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_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_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 12:44:24 -462.998332 2.270415 BFGS: 1 12:44:25 -463.382630 1.075082 BFGS: 2 12:44:25 -463.468369 0.200552 BFGS: 3 12:44:25 -463.480221 0.184623 BFGS: 4 12:44:26 -463.512366 0.175397 BFGS: 5 12:44:27 -463.527342 0.144642 BFGS: 6 12:44:27 -463.545196 0.143422 BFGS: 7 12:44:28 -463.560897 0.131380 BFGS: 8 12:44:29 -463.579705 0.163288 BFGS: 9 12:44:30 -463.596619 0.160726 BFGS: 10 12:44:30 -463.611751 0.144689 BFGS: 11 12:44:31 -463.624727 0.136010 BFGS: 12 12:44:32 -463.635683 0.119560 BFGS: 13 12:44:32 -463.643099 0.087503 BFGS: 14 12:44:33 -463.647548 0.075364 BFGS: 15 12:44:34 -463.651291 0.094936 BFGS: 16 12:44:35 -463.656014 0.104216 BFGS: 17 12:44:36 -463.661370 0.105219 BFGS: 18 12:44:36 -463.666137 0.101098 BFGS: 19 12:44:37 -463.669729 0.088048 BFGS: 20 12:44:38 -463.672688 0.059496 BFGS: 21 12:44:38 -463.675456 0.062894 BFGS: 22 12:44:39 -463.677908 0.062276 BFGS: 23 12:44:39 -463.680044 0.048249 BFGS: 24 12:44:40 -463.682181 0.044813 BFGS: 25 12:44:41 -463.684517 0.058650 BFGS: 26 12:44:41 -463.686869 0.062625 BFGS: 27 12:44:42 -463.688986 0.051192 BFGS: 28 12:44:42 -463.690932 0.049181 BFGS: 29 12:44:43 -463.692972 0.054096 BFGS: 30 12:44:44 -463.695211 0.063729 BFGS: 31 12:44:44 -463.697471 0.063405 BFGS: 32 12:44:45 -463.699520 0.046390 BFGS: 33 12:44:46 -463.701275 0.039469 BFGS: 34 12:44:46 -463.702753 0.040090 BFGS: 35 12:44:47 -463.704019 0.049598 BFGS: 36 12:44:48 -463.705224 0.039240 BFGS: 37 12:44:48 -463.706511 0.039864 BFGS: 38 12:44:49 -463.707900 0.041081 BFGS: 39 12:44:49 -463.709295 0.049402 BFGS: 40 12:44:50 -463.710621 0.048444 BFGS: 41 12:44:50 -463.711908 0.051718 BFGS: 42 12:44:51 -463.713221 0.048609 BFGS: 43 12:44:52 -463.714574 0.050972 BFGS: 44 12:44:52 -463.715921 0.043722 BFGS: 45 12:44:53 -463.717187 0.043268 BFGS: 46 12:44:53 -463.718325 0.036414 BFGS: 47 12:44:54 -463.719371 0.033780 BFGS: 48 12:44:55 -463.720437 0.038575 BFGS: 49 12:44:56 -463.721647 0.045408 BFGS: 50 12:44:56 -463.723043 0.053584 BFGS: 51 12:44:57 -463.724551 0.053210 BFGS: 52 12:44:57 -463.726092 0.050404 BFGS: 53 12:44:58 -463.727714 0.055561 BFGS: 54 12:44:58 -463.729494 0.070894 BFGS: 55 12:44:59 -463.731503 0.065579 BFGS: 56 12:45:00 -463.733791 0.053502 BFGS: 57 12:45:01 -463.736569 0.077147 BFGS: 58 12:45:01 -463.739622 0.089985 BFGS: 59 12:45:02 -463.742827 0.089837 BFGS: 60 12:45:02 -463.746137 0.081282 BFGS: 61 12:45:03 -463.749452 0.068535 BFGS: 62 12:45:04 -463.752652 0.064664 BFGS: 63 12:45:05 -463.755686 0.064429 BFGS: 64 12:45:06 -463.758557 0.067269 BFGS: 65 12:45:06 -463.761308 0.078354 BFGS: 66 12:45:07 -463.763995 0.086710 BFGS: 67 12:45:08 -463.766671 0.092239 BFGS: 68 12:45:09 -463.769371 0.095020 BFGS: 69 12:45:09 -463.772118 0.095232 BFGS: 70 12:45:10 -463.774917 0.093088 BFGS: 71 12:45:11 -463.777766 0.088829 BFGS: 72 12:45:11 -463.780652 0.082709 BFGS: 73 12:45:12 -463.783560 0.075004 BFGS: 74 12:45:13 -463.786473 0.073742 BFGS: 75 12:45:13 -463.789375 0.072680 BFGS: 76 12:45:14 -463.792253 0.070458 BFGS: 77 12:45:14 -463.795101 0.067247 BFGS: 78 12:45:14 -463.797917 0.063503 BFGS: 79 12:45:15 -463.800706 0.064396 BFGS: 80 12:45:16 -463.803478 0.069193 BFGS: 81 12:45:17 -463.806244 0.074442 BFGS: 82 12:45:17 -463.809020 0.078770 BFGS: 83 12:45:18 -463.811819 0.082112 BFGS: 84 12:45:18 -463.814653 0.084436 BFGS: 85 12:45:19 -463.817533 0.085731 BFGS: 86 12:45:20 -463.820463 0.086003 BFGS: 87 12:45:21 -463.823447 0.085272 BFGS: 88 12:45:22 -463.826485 0.083563 BFGS: 89 12:45:22 -463.829571 0.082468 BFGS: 90 12:45:23 -463.832700 0.082663 BFGS: 91 12:45:24 -463.835863 0.082269 BFGS: 92 12:45:25 -463.839049 0.081294 BFGS: 93 12:45:26 -463.842245 0.079756 BFGS: 94 12:45:26 -463.845439 0.077683 BFGS: 95 12:45:26 -463.848621 0.075118 BFGS: 96 12:45:27 -463.851783 0.072119 BFGS: 97 12:45:28 -463.854928 0.074339 BFGS: 