element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A5B14C2D2_mP92_14_5e_14e_2e_2e 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.0763', '0.72082317', '0.85794147', '144.6157', '0.14240789', '0.16129437', '0.28680157', '0.16204588', '0.8276423', '0.75222475', '0.34436474', '0.65727097', '0.81249068', '0.30400891', '0.33217953', '0.56264379', '0.29072559', '0.081543045', '0.61474637', '0.36832592', '0.59768261', '0.91763452', '0.28549229', '0.86873054', '0.70477492', '0.427551', '0.84963363', '0.96007349', '0.40855506', '0.33865701', '0.72870777', '0.34991714', '0.38238245', '0.52331203', '0.18759629', '0.39230016', '0.48399116', '0.2280826', '0.61296579', '0.65715502', '0.45917181', '0.64965826', '0.86227289', '0.18861503', '0.7696338', '0.86031947', '0.14489427', '0.94099834', '0.75363863', '0.040687397', '0.78651996', '0.59628441', '0.023652137', '0.22882645', '0.18253252', '0.20779507', '0.19058407', '0.26453624', '0.1028791', '0.049726636', '0.2472256', '0.31188425', '0.80822567', '0.81102296', '0.26033214', '0.18470001', '0.49896877', '0.23505165', '0.9548618', '0.54098355', '0.37239904', '0.11862733', '0.78697867'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.85759211 0.16129437 0.85560632] [0.83795412 0.8276423 0.40982113] [0.65563526 0.65727097 0.53187406] [0.69599109 0.33217953 0.74136512] [0.70927441 0.08154304 0.67597922] [0.63167408 0.59768261 0.4506914 ] [0.71450771 0.86873054 0.58071737] [0.572449 0.84963363 0.46747751] [0.59144494 0.33865701 0.67984729] [0.65008286 0.38238245 0.82660511] [0.81240371 0.39230016 0.70360513] [0.7719174 0.61296579 0.57092758] [0.54082819 0.64965826 0.59689892] [0.81138497 0.7696338 0.32829556] [0.85510573 0.94099834 0.39125564] [0.9593126 0.78651996 0.44440299] [0.97634786 0.22882645 0.84111962] [0.79220493 0.19058407 0.94325883] [0.8971209 0.04972664 0.8556535 ] [0.68811575 0.80822567 0.50086129] [0.73966786 0.18470001 0.76136337] [0.76494835 0.9548618 0.6940681 ] [0.62760096 0.11862733 0.58542037]] spacegroup = 14 cell = [[7.5924, 0, 0], [0, 9.4257, 0], [0.82417594738798, 0, 11.18838521404]] ========================================= Step Time Energy fmax BFGS: 0 07:06:17 -512.654822 89.102376 BFGS: 1 07:06:18 -538.263709 34.812815 BFGS: 2 07:06:19 -548.717661 30.603850 BFGS: 3 07:06:20 -549.298680 25.616594 BFGS: 4 07:06:21 -547.542547 31.648695 BFGS: 5 07:06:22 -547.850617 22.135151 BFGS: 6 07:06:22 -554.574308 15.396192 BFGS: 7 07:06:22 -557.804753 12.847215 BFGS: 8 07:06:23 -556.518937 24.199282 BFGS: 9 07:06:24 -561.847780 16.506814 BFGS: 10 07:06:25 -566.086876 12.932517 BFGS: 11 07:06:26 -570.409945 13.061546 BFGS: 12 07:06:27 -574.868141 15.990075 BFGS: 13 07:06:28 -579.559508 15.191918 BFGS: 14 07:06:29 -584.623534 11.630167 BFGS: 15 07:06:30 -583.928459 43.968143 BFGS: 16 07:06:30 -591.976970 15.903386 BFGS: 17 07:06:31 -599.703643 11.448299 BFGS: 18 07:06:32 -606.523682 12.112929 BFGS: 19 07:06:33 -613.136005 15.669556 BFGS: 20 07:06:34 -619.384150 21.683693 BFGS: 21 07:06:35 -623.294854 25.574488 BFGS: 22 07:06:35 -627.665675 26.342370 BFGS: 23 07:06:36 -628.050050 30.662856 BFGS: 24 07:06:36 -631.286901 20.234465 BFGS: 25 07:06:37 -632.793332 23.614350 BFGS: 26 07:06:38 -635.509329 23.874658 BFGS: 27 07:06:39 -638.156278 27.923367 BFGS: 28 07:06:41 -643.518638 17.559304 BFGS: 29 07:06:42 -649.824288 14.065908 BFGS: 30 07:06:43 -657.023290 15.127534 BFGS: 31 07:06:44 -664.126753 17.699062 BFGS: 32 07:06:45 -675.760365 13.010921 BFGS: 33 07:06:46 -686.238288 18.695817 BFGS: 34 07:06:47 -695.643617 23.630275 BFGS: 35 07:06:48 -705.504846 28.417419 BFGS: 36 07:06:49 -714.358250 41.298901 BFGS: 37 07:06:49 -724.371774 32.983894 BFGS: 38 07:06:49 -733.146668 25.606645 BFGS: 39 07:06:49 -746.464975 24.229136 BFGS: 40 07:06:49 -757.651140 23.059055 BFGS: 41 07:06:50 -768.772443 23.477867 BFGS: 42 07:06:51 -778.618217 27.054491 BFGS: 43 07:06:52 -787.888816 29.039768 BFGS: 44 07:06:52 -796.728045 32.945939 BFGS: 45 07:06:53 -804.359471 33.132068 BFGS: 46 07:06:54 -811.711251 31.669437 BFGS: 47 07:06:55 -818.935903 31.243188 BFGS: 48 07:06:56 -826.764979 35.839934 BFGS: 49 07:06:57 -833.830103 37.055026 BFGS: 50 07:06:59 -840.594309 37.831063 BFGS: 51 07:07:00 -847.284698 40.577139 BFGS: 52 07:07:02 -853.972785 42.622371 BFGS: 53 07:07:03 -860.601746 45.587766 BFGS: 54 07:07:04 -867.489286 48.813819 BFGS: 55 07:07:04 -874.653143 51.458115 BFGS: 56 07:07:05 -882.468078 52.662322 BFGS: 57 07:07:07 -890.741972 53.176424 BFGS: 58 07:07:09 -899.043565 51.851766 BFGS: 59 07:07:11 -906.880016 59.258651 BFGS: 60 07:07:12 -917.214702 60.283080 BFGS: 61 07:07:14 -925.572211 62.670643 BFGS: 62 07:07:14 -937.754991 65.875805 BFGS: 63 07:07:15 -949.742707 66.304781 BFGS: 64 07:07:16 -961.577287 65.637220 BFGS: 65 07:07:16 -974.172124 62.114613 BFGS: 66 07:07:17 -987.584135 58.477925 BFGS: 67 07:07:18 -998.590097 59.020680 BFGS: 68 07:07:19 -1010.220605 51.018268 BFGS: 69 07:07:20 -1020.299946 47.782980 BFGS: 70 07:07:21 -1029.867065 40.993586 BFGS: 71 07:07:22 -1039.589856 38.068301 BFGS: 72 07:07:23 -1048.907424 37.674086 BFGS: 73 07:07:25 -1059.077747 35.698389 BFGS: 74 07:07:26 -1069.380884 33.517308 BFGS: 75 07:07:28 -1079.949410 35.437875 BFGS: 76 07:07:29 -1091.016900 35.732316 BFGS: 77 07:07:31 -1101.481377 39.433101 BFGS: 78 07:07:32 -1112.047021 41.175280 BFGS: 79 07:07:33 -1123.075909 47.848261 BFGS: 80 07:07:34 -1133.725279 59.941997 BFGS: 81 07:07:35 -1144.932817 54.489927 BFGS: 82 07:07:37 -1155.365342 54.763966 BFGS: 83 07:07:39 -1164.510882 51.265565 BFGS: 84 07:07:41 -1172.984510 49.369147 BFGS: 85 07:07:42 -1180.912146 44.319419 BFGS: 86 07:07:44 -1188.323337 42.964099 BFGS: 87 07:07:44 -1197.692744 44.622791 BFGS: 88 07:07:45 -1206.976173 46.111189 BFGS: 89 07:07:46 -1216.254338 47.389189 BFGS: 90 07:07:47 -1227.224132 45.386863 BFGS: 91 07:07:48 -1243.089696 44.798796 BFGS: 92 07:07:48 -1263.568091 39.045934 BFGS: 93 07:07:49 -1277.820993 36.884301 BFGS: 94 07:07:50 -1293.259093 36.455967 BFGS: 95 07:07:51 -1305.471991 33.292463 BFGS: 96 07:07:52 -1317.992744 35.879098 BFGS: 97 07:07:52 -1329.799511 35.358418 BFGS: 98 07:07:53 -1342.255389 39.292669 BFGS: 99 07:07:54 -1355.228605 44.791782 BFGS: 100 07:07:55 -1366.248321 43.574912 BFGS: 101 07:07:56 -1375.422088 45.212553 BFGS: 102 07:07:57 -1384.633936 45.935574 BFGS: 103 07:07:58 -1393.451845 46.765825 BFGS: 104 07:07:59 -1404.577674 47.573298 BFGS: 105 07:08:00 -1418.283812 47.829113 BFGS: 106 07:08:01 -1431.136936 46.232509 BFGS: 107 07:08:02 -1445.232539 43.095111 BFGS: 108 07:08:03 -1457.019941 29.522676 BFGS: 109 07:08:04 -1467.048215 22.793951 BFGS: 110 07:08:05 -1471.029886 64.041578 BFGS: 111 07:08:06 -1476.578657 34.029316 BFGS: 112 07:08:08 -1485.252800 39.205357 BFGS: 113 07:08:08 -1492.261271 30.253933 BFGS: 114 07:08:09 -1498.193265 29.340816 BFGS: 115 07:08:10 -1504.091709 26.062064 BFGS: 116 07:08:11 -1509.736598 24.489000 BFGS: 117 07:08:11 -1515.126594 26.074071 BFGS: 118 07:08:13 -1520.907354 29.699055 BFGS: 119 07:08:13 -1526.688653 33.524287 BFGS: 120 07:08:14 -1532.430289 38.482652 BFGS: 121 07:08:15 -1537.878825 43.860474 BFGS: 122 07:08:16 -1543.014452 50.237710 BFGS: 123 07:08:17 -1548.053156 56.080253 BFGS: 124 07:08:18 -1553.069416 62.707963 BFGS: 125 07:08:19 -1558.064054 69.556952 BFGS: 126 07:08:20 -1563.152382 76.067740 BFGS: 127 07:08:21 -1568.459506 81.131329 BFGS: 128 07:08:21 -1574.117205 82.006551 BFGS: 129 07:08:22 -1579.730518 85.731110 BFGS: 130 07:08:23 -1585.664537 92.766071 BFGS: 131 07:08:24 -1591.232531 92.571060 BFGS: 132 07:08:25 -1596.802300 94.151552 BFGS: 133 07:08:26 -1602.928443 95.867189 BFGS: 134 07:08:28 -1609.370832 95.374086 BFGS: 135 07:08:29 -1615.450230 95.868990 BFGS: 136 07:08:29 -1621.179138 95.435663 BFGS: 137 07:08:30 -1626.807821 94.616307 BFGS: 138 07:08:31 -1632.087985 91.282375 BFGS: 139 07:08:32 -1638.575498 85.511871 BFGS: 140 07:08:33 -1645.522634 73.128613 BFGS: 141 07:08:33 -1652.934772 68.507546 BFGS: 142 07:08:34 -1661.126932 60.358213 BFGS: 143 07:08:35 -1669.221454 57.366498 BFGS: 144 07:08:36 -1678.710228 52.326248 BFGS: 145 07:08:37 -1688.546804 48.744872 BFGS: 146 07:08:38 -1697.277845 44.983597 BFGS: 147 07:08:38 -1706.940337 45.414821 BFGS: 148 07:08:39 -1716.462687 44.655606 BFGS: 149 07:08:40 -1727.059705 43.694101 BFGS: 150 07:08:41 -1737.174407 42.789579 BFGS: 151 07:08:41 -1747.800439 40.267345 BFGS: 152 07:08:42 -1758.307051 39.812657 BFGS: 153 07:08:43 -1767.299763 45.247926 BFGS: 154 07:08:43 -1775.700864 48.350728 BFGS: 155 07:08:44 -1783.290392 35.491451 BFGS: 156 07:08:45 -1794.007606 33.340530 BFGS: 157 07:08:46 -1802.545131 36.754551 BFGS: 158 07:08:46 -1809.907109 40.716692 BFGS: 159 07:08:47 -1816.147881 36.658586 BFGS: 160 07:08:48 -1822.280059 36.586916 BFGS: 161 07:08:49 -1827.746553 31.985649 BFGS: 162 07:08:50 -1833.513582 26.057041 BFGS: 163 07:08:51 -1838.683513 20.314718 BFGS: 164 07:08:52 -1843.553531 25.493645 BFGS: 165 07:08:52 -1848.608480 27.159049 BFGS: 166 07:08:53 -1853.844340 31.806529 BFGS: 167 07:08:54 -1858.648262 33.796243 BFGS: 168 07:08:55 -1863.225722 31.221528 BFGS: 169 07:08:56 -1868.338107 30.914670 BFGS: 170 07:08:57 -1873.075464 26.737899 BFGS: 171 07:08:58 -1877.619553 23.953130 BFGS: 172 07:08:59 -1881.552648 21.491681 BFGS: 173 07:09:00 -1885.305138 21.287793 BFGS: 174 07:09:01 -1888.421400 21.197327 BFGS: 175 07:09:03 -1891.523192 20.252140 BFGS: 176 07:09:04 -1893.873640 19.686738 BFGS: 177 07:09:05 -1896.042432 18.766918 BFGS: 178 07:09:06 -1898.041826 17.971590 BFGS: 179 07:09:06 -1899.833624 