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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 15:53:37 -689.722169 10.293490 BFGS: 1 15:53:37 -692.254251 23.352174 BFGS: 2 15:53:38 -704.487115 17.096025 BFGS: 3 15:53:38 -709.586265 10.665286 BFGS: 4 15:53:39 -708.840624 15.472745 BFGS: 5 15:53:39 -709.185848 9.347515 BFGS: 6 15:53:40 -705.859803 18.565404 BFGS: 7 15:53:40 -706.709209 19.276863 BFGS: 8 15:53:41 -707.894084 20.816583 BFGS: 9 15:53:43 -709.529059 18.696650 BFGS: 10 15:53:44 -711.344886 13.192461 BFGS: 11 15:53:45 -712.746987 15.660712 BFGS: 12 15:53:45 -714.090465 10.454479 BFGS: 13 15:53:47 -716.835578 15.136839 BFGS: 14 15:53:47 -720.621586 13.277393 BFGS: 15 15:53:48 -725.286655 16.620345 BFGS: 16 15:53:49 -730.141703 21.350145 BFGS: 17 15:53:49 -734.881049 29.364125 BFGS: 18 15:53:50 -738.454936 32.093559 BFGS: 19 15:53:50 -742.465889 29.504141 BFGS: 20 15:53:51 -747.719794 28.873326 BFGS: 21 15:53:51 -753.354392 28.359441 BFGS: 22 15:53:51 -759.166610 26.764237 BFGS: 23 15:53:52 -764.779449 28.096660 BFGS: 24 15:53:53 -771.070480 34.926767 BFGS: 25 15:53:53 -777.200997 46.855407 BFGS: 26 15:53:54 -783.405092 49.699470 BFGS: 27 15:53:55 -790.492268 59.699801 BFGS: 28 15:53:57 -798.135677 72.026270 BFGS: 29 15:53:58 -806.553603 81.627695 BFGS: 30 15:53:58 -815.618251 75.133273 BFGS: 31 15:53:58 -825.403275 69.917442 BFGS: 32 15:53:58 -835.038066 54.579131 BFGS: 33 15:53:59 -846.423623 49.799434 BFGS: 34 15:53:59 -858.234409 61.978948 BFGS: 35 15:54:00 -870.059604 56.799489 BFGS: 36 15:54:01 -881.224355 62.399860 BFGS: 37 15:54:01 -892.923458 56.593231 BFGS: 38 15:54:01 -905.892988 51.215715 BFGS: 39 15:54:02 -918.315983 44.300533 BFGS: 40 15:54:02 -930.472524 42.247458 BFGS: 41 15:54:02 -942.482603 45.254257 BFGS: 42 15:54:03 -952.903881 50.051811 BFGS: 43 15:54:03 -962.504942 58.028461 BFGS: 44 15:54:03 -972.566589 64.312064 BFGS: 45 15:54:03 -983.139172 78.405043 BFGS: 46 15:54:04 -993.316549 83.115647 BFGS: 47 15:54:04 -1000.670700 89.136132 BFGS: 48 15:54:04 -1014.300195 92.817489 BFGS: 49 15:54:05 -1027.987944 87.530262 BFGS: 50 15:54:05 -1041.331029 90.871216 BFGS: 51 15:54:05 -1053.906873 88.141994 BFGS: 52 15:54:06 -1066.062879 74.913312 BFGS: 53 15:54:06 -1078.036982 63.388639 BFGS: 54 15:54:07 -1089.548923 72.697611 BFGS: 55 15:54:07 -1100.623450 80.469233 BFGS: 56 15:54:07 -1112.351324 92.203613 BFGS: 57 15:54:08 -1125.732627 109.818093 BFGS: 58 15:54:08 -1138.177567 102.637947 BFGS: 59 15:54:08 -1147.742442 116.385354 BFGS: 60 15:54:09 -1161.906540 109.772368 BFGS: 61 15:54:09 -1175.898414 108.293032 BFGS: 62 15:54:10 -1190.005372 104.238853 BFGS: 63 15:54:10 -1203.518539 95.555122 BFGS: 64 15:54:10 -1216.780609 93.060557 BFGS: 65 15:54:11 -1229.891566 85.769197 BFGS: 66 15:54:11 -1242.939238 83.004649 BFGS: 67 15:54:12 -1255.967886 88.380034 BFGS: 68 15:54:12 -1269.329077 89.324976 BFGS: 69 15:54:13 -1282.624172 97.518527 BFGS: 70 15:54:13 -1299.507298 84.988573 BFGS: 71 15:54:13 -1315.864642 86.054971 BFGS: 72 15:54:14 -1331.486840 78.472675 BFGS: 73 15:54:14 -1351.670991 66.155046 BFGS: 74 15:54:14 -1369.389494 69.788677 BFGS: 75 15:54:15 -1385.337631 62.826143 BFGS: 76 15:54:15 -1398.583957 56.925838 BFGS: 77 15:54:15 -1411.451655 48.243661 BFGS: 78 15:54:16 -1424.727488 40.331970 BFGS: 79 15:54:16 -1438.530141 35.352167 BFGS: 80 15:54:16 -1451.852980 36.052424 BFGS: 81 15:54:17 -1464.752119 39.553819 BFGS: 82 15:54:17 -1476.514405 42.442756 BFGS: 83 15:54:17 -1485.295350 42.959274 BFGS: 84 15:54:18 -1498.147246 44.064850 BFGS: 85 15:54:18 -1509.604427 42.585287 BFGS: 86 15:54:19 -1519.848070 45.290264 BFGS: 87 15:54:19 -1529.788868 46.450674 BFGS: 88 15:54:19 -1539.980694 52.783728 BFGS: 89 15:54:19 -1551.509375 55.974706 BFGS: 90 15:54:20 -1563.392046 59.997995 BFGS: 91 15:54:20 -1575.031744 