98 12:45:28 -463.858085 0.079002 BFGS: 99 12:45:29 -463.861329 0.081626 BFGS: 100 12:45:29 -463.864870 0.080058 BFGS: 101 12:45:30 -463.868778 0.077450 BFGS: 102 12:45:30 -463.872849 0.078274 BFGS: 103 12:45:31 -463.877705 0.069178 BFGS: 104 12:45:31 -463.880938 0.052130 BFGS: 105 12:45:32 -463.883628 0.045057 BFGS: 106 12:45:32 -463.885707 0.045606 BFGS: 107 12:45:33 -463.887348 0.048735 BFGS: 108 12:45:33 -463.888875 0.049777 BFGS: 109 12:45:34 -463.890355 0.049659 BFGS: 110 12:45:34 -463.891830 0.048782 BFGS: 111 12:45:35 -463.893327 0.047369 BFGS: 112 12:45:36 -463.894892 0.046091 BFGS: 113 12:45:36 -463.896572 0.046389 BFGS: 114 12:45:37 -463.898444 0.047324 BFGS: 115 12:45:37 -463.900596 0.050660 BFGS: 116 12:45:37 -463.903183 0.051325 BFGS: 117 12:45:37 -463.906451 0.051413 BFGS: 118 12:45:38 -463.909611 0.070098 BFGS: 119 12:45:38 -463.912640 0.076504 BFGS: 120 12:45:39 -463.915860 0.068769 BFGS: 121 12:45:40 -463.918485 0.054626 BFGS: 122 12:45:40 -463.921502 0.057401 BFGS: 123 12:45:41 -463.923859 0.054863 BFGS: 124 12:45:42 -463.925824 0.051515 BFGS: 125 12:45:42 -463.927680 0.051933 BFGS: 126 12:45:43 -463.929578 0.051382 BFGS: 127 12:45:43 -463.931508 0.050169 BFGS: 128 12:45:44 -463.933527 0.048808 BFGS: 129 12:45:44 -463.935612 0.050306 BFGS: 130 12:45:45 -463.937800 0.052178 BFGS: 131 12:45:45 -463.940069 0.053715 BFGS: 132 12:45:46 -463.942445 0.054650 BFGS: 133 12:45:47 -463.944907 0.054844 BFGS: 134 12:45:47 -463.947474 0.057284 BFGS: 135 12:45:48 -463.950127 0.059784 BFGS: 136 12:45:49 -463.952878 0.060759 BFGS: 137 12:45:50 -463.955715 0.059766 BFGS: 138 12:45:50 -463.958665 0.058479 BFGS: 139 12:45:51 -463.961761 0.055734 BFGS: 140 12:45:51 -463.965226 0.060043 BFGS: 141 12:45:52 -463.968053 0.055927 BFGS: 142 12:45:52 -463.972650 0.064002 BFGS: 143 12:45:53 -463.976695 0.079734 BFGS: 144 12:45:53 -463.980397 0.078004 BFGS: 145 12:45:54 -463.984387 0.061428 BFGS: 146 12:45:54 -463.986728 0.062808 BFGS: 147 12:45:55 -463.988764 0.061078 BFGS: 148 12:45:55 -463.990711 0.057914 BFGS: 149 12:45:56 -463.992588 0.053794 BFGS: 150 12:45:56 -463.994426 0.050728 BFGS: 151 12:45:57 -463.996216 0.048232 BFGS: 152 12:45:57 -463.997973 0.045449 BFGS: 153 12:45:58 -463.999691 0.042414 BFGS: 154 12:45:58 -464.001385 0.039120 BFGS: 155 12:45:59 -464.003055 0.038008 BFGS: 156 12:45:59 -464.004718 0.042135 BFGS: 157 12:46:00 -464.006385 0.045780 BFGS: 158 12:46:01 -464.008081 0.048730 BFGS: 159 12:46:01 -464.009829 0.050719 BFGS: 160 12:46:02 -464.011674 0.051345 BFGS: 161 12:46:02 -464.013672 0.054606 BFGS: 162 12:46:03 -464.015941 0.056572 BFGS: 163 12:46:03 -464.018648 0.052496 BFGS: 164 12:46:04 -464.020520 0.040995 BFGS: 165 12:46:05 -464.022914 0.035692 BFGS: 166 12:46:05 -464.024343 0.041357 BFGS: 167 12:46:06 -464.025470 0.046044 BFGS: 168 12:46:07 -464.027153 0.046240 BFGS: 169 12:46:07 -464.029004 0.041680 BFGS: 170 12:46:08 -464.030443 0.041198 BFGS: 171 12:46:08 -464.031797 0.046948 BFGS: 172 12:46:09 -464.033152 0.051423 BFGS: 173 12:46:09 -464.034521 0.054976 BFGS: 174 12:46:10 -464.035926 0.057915 BFGS: 175 12:46:10 -464.037368 0.060321 BFGS: 176 12:46:11 -464.038860 0.062229 BFGS: 177 12:46:12 -464.040402 0.063598 BFGS: 178 12:46:12 -464.042004 0.064320 BFGS: 179 12:46:13 -464.043666 0.064230 BFGS: 180 12:46:14 -464.045398 0.062998 BFGS: 181 12:46:14 -464.047204 0.060065 BFGS: 182 12:46:15 -464.049109 0.053999 BFGS: 183 12:46:15 -464.050907 0.049477 BFGS: 184 12:46:16 -464.052078 0.048500 BFGS: 185 12:46:16 -464.053709 0.040530 BFGS: 186 12:46:17 -464.054894 0.032439 BFGS: 187 12:46:17 -464.056033 0.030160 BFGS: 188 12:46:18 -464.057031 0.035061 BFGS: 189 12:46:18 -464.058687 0.042365 BFGS: 190 12:46:19 -464.059690 0.043006 BFGS: 191 12:46:19 -464.060567 0.041131 BFGS: 192 12:46:20 -464.061388 0.037642 BFGS: 193 12:46:20 -464.062166 0.032698 BFGS: 194 12:46:21 -464.062910 0.026378 BFGS: 195 12:46:21 -464.063639 0.023825 BFGS: 196 12:46:22 -464.064285 0.025020 BFGS: 197 12:46:22 -464.064944 0.028436 BFGS: 198 12:46:23 -464.065839 0.029415 BFGS: 199 12:46:23 -464.066516 0.030577 BFGS: 200 12:46:24 -464.067129 0.028354 BFGS: 201 12:46:24 -464.067743 0.023279 BFGS: 202 12:46:25 -464.068374 0.026088 BFGS: 203 12:46:25 -464.068806 0.025563 BFGS: 204 12:46:26 -464.069224 0.023847 BFGS: 205 12:46:26 -464.069674 0.019109 BFGS: 206 12:46:27 -464.070047 0.021150 BFGS: 207 12:46:27 -464.070495 0.021480 BFGS: 208 12:46:28 -464.070890 0.022861 BFGS: 209 12:46:29 -464.071276 0.023572 BFGS: 210 12:46:29 -464.071713 0.021369 BFGS: 211 12:46:30 -464.072206 0.017321 BFGS: 212 12:46:30 -464.072633 0.022621 BFGS: 213 12:46:30 -464.072928 0.021279 BFGS: 214 12:46:31 -464.073227 0.018864 BFGS: 215 12:46:31 -464.073504 0.018239 BFGS: 216 12:46:32 -464.073831 0.018658 BFGS: 217 12:46:32 -464.074164 0.025466 BFGS: 218 12:46:33 -464.074515 0.022988 BFGS: 219 12:46:33 -464.074955 0.021568 BFGS: 220 12:46:34 -464.075514 0.020592 BFGS: 221 12:46:34 -464.076103 0.025116 BFGS: 222 12:46:35 -464.076523 0.030358 BFGS: 223 12:46:35 -464.076865 0.026938 BFGS: 224 12:46:36 -464.077266 0.022368 BFGS: 225 12:46:36 -464.077601 0.018100 BFGS: 226 12:46:37 -464.078034 0.028167 BFGS: 227 12:46:37 -464.078368 0.030429 BFGS: 228 12:46:38 -464.078708 0.023828 BFGS: 229 12:46:38 -464.079044 0.017598 BFGS: 230 12:46:39 -464.079359 0.016043 BFGS: 231 12:46:39 -464.079594 0.022206 BFGS: 232 12:46:40 -464.079781 0.020632 BFGS: 233 12:46:40 -464.079962 0.013301 BFGS: 234 12:46:41 -464.080132 0.012284 BFGS: 235 12:46:41 -464.080273 0.014253 BFGS: 236 12:46:42 -464.080403 0.015166 BFGS: 237 12:46:42 -464.080553 0.012717 BFGS: 238 12:46:43 -464.080727 0.011577 BFGS: 239 12:46:43 -464.080894 0.013368 BFGS: 240 12:46:44 -464.081033 0.013687 BFGS: 241 12:46:44 -464.081163 0.011434 BFGS: 242 12:46:45 -464.081302 0.011196 BFGS: 243 12:46:45 -464.081428 0.009929 BFGS: 244 12:46:46 -464.081514 0.009481 BFGS: 245 12:46:46 -464.081576 0.008468 BFGS: 246 12:46:47 -464.081637 0.006766 BFGS: 247 12:46:47 -464.081709 0.007505 BFGS: 248 12:46:48 -464.081782 0.009785 BFGS: 249 12:46:48 -464.081845 0.010062 BFGS: 250 12:46:49 -464.081900 0.008423 BFGS: 251 12:46:49 -464.081956 0.007007 BFGS: 252 12:46:50 -464.082010 0.006584 BFGS: 253 12:46:50 -464.082054 0.006659 BFGS: 254 12:46:51 -464.082090 0.005332 BFGS: 255 12:46:52 -464.082126 0.005930 BFGS: 256 12:46:52 -464.082171 0.007674 BFGS: 257 12:46:53 -464.082227 0.007645 BFGS: 258 12:46:53 -464.082292 0.009526 BFGS: 259 12:46:54 -464.082361 0.011487 BFGS: 260 12:46:54 -464.082440 0.012451 BFGS: 261 12:46:55 -464.082531 0.011773 BFGS: 262 12:46:55 -464.082625 0.009526 BFGS: 263 12:46:56 -464.082707 0.011723 BFGS: 264 12:46:56 -464.082774 0.011506 BFGS: 265 12:46:57 -464.082831 0.009273 BFGS: 266 12:46:57 -464.082887 0.008757 BFGS: 267 12:46:58 -464.082938 0.008777 BFGS: 268 12:46:58 -464.082981 0.008372 BFGS: 269 12:46:59 -464.083023 0.008230 BFGS: 270 12:46:59 -464.083071 0.008468 BFGS: 271 12:46:59 -464.083129 0.008760 BFGS: 272 12:47:00 -464.083189 0.010981 BFGS: 273 12:47:00 -464.083241 0.011320 BFGS: 274 12:47:01 -464.083284 0.008621 BFGS: 275 12:47:02 -464.083324 0.005992 BFGS: 276 12:47:02 -464.083366 0.007057 BFGS: 277 12:47:03 -464.083411 0.007330 BFGS: 278 12:47:03 -464.083461 0.008627 BFGS: 279 12:47:04 -464.083518 0.009731 BFGS: 280 12:47:04 -464.083579 0.009922 BFGS: 281 12:47:04 -464.083638 0.008660 BFGS: 282 12:47:05 -464.083692 0.008433 BFGS: 283 12:47:06 -464.083743 0.007959 BFGS: 284 12:47:06 -464.083793 0.007726 BFGS: 285 12:47:07 -464.083840 0.007850 BFGS: 286 12:47:08 -464.083884 0.007094 BFGS: 287 12:47:08 -464.083927 0.007765 BFGS: 288 12:47:08 -464.083975 0.006712 BFGS: 289 12:47:09 -464.084025 0.007132 BFGS: 290 12:47:10 -464.084068 0.007319 BFGS: 291 12:47:10 -464.084103 0.006300 BFGS: 292 12:47:11 -464.084133 0.005485 BFGS: 293 12:47:11 -464.084160 0.004896 BFGS: 294 12:47:12 -464.084183 0.004306 BFGS: 295 12:47:12 -464.084203 0.005134 BFGS: 296 12:47:13 -464.084223 0.005341 