16.708996 BFGS: 180 07:09:07 -1901.579884 15.817171 BFGS: 181 07:09:09 -1903.216866 14.633577 BFGS: 182 07:09:10 -1904.790366 14.083673 BFGS: 183 07:09:11 -1906.352307 14.326688 BFGS: 184 07:09:12 -1907.889908 14.566298 BFGS: 185 07:09:13 -1909.438680 15.012264 BFGS: 186 07:09:14 -1911.007571 16.163551 BFGS: 187 07:09:15 -1912.481299 17.998284 BFGS: 188 07:09:16 -1913.814468 19.622129 BFGS: 189 07:09:18 -1915.012804 21.068620 BFGS: 190 07:09:19 -1916.138986 22.210780 BFGS: 191 07:09:20 -1917.272775 23.240145 BFGS: 192 07:09:21 -1918.449789 24.095324 BFGS: 193 07:09:22 -1919.759026 24.897647 BFGS: 194 07:09:23 -1921.281882 25.607222 BFGS: 195 07:09:24 -1923.238733 26.340299 BFGS: 196 07:09:24 -1925.260607 27.035930 BFGS: 197 07:09:26 -1927.199584 27.490479 BFGS: 198 07:09:27 -1929.159002 27.201811 BFGS: 199 07:09:28 -1931.031098 25.128084 BFGS: 200 07:09:28 -1933.202509 23.190838 BFGS: 201 07:09:29 -1935.264806 21.520878 BFGS: 202 07:09:30 -1938.171709 21.550630 BFGS: 203 07:09:31 -1940.572557 20.049991 BFGS: 204 07:09:32 -1944.535170 20.227537 BFGS: 205 07:09:33 -1947.890146 24.316807 BFGS: 206 07:09:33 -1949.973898 22.486593 BFGS: 207 07:09:34 -1950.955509 17.260045 BFGS: 208 07:09:35 -1953.519997 16.711196 BFGS: 209 07:09:35 -1954.545285 13.180009 BFGS: 210 07:09:36 -1955.520403 14.333999 BFGS: 211 07:09:37 -1956.536511 13.845315 BFGS: 212 07:09:38 -1957.464075 15.902366 BFGS: 213 07:09:39 -1958.367363 17.214334 BFGS: 214 07:09:39 -1959.304707 17.602873 BFGS: 215 07:09:40 -1960.305549 17.726622 BFGS: 216 07:09:41 -1961.346853 17.424473 BFGS: 217 07:09:41 -1962.457204 17.011853 BFGS: 218 07:09:42 -1963.598561 16.393700 BFGS: 219 07:09:43 -1964.781390 16.750500 BFGS: 220 07:09:44 -1965.971031 16.861084 BFGS: 221 07:09:44 -1967.181721 17.070427 BFGS: 222 07:09:45 -1968.383538 17.195718 BFGS: 223 07:09:46 -1969.598593 17.178963 BFGS: 224 07:09:46 -1970.793456 17.043158 BFGS: 225 07:09:47 -1972.002366 16.777761 BFGS: 226 07:09:48 -1973.179567 16.489797 BFGS: 227 07:09:49 -1974.382622 16.051134 BFGS: 228 07:09:50 -1975.529728 15.694997 BFGS: 229 07:09:51 -1976.728225 15.100992 BFGS: 230 07:09:52 -1977.829249 14.699632 BFGS: 231 07:09:53 -1978.998233 14.016332 BFGS: 232 07:09:53 -1980.064089 13.670386 BFGS: 233 07:09:54 -1981.168641 13.734058 BFGS: 234 07:09:55 -1982.201120 13.793694 BFGS: 235 07:09:56 -1983.240596 13.862426 BFGS: 236 07:09:57 -1984.225128 13.873168 BFGS: 237 07:09:58 -1985.204664 13.909793 BFGS: 238 07:09:59 -1986.136480 13.838703 BFGS: 239 07:10:00 -1987.062864 13.820888 BFGS: 240 07:10:00 -1987.945608 13.646877 BFGS: 241 07:10:01 -1988.826738 13.567450 BFGS: 242 07:10:02 -1989.666166 13.290117 BFGS: 243 07:10:03 -1990.509391 13.148536 BFGS: 244 07:10:04 -1991.309745 12.772617 BFGS: 245 07:10:04 -1992.117002 12.563083 BFGS: 246 07:10:05 -1992.885067 12.134696 BFGS: 247 07:10:06 -1993.655193 11.833782 BFGS: 248 07:10:07 -1994.397037 11.687858 BFGS: 249 07:10:07 -1995.129890 11.490527 BFGS: 250 07:10:08 -1995.847561 11.352409 BFGS: 251 07:10:09 -1996.548158 11.156891 BFGS: 252 07:10:10 -1997.241470 11.024513 BFGS: 253 07:10:11 -1997.914475 10.836427 BFGS: 254 07:10:11 -1998.583146 10.729590 BFGS: 255 07:10:12 -1999.231400 10.564385 BFGS: 256 07:10:13 -1999.877764 10.550151 BFGS: 257 07:10:13 -2000.504028 10.675873 BFGS: 258 07:10:14 -2001.129349 10.877819 BFGS: 259 07:10:15 -2001.735344 11.002879 BFGS: 260 07:10:15 -2002.341586 11.100862 BFGS: 261 07:10:16 -2002.929262 11.242390 BFGS: 262 07:10:17 -2003.519958 11.233375 BFGS: 263 07:10:18 -2004.088469 11.342439 BFGS: 264 07:10:18 -2004.664331 11.261819 BFGS: 265 07:10:19 -2005.213336 11.263935 BFGS: 266 07:10:20 -2005.769026 11.181768 BFGS: 267 07:10:20 -2006.299944 11.007545 BFGS: 268 07:10:21 -2006.828639 10.932840 BFGS: 269 07:10:22 -2007.340432 10.600818 BFGS: 270 07:10:22 -2007.837733 10.498162 BFGS: 271 07:10:23 -2008.327779 10.100814 BFGS: 272 07:10:24 -2008.792620 9.926471 BFGS: 273 07:10:24 -2009.260288 9.614563 BFGS: 274 07:10:25 -2009.700832 9.344970 BFGS: 275 07:10:26 -2010.150199 9.211241 BFGS: 276 07:10:26 -2010.579266 8.898482 BFGS: 277 07:10:27 -2011.020952 8.951482 BFGS: 278 07:10:28 -2011.450959 8.652835 BFGS: 279 07:10:29 -2011.899239 8.881037 BFGS: 280 07:10:29 -2012.342458 8.597635 BFGS: 281 07:10:30 -2012.815081 9.009812 BFGS: 282 07:10:31 -2013.291166 8.708037 BFGS: 283 07:10:31 -2013.823540 9.249645 BFGS: 284 07:10:32 -2014.359314 8.869683 BFGS: 285 07:10:33 -2015.018645 9.324328 BFGS: 286 07:10:33 -2015.628433 10.019887 BFGS: 287 07:10:34 -2016.401373 11.343388 BFGS: 288 07:10:35 -2017.070783 12.248408 BFGS: 289 07:10:35 -2018.086854 9.753299 BFGS: 290 07:10:36 -2019.021975 8.872205 BFGS: 291 07:10:37 -2019.660994 8.388105 BFGS: 292 07:10:37 -2020.291473 12.417467 BFGS: 293 07:10:38 -2020.836431 