66.770205 BFGS: 92 15:54:21 -1585.442997 67.839895 BFGS: 93 15:54:21 -1594.581253 69.784636 BFGS: 94 15:54:22 -1604.238865 70.113430 BFGS: 95 15:54:22 -1614.111820 69.882863 BFGS: 96 15:54:22 -1624.068152 69.060434 BFGS: 97 15:54:23 -1633.263200 69.232748 BFGS: 98 15:54:23 -1643.264591 66.272246 BFGS: 99 15:54:23 -1652.705177 63.078443 BFGS: 100 15:54:24 -1662.845541 65.896072 BFGS: 101 15:54:24 -1672.879532 58.854722 BFGS: 102 15:54:25 -1682.162610 52.628420 BFGS: 103 15:54:25 -1689.207049 47.934923 BFGS: 104 15:54:26 -1697.450632 50.202749 BFGS: 105 15:54:26 -1703.370513 53.731963 BFGS: 106 15:54:26 -1711.585030 51.238695 BFGS: 107 15:54:27 -1719.179345 47.686054 BFGS: 108 15:54:27 -1726.920757 47.354749 BFGS: 109 15:54:27 -1734.609109 46.855425 BFGS: 110 15:54:28 -1741.736795 45.589496 BFGS: 111 15:54:28 -1748.765290 43.376054 BFGS: 112 15:54:29 -1755.512356 44.221988 BFGS: 113 15:54:29 -1762.300002 47.345853 BFGS: 114 15:54:29 -1769.057196 48.662067 BFGS: 115 15:54:30 -1777.239714 54.898570 BFGS: 116 15:54:30 -1786.227884 48.651791 BFGS: 117 15:54:30 -1795.896061 40.604141 BFGS: 118 15:54:31 -1804.690119 41.209721 BFGS: 119 15:54:31 -1813.345171 41.987750 BFGS: 120 15:54:32 -1823.533809 38.123021 BFGS: 121 15:54:32 -1833.885922 36.502301 BFGS: 122 15:54:32 -1843.540869 33.905487 BFGS: 123 15:54:33 -1850.981712 31.736660 BFGS: 124 15:54:33 -1856.194438 46.008829 BFGS: 125 15:54:33 -1864.544084 47.533225 BFGS: 126 15:54:34 -1873.233632 33.188441 BFGS: 127 15:54:34 -1880.527190 27.891554 BFGS: 128 15:54:34 -1887.804982 30.352731 BFGS: 129 15:54:35 -1895.298482 28.909804 BFGS: 130 15:54:35 -1902.272449 31.392361 BFGS: 131 15:54:36 -1909.083880 33.641262 BFGS: 132 15:54:36 -1916.198428 32.181201 BFGS: 133 15:54:37 -1923.262435 34.217095 BFGS: 134 15:54:37 -1930.077544 32.709986 BFGS: 135 15:54:37 -1935.991733 31.353041 BFGS: 136 15:54:38 -1941.267772 31.217646 BFGS: 137 15:54:38 -1946.025299 30.568670 BFGS: 138 15:54:39 -1950.223901 32.574607 BFGS: 139 15:54:39 -1954.003576 34.501667 BFGS: 140 15:54:39 -1957.891118 35.619819 BFGS: 141 15:54:40 -1963.002571 36.161659 BFGS: 142 15:54:40 -1967.574530 36.049525 BFGS: 143 15:54:40 -1973.983070 34.090410 BFGS: 144 15:54:41 -1978.973436 25.821950 BFGS: 145 15:54:41 -1984.168374 35.159456 BFGS: 146 15:54:42 -1988.604957 26.289454 BFGS: 147 15:54:42 -1994.054413 21.714408 BFGS: 148 15:54:43 -1998.681479 24.825532 BFGS: 149 15:54:43 -2003.281009 26.432124 BFGS: 150 15:54:43 -2007.532085 27.301519 BFGS: 151 15:54:44 -2011.559619 29.769478 BFGS: 152 15:54:44 -2016.030125 33.471513 BFGS: 153 15:54:44 -2018.799297 40.891350 BFGS: 154 15:54:44 -2022.191082 42.260655 BFGS: 155 15:54:45 -2023.531324 37.482412 BFGS: 156 15:54:45 -2024.891850 52.354873 BFGS: 157 15:54:45 -2027.978836 38.821609 BFGS: 158 15:54:45 -2029.559495 44.300481 BFGS: 159 15:54:46 -2032.404581 30.209597 BFGS: 160 15:54:46 -2026.474495 45.522705 BFGS: 161 15:54:47 -2032.581941 30.299316 BFGS: 162 15:54:47 -2035.989618 29.973750 BFGS: 163 15:54:47 -2037.748231 34.111347 BFGS: 164 15:54:48 -2035.155354 36.065960 BFGS: 165 15:54:48 -2038.998467 31.318576 BFGS: 166 15:54:48 -2039.537361 32.933519 BFGS: 167 15:54:49 -2037.326107 39.209586 BFGS: 168 15:54:49 -2035.255968 52.397533 BFGS: 169 15:54:49 -2039.519231 43.826511 BFGS: 170 15:54:50 -2041.018437 39.359496 BFGS: 171 15:54:50 -2042.383507 37.043336 BFGS: 172 15:54:50 -2042.836183 31.473924 BFGS: 173 15:54:51 -2043.662764 36.923655 BFGS: 174 15:54:51 -2045.085832 32.710344 BFGS: 175 15:54:52 -2044.721311 34.658807 BFGS: 176 15:54:52 -2045.849198 43.551906 BFGS: 177 15:54:53 -2050.070944 25.758689 BFGS: 178 15:54:53 -2053.133185 27.497790 BFGS: 179 15:54:53 -2056.030387 22.688671 BFGS: 180 15:54:54 -2059.205166 20.324300 BFGS: 181 15:54:54 -2061.914897 18.251622 BFGS: 182 15:54:55 -2064.069700 