BFGS: 297 12:47:13 -464.084247 0.005448 BFGS: 298 12:47:13 -464.084276 0.006141 BFGS: 299 12:47:14 -464.084305 0.005661 BFGS: 300 12:47:14 -464.084331 0.005063 BFGS: 301 12:47:15 -464.084356 0.005460 BFGS: 302 12:47:15 -464.084380 0.005941 BFGS: 303 12:47:16 -464.084405 0.005903 BFGS: 304 12:47:16 -464.084432 0.005694 BFGS: 305 12:47:17 -464.084464 0.006238 BFGS: 306 12:47:17 -464.084505 0.006445 BFGS: 307 12:47:18 -464.084559 0.009407 BFGS: 308 12:47:18 -464.084626 0.011827 BFGS: 309 12:47:19 -464.084699 0.011923 BFGS: 310 12:47:19 -464.084770 0.009392 BFGS: 311 12:47:20 -464.084831 0.010326 BFGS: 312 12:47:20 -464.084883 0.008770 BFGS: 313 12:47:21 -464.084926 0.007550 BFGS: 314 12:47:21 -464.084964 0.006917 BFGS: 315 12:47:21 -464.085004 0.008573 BFGS: 316 12:47:22 -464.085053 0.009314 BFGS: 317 12:47:22 -464.085116 0.010871 BFGS: 318 12:47:23 -464.085187 0.009574 BFGS: 319 12:47:23 -464.085248 0.007969 BFGS: 320 12:47:24 -464.085292 0.006845 BFGS: 321 12:47:24 -464.085328 0.007056 BFGS: 322 12:47:25 -464.085364 0.007000 BFGS: 323 12:47:25 -464.085400 0.006230 BFGS: 324 12:47:26 -464.085435 0.007857 BFGS: 325 12:47:27 -464.085471 0.010306 BFGS: 326 12:47:27 -464.085520 0.010917 BFGS: 327 12:47:28 -464.085595 0.011321 BFGS: 328 12:47:28 -464.085692 0.012471 BFGS: 329 12:47:29 -464.085788 0.011823 BFGS: 330 12:47:29 -464.085866 0.011094 BFGS: 331 12:47:30 -464.085937 0.009495 BFGS: 332 12:47:30 -464.086011 0.008513 BFGS: 333 12:47:31 -464.086078 0.009213 BFGS: 334 12:47:31 -464.086123 0.008032 BFGS: 335 12:47:32 -464.086158 0.007776 BFGS: 336 12:47:32 -464.086201 0.006680 BFGS: 337 12:47:32 -464.086267 0.011658 BFGS: 338 12:47:33 -464.086349 0.013865 BFGS: 339 12:47:33 -464.086425 0.009868 BFGS: 340 12:47:34 -464.086480 0.007249 BFGS: 341 12:47:34 -464.086524 0.007147 BFGS: 342 12:47:35 -464.086567 0.007515 BFGS: 343 12:47:35 -464.086607 0.006157 BFGS: 344 12:47:36 -464.086643 0.006884 BFGS: 345 12:47:36 -464.086680 0.007162 BFGS: 346 12:47:37 -464.086728 0.011351 BFGS: 347 12:47:37 -464.086788 0.013861 BFGS: 348 12:47:38 -464.086849 0.010342 BFGS: 349 12:47:38 -464.086900 0.007931 BFGS: 350 12:47:39 -464.086945 0.008205 BFGS: 351 12:47:39 -464.086998 0.011448 BFGS: 352 12:47:40 -464.087061 0.013226 BFGS: 353 12:47:40 -464.087124 0.009072 BFGS: 354 12:47:41 -464.087177 0.008142 BFGS: 355 12:47:41 -464.087226 0.007409 BFGS: 356 12:47:42 -464.087288 0.010710 BFGS: 357 12:47:42 -464.087371 0.011318 BFGS: 358 12:47:43 -464.087471 0.011732 BFGS: 359 12:47:43 -464.087574 0.012440 BFGS: 360 12:47:44 -464.087673 0.012442 BFGS: 361 12:47:44 -464.087763 0.012882 BFGS: 362 12:47:45 -464.087831 0.008597 BFGS: 363 12:47:45 -464.087873 0.005701 BFGS: 364 12:47:46 -464.087903 0.006188 BFGS: 365 12:47:46 -464.087941 0.007844 BFGS: 366 12:47:47 -464.088002 0.010104 BFGS: 367 12:47:47 -464.088093 0.012918 BFGS: 368 12:47:48 -464.088206 0.011850 BFGS: 369 12:47:48 -464.088326 0.010652 BFGS: 370 12:47:49 -464.088455 0.011890 BFGS: 371 12:47:49 -464.088607 0.013898 BFGS: 372 12:47:50 -464.088762 0.012775 BFGS: 373 12:47:51 -464.088873 0.009710 BFGS: 374 12:47:51 -464.088933 0.010308 BFGS: 375 12:47:51 -464.088973 0.008424 BFGS: 376 12:47:52 -464.089013 0.008012 BFGS: 377 12:47:52 -464.089051 0.007275 BFGS: 378 12:47:53 -464.089082 0.007449 BFGS: 379 12:47:53 -464.089114 0.008026 BFGS: 380 12:47:54 -464.089162 0.009550 BFGS: 381 12:47:54 -464.089243 0.014948 BFGS: 382 12:47:55 -464.089360 0.016441 BFGS: 383 12:47:55 -464.089497 0.015793 BFGS: 384 12:47:56 -464.089636 0.017042 BFGS: 385 12:47:56 -464.089779 0.016480 BFGS: 386 12:47:57 -464.089929 0.017231 BFGS: 387 12:47:57 -464.090054 0.013558 BFGS: 388 12:47:58 -464.090125 0.008653 BFGS: 389 12:47:58 -464.090157 0.007672 BFGS: 390 12:47:59 -464.090177 0.005784 BFGS: 391 12:47:59 -464.090191 0.005067 BFGS: 392 12:48:00 -464.090199 0.002627 BFGS: 393 12:48:00 -464.090204 0.002829 BFGS: 394 12:48:01 -464.090210 0.003329 BFGS: 395 12:48:02 -464.090220 0.005664 BFGS: 396 