0.10435482] [0.06270185 0.43289033 0.89564518] [0.03972198 0.96070121 0.99564537] [0.96027802 0.46070121 0.00435463] [0.06532933 0.65571198 0.20941452] [0.93467067 0.15571198 0.79058548] [0.18216158 0.67752367 0.11692025] [0.81783842 0.17752367 0.88307975] [0.9221692 0.37630579 0.19765151] [0.0778308 0.87630579 0.80234849] [0.95471434 0.1787017 0.30887556] [0.04528566 0.6787017 0.69112444] [0.06275803 0.37228954 0.33858405] [0.93724197 0.87228954 0.66141595] [0.75985902 0.29103809 0.10774695] [0.24014098 0.79103809 0.89225305] [0.59274792 0.31401387 0.02156326] [0.40725208 0.81401387 0.97843674] [0.65075444 0.11080702 0.12069469] [0.34924556 0.61080702 0.87930531] [0.23305083 0.6652063 0.29804635] [0.76694917 0.1652063 0.70195365] [0.84848726 0.08318148 0.49793233] [0.15151274 0.58318148 0.50206767] [0.59193825 0.65639695 0.30007807] [0.40806175 0.15639695 0.69992193] [0.4518428 0.11424286 0.87608605] [0.5481572 0.61424286 0.12391395] [0.24936062 0.31169319 0.82113527] [0.75063938 0.81169319 0.17886473] [0.79373275 0.58960536 0.13409765] [0.20626725 0.08960536 0.86590235] [0.17865997 0.21758983 0.56462141] [0.82134003 0.71758983 0.43537859] [0.04914057 0.21174127 0.63729325] [0.95085943 0.71174127 0.36270675] [0.05996743 0.9166355 0.49485062] [0.94003257 0.4166355 0.50514938] [0.70905668 0.39205123 0.46831368] [0.29094332 0.89205123 0.53168632] [0.25098661 0.31957551 0.26955845] [0.74901339 0.81957551 0.73044155] [0.2142845 0.54493367 0.67792086] [0.7857155 0.04493367 0.32207914] [0.38672998 0.6035099 0.47866948] [0.61327002 0.1035099 0.52133052] [0.35667482 0.38442097 0.5406842 ] [0.64332518 0.88442097 0.4593158 ] [0.46230516 0.49756858 0.78946181] [0.53769484 0.99756858 0.21053819] [0.49035894 0.36158221 0.36142836] [0.50964106 0.86158221 0.63857164] [0.59722431 0.75172732 0.94794011] [0.40277569 0.25172732 0.05205989] [0.37938035 0.47487083 0.11360068] [0.62061965 0.97487083 0.88639932]] cellpar = Cell([[10.644182679763404, 1.059846569645939e-18, -0.05720121615369248], [7.541659972462192e-19, 7.0585178050106565, 2.420648863797393e-18], [-2.7907864786626826, 3.1190359766828804e-18, 9.711555402665779]]) forces = [[ 7.73556151e-07 1.83351028e-07 -3.13093379e-08] [-7.73556151e-07 1.83351028e-07 3.13093379e-08] [ 3.16745163e-06 8.38434739e-08 -2.35867674e-06] [-3.16745163e-06 8.38434739e-08 2.35867674e-06] [ 3.43289116e-06 3.60906803e-07 -1.76099394e-06] [-3.43289116e-06 3.60906803e-07 1.76099394e-06] [-5.69304077e-07 1.38652972e-06 -4.15702101e-06] [ 5.69304077e-07 1.38652972e-06 4.15702101e-06] [-8.65818730e-07 4.59896477e-07 -2.39737118e-06] [ 8.65818730e-07 4.59896477e-07 2.39737118e-06] [-3.82601758e-06 -1.20668220e-07 -4.52112817e-06] [ 3.82601758e-06 -1.20668220e-07 4.52112817e-06] [-4.47023758e-07 4.42722772e-07 8.12977928e-07] [ 4.47023758e-07 4.42722772e-07 -8.12977928e-07] [-1.91798598e-06 9.24517143e-09 -2.07973664e-06] [ 1.91798598e-06 9.24517143e-09 2.07973664e-06] [ 4.04632708e-07 -4.41359528e-07 -1.56714228e-06] [-4.04632708e-07 -4.41359528e-07 1.56714228e-06] [-2.43719572e-06 -2.14812754e-07 -1.55398442e-06] [ 2.43719572e-06 -2.14812754e-07 1.55398442e-06] [-6.44414713e-07 -2.72248579e-07 6.52211966e-07] [ 6.44414713e-07 -2.72248579e-07 -6.52211966e-07] [-1.82170749e-07 -4.54456106e-07 -2.16886730e-06] [ 1.82170749e-07 -4.54456106e-07 2.16886730e-06] [ 7.39088853e-07 -5.15589523e-07 -1.59341760e-06] [-7.39088853e-07 -5.15589523e-07 1.59341760e-06] [-9.94988067e-09 -2.69673980e-07 -6.41133744e-07] [ 9.94988067e-09 -2.69673980e-07 6.41133744e-07] [ 1.77817581e-06 -4.28349883e-07 -1.98525586e-07] [-1.77817581e-06 -4.28349883e-07 1.98525586e-07] [ 1.74498877e-06 -1.01836176e-07 -8.10292442e-07] [-1.74498877e-06 -1.01836176e-07 8.10292442e-07] [ 2.06636729e-06 -7.27810120e-07 -9.86721616e-07] [-2.06636729e-06 -7.27810120e-07 9.86721616e-07] [-1.29225411e-07 1.28381569e-08 -1.46254066e-06] [ 1.29225411e-07 1.28381569e-08 1.46254066e-06] [ 2.08076214e-07 3.59959784e-07 -2.04731962e-06] [-2.08076214e-07 3.59959784e-07 2.04731962e-06] [-1.08058959e-06 -5.07989765e-07 -9.63417301e-07] [ 1.08058959e-06 -5.07989765e-07 9.63417301e-07] [-7.58885935e-07 6.10116102e-07 4.18402096e-08] [ 7.58885935e-07 6.10116102e-07 -4.18402096e-08] [ 2.12671417e-07 -4.25323023e-07 1.68267075e-06] [-2.12671417e-07 -4.25323023e-07 -1.68267075e-06] [ 1.62694296e-07 -2.50397251e-07 1.57261079e-06] [-1.62694296e-07 -2.50397251e-07 -1.57261079e-06] [-1.97965381e-07 -8.32313816e-08 1.59270696e-07] [ 1.97965381e-07 -8.32313816e-08 -1.59270696e-07] [ 3.06739167e-07 -7.97485228e-07 2.74409389e-07] [-3.06739167e-07 -7.97485228e-07 -2.74409389e-07] [ 3.15143149e-07 -9.31160930e-08 7.42440506e-07] [-3.15143149e-07 -9.31160930e-08 -7.42440506e-07] [-3.93498639e-07 5.20234369e-07 5.91120689e-07] [ 3.93498639e-07 5.20234369e-07 -5.91120689e-07] [ 7.58089527e-07 -2.77718409e-07 1.65728722e-06] [-7.58089527e-07 -2.77718409e-07 -1.65728722e-06] [ 1.43292625e-06 2.99478485e-08 1.03192457e-06] [-1.43292625e-06 2.99478485e-08 -1.03192457e-06] [-2.11583570e-07 -8.45204590e-07 2.32689581e-06] [ 2.11583570e-07 -8.45204590e-07 -2.32689581e-06] [-1.47517079e-07 4.22612785e-07 1.19676117e-06] [ 1.47517079e-07 4.22612785e-07 -1.19676117e-06] [ 1.09078465e-06 -2.92507174e-07 1.30617652e-06] [-1.09078465e-06 -2.92507174e-07 -1.30617652e-06] [-1.94800441e-06 -2.07634252e-07 7.92374734e-07] [ 1.94800441e-06 -2.07634252e-07 -7.92374734e-07] [-9.75790095e-07 4.37613347e-07 -1.14698062e-07] [ 9.75790095e-07 4.37613347e-07 1.14698062e-07] [-1.04557773e-06 2.01607260e-07 1.21011408e-06] [ 1.04557773e-06 2.01607260e-07 -1.21011408e-06] [ 1.28824342e-06 -3.55906830e-07 1.87986884e-06] [-1.28824342e-06 -3.55906830e-07 -1.87986884e-06] [-1.05612748e-06 2.56405701e-07 -3.01362199e-07] [ 1.05612748e-06 2.56405701e-07 3.01362199e-07] [-1.02119589e-06 5.27649731e-07 1.21080920e-06] [ 1.02119589e-06 5.27649731e-07 -1.21080920e-06] [ 2.35461248e-07 -2.21594539e-08 -8.25785407e-07] [-2.35461248e-07 -2.21594539e-08 8.25785407e-07] [ 9.06745370e-07 -2.49691822e-07 -4.66160887e-07] [-9.06745370e-07 -2.49691822e-07 4.66160887e-07] [-8.71186642e-07 -3.25673618e-07 9.63673586e-07] [ 8.71186642e-07 -3.25673618e-07 -9.63673586e-07] [ 1.02836963e-06 -1.81270002e-07 3.26538676e-07] [-1.02836963e-06 -1.81270002e-07 -3.26538676e-07] [-1.41868479e-07 -1.38243480e-07 -4.22324264e-07] [ 1.41868479e-07 -1.38243480e-07 4.22324264e-07] [ 1.86996274e-07 -2.25132481e-08 4.95970755e-07] [-1.86996274e-07 -2.25132481e-08 -4.95970755e-07] [-1.02661741e-06 2.67995003e-07 -8.52595863e-08] [ 1.02661741e-06 2.67995003e-07 8.52595863e-08] [ 1.13576681e-06 5.43694325e-07 1.03995426e-06] [-1.13576681e-06 5.43694325e-07 -1.03995426e-06] [ 1.55475094e-06 7.20944637e-07 -1.32297194e-06] [-1.55475094e-06 7.20944637e-07 1.32297194e-06] [ 1.05750473e-06 6.61920135e-08 -6.66413246e-07] [-1.05750473e-06 6.61920135e-08 6.66413246e-07] [ 7.61221548e-07 -5.67846692e-08 -7.38867769e-07] [-7.61221548e-07 -5.67846692e-08 7.38867769e-07] [ 2.40783088e-08 8.20033688e-08 -4.71140280e-07] [-2.40783088e-08 8.20033688e-08 4.71140280e-07] [ 1.54096183e-07 6.10421714e-07 1.64048608e-06] [-1.54096183e-07 6.10421714e-07 -1.64048608e-06] [-2.80642864e-07 5.05959564e-07 -5.12366882e-07] [ 2.80642864e-07 5.05959564e-07 5.12366882e-07] [ 6.30810687e-07 -4.23036007e-07 9.07040086e-07] [-6.30810687e-07 -4.23036007e-07 -9.07040086e-07]] stress = [ 1.04223407e-08 8.04463430e-09 1.29934810e-08 -7.56886712e-28 9.13047641e-09 -6.31605954e-28] energy per atom = -4.877945518804717 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0