18.371873 BFGS: 183 15:54:55 -2065.937381 22.574367 BFGS: 184 15:54:56 -2066.565303 28.553799 BFGS: 185 15:54:56 -2069.976278 29.063792 BFGS: 186 15:54:56 -2071.391301 21.456813 BFGS: 187 15:54:57 -2072.221593 32.655741 BFGS: 188 15:54:57 -2071.426649 28.304326 BFGS: 189 15:54:57 -2072.405574 22.343175 BFGS: 190 15:54:58 -2069.870551 41.021990 BFGS: 191 15:54:58 -2072.781241 36.457043 BFGS: 192 15:54:59 -2073.788857 26.408590 BFGS: 193 15:54:59 -2072.862375 27.011434 BFGS: 194 15:55:00 -2072.305544 39.668671 BFGS: 195 15:55:00 -2075.290948 23.226398 BFGS: 196 15:55:01 -2073.132061 55.899680 BFGS: 197 15:55:01 -2070.201117 45.134082 BFGS: 198 15:55:02 -2074.144943 24.049105 BFGS: 199 15:55:02 -2074.979211 21.693593 BFGS: 200 15:55:02 -2074.766582 32.388515 BFGS: 201 15:55:03 -2075.379304 26.423476 BFGS: 202 15:55:03 -2075.539454 24.123332 BFGS: 203 15:55:03 -2077.405282 24.345601 BFGS: 204 15:55:04 -2078.868897 16.914642 BFGS: 205 15:55:04 -2079.679397 22.602480 BFGS: 206 15:55:04 -2080.004070 20.235466 BFGS: 207 15:55:05 -2078.214808 32.730522 BFGS: 208 15:55:05 -2080.542886 22.701365 BFGS: 209 15:55:05 -2082.290025 15.278170 BFGS: 210 15:55:05 -2082.374260 20.667186 BFGS: 211 15:55:06 -2083.819417 12.384563 BFGS: 212 15:55:06 -2083.055502 21.278227 BFGS: 213 15:55:06 -2085.690982 12.754373 BFGS: 214 15:55:07 -2085.368859 16.379324 BFGS: 215 15:55:07 -2088.769173 11.801067 BFGS: 216 15:55:07 -2091.790947 14.059764 BFGS: 217 15:55:08 -2094.642631 17.041795 BFGS: 218 15:55:08 -2097.474341 20.600774 BFGS: 219 15:55:09 -2100.458530 24.681060 BFGS: 220 15:55:09 -2103.604230 28.623109 BFGS: 221 15:55:09 -2106.720027 34.217106 BFGS: 222 15:55:10 -2110.070024 38.598903 BFGS: 223 15:55:10 -2113.289767 43.478586 BFGS: 224 15:55:11 -2116.688488 47.457787 BFGS: 225 15:55:11 -2120.652064 49.141901 BFGS: 226 15:55:12 -2124.981408 47.677813 BFGS: 227 15:55:12 -2129.787039 50.039861 BFGS: 228 15:55:12 -2135.307069 49.142564 BFGS: 229 15:55:13 -2141.190756 49.143504 BFGS: 230 15:55:13 -2147.408489 47.331316 BFGS: 231 15:55:13 -2154.897747 42.452539 BFGS: 232 15:55:14 -2162.337357 43.584672 BFGS: 233 15:55:14 -2170.765015 43.853250 BFGS: 234 15:55:14 -2180.789584 44.212795 BFGS: 235 15:55:15 -2190.155694 43.222071 BFGS: 236 15:55:15 -2198.528117 34.020371 BFGS: 237 15:55:15 -2204.258814 26.466498 BFGS: 238 15:55:15 -2206.743980 54.759819 BFGS: 239 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16:00:21 -3092.705318 65.254638 BFGS: 1048 16:00:21 -3092.834818 65.531152 BFGS: 1049 16:00:22 -3092.965150 65.815212 BFGS: 1050 16:00:22 -3093.095869 66.097380 BFGS: 1051 16:00:22 -3093.227364 66.384301 BFGS: 1052 16:00:23 -3093.359482 66.666056 BFGS: 1053 16:00:23 -3093.491996 66.949643 BFGS: 1054 16:00:24 -3093.625216 67.236423 BFGS: 1055 16:00:24 -3093.759211 67.522752 BFGS: 1056 16:00:24 -3093.893758 67.811083 BFGS: 1057 16:00:25 -3094.029439 68.098916 BFGS: 1058 16:00:25 -3094.165492 68.388337 BFGS: 1059 16:00:25 -3094.302535 68.674036 BFGS: 1060 16:00:26 -3094.440560 68.966878 BFGS: 1061 16:00:26 -3094.579584 69.254545 BFGS: 1062 16:00:26 -3094.719410 69.544763 BFGS: 1063 16:00:27 -3094.860089 69.828506 BFGS: 1064 16:00:27 -3095.001773 70.122185 BFGS: 1065 16:00:28 -3095.144810 70.407581 BFGS: 1066 16:00:28 -3095.288463 70.696633 BFGS: 1067 16:00:28 -3095.433233 70.981026 BFGS: 1068 16:00:28 -3095.579012 71.270193 BFGS: 1069 16:00:29 -3095.726196 71.554771 BFGS: 1070 16:00:29 -3095.874279 71.840193 BFGS: 1071 16:00:29 -3096.023433 72.124105 BFGS: 1072 16:00:30 -3096.173677 72.407454 BFGS: 1073 16:00:30 -3096.324940 72.693545 BFGS: 1074 16:00:31 -3096.477351 72.973801 BFGS: 1075 16:00:31 -3096.630935 73.259558 BFGS: 1076 16:00:31 -3096.785267 73.537115 BFGS: 1077 16:00:32 -3096.940643 73.820536 BFGS: 1078 16:00:32 -3097.097064 74.096025 BFGS: 1079 