12:48:02 -464.090237 0.006942 BFGS: 397 12:48:03 -464.090262 0.006845 BFGS: 398 12:48:03 -464.090299 0.009406 BFGS: 399 12:48:04 -464.090351 0.010529 BFGS: 400 12:48:04 -464.090429 0.011497 BFGS: 401 12:48:04 -464.090533 0.015769 BFGS: 402 12:48:05 -464.090637 0.013369 BFGS: 403 12:48:05 -464.090703 0.007384 BFGS: 404 12:48:06 -464.090737 0.005387 BFGS: 405 12:48:06 -464.090760 0.005382 BFGS: 406 12:48:07 -464.090780 0.005284 BFGS: 407 12:48:07 -464.090792 0.003250 BFGS: 408 12:48:08 -464.090798 0.003238 BFGS: 409 12:48:08 -464.090803 0.003279 BFGS: 410 12:48:09 -464.090812 0.003935 BFGS: 411 12:48:09 -464.090828 0.004893 BFGS: 412 12:48:10 -464.090854 0.006358 BFGS: 413 12:48:10 -464.090894 0.009659 BFGS: 414 12:48:11 -464.090953 0.012551 BFGS: 415 12:48:11 -464.091038 0.013806 BFGS: 416 12:48:11 -464.091157 0.015164 BFGS: 417 12:48:12 -464.091292 0.014681 BFGS: 418 12:48:12 -464.091399 0.010181 BFGS: 419 12:48:13 -464.091456 0.007192 BFGS: 420 12:48:13 -464.091487 0.006394 BFGS: 421 12:48:14 -464.091508 0.003901 BFGS: 422 12:48:14 -464.091520 0.001997 BFGS: 423 12:48:14 -464.091524 0.001850 BFGS: 424 12:48:15 -464.091526 0.001784 BFGS: 425 12:48:15 -464.091529 0.001698 BFGS: 426 12:48:16 -464.091533 0.001747 BFGS: 427 12:48:16 -464.091538 0.002331 BFGS: 428 12:48:17 -464.091545 0.003112 BFGS: 429 12:48:18 -464.091554 0.003840 BFGS: 430 12:48:18 -464.091569 0.004639 BFGS: 431 12:48:19 -464.091595 0.005838 BFGS: 432 12:48:19 -464.091633 0.006913 BFGS: 433 12:48:20 -464.091677 0.008024 BFGS: 434 12:48:20 -464.091714 0.007233 BFGS: 435 12:48:21 -464.091741 0.004875 BFGS: 436 12:48:21 -464.091759 0.002528 BFGS: 437 12:48:22 -464.091768 0.001816 BFGS: 438 12:48:22 -464.091771 0.001813 BFGS: 439 12:48:23 -464.091772 0.001676 BFGS: 440 12:48:23 -464.091773 0.001679 BFGS: 441 12:48:24 -464.091774 0.001692 BFGS: 442 12:48:24 -464.091776 0.001780 BFGS: 443 12:48:25 -464.091777 0.001939 BFGS: 444 12:48:25 -464.091780 0.002332 BFGS: 445 12:48:26 -464.091784 0.003078 BFGS: 446 12:48:26 -464.091792 0.003975 BFGS: 447 12:48:27 -464.091806 0.004877 BFGS: 448 12:48:27 -464.091825 0.005359 BFGS: 449 12:48:28 -464.091845 0.005517 BFGS: 450 12:48:28 -464.091864 0.004171 BFGS: 451 12:48:29 -464.091880 0.002925 BFGS: 452 12:48:29 -464.091890 0.002305 BFGS: 453 12:48:29 -464.091893 0.001775 BFGS: 454 12:48:30 -464.091895 0.001768 BFGS: 455 12:48:30 -464.091895 0.001762 BFGS: 456 12:48:30 -464.091896 0.001751 BFGS: 457 12:48:31 -464.091897 0.001737 BFGS: 458 12:48:31 -464.091899 0.001725 BFGS: 459 12:48:32 -464.091900 0.001721 BFGS: 460 12:48:32 -464.091904 0.002073 BFGS: 461 12:48:33 -464.091910 0.003072 BFGS: 462 12:48:33 -464.091921 0.004282 BFGS: 463 12:48:34 -464.091943 0.006406 BFGS: 464 12:48:34 -464.091979 0.008759 BFGS: 465 12:48:34 -464.092039 0.010467 BFGS: 466 12:48:35 -464.092126 0.011882 BFGS: 467 12:48:35 -464.092219 0.011997 BFGS: 468 12:48:36 -464.092314 0.010691 BFGS: 469 12:48:36 -464.092402 0.008523 BFGS: 470 12:48:37 -464.092473 0.006233 BFGS: 471 12:48:37 -464.092516 0.003471 BFGS: 472 12:48:38 -464.092524 0.002945 BFGS: 473 12:48:38 -464.092529 0.002234 BFGS: 474 12:48:39 -464.092534 0.002357 BFGS: 475 12:48:39 -464.092538 0.002720 BFGS: 476 12:48:40 -464.092543 0.003281 BFGS: 477 12:48:40 -464.092549 0.003970 BFGS: 478 12:48:41 -464.092558 0.004740 BFGS: 479 12:48:42 -464.092573 0.005622 BFGS: 480 12:48:42 -464.092600 0.006661 BFGS: 481 12:48:43 -464.092643 0.007862 BFGS: 482 12:48:44 -464.092708 0.011685 BFGS: 483 12:48:44 -464.092802 0.014354 BFGS: 484 12:48:45 -464.092913 0.013950 BFGS: 485 12:48:45 -464.093024 0.011385 BFGS: 486 12:48:45 -464.093123 0.009012 BFGS: 487 12:48:46 -464.093201 0.007421 BFGS: 488 12:48:46 -464.093252 0.004739 BFGS: 489 12:48:46 -464.093268 0.002315 BFGS: 490 12:48:46 -464.093271 0.001710 BFGS: 491 12:48:46 -464.093273 0.001481 BFGS: 492 12:48:47 -464.093275 0.001275 BFGS: 493 12:48:47 -464.093277 0.001551 BFGS: 494 12:48:47 -464.093278 0.001759 BFGS: 495 12:48:47 -464.093280 0.001779 BFGS: 496 12:48:48 -464.093283 0.001700 BFGS: 497 12:48:48 -464.093289 0.002340 BFGS: 498 12:48:48 -464.093300 0.003788 BFGS: 499 12:48:48 -464.093321 0.005984 BFGS: 500 12:48:49 -464.093350 0.008009 BFGS: 501 12:48:49 -464.093385 0.009004 BFGS: 502 12:48:49 -464.093419 0.007535 BFGS: 503 12:48:50 -464.093445 0.004186 BFGS: 504 12:48:50 -464.093457 0.001862 BFGS: 505 12:48:51 -464.093460 0.001118 BFGS: 506 12:48:51 -464.093461 0.000917 BFGS: 507 12:48:52 -464.093461 0.000701 BFGS: 508 12:48:52 -464.093461 0.000381 BFGS: 509 12:48:52 -464.093462 0.000276 BFGS: 510 12:48:53 -464.093462 0.000225 BFGS: 511 12:48:54 -464.093462 0.000226 BFGS: 512 12:48:54 -464.093462 0.000228 BFGS: 513 12:48:55 -464.093462 0.000229 BFGS: 514 12:48:55 -464.093462 0.000229 BFGS: 515 12:48:56 -464.093462 0.000228 BFGS: 516 12:48:56 -464.093462 0.000227 BFGS: 517 12:48:57 -464.093462 0.000224 BFGS: 518 12:48:57 -464.093462 0.000221 BFGS: 519 12:48:57 -464.093462 0.000347 BFGS: 520 12:48:58 -464.093462 0.000486 BFGS: 521 12:48:58 -464.093462 0.000604 BFGS: 522 12:48:58 -464.093462 0.000708 BFGS: 523 12:48:59 -464.093463 0.001077 BFGS: 524 12:48:59 -464.093464 0.001813 BFGS: 525 12:49:00 -464.093466 0.002847 BFGS: 526 12:49:00 -464.093471 0.003817 BFGS: 527 12:49:00 -464.093476 0.003891 BFGS: 528 12:49:01 -464.093479 0.002717 BFGS: 529 12:49:01 -464.093481 0.001525 BFGS: 530 12:49:02 -464.093482 0.000749 BFGS: 531 12:49:02 -464.093483 0.000397 BFGS: 532 12:49:02 -464.093483 0.000245 BFGS: 533 12:49:03 -464.093483 0.000183 BFGS: 534 12:49:03 -464.093483 0.000133 BFGS: 535 12:49:04 -464.093483 0.000081 BFGS: 536 12:49:04 -464.093483 0.000040 BFGS: 537 12:49:04 -464.093483 0.000014 BFGS: 538 12:49:05 -464.093483 0.000011 BFGS: 539 12:49:05 -464.093483 0.000008 BFGS: 540 12:49:06 -464.093483 0.000005 BFGS: 541 12:49:06 -464.093483 0.000003 BFGS: 542 12:49:06 -464.093483 0.000002 BFGS: 543 12:49:06 -464.093483 0.000002 BFGS: 544 12:49:07 -464.093483 0.000001 BFGS: 545 12:49:07 -464.093483 0.000000 BFGS: 546 12:49:08 -464.093483 0.000000 BFGS: 547 12:49:09 -464.093483 0.000000 BFGS: 548 12:49:09 -464.093483 0.000000 BFGS: 549 12:49:10 -464.093483 0.000000 BFGS: 550 12:49:10 -464.093483 0.000000 BFGS: 551 12:49:11 -464.093483 0.000000 BFGS: 552 12:49:11 -464.093483 0.000000 BFGS: 553 12:49:12 -464.093483 0.000000 BFGS: 554 12:49:12 -464.093483 0.000000 BFGS: 555 12:49:13 -464.093483 0.000000 Minimization converged after 555 steps. Maximum force component: 7.211598603007462e-09 eV/Angstrom Maximum stress component: 3.395124752916289e-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 = [[0.75743964 0.65911685 0.22547114] [0.24256036 0.15911685 0.77452886] [0.62566814 0.57050982 0.22181787] [0.37433186 0.07050982 0.77818213] [0.67177974 0.2667158 0.1254999 ] [0.32822026 0.7667158 0.8745001 ] [0.96041724 0.33446411 0.31474071] [0.03958276 0.83446411 0.68525929] [0.0341969 0.00576186 0.08908121] [0.9658031 0.50576186 0.91091879] [0.16192987 0.73732968 0.20679405] [0.83807013 0.23732968 0.79320595] [0.15172743 0.94895301 0.20463633] [0.84827257 0.44895301 0.79536367] [0.39085946 0.99952909 0.3142367 ] [0.60914054 0.49952909 0.6857633 ] [0.2789332 0.03501718 0.18756689] [0.7210668 0.53501718 0.81243311] [0.26618617 0.24408837 0.16515662] [0.73381383 0.74408837 0.83484338] [0.63887025 0.36126349 0.2469605 ] [0.36112975 0.86126349 0.7530395 ] [0.393311 0.32248157 0.14310454] [0.606689 0.82248157 0.85689546] [0.85319973 0.62949084 0.3639133 ] [0.14680027 0.12949084 0.6360867 ] [0.8747595 0.42351921 0.39698317] [0.1252405 0.92351921 0.60301683] [0.74189474 0.32821509 0.38333086] [0.25810526 0.82821509 0.61666914] [0.7580094 0.12152939 0.41428004] [0.2419906 0.62152939 0.58571996] [0.62828121 0.03993436 0.42547285] [0.37171879 0.53993436 0.57452715] [0.51997931 0.07587599 0.29590213] [0.48002069 0.57587599 0.70409787] [0.50803881 0.28445157 0.26662852] [0.49196119 0.78445157 0.73337148] [0.81238458 0.77437524 0.92307576] [0.18761542 