10.079435 BFGS: 294 07:10:39 -2021.370685 12.633415 BFGS: 295 07:10:39 -2021.966739 14.082239 BFGS: 296 07:10:40 -2022.417683 12.946581 BFGS: 297 07:10:41 -2022.820670 11.896772 BFGS: 298 07:10:41 -2023.187565 10.946756 BFGS: 299 07:10:42 -2023.611353 10.126053 BFGS: 300 07:10:43 -2023.979878 9.206816 BFGS: 301 07:10:43 -2024.397306 8.642679 BFGS: 302 07:10:44 -2024.823772 7.429416 BFGS: 303 07:10:45 -2025.250758 7.317661 BFGS: 304 07:10:45 -2025.683349 7.643519 BFGS: 305 07:10:46 -2026.004088 7.933817 BFGS: 306 07:10:46 -2026.308073 7.772875 BFGS: 307 07:10:47 -2026.498632 7.404962 BFGS: 308 07:10:47 -2026.681141 5.973527 BFGS: 309 07:10:48 -2026.871612 4.692092 BFGS: 310 07:10:49 -2027.032392 3.866521 BFGS: 311 07:10:51 -2027.117510 2.892593 BFGS: 312 07:10:52 -2027.186513 2.522564 BFGS: 313 07:10:53 -2027.231463 1.920434 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-2191.186402 13.673009 BFGS: 1955 07:36:34 -2192.198864 13.752571 BFGS: 1956 07:36:36 -2193.220391 13.836617 BFGS: 1957 07:36:38 -2194.250392 13.919002 BFGS: 1958 07:36:39 -2195.288163 14.000412 BFGS: 1959 07:36:40 -2196.333558 14.078995 BFGS: 1960 07:36:43 -2197.387194 14.159542 BFGS: 1961 07:36:45 -2198.448995 14.236643 BFGS: 1962 07:36:46 -2199.516518 14.312159 BFGS: 1963 07:36:48 -2200.589356 14.384339 BFGS: 1964 07:36:48 -2201.668546 14.454312 BFGS: 1965 07:36:50 -2202.752961 14.523097 BFGS: 1966 07:36:50 -2203.842423 14.589543 BFGS: 1967 07:36:51 -2204.935571 14.656055 BFGS: 1968 07:36:52 -2206.033397 14.722344 BFGS: 1969 07:36:53 -2207.136131 14.784688 BFGS: 1970 07:36:53 -2208.242787 14.841706 BFGS: 1971 07:36:54 -2209.349305 14.897349 BFGS: 1972 07:36:55 -2210.457731 14.950858 BFGS: 1973 07:36:56 -2211.568020 15.008625 BFGS: 1974 07:36:57 -2212.681993 15.057409 BFGS: 1975 07:36:58 -2213.795946 15.106148 BFGS: 1976 07:36:59 -2214.914738 15.147390 BFGS: 1977 07:37:00 -2216.051580 15.191717 BFGS: 1978 07:37:01 -2217.189271 15.240002 BFGS: 1979 07:37:02 -2218.327566 15.277697 BFGS: 1980 07:37:03 -2219.466628 15.314122 BFGS: 1981 07:37:04 -2220.605501 15.351263 BFGS: 1982 07:37:05 -2221.745255 15.384824 BFGS: 1983 07:37:06 -2222.882213 15.415859 BFGS: 1984 07:37:07 -2224.020409 15.443878 BFGS: 1985 07:37:08 -2225.152379 15.468260 BFGS: 1986 07:37:10 -2226.286382 15.491429 BFGS: 1987 07:37:11 -2227.408449 15.510701 BFGS: 1988 07:37:12 -2228.377854 15.522235 BFGS: 1989 07:37:12 -2229.344430 15.538479 BFGS: 1990 07:37:13 -2230.183618 15.546279 BFGS: 1991 07:37:14 -2231.004493 15.556280 BFGS: 1992 07:37:15 -2231.738101 15.558312 BFGS: 1993 07:37:16 -2232.444678 15.556991 BFGS: 1994 07:37:16 -2233.093575 15.557241 BFGS: 1995 07:37:17 -2233.715306 15.555248 BFGS: 1996 07:37:17 -2234.298139 15.548873 BFGS: 1997 07:37:18 -2234.857816 15.542822 BFGS: 1998 07:37:19 -2235.392410 15.535153 BFGS: 1999 07:37:21 -2235.908593 15.529231 BFGS: 2000 07:37:22 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-2246.434773 15.376420 BFGS: 2024 07:37:45 -2246.857291 15.374817 BFGS: 2025 07:37:45 -2247.279481 15.372772 BFGS: 2026 07:37:46 -2247.702128 15.374535 BFGS: 2027 07:37:47 -2248.124317 15.374151 BFGS: 2028 07:37:48 -2248.545931 15.374568 BFGS: 2029 07:37:49 -2248.967149 15.375336 BFGS: 2030 07:37:49 -2249.387904 15.376873 BFGS: 2031 07:37:50 -2249.808136 15.381622 BFGS: 2032 07:37:51 -2250.227081 15.384025 BFGS: 2033 07:37:51 -2250.644919 15.387165 BFGS: 2034 07:37:51 -2251.062540 15.399030 BFGS: 2035 07:37:52 -2251.479076 15.405814 BFGS: 2036 07:37:53 -2251.893984 15.410020 BFGS: 2037 07:37:54 -2252.307439 15.414817 BFGS: 2038 07:37:55 -2252.720029 15.420330 BFGS: 2039 07:37:56 -2253.131307 15.426760 BFGS: 2040 07:37:57 -2253.541923 15.432900 BFGS: 2041 07:37:57 -2253.950810 15.439624 BFGS: 2042 07:37:58 -2254.358326 15.449021 BFGS: 2043 07:37:59 -2254.764589 15.458145 BFGS: 2044 07:37:59 -2255.169426 15.466759 BFGS: 2045 07:38:00 -2255.572832 15.475086 BFGS: 2046 07:38:01 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-2265.250718 15.771215 BFGS: 2070 07:38:31 -2265.711457 15.787002 BFGS: 2071 07:38:32 -2266.179804 15.802965 BFGS: 2072 07:38:33 -2266.654699 15.817478 BFGS: 2073 07:38:35 -2267.137680 15.829378 BFGS: 2074 07:38:36 -2267.629096 15.844351 BFGS: 2075 07:38:37 -2268.128720 15.856911 BFGS: 2076 07:38:39 -2268.636966 15.869312 BFGS: 2077 07:38:41 -2269.154795 15.881855 BFGS: 2078 07:38:41 -2269.681770 15.894723 BFGS: 2079 07:38:43 -2270.218296 15.907640 BFGS: 2080 07:38:44 -2270.764120 15.920907 BFGS: 2081 07:38:45 -2271.319393 15.934533 BFGS: 2082 07:38:47 -2271.883970 15.949756 BFGS: 2083 07:38:48 -2272.457579 15.964416 BFGS: 2084 07:38:49 -2273.038843 15.979526 BFGS: 2085 07:38:51 -2273.629753 15.995176 BFGS: 2086 07:38:53 -2274.228659 16.014157 BFGS: 2087 07:38:54 -2274.835350 16.032034 