16:00:33 -3097.254633 74.377148 BFGS: 1080 16:00:33 -3097.413217 74.650139 BFGS: 1081 16:00:34 -3097.573068 74.933436 BFGS: 1082 16:00:34 -3097.733812 75.202649 BFGS: 1083 16:00:35 -3097.895691 75.485084 BFGS: 1084 16:00:35 -3098.058454 75.752707 BFGS: 1085 16:00:36 -3098.222345 76.036046 BFGS: 1086 16:00:36 -3098.386797 76.301465 BFGS: 1087 16:00:37 -3098.552544 76.581898 BFGS: 1088 16:00:37 -3098.718985 76.848469 BFGS: 1089 16:00:38 -3098.886247 77.127144 BFGS: 1090 16:00:38 -3099.054218 77.394165 BFGS: 1091 16:00:39 -3099.222954 77.671541 BFGS: 1092 16:00:39 -3099.392387 77.935205 BFGS: 1093 16:00:40 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-3467.811334 12.605339 BFGS: 1877 16:06:04 -3468.073474 12.707272 BFGS: 1878 16:06:04 -3468.334778 12.535162 BFGS: 1879 16:06:05 -3468.594968 12.490603 BFGS: 1880 16:06:05 -3468.857550 12.292989 BFGS: 1881 16:06:06 -3469.117844 12.162141 BFGS: 1882 16:06:06 -3469.382872 11.936281 BFGS: 1883 16:06:07 -3469.644954 11.801814 BFGS: 1884 16:06:07 -3469.913574 11.600563 BFGS: 1885 16:06:07 -3470.174621 11.356574 BFGS: 1886 16:06:08 -3470.447324 11.370119 BFGS: 1887 16:06:09 -3470.707048 11.313143 BFGS: 1888 16:06:09 -3470.986960 11.226509 BFGS: 1889 16:06:10 -3471.244338 11.006064 BFGS: 1890 16:06:10 -3471.530238 10.809395 BFGS: 1891 16:06:11 -3471.784782 10.448400 BFGS: 1892 16:06:11 -3472.063592 10.382080 BFGS: 1893 16:06:11 -3472.315294 10.381508 BFGS: 1894 16:06:11 -3472.579971 10.324317 BFGS: 1895 16:06:12 -3472.828015 10.297180 BFGS: 1896 16:06:12 -3473.078323 10.156232 BFGS: 1897 16:06:12 -3473.320925 10.097637 BFGS: 1898 16:06:13 -3473.559321 9.883522 BFGS: 1899 16:06:13 -3473.793007 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16:06:34 -3480.063284 5.386559 BFGS: 1948 16:06:34 -3480.176033 7.234638 BFGS: 1949 16:06:34 -3480.279482 8.843560 BFGS: 1950 16:06:35 -3480.370634 9.922213 BFGS: 1951 16:06:35 -3480.476017 10.419824 BFGS: 1952 16:06:36 -3480.613674 11.050123 BFGS: 1953 16:06:36 -3480.734815 12.456911 BFGS: 1954 16:06:37 -3480.951616 14.662154 BFGS: 1955 16:06:37 -3481.209043 11.599749 BFGS: 1956 16:06:38 -3481.560854 11.270081 BFGS: 1957 16:06:38 -3481.883031 6.365980 BFGS: 1958 16:06:39 -3482.054177 5.428377 BFGS: 1959 16:06:39 -3482.186963 4.890082 BFGS: 1960 16:06:40 -3482.305290 5.748187 BFGS: 1961 16:06:41 -3482.455648 6.897580 BFGS: 1962 16:06:41 -3482.571909 5.889134 BFGS: 1963 16:06:41 -3482.670252 6.624318 BFGS: 1964 16:06:42 -3482.768037 6.464917 BFGS: 1965 16:06:42 -3482.866304 5.816526 BFGS: 1966 16:06:42 -3482.968048 5.760758 BFGS: 1967 16:06:42 -3483.071108 5.894646 BFGS: 1968 16:06:43 -3483.176060 6.285085 BFGS: 1969 16:06:43 -3483.282292 6.540832 BFGS: 1970 16:06:43 -3483.388781 6.822805 BFGS: 1971 16:06:44 -3483.496205 7.036179 BFGS: 1972 16:06:44 -3483.603470 7.225656 BFGS: 1973 16:06:45 -3483.711225 7.379134 BFGS: 1974 16:06:45 -3483.818661 7.526793 BFGS: 1975 16:06:45 -3483.926092 7.641834 BFGS: 1976 16:06:46 -3484.033418 7.883342 BFGS: 1977 16:06:46 -3484.140867 8.273433 BFGS: 1978 16:06:46 -3484.248784 8.683829 BFGS: 1979 16:06:47 -3484.403845 9.060282 BFGS: 1980 16:06:47 -3484.651282 9.429096 BFGS: 1981 16:06:47 -3484.902892 9.870362 BFGS: 1982 16:06:48 -3485.158084 10.322723 BFGS: 1983 16:06:48 -3485.423495 10.781803 BFGS: 1984 16:06:48 -3485.707870 11.245565 BFGS: 1985 16:06:49 -3486.022439 11.699153 BFGS: 1986 16:06:49 -3486.381202 12.166290 BFGS: 1987 16:06:49 -3486.798872 12.725394 BFGS: 1988 16:06:50 -3487.298752 14.340768 BFGS: 1989 16:06:50 -3487.893039 15.309266 BFGS: 1990 16:06:51 -3488.214174 19.764001 BFGS: 1991 16:06:51 -3489.128492 17.199438 BFGS: 1992 16:06:51 -3489.071670 26.024689 BFGS: 1993 16:06:52 -3491.268814 21.422967 BFGS: 1994 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-3509.876508 19.519288 BFGS: 2018 16:07:00 -3510.523245 20.795368 BFGS: 2019 16:07:00 -3511.182397 21.744896 BFGS: 2020 16:07:01 -3511.841312 22.803902 BFGS: 2021 16:07:01 -3512.512735 23.753296 BFGS: 2022 16:07:02 -3513.178645 24.661454 BFGS: 2023 16:07:02 -3513.864050 25.583948 BFGS: 2024 16:07:03 -3514.531181 26.344342 BFGS: 2025 16:07:03 -3515.226569 27.244714 BFGS: 2026 16:07:04 -3515.894987 27.847648 BFGS: 2027 16:07:04 -3516.592738 28.750067 BFGS: 2028 16:07:04 -3517.263691 29.145762 BFGS: 2029 16:07:05 -3517.950879 30.034625 BFGS: 2030 16:07:05 -3518.629736 30.296155 BFGS: 2031 16:07:05 -3519.307378 31.036277 BFGS: 2032 16:07:06 -3519.985501 31.194740 BFGS: 2033 16:07:06 -3520.664185 31.764138 BFGS: 2034 16:07:06 -3521.328298 31.828925 BFGS: 2035 16:07:07 -3522.013768 32.126500 BFGS: 2036 16:07:08 -3522.659290 32.159370 BFGS: 2037 16:07:09 -3523.285089 32.084634 BFGS: 2038 16:07:09 -3523.864518 32.107390 BFGS: 2039 16:07:10 -3524.420241 31.739122 BFGS: 2040 16:07:10 -3524.934606 31.686731 BFGS: 2041 16:07:11 -3525.430705 31.201094 BFGS: 2042 16:07:12 -3525.899505 30.979820 BFGS: 2043 16:07:12 -3526.347537 30.541382 BFGS: 2044 16:07:13 -3526.779716 30.276299 BFGS: 2045 16:07:13 -3527.192085 30.187964 BFGS: 2046 16:07:14 -3527.593706 30.255509 BFGS: 2047 16:07:14 -3527.977850 30.072098 BFGS: 2048 16:07:15 -3528.352940 30.069628 BFGS: 2049 16:07:15 -3528.713693 29.863166 BFGS: 2050 16:07:16 -3529.065554 29.737744 BFGS: 2051 16:07:16 -3529.406855 29.558703 BFGS: 2052 16:07:16 -3529.738837 29.331975 BFGS: 2053 16:07:17 -3530.061731 29.166339 BFGS: 2054 16:07:17 -3530.376937 28.884237 BFGS: 2055 16:07:18 -3530.683110 28.692818 BFGS: 2056 16:07:18 -3530.983847 28.428913 BFGS: 2057 16:07:19 -3531.274837 28.164434 BFGS: 2058 16:07:19 -3531.562351 27.941427 BFGS: 2059 16:07:20 -3531.840156 27.632285 BFGS: 2060 16:07:20 -3532.115491 27.419783 BFGS: 2061 16:07:21 -3532.381985 27.101244 BFGS: 2062 16:07:21 -3532.646248 26.880748 BFGS: 2063 16:07:22 -3532.902861 26.568281 BFGS: 2064 16:07:22 -3533.157235 26.337588 BFGS: 2065 16:07:22 -3533.405421 26.035400 BFGS: 2066 16:07:23 -3533.650730 25.799197 BFGS: 2067 16:07:23 -3533.891216 25.504776 BFGS: 2068 16:07:23 -3534.128561 25.266354 BFGS: 2069 16:07:24 -3534.362105 24.976193 BFGS: 2070 16:07:25 -3534.591899 24.745413 BFGS: 2071 16:07:26 -3534.819334 24.459724 BFGS: 2072 16:07:26 -3535.042878 24.234392 BFGS: 2073 16:07:27 -3535.264664 23.948738 BFGS: 2074 16:07:28 -3535.482563 23.731921 BFGS: 2075 16:07:28 -3535.699468 23.450613 BFGS: 2076 16:07:29 -3535.912404 23.240248 BFGS: 2077 16:07:30 -3536.124099 22.966581 BFGS: 2078 16:07:30 -3536.332404 22.757780 BFGS: 2079 16:07:32 -3536.540115 22.495468 BFGS: 2080 16:07:32 -3536.744512 22.281925 BFGS: 2081 16:07:32 -3536.948194 22.033880 BFGS: 2082 16:07:33 -3537.148974 21.820919 BFGS: 2083 16:07:33 -3537.349028 21.581998 BFGS: 2084 16:07:33 -3537.546288 21.358208 BFGS: 2085 16:07:34 -3537.742958 21.135606 BFGS: 2086 16:07:34 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-3648.074754 10.956286 BFGS: 9937 16:39:39 -3648.074754 10.956286 BFGS: 9938 16:39:40 -3648.074754 10.956286 BFGS: 9939 16:39:40 -3648.074754 10.956286 BFGS: 9940 16:39:40 -3648.074754 10.956286 BFGS: 9941 16:39:41 -3648.074754 10.956286 BFGS: 9942 16:39:41 -3648.074754 10.956286 BFGS: 9943 16:39:41 -3648.074754 10.956286 BFGS: 9944 16:39:41 -3648.074754 10.956286 BFGS: 9945 16:39:41 -3648.074754 10.956286 BFGS: 9946 16:39:42 -3648.074754 10.956286 BFGS: 9947 16:39:42 -3648.074754 10.956286 BFGS: 9948 16:39:42 -3648.074754 10.956286 BFGS: 9949 16:39:42 -3648.074754 10.956286 BFGS: 9950 16:39:42 -3648.074754 10.956286 BFGS: 9951 16:39:43 -3648.074754 10.956286 BFGS: 9952 16:39:43 -3648.074754 10.956286 BFGS: 9953 16:39:43 -3648.074754 10.956286 BFGS: 9954 16:39:44 -3648.074754 10.956286 BFGS: 9955 16:39:44 -3648.074754 10.956286 