0.27437524 0.07692424] [0.6979192 0.47233145 0.89929601] [0.3020808 0.97233145 0.10070399] [0.40143438 0.85300513 0.33361201] [0.59856562 0.35300513 0.66638799] [0.36879765 0.06387593 0.40129428] [0.63120235 0.56387593 0.59870572] [0.86435484 0.49562575 0.70045662] [0.13564516 0.99562575 0.29954338] [0.01807478 0.15280294 0.08999564] [0.98192522 0.65280294 0.91000436] [0.94678313 0.93800626 0.10056115] [0.05321687 0.43800626 0.89943885] [0.04953899 0.96771275 0.99207707] [0.95046101 0.46771275 0.00792293] [0.07032154 0.67667757 0.21216859] [0.92967846 0.17667757 0.78783141] [0.18520595 0.68785425 0.1158606 ] [0.81479405 0.18785425 0.8841394 ] [0.92421786 0.36194592 0.208203 ] [0.07578214 0.86194592 0.791797 ] [0.96600585 0.18692712 0.33038155] [0.03399415 0.68692712 0.66961845] [0.0585622 0.38878805 0.34695157] [0.9414378 0.88878805 0.65304843] [0.75906409 0.32283115 0.10645642] [0.24093591 0.82283115 0.89354358] [0.59406551 0.28753307 0.03456688] [0.40593449 0.78753307 0.96543312] [0.68574019 0.12016903 0.14155715] [0.31425981 0.62016903 0.85844285] [0.23665419 0.69078766 0.2936695 ] [0.76334581 0.19078766 0.7063305 ] [0.83096518 0.10112307 0.50894667] [0.16903482 0.60112307 0.49105333] [0.58538879 0.63388663 0.29801879] [0.41461121 0.13388663 0.70198121] [0.44161027 0.09675534 0.87560237] [0.55838973 0.59675534 0.12439763] [0.25597777 0.30534551 0.79448106] [0.74402223 0.80534551 0.20551894] [0.79653453 0.60334918 0.14611133] [0.20346547 0.10334918 0.85388867] [0.18381917 0.19553151 0.55852039] [0.81618083 0.69553151 0.44147961] [0.05458557 0.19444572 0.63387046] [0.94541443 0.69444572 0.36612954] [0.0719398 0.91281431 0.49726724] [0.9280602 0.41281431 0.50273276] [0.70308549 0.39010285 0.46132227] [0.29691451 0.89010285 0.53867773] [0.24382523 0.31009306 0.25148487] [0.75617477 0.81009306 0.74851513] [0.20851714 0.55062758 0.6632837 ] [0.79148286 0.05062758 0.3367163 ] [0.39860455 0.60012527 0.48861623] [0.60139545 0.10012527 0.51138377] [0.36092018 0.39301303 0.55624611] [0.63907982 0.89301303 0.44375389] [0.45724693 0.50482438 0.78806946] [0.54275307 0.00482438 0.21193054] [0.48848698 0.35348959 0.35336719] [0.51151302 0.85348959 0.64663281] [0.58878882 0.76144629 0.94676705] [0.41121118 0.26144629 0.05323295] [0.38199783 0.4695301 0.12598396] [0.61800217 0.9695301 0.87401604]] cellpar = Cell([[10.685896876885586, 4.706035040848923e-19, 0.04481980646450068], [4.0142150597045798e-19, 7.295738264061808, -1.4090686467849116e-18], [-2.704939925740602, -2.1896954606967186e-18, 9.919551791670845]]) forces = [[-3.53287985e-10 1.28693838e-09 -6.91180849e-10] [ 3.53287985e-10 1.28693838e-09 6.91180849e-10] [ 4.95766077e-10 2.84625048e-10 4.57607725e-11] [-4.95766077e-10 2.84625048e-10 -4.57607725e-11] [ 3.79377941e-10 1.52029546e-09 -5.52087372e-10] [-3.79377941e-10 1.52029546e-09 5.52087372e-10] [-1.00070348e-09 -4.09139586e-10 8.40420931e-10] [ 1.00070348e-09 -4.09139586e-10 -8.40420931e-10] [-2.52979912e-09 1.15732812e-09 2.24436333e-09] [ 2.52979912e-09 1.15732812e-09 -2.24436333e-09] [-6.51471645e-10 -8.78546915e-10 -2.12574294e-09] [ 6.51471645e-10 -8.78546915e-10 2.12574294e-09] [-1.27761939e-09 -1.37850491e-10 -2.59620298e-10] [ 1.27761939e-09 -1.37850491e-10 2.59620298e-10] [-9.15168007e-11 1.15611590e-09 7.41939865e-10] [ 9.15168007e-11 1.15611590e-09 -7.41939865e-10] [-3.39433611e-10 -3.84969349e-10 -2.88632211e-10] [ 3.39433611e-10 -3.84969349e-10 2.88632211e-10] [-2.52804445e-10 -1.01539066e-09 -5.96520410e-10] [ 2.52804445e-10 -1.01539066e-09 5.96520410e-10] [ 4.00238561e-10 5.14839623e-10 6.94212105e-10] [-4.00238561e-10 5.14839623e-10 -6.94212105e-10] [ 1.75019095e-10 -3.05518404e-10 -1.18215510e-10] [-1.75019095e-10 -3.05518404e-10 1.18215510e-10] [-5.01733897e-10 -1.85490430e-09 -1.26854902e-09] [ 5.01733897e-10 -1.85490430e-09 1.26854902e-09] [-2.58779633e-10 -1.18216098e-09 -1.62769782e-10] [ 2.58779633e-10 -1.18216098e-09 1.62769782e-10] [-1.55746003e-10 -8.15289635e-10 -3.02938523e-10] [ 1.55746003e-10 -8.15289635e-10 3.02938523e-10] [-8.90196206e-10 3.24927868e-10 7.06176380e-10] [ 8.90196206e-10 3.24927868e-10 -7.06176380e-10] [ 1.13719816e-10 -5.71762242e-13 1.10024914e-09] [-1.13719816e-10 -5.71762242e-13 -1.10024914e-09] [ 9.43733448e-11 6.59736757e-10 1.26545237e-09] [-9.43733448e-11 6.59736757e-10 -1.26545237e-09] [ 4.97472976e-10 1.76179664e-11 5.70680787e-10] [-4.97472976e-10 1.76179664e-11 -5.70680787e-10] [-5.64711507e-10 2.27587957e-09 2.37967677e-10] [ 5.64711507e-10 2.27587957e-09 -2.37967677e-10] [-3.41619581e-09 3.52350744e-10 -1.74143979e-09] [ 3.41619581e-09 3.52350744e-10 1.74143979e-09] [ 1.99385779e-09 2.59870930e-10 -6.46944474e-09] [-1.99385779e-09 2.59870930e-10 6.46944474e-09] [ 1.56061684e-09 4.20035759e-09 7.21298815e-10] [-1.56061684e-09 4.20035759e-09 -7.21298815e-10] [ 2.73692304e-09 5.67667711e-10 2.39580127e-09] [-2.73692304e-09 5.67667711e-10 -2.39580127e-09] [ 5.30554905e-09 4.50139481e-09 -2.05536943e-09] [-5.30554905e-09 4.50139481e-09 2.05536943e-09] [-5.80381752e-10 -7.21159860e-09 -2.15278717e-09] [ 5.80381752e-10 -7.21159860e-09 2.15278717e-09] [-3.13477610e-09 1.39911183e-09 5.99215038e-09] [ 3.13477610e-09 1.39911183e-09 -5.99215038e-09] [-3.59404168e-09 7.44046692e-10 6.65606567e-09] [ 3.59404168e-09 7.44046692e-10 -6.65606567e-09] [ 7.03060322e-09 3.49521260e-10 -3.55127171e-09] [-7.03060322e-09 3.49521260e-10 3.55127171e-09] [ 1.40153732e-09 4.20643898e-09 2.04974454e-09] [-1.40153732e-09 4.20643898e-09 -2.04974454e-09] [-2.24333798e-09 -8.38610121e-10 3.74290336e-09] [ 2.24333798e-09 -8.38610121e-10 -3.74290336e-09] [-7.60235488e-10 8.98609208e-10 -3.18603226e-09] [ 7.60235488e-10 8.98609208e-10 3.18603226e-09] [ 2.71624362e-09 1.01342307e-09 1.75827880e-09] [-2.71624362e-09 1.01342307e-09 -1.75827880e-09] [-1.99198353e-09 -3.52003819e-09 -7.62212320e-10] [ 1.99198353e-09 -3.52003819e-09 7.62212320e-10] [-1.37832730e-09 1.79785037e-09 -1.73255255e-09] [ 1.37832730e-09 1.79785037e-09 1.73255255e-09] [-2.50310633e-09 -2.13354304e-09 -9.91223262e-10] [ 2.50310633e-09 -2.13354304e-09 9.91223262e-10] [-1.76358933e-09 -1.77873984e-09 -1.97429220e-10] [ 1.76358933e-09 -1.77873984e-09 1.97429220e-10] [ 3.00934640e-09 1.98377239e-09 -1.01635395e-09] [-3.00934640e-09 1.98377239e-09 1.01635395e-09] [ 1.09576104e-09 -3.79206106e-09 -8.81063634e-10] [-1.09576104e-09 -3.79206106e-09 8.81063634e-10] [-1.69458441e-09 2.44656110e-09 2.93355214e-09] [ 1.69458441e-09 2.44656110e-09 -2.93355214e-09] [ 3.12343350e-10 8.61300593e-10 1.78701369e-09] [-3.12343350e-10 8.61300593e-10 -1.78701369e-09] [-5.95759144e-09 -6.53322352e-09 -4.06204039e-09] [ 5.95759144e-09 -6.53322352e-09 4.06204039e-09] [ 4.63706784e-09 3.13076666e-09 2.90200180e-09] [-4.63706784e-09 3.13076666e-09 -2.90200180e-09] [ 1.57008168e-10 -1.72746112e-10 8.15645306e-11] [-1.57008168e-10 -1.72746112e-10 -8.15645306e-11] [ 3.05700921e-10 -2.47407783e-09 -1.70300738e-09] [-3.05700921e-10 -2.47407783e-09 1.70300738e-09] [ 9.73547658e-10 -2.09176666e-09 -2.59151157e-10] [-9.73547658e-10 -2.09176666e-09 2.59151157e-10] [ 2.05294894e-09 2.20118847e-09 -1.12737170e-09] [-2.05294894e-09 2.20118847e-09 1.12737170e-09] [-1.14210376e-09 3.36342951e-09 -2.27789867e-10] [ 1.14210376e-09 3.36342951e-09 2.27789867e-10] [-2.97039458e-09 -1.19031015e-09 1.46493259e-09] [ 2.97039458e-09 -1.19031015e-09 -1.46493259e-09] [ 3.26067030e-09 -1.76044080e-09 -2.40452108e-09] [-3.26067030e-09 -1.76044080e-09 2.40452108e-09] [-2.56079867e-10 -2.67507055e-09 6.41252866e-10] [ 2.56079867e-10 -2.67507055e-09 -6.41252866e-10] [-3.74674536e-10 -2.07455394e-10 2.81795284e-10] [ 3.74674536e-10 -2.07455394e-10 -2.81795284e-10] [-2.73104724e-09 -1.11944000e-10 -1.33574786e-09] [ 2.73104724e-09 -1.11944000e-10 1.33574786e-09]] stress = [ 2.67725556e-11 2.94324111e-13 3.39512475e-11 3.10276548e-31 -1.95195168e-12 -1.47735479e-30] energy per atom = -4.378240405536341 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0