BFGS: 2088 07:38:56 -2275.449671 16.049061 BFGS: 2089 07:38:57 -2276.071578 16.067115 BFGS: 2090 07:38:59 -2276.700873 16.085572 BFGS: 2091 07:39:00 -2277.337458 16.106621 BFGS: 2092 07:39:01 -2277.979931 16.127252 BFGS: 2093 07:39:02 -2278.629214 16.149265 BFGS: 2094 07:39:02 -2279.282760 16.171785 BFGS: 2095 07:39:03 -2279.940495 16.196057 BFGS: 2096 07:39:05 -2280.604153 16.218710 BFGS: 2097 07:39:06 -2281.271764 16.242377 BFGS: 2098 07:39:07 -2281.944258 16.266653 BFGS: 2099 07:39:08 -2282.621357 16.292054 BFGS: 2100 07:39:09 -2283.301263 16.324956 BFGS: 2101 07:39:10 -2283.983939 16.354863 BFGS: 2102 07:39:12 -2284.667664 16.386561 BFGS: 2103 07:39:13 -2285.352775 16.413533 BFGS: 2104 07:39:14 -2286.037466 16.441949 BFGS: 2105 07:39:14 -2286.723694 16.470536 BFGS: 2106 07:39:15 -2287.408296 16.502692 BFGS: 2107 07:39:16 -2288.094379 16.533754 BFGS: 2108 07:39:17 -2288.780094 16.565589 BFGS: 2109 07:39:18 -2289.466135 16.598941 BFGS: 2110 07:39:18 -2290.149835 16.630082 BFGS: 2111 07:39:19 -2290.830547 16.661540 BFGS: 2112 07:39:20 -2291.510231 16.695914 BFGS: 2113 07:39:21 -2292.187194 16.727024 BFGS: 2114 07:39:22 -2292.861060 16.758911 BFGS: 2115 07:39:22 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-2393.945872 36.344391 BFGS: 2231 07:41:27 -2394.857903 36.528162 BFGS: 2232 07:41:28 -2395.761191 36.726837 BFGS: 2233 07:41:29 -2396.649950 36.883145 BFGS: 2234 07:41:30 -2397.532515 37.043313 BFGS: 2235 07:41:30 -2398.401267 37.178451 BFGS: 2236 07:41:31 -2399.266223 37.308218 BFGS: 2237 07:41:32 -2400.116565 37.424772 BFGS: 2238 07:41:33 -2400.965354 37.523951 BFGS: 2239 07:41:34 -2401.801734 37.617251 BFGS: 2240 07:41:35 -2402.637653 37.695340 BFGS: 2241 07:41:36 -2403.464237 37.763846 BFGS: 2242 07:41:37 -2404.290300 37.824741 BFGS: 2243 07:41:38 -2405.109981 37.872897 BFGS: 2244 07:41:40 -2405.926103 37.912542 BFGS: 2245 07:41:40 -2406.736247 37.939503 BFGS: 2246 07:41:41 -2407.547819 37.956327 BFGS: 2247 07:41:42 -2408.354942 37.961562 BFGS: 2248 07:41:43 -2409.161233 37.968264 BFGS: 2249 07:41:44 -2409.967917 37.947205 BFGS: 2250 07:41:45 -2410.772073 37.934481 BFGS: 2251 07:41:46 -2411.577475 37.895469 BFGS: 2252 07:41:47 -2412.381007 37.860291 BFGS: 2253 07:41:48 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07:59:16 -3779.541068 9.707951 BFGS: 3248 07:59:17 -3779.542255 9.717771 BFGS: 3249 07:59:18 -3779.545046 9.729934 BFGS: 3250 07:59:19 -3779.552017 9.743273 BFGS: 3251 07:59:20 -3779.568645 9.754475 BFGS: 3252 07:59:21 -3779.607704 9.748985 BFGS: 3253 07:59:22 -3779.662959 9.712568 BFGS: 3254 07:59:23 -3779.725020 9.653220 BFGS: 3255 07:59:24 -3779.791980 9.581878 BFGS: 3256 07:59:25 -3779.860920 9.503575 BFGS: 3257 07:59:27 -3779.928628 9.423047 BFGS: 3258 07:59:28 -3779.991957 9.343933 BFGS: 3259 07:59:29 -3780.048254 9.268346 BFGS: 3260 07:59:29 -3780.095009 9.200140 BFGS: 3261 07:59:30 -3780.130184 9.174092 BFGS: 3262 07:59:31 -3780.152533 9.163427 BFGS: 3263 07:59:32 -3780.161996 9.146813 BFGS: 3264 07:59:33 -3780.166269 9.111349 BFGS: 3265 07:59:34 -3780.171154 9.158791 BFGS: 3266 07:59:35 -3780.171967 9.169423 BFGS: 3267 07:59:36 -3780.173350 9.190069 BFGS: 3268 07:59:37 -3780.174483 9.190945 BFGS: 3269 07:59:38 -3780.178041 9.189957 BFGS: 3270 07:59:38 -3780.185383 9.168179 BFGS: 3271 07:59:40 -3780.204264 9.119223 BFGS: 3272 07:59:40 -3780.248023 9.004769 BFGS: 3273 07:59:41 -3780.347207 8.799840 BFGS: 3274 07:59:43 -3780.462839 8.625754 BFGS: 3275 07:59:43 -3780.561823 8.525000 BFGS: 3276 07:59:45 -3780.654175 8.458214 BFGS: 3277 07:59:46 -3780.741453 8.410175 BFGS: 3278 07:59:47 -3780.822530 8.375850 BFGS: 3279 07:59:49 -3780.895860 8.350346 BFGS: 3280 07:59:50 -3780.960074 8.336154 BFGS: 3281 07:59:52 -3781.014435 8.329478 BFGS: 3282 07:59:53 -3781.057758 8.329239 BFGS: 3283 07:59:54 -3781.089071 8.334358 BFGS: 3284 07:59:55 -3781.108407 8.344494 BFGS: 3285 07:59:57 -3781.115899 8.367988 BFGS: 3286 07:59:59 -3781.117598 8.378373 BFGS: 3287 08:00:01 -3781.130705 8.463804 BFGS: 3288 08:00:03 -3781.150645 8.555676 BFGS: 3289 08:00:04 -3781.195347 8.690080 BFGS: 3290 08:00:05 -3781.258199 8.795547 BFGS: 3291 08:00:06 -3781.337603 8.868211 BFGS: 3292 08:00:07 -3781.429512 8.908658 BFGS: 3293 08:00:08 -3781.530143 8.922703 BFGS: 3294 08:00:10 -3781.636703 8.918327 BFGS: 3295 08:00:11 -3781.746431 8.890184 BFGS: 3296 08:00:13 -3781.859134 8.850789 BFGS: 3297 08:00:14 -3781.971178 8.802103 BFGS: 3298 08:00:15 -3782.081466 8.743111 BFGS: 3299 08:00:16 -3782.192090 8.672176 BFGS: 3300 08:00:17 -3782.302370 8.595827 BFGS: 3301 08:00:19 -3782.411014 8.511767 BFGS: 3302 08:00:20 -3782.516877 8.421403 BFGS: 3303 08:00:22 -3782.619426 8.323970 BFGS: 3304 08:00:23 -3782.718185 8.220979 BFGS: 3305 08:00:24 -3782.812191 8.112376 BFGS: 3306 08:00:25 -3782.900210 7.997703 BFGS: 3307 08:00:26 -3782.981098 7.878037 BFGS: 3308 08:00:27 -3783.054397 7.752101 BFGS: 3309 08:00:28 -3783.118283 7.622508 BFGS: 3310 08:00:29 -3783.172453 7.485580 BFGS: 3311 08:00:30 -3783.215438 7.352922 BFGS: 3312 08:00:31 -3783.246755 7.210759 BFGS: 3313 08:00:32 -3783.265315 7.069113 BFGS: 3314 08:00:33 -3783.271480 6.964019 BFGS: 3315 08:00:34 -3783.273284 6.937548 BFGS: 3316 08:00:35 -3783.279595 6.817697 BFGS: 3317 08:00:36 -3783.286259 6.734996 BFGS: 3318 08:00:37 -3783.306941 6.521767 BFGS: 3319 08:00:38 -3783.349060 6.829243 BFGS: 3320 08:00:39 -3783.424365 7.284367 BFGS: 3321 08:00:40 -3783.523624 7.649618 BFGS: 3322 08:00:41 -3783.641812 7.917796 BFGS: 3323 08:00:42 -3783.772480 8.107641 BFGS: 3324 08:00:43 -3783.909498 8.232427 BFGS: 3325 08:00:44 -3784.048735 8.305849 BFGS: 3326 08:00:45 -3784.187755 8.341625 BFGS: 3327 08:00:46 -3784.323312 8.348239 BFGS: 3328 08:00:47 -3784.457036 8.335528 BFGS: 3329 08:00:48 -3784.585205 8.308633 BFGS: 3330 08:00:49 -3784.710247 8.275151 BFGS: 3331 08:00:50 -3784.830423 8.229306 BFGS: 3332 08:00:52 -3784.948194 8.177110 BFGS: 3333 08:00:54 -3785.057763 8.123740 BFGS: 3334 08:00:55 -3785.166693 8.070798 BFGS: 3335 08:00:56 -3785.264273 8.009558 BFGS: 3336 08:00:56 -3785.364898 7.955925 BFGS: 3337 08:00:57 -3785.451261 7.891263 BFGS: 3338 08:00:59 -3785.542824 7.836775 BFGS: 3339 08:01:00 -3785.620118 7.766003 BFGS: 3340 08:01:01 -3785.700727 7.702352 BFGS: 3341 08:01:02 -3785.770428 7.624392 BFGS: 3342 08:01:03 -3785.839306 7.546164 BFGS: 3343 08:01:06 -3785.900581 7.454372 BFGS: 3344 08:01:07 -3785.959390 7.351051 BFGS: 3345 08:01:08 -3786.010419 7.240335 BFGS: 3346 08:01:09 -3786.056458 7.123023 BFGS: 3347 08:01:10 -3786.094834 6.987319 BFGS: 3348 08:01:11 -3786.126654 6.845153 BFGS: 3349 08:01:12 -3786.147774 6.686801 BFGS: 3350 08:01:14 -3786.159908 6.536864 BFGS: 3351 08:01:15 -3786.161974 6.441394 BFGS: 3352 08:01:16 -3786.163201 6.446722 BFGS: 3353 08:01:17 -3786.164346 6.478694 BFGS: 3354 08:01:18 -3786.165389 6.523043 BFGS: 3355 08:01:19 -3786.165783 6.540980 BFGS: 3356 08:01:20 -3786.166141 6.551556 BFGS: 3357 08:01:21 -3786.166476 6.553535 BFGS: 3358 08:01:22 -3786.166618 6.553437 BFGS: 3359 08:01:22 -3786.166717 6.550462 BFGS: 3360 08:01:23 -3786.166772 6.551395 BFGS: 3361 08:01:24 -3786.166843 6.549387 BFGS: 3362 08:01:24 -3786.166945 6.551711 BFGS: 3363 08:01:25 -3786.167131 6.549071 BFGS: 3364 08:01:26 -3786.167469 6.554085 BFGS: 3365 08:01:27 -3786.168075 6.551343 BFGS: 3366 08:01:28 -3786.169555 6.552455 BFGS: 3367 08:01:29 -3786.172598 6.549946 BFGS: 3368 08:01:30 -3786.179508 6.532198 BFGS: 3369 08:01:31 -3786.195592 6.515553 BFGS: 3370 08:01:32 -3786.234103 6.462629 BFGS: 3371 08:01:33 -3786.311693 6.351841 BFGS: 3372 08:01:33 -3786.437102 6.299131 BFGS: 3373 08:01:34 -3786.611456 6.276782 BFGS: 3374 08:01:35 -3786.842761 6.205973 BFGS: 3375 08:01:36 -3787.120450 6.088827 BFGS: 3376 08:01:37 -3787.446374 5.935491 BFGS: 3377 08:01:38 -3787.813521 5.736201 BFGS: 3378 08:01:39 -3788.230083 5.482757 BFGS: 3379 08:01:40 -3788.684299 5.176853 BFGS: 3380 08:01:41 -3789.175691 4.807889 BFGS: 3381 08:01:41 -3789.684434 4.377705 BFGS: 3382 08:01:42 -3790.196914 3.876765 BFGS: 3383 08:01:43 -3790.702184 3.281551 BFGS: 3384 08:01:44 -3791.167766 2.648893 BFGS: 3385 08:01:45 -3791.520872 1.896191 BFGS: 3386 08:01:47 -3791.713901 1.280208 BFGS: 3387 08:01:48 -3791.732129 1.231602 BFGS: 3388 08:01:50 -3791.751661 1.035064 BFGS: 3389 08:01:52 -3791.760500 0.973641 BFGS: 3390 08:01:54 -3791.763465 0.973570 BFGS: 3391 08:01:55 -3791.764612 0.993497 BFGS: 3392 08:01:57 -3791.765235 0.973718 BFGS: 3393 08:01:58 -3791.765511 0.982044 BFGS: 3394 08:01:59 -3791.765622 0.987965 BFGS: 3395 08:02:00 -3791.765691 0.997896 BFGS: 3396 08:02:02 -3791.765699 0.999525 BFGS: 3397 08:02:03 -3791.765704 1.000420 BFGS: 3398 08:02:04 -3791.765707 1.000934 BFGS: 3399 08:02:06 -3791.765708 1.001631 BFGS: 3400 08:02:07 -3791.765709 1.002203 BFGS: 3401 08:02:09 -3791.765712 1.003313 BFGS: 3402 08:02:10 -3791.765717 1.004700 BFGS: 3403 08:02:12 -3791.765728 1.006764 BFGS: 3404 08:02:13 -3791.765757 1.009900 BFGS: 3405 08:02:14 -3791.765832 1.014373 BFGS: 3406 08:02:15 -3791.766022 1.021101 BFGS: 3407 08:02:16 -3791.766516 1.030147 BFGS: 3408 08:02:17 -3791.767790 1.042122 BFGS: 3409 08:02:18 -3791.771044 1.053492 BFGS: 3410 08:02:19 -3791.779123 1.170780 BFGS: 3411 08:02:20 -3791.797160 1.401920 BFGS: 3412 08:02:21 -3791.832076 1.584567 BFGS: 3413 08:02:22 -3791.876211 1.349737 BFGS: 3414 08:02:23 -3791.903796 0.810064 BFGS: 3415 08:02:24 -3791.910173 0.666415 BFGS: 3416 08:02:25 -3791.910693 0.667564 BFGS: 3417 08:02:26 -3791.910724 0.658793 BFGS: 3418 08:02:27 -3791.910738 0.651604 BFGS: 3419 08:02:28 -3791.910747 0.646605 BFGS: 