BFGS: 9956 16:39:44 -3648.074754 10.956286 BFGS: 9957 16:39:44 -3648.074754 10.956286 BFGS: 9958 16:39:45 -3648.074754 10.956286 BFGS: 9959 16:39:45 -3648.074754 10.956286 BFGS: 9960 16:39:45 -3648.074754 10.956286 BFGS: 9961 16:39:45 -3648.074754 10.956286 BFGS: 9962 16:39:45 -3648.074754 10.956286 BFGS: 9963 16:39:46 -3648.074754 10.956286 BFGS: 9964 16:39:46 -3648.074754 10.956286 BFGS: 9965 16:39:46 -3648.074754 10.956286 BFGS: 9966 16:39:47 -3648.074754 10.956286 BFGS: 9967 16:39:47 -3648.074754 10.956286 BFGS: 9968 16:39:47 -3648.074754 10.956286 BFGS: 9969 16:39:47 -3648.074754 10.956286 BFGS: 9970 16:39:47 -3648.074754 10.956286 BFGS: 9971 16:39:48 -3648.074754 10.956286 BFGS: 9972 16:39:48 -3648.074754 10.956286 BFGS: 9973 16:39:48 -3648.074754 10.956286 BFGS: 9974 16:39:48 -3648.074754 10.956286 BFGS: 9975 16:39:48 -3648.074754 10.956286 BFGS: 9976 16:39:49 -3648.074754 10.956286 BFGS: 9977 16:39:49 -3648.074754 10.956286 BFGS: 9978 16:39:49 -3648.074754 10.956286 BFGS: 9979 16:39:50 -3648.074754 10.956286 BFGS: 9980 16:39:50 -3648.074754 10.956286 BFGS: 9981 16:39:50 -3648.074754 10.956286 BFGS: 9982 16:39:50 -3648.074754 10.956286 BFGS: 9983 16:39:50 -3648.074754 10.956286 BFGS: 9984 16:39:50 -3648.074754 10.956286 BFGS: 9985 16:39:51 -3648.074754 10.956286 BFGS: 9986 16:39:51 -3648.074754 10.956286 BFGS: 9987 16:39:51 -3648.074754 10.956286 BFGS: 9988 16:39:51 -3648.074754 10.956286 BFGS: 9989 16:39:51 -3648.074754 10.956286 BFGS: 9990 16:39:51 -3648.074754 10.956286 BFGS: 9991 16:39:51 -3648.074754 10.956286 BFGS: 9992 16:39:52 -3648.074754 10.956286 BFGS: 9993 16:39:52 -3648.074754 10.956286 BFGS: 9994 16:39:52 -3648.074754 10.956286 BFGS: 9995 16:39:52 -3648.074754 10.956286 BFGS: 9996 16:39:52 -3648.074754 10.956286 BFGS: 9997 16:39:52 -3648.074754 10.956286 BFGS: 9998 16:39:52 -3648.074754 10.956286 BFGS: 9999 16:39:53 -3648.074754 10.956286 BFGS: 10000 16:39:53 -3648.074754 10.956286 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 11.528865748016422 eV/Angstrom Maximum stress component: 0.13106404184332124 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 = [[0.68155816 0.76007063 0.35289926] [0.31844184 0.26007063 0.64710074] [0.18300269 0.60971123 0.472268 ] [0.81699731 0.10971123 0.527732 ] [0.556852 0.49962413 0.28948271] [0.443148 0.99962413 0.71051729] [0.73111463 0.37805414 0.36246543] [0.26888537 0.87805414 0.63753457] [0.23314052 0.13816848 0.30229182] [0.76685948 0.63816848 0.69770818] [0.21344772 0.85882025 0.38167985] [0.78655228 0.35882025 0.61832015] [0.23113077 0.25163908 0.4476177 ] [0.76886923 0.75163908 0.5523823 ] [0.48142579 0.00261528 0.46942267] [0.51857421 0.50261528 0.53057733] [0.36269012 0.68349305 0.45706817] [0.63730988 0.18349305 0.54293183] [0.29969321 0.79790305 0.28062921] [0.70030679 0.29790305 0.71937079] [0.41921198 0.23756107 0.30330522] [0.58078802 0.73756107 0.69669478] [0.49250141 0.91043498 0.34574008] [0.50749859 0.41043498 0.65425992] [0.60322718 0.71058188 0.45106787] [0.39677282 0.21058188 0.54893213] [0.72200831 0.43579628 0.48805167] [0.27799169 0.93579628 0.51194833] [0.40782714 0.33117031 0.43609543] [0.59217286 0.83117031 0.56390457] [0.42806571 0.58322047 0.35629009] [0.57193429 0.08322047 0.64370991] [0.65543223 0.0651309 0.42855336] [0.34456777 0.5651309 0.57144664] [0.60515985 0.11853219 0.29128272] [0.39484015 0.61853219 0.70871728] [0.24606238 0.49435398 0.35477567] [0.75393762 0.99435398 0.64522433] [0.64677328 0.43518997 0.5816049 ] [0.35322672 0.93518997 0.4183951 ] [0.64888369 0.59394127 0.53513967] [0.35111631 0.09394127 0.46486033] [0.47167472 0.76129158 0.42774852] [0.52832528 0.26129158 0.57225148] [0.3969639 0.99524105 0.38547602] [0.6030361 0.49524105 0.61452398] [0.63213259 0.58953427 0.58400274] [0.36786741 0.08953427 0.41599726] [0.36478105 