3420 08:02:29 -3791.910752 0.644268 BFGS: 3421 08:02:30 -3791.910754 0.643780 BFGS: 3422 08:02:30 -3791.910755 0.643906 BFGS: 3423 08:02:31 -3791.910755 0.644135 BFGS: 3424 08:02:32 -3791.910756 0.644385 BFGS: 3425 08:02:33 -3791.910757 0.644661 BFGS: 3426 08:02:33 -3791.910761 0.644940 BFGS: 3427 08:02:35 -3791.910767 0.645265 BFGS: 3428 08:02:35 -3791.910777 0.645378 BFGS: 3429 08:02:36 -3791.910904 0.645657 BFGS: 3430 08:02:37 -3791.911119 0.644302 BFGS: 3431 08:02:38 -3791.911625 0.638095 BFGS: 3432 08:02:39 -3791.913114 0.616598 BFGS: 3433 08:02:40 -3791.916385 0.567039 BFGS: 3434 08:02:41 -3791.923269 0.512973 BFGS: 3435 08:02:42 -3791.935035 0.625046 BFGS: 3436 08:02:43 -3791.947295 0.501471 BFGS: 3437 08:02:44 -3791.953692 0.300589 BFGS: 3438 08:02:45 -3791.955067 0.199707 BFGS: 3439 08:02:46 -3791.955236 0.194076 BFGS: 3440 08:02:47 -3791.955277 0.201419 BFGS: 3441 08:02:48 -3791.955297 0.203860 BFGS: 3442 08:02:49 -3791.955306 0.205124 BFGS: 3443 08:02:50 -3791.955310 0.205246 BFGS: 3444 08:02:51 -3791.955312 0.205564 BFGS: 3445 08:02:51 -3791.955315 0.205372 BFGS: 3446 08:02:53 -3791.955319 0.205325 BFGS: 3447 08:02:53 -3791.955330 0.204490 BFGS: 3448 08:02:55 -3791.955356 0.203255 BFGS: 3449 08:02:56 -3791.955422 0.200081 BFGS: 3450 08:02:57 -3791.955585 0.220922 BFGS: 3451 08:02:58 -3791.955995 0.261403 BFGS: 3452 08:02:59 -3791.956974 0.345306 BFGS: 3453 08:03:00 -3791.959064 0.439281 BFGS: 3454 08:03:01 -3791.962501 0.458020 BFGS: 3455 08:03:02 -3791.965891 0.308973 BFGS: 3456 08:03:03 -3791.967382 0.112973 BFGS: 3457 08:03:04 -3791.967619 0.036992 BFGS: 3458 08:03:06 -3791.967636 0.014074 BFGS: 3459 08:03:07 -3791.967639 0.005520 BFGS: 3460 08:03:09 -3791.967639 0.001018 BFGS: 3461 08:03:11 -3791.967639 0.000337 BFGS: 3462 08:03:12 -3791.967639 0.000132 BFGS: 3463 08:03:14 -3791.967639 0.000042 BFGS: 3464 08:03:16 -3791.967639 0.000015 BFGS: 3465 08:03:18 -3791.967639 0.000005 BFGS: 3466 08:03:20 -3791.967639 0.000002 BFGS: 3467 08:03:22 -3791.967639 0.000000 BFGS: 3468 08:03:23 -3791.967639 0.000000 BFGS: 3469 08:03:24 -3791.967639 0.000000 BFGS: 3470 08:03:26 -3791.967639 0.000000 BFGS: 3471 08:03:27 -3791.967639 0.000000 BFGS: 3472 08:03:28 -3791.967639 0.000000 Minimization converged after 3472 steps. Maximum force component: 1.2594540049542734e-08 eV/Angstrom Maximum stress component: 2.135183459528573e-10 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.85242252 0.10273946 0.65402535] [0.14757748 0.60273946 0.84597465] [0.14757748 0.89726054 0.34597465] [0.85242252 0.39726054 0.15402535] [0.19994164 0.45870428 0.62183989] [0.80005836 0.95870428 0.87816011] [0.80005836 0.54129572 0.37816011] [0.19994164 0.04129572 0.12183989] [0.08727879 0.94848192 0.71847064] [0.91272121 0.44848192 0.78152936] [0.91272121 0.05151808 0.28152936] [0.08727879 0.55151808 0.21847064] [0.91592143 0.23556384 0.48460669] [0.08407857 0.73556384 0.01539331] [0.08407857 0.76443616 0.51539331] [0.91592143 0.26443616 0.98460669] [0.4384509 0.89783796 0.66540235] [0.5615491 0.39783796 0.83459765] [0.5615491 0.10216204 0.33459765] [0.4384509 0.60216204 0.16540235] [0.16270816 0.0303967 0.59079048] [0.83729184 0.5303967 0.90920952] [0.83729184 0.9696033 0.40920952] [0.16270816 0.4696033 0.09079048] [0.43973859 0.95387168 0.54148407] [0.56026141 0.45387168 0.95851593] [0.56026141 0.04612832 0.45851593] [0.43973859 0.54612832 0.04148407] [0.30738054 0.0610827 0.59707068] [0.69261946 0.5610827 0.90292932] [0.69261946 0.9389173 0.40292932] [0.30738054 0.4389173 0.09707068] [0.69621942 0.06349634 0.58944322] [0.30378058 0.56349634 0.91055678] [0.30378058 0.93650366 0.41055678] [0.69621942 0.43650366 0.08944322] [0.90122998 0.71947433 0.6897645 ] [0.09877002 0.21947433 0.8102355 ] [0.09877002 0.28052567 0.3102355 ] [0.90122998 0.78052567 0.1897645 ] [0.94100332 0.50477327 0.65235988] [0.05899668 0.00477327 0.84764012] [0.05899668 0.49522673 0.34764012] [0.94100332 0.99522673 0.15235988] [0.24528339 0.14303268 0.76420038] [0.75471661 0.64303268 0.73579962] [0.75471661 0.85696732 0.23579962] [0.24528339 0.35696732 0.26420038] [0.18435134 0.34533988 0.74267196] [0.81564866 0.84533988 0.75732804] [0.81564866 0.65466012 0.25732804] [0.18435134 0.15466012 0.24267196] [0.29139359 0.84925365 0.56418543] [0.70860641 0.34925365 0.93581457] [0.70860641 0.15074635 0.43581457] [0.29139359 0.65074635 0.06418543] [0.2368716 0.59775186 0.72084777] [0.7631284 0.09775186 0.77915223] [0.7631284 0.40224814 0.27915223] [0.2368716 0.90224814 0.22084777] [0.42112125 0.71207848 0.5647417 ] [0.57887875 0.21207848 0.9352583 ] [0.57887875 0.28792152 0.4352583 ] [0.42112125 0.78792152 0.0647417 ] [0.08790768 0.19685106 0.55552872] [0.91209232 0.69685106 0.94447128] [0.91209232 0.80314894 0.44447128] [0.08790768 