0.13676294 0.36649704] [0.63521895 0.63676294 0.63350296] [0.34332504 0.88026306 0.36649456] [0.65667496 0.38026306 0.63350544] [0.31718376 0.0212801 0.37446682] [0.68281624 0.5212801 0.62553318] [0.2970881 0.04538653 0.42188281] [0.7029119 0.54538653 0.57811719] [0.30474753 0.17141495 0.38915176] [0.69525247 0.67141495 0.61084824] [0.5422598 0.31080836 0.34706557] [0.4577402 0.81080836 0.65293443] [0.57229744 0.27848593 0.40111807] [0.42770256 0.77848593 0.59888193] [0.64604849 0.3284344 0.41445182] [0.35395151 0.8284344 0.58554818] [0.49630171 0.25103977 0.38883327] [0.50369829 0.75103977 0.61116673] [0.56268493 0.53535888 0.38357167] [0.43731507 0.03535888 0.61642833] [0.61578934 0.25535074 0.3664798 ] [0.38421066 0.75535074 0.6335202 ] [0.41700682 0.93671833 0.52978752] [0.58299318 0.43671833 0.47021248] [0.54390569 0.20381015 0.44064864] [0.45609431 0.70381015 0.55935136] [0.52455725 0.5012287 0.42816904] [0.47544275 0.0012287 0.57183096] [0.44226162 0.17267416 0.64071914] [0.55773838 0.67267416 0.35928086] [0.40657887 0.93353343 0.57801881] [0.59342113 0.43353343 0.42198119] [0.64361567 0.52004276 0.3999134 ] [0.35638433 0.02004276 0.6000866 ] [0.4669484 0.85189439 0.56833473] [0.5330516 0.35189439 0.43166527] [0.4759999 0.90116544 0.61671972] [0.5240001 0.40116544 0.38328028] [0.39383166 0.80030114 0.54596682] [0.60616834 0.30030114 0.45403318] [0.5446932 0.30230494 0.4805276 ] [0.4553068 0.80230494 0.5194724 ] [0.44292628 0.12745916 0.38833127] [0.55707372 0.62745916 0.61166873] [0.40116442 0.90396294 0.62661773] [0.59883558 0.40396294 0.37338227] [0.4784361 0.60741299 0.59857679] [0.5215639 0.10741299 0.40142321] [0.45203885 0.66655031 0.63740827] [0.54796115 0.16655031 0.36259173] [0.59056225 0.3436501 0.5987311 ] [0.40943775 0.8436501 0.4012689 ] [0.50574532 0.23906435 0.51508514] [0.49425468 0.73906435 0.48491486] [0.64174749 0.50720633 0.66535087] [0.35825251 0.00720633 0.33464913] [0.32932756 0.27992628 0.35589664] [0.67067244 0.77992628 0.64410336]] cellpar = Cell([[7.785097124714656, 3.188163787094636e-17, 0.24620081046691783], [-5.0006957213816366e-17, 3.8756595180998334, 9.820681698010465e-17], [-3.167341772567458, 1.3910736434547985e-16, 11.205818984479558]]) forces = [[ 1.52788502e+00 2.79276018e+00 2.13283405e+00] [-1.52788502e+00 2.79276018e+00 -2.13283405e+00] [ 1.94439335e+00 -7.20622386e+00 -3.87866408e-01] [-1.94439335e+00 -7.20622386e+00 3.87866408e-01] [-4.93042331e-01 3.46906826e+00 1.61986776e+00] [ 4.93042331e-01 3.46906826e+00 -1.61986776e+00] [ 6.28906943e+00 3.37390333e+00 3.29418905e+00] [-6.28906943e+00 3.37390333e+00 -3.29418905e+00] [-2.20257253e+00 4.52131418e+00 -1.42158921e+00] [ 2.20257253e+00 4.52131418e+00 1.42158921e+00] [ 1.98398059e+00 6.75050971e+00 -1.67550661e+00] [-1.98398059e+00 6.75050971e+00 1.67550661e+00] [ 1.94084264e+00 -2.00141846e+00 8.17790549e-01] [-1.94084264e+00 -2.00141846e+00 -8.17790549e-01] [ 1.15288657e+01 1.06521430e+00 4.57679118e+00] [-1.15288657e+01 1.06521430e+00 -4.57679118e+00] [-6.89083743e+00 -1.60739506e+00 2.84527141e+00] [ 6.89083743e+00 -1.60739506e+00 -2.84527141e+00] [ 4.42782351e+00 5.83006527e+00 -1.56245382e+00] [-4.42782351e+00 5.83006527e+00 1.56245382e+00] [-2.53250070e+00 5.96254065e+00 -7.24157894e-01] [ 2.53250070e+00 5.96254065e+00 7.24157894e-01] [ 7.05555338e-03 -3.94789372e+00 2.77353174e+00] [-7.05555338e-03 -3.94789372e+00 -2.77353174e+00] [-1.68969604e+00 7.50361090e+00 -1.37234320e+00] [ 1.68969604e+00 7.50361090e+00 1.37234320e+00] [-2.27674756e+00 2.34714299e+00 5.35720416e+00] [ 2.27674756e+00 2.34714299e+00 -5.35720416e+00] [ 4.77116106e+00 -1.00449648e+01 3.73035301e+00] [-4.77116106e+00 -1.00449648e+01 -3.73035301e+00] [-4.93577088e-01 -1.35692134e+00 2.10953879e+00] [ 4.93577088e-01 -1.35692134e+00 -2.10953879e+00] [ 8.43925599e-01 -4.41774893e+00 3.53350647e-01] [-8.43925599e-01 -4.41774893e+00 -3.53350647e-01] [-2.29336003e+00 2.04221561e+00 -1.64522256e+00] [ 2.29336003e+00 2.04221561e+00 1.64522256e+00] [ 3.32607789e+00 5.29446676e-01 -7.44083290e-01] [-3.32607789e+00 5.29446676e-01 7.44083290e-01] [ 6.44825811e+00 -4.10802703e+00 5.59118531e+00] [-6.44825811e+00 -4.10802703e+00 -5.59118531e+00] [-8.27802852e+00 2.56103418e+00 -1.57790717e-01] [ 8.27802852e+00 2.56103418e+00 1.57790717e-01] [ 4.71495132e+00 -7.35792105e+00 2.84844160e+00] [-4.71495132e+00 -7.35792105e+00 -2.84844160e+00] [ 2.42774646e+00 -1.55594700e+00 1.19041381e+00] [-2.42774646e+00 -1.55594700e+00 -1.19041381e+00] [ 1.13618113e+01 -6.54951861e+00 -5.36673639e+00] [-1.13618113e+01 -6.54951861e+00 5.36673639e+00] [-1.03164960e+01 -3.16516473e+00 -5.25108513e+00] [ 1.03164960e+01 -3.16516473e+00 5.25108513e+00] [-1.56489553e+00 2.74588523e+00 -1.45250976e+00] [ 1.56489553e+00 2.74588523e+00 1.45250976e+00] [-2.31669379e+00 6.38608731e+00 5.18543133e+00] [ 2.31669379e+00 6.38608731e+00 -5.18543133e+00] [ 8.40655182e+00 2.39925838e+00 1.18883008e+00] [-8.40655182e+00 2.39925838e+00 -1.18883008e+00] [-4.02256799e+00 -3.18195066e+00 2.53939295e+00] [ 4.02256799e+00 -3.18195066e+00 -2.53939295e+00] [-4.06900049e+00 -9.65026130e+00 3.60531792e+00] [ 4.06900049e+00 -9.65026130e+00 -3.60531792e+00] [ 1.87061061e+00 7.20113695e+00 1.23145201e+00] [-1.87061061e+00 7.20113695e+00 -1.23145201e+00] [-1.16828164e+00 3.89502073e-01 -2.29405741e+00] [ 1.16828164e+00 3.89502073e-01 2.29405741e+00] [ 1.91423358e+00 1.02632147e+01 -2.00391363e+00] [-1.91423358e+00 1.02632147e+01 2.00391363e+00] [ 2.72850400e+00 -8.17470669e+00 -7.58572646e-02] [-2.72850400e+00 -8.17470669e+00 7.58572646e-02] [ 2.18174483e+00 2.89068132e+00 7.48144162e-01] [-2.18174483e+00 2.89068132e+00 -7.48144162e-01] [-1.75909921e+00 -2.80638697e+00 8.91084008e-01] [ 1.75909921e+00 -2.80638697e+00 -8.91084008e-01] [ 4.46083451e+00 5.83136268e+00 3.31236874e+00] [-4.46083451e+00 5.83136268e+00 -3.31236874e+00] [-2.32103364e+00 2.86084222e+00 -3.88667703e+00] [ 2.32103364e+00 2.86084222e+00 3.88667703e+00] [ 3.01647009e+00 5.34615174e+00 2.99533688e+00] [-3.01647009e+00 5.34615174e+00 -2.99533688e+00] [-3.46391506e+00 -4.13131874e+00 -5.82839454e+00] [ 3.46391506e+00 -4.13131874e+00 5.82839454e+00] [ 9.53776775e-02 -3.34255469e+00 -4.46968496e-01] [-9.53776775e-02 -3.34255469e+00 4.46968496e-01] [ 9.78200151e-01 -5.04920082e+00 2.21357801e+00] [-9.78200151e-01 -5.04920082e+00 -2.21357801e+00] [ 3.29107006e+00 3.10444264e+00 6.74319125e+00] [-3.29107006e+00 3.10444264e+00 -6.74319125e+00] [-1.04602301e+01 -4.42428287e+00 -9.81000091e-01] [ 1.04602301e+01 -4.42428287e+00 9.81000091e-01] [-4.46106112e+00 -1.94020672e+00 -2.70629947e+00] [ 4.46106112e+00 -1.94020672e+00 2.70629947e+00] [-5.13479885e+00 -6.24997381e+00 -7.00585953e+00] [ 5.13479885e+00 -6.24997381e+00 7.00585953e+00] [-4.73122790e+00 -4.28664014e+00 8.75737483e-01] [ 4.73122790e+00 -4.28664014e+00 -8.75737483e-01] [-2.26167947e+00 5.89821597e+00 1.40483408e+00] [ 2.26167947e+00 5.89821597e+00 -1.40483408e+00] [ 1.83526270e+00 -6.07240550e+00 9.88581256e-01] [-1.83526270e+00 -6.07240550e+00 -9.88581256e-01] [-5.86345250e+00 8.06581270e+00 4.68996853e+00] [ 5.86345250e+00 8.06581270e+00 -4.68996853e+00] [-8.57204355e+00 -6.39084062e-01 -1.73061791e+00] [ 8.57204355e+00 -6.39084062e-01 1.73061791e+00] [ 8.58681935e+00 3.81277805e+00 -3.52828976e+00] [-8.58681935e+00 3.81277805e+00 3.52828976e+00] [ 7.41718662e-01 -2.67608056e+00 1.83768651e+00] [-7.41718662e-01 -2.67608056e+00 -1.83768651e+00]] stress = [-4.75242641e-02 1.31064042e-01 -3.86744718e-03 -8.78364902e-19 -6.45951110e-02 -8.06642013e-19] energy per atom = -34.41579956428952 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0