0.30314894 0.05552872] [0.99541469 0.40833983 0.57920349] [0.00458531 0.90833983 0.92079651] [0.00458531 0.59166017 0.42079651] [0.99541469 0.09166017 0.07920349] [0.62416978 0.22582055 0.64438704] [0.37583022 0.72582055 0.85561296] [0.37583022 0.77417945 0.35561296] [0.62416978 0.27417945 0.14438704] [0.55143874 0.33243144 0.55098599] [0.44856126 0.83243144 0.94901401] [0.44856126 0.66756856 0.44901401] [0.55143874 0.16756856 0.05098599] [0.74215719 0.59957066 0.62613306] [0.25784281 0.09957066 0.87386694] [0.25784281 0.40042934 0.37386694] [0.74215719 0.90042934 0.12613306] [0.42709558 0.39614191 0.72244473] [0.57290442 0.89614191 0.77755527] [0.57290442 0.60385809 0.27755527] [0.42709558 0.10385809 0.22244473] [0.67186456 0.83603616 0.51122468] [0.32813544 0.33603616 0.98877532] [0.32813544 0.16396384 0.48877532] [0.67186456 0.66396384 0.01122468]] cellpar = Cell([[4.167936304917899, 1.0318619611834194e-16, 0.5303462294661474], [-4.0292882892724266e-17, 2.435918661500645, 1.307309969235636e-16], [2.5466241771811955, 2.2358465675893275e-16, 8.377326152653813]]) forces = [[-1.79085078e-09 -3.80929032e-09 -9.03525721e-10] [ 1.79085078e-09 -3.80929032e-09 9.03525721e-10] [ 1.79085078e-09 3.80929032e-09 9.03525721e-10] [-1.79085078e-09 3.80929032e-09 -9.03525721e-10] [ 1.37781020e-09 1.96932948e-09 1.63340772e-09] [-1.37781020e-09 1.96932948e-09 -1.63340772e-09] [-1.37781020e-09 -1.96932948e-09 -1.63340772e-09] [ 1.37781020e-09 -1.96932948e-09 1.63340772e-09] [ 5.61140979e-10 -1.12049281e-08 -5.75766892e-09] [-5.61140979e-10 -1.12049281e-08 5.75766892e-09] [-5.61140979e-10 1.12049281e-08 5.75766892e-09] [ 5.61140979e-10 1.12049281e-08 -5.75766892e-09] [ 3.11832426e-09 4.84383495e-10 6.98881884e-09] [-3.11832426e-09 4.84383495e-10 -6.98881884e-09] [-3.11832426e-09 -4.84383495e-10 -6.98881884e-09] [ 3.11832426e-09 -4.84383495e-10 6.98881884e-09] [ 2.30862744e-09 -5.72741181e-09 -2.89966311e-09] [-2.30862744e-09 -5.72741181e-09 2.89966311e-09] [-2.30862744e-09 5.72741181e-09 2.89966311e-09] [ 2.30862744e-09 5.72741181e-09 -2.89966311e-09] [ 5.80376488e-09 4.59621454e-09 6.25647933e-09] [-5.80376488e-09 4.59621454e-09 -6.25647933e-09] [-5.80376488e-09 -4.59621454e-09 -6.25647933e-09] [ 5.80376488e-09 -4.59621454e-09 6.25647933e-09] [-9.17054246e-10 1.15218197e-09 1.82212013e-09] [ 9.17054246e-10 1.15218197e-09 -1.82212013e-09] [ 9.17054246e-10 -1.15218197e-09 -1.82212013e-09] [-9.17054246e-10 -1.15218197e-09 1.82212013e-09] [-1.46765467e-09 3.85988119e-09 2.63260889e-09] [ 1.46765467e-09 3.85988119e-09 -2.63260889e-09] [ 1.46765467e-09 -3.85988119e-09 -2.63260889e-09] [-1.46765467e-09 -3.85988119e-09 2.63260889e-09] [ 5.96484363e-09 3.72964256e-09 1.75186455e-10] [-5.96484363e-09 3.72964256e-09 -1.75186455e-10] [-5.96484363e-09 -3.72964256e-09 -1.75186455e-10] [ 5.96484363e-09 -3.72964256e-09 1.75186455e-10] [ 7.18743855e-09 1.09996985e-08 1.66299978e-09] [-7.18743855e-09 1.09996985e-08 -1.66299978e-09] [-7.18743855e-09 -1.09996985e-08 -1.66299978e-09] [ 7.18743855e-09 -1.09996985e-08 1.66299978e-09] [ 7.23671547e-10 -1.25945400e-08 -9.24693143e-09] [-7.23671547e-10 -1.25945400e-08 9.24693143e-09] [-7.23671547e-10 1.25945400e-08 9.24693143e-09] [ 7.23671547e-10 1.25945400e-08 -9.24693143e-09] [ 1.76120645e-10 -6.28789502e-10 5.31246965e-10] [-1.76120645e-10 -6.28789502e-10 -5.31246965e-10] [-1.76120645e-10 6.28789502e-10 -5.31246965e-10] [ 1.76120645e-10 6.28789502e-10 5.31246965e-10] [-3.19225764e-09 7.91566895e-09 -8.40769053e-09] [ 3.19225764e-09 7.91566895e-09 8.40769053e-09] [ 3.19225764e-09 -7.91566895e-09 8.40769053e-09] [-3.19225764e-09 -7.91566895e-09 -8.40769053e-09] [ 4.02671324e-09 -6.59128437e-09 -7.09844730e-09] [-4.02671324e-09 -6.59128437e-09 7.09844730e-09] [-4.02671324e-09 6.59128437e-09 7.09844730e-09] [ 4.02671324e-09 6.59128437e-09 -7.09844730e-09] [ 2.75396277e-09 -1.96546644e-09 -1.17001827e-09] [-2.75396277e-09 -1.96546644e-09 1.17001827e-09] [-2.75396277e-09 1.96546644e-09 1.17001827e-09] [ 2.75396277e-09 1.96546644e-09 -1.17001827e-09] [-3.34478590e-09 1.62691819e-10 -1.43005882e-09] [ 3.34478590e-09 1.62691819e-10 1.43005882e-09] [ 3.34478590e-09 -1.62691819e-10 1.43005882e-09] [-3.34478590e-09 -1.62691819e-10 -1.43005882e-09] [-2.95671667e-09 3.03054127e-09 2.06709898e-09] [ 2.95671667e-09 3.03054127e-09 -2.06709898e-09] [ 2.95671667e-09 -3.03054127e-09 -2.06709898e-09] [-2.95671667e-09 -3.03054127e-09 2.06709898e-09] [ 5.25522025e-09 1.71278955e-09 1.19781727e-09] [-5.25522025e-09 1.71278955e-09 -1.19781727e-09] [-5.25522025e-09 -1.71278955e-09 -1.19781727e-09] [ 5.25522025e-09 -1.71278955e-09 1.19781727e-09] [ 3.35150522e-09 -6.99180912e-09 -1.71774436e-09] [-3.35150522e-09 -6.99180912e-09 1.71774436e-09] [-3.35150522e-09 6.99180912e-09 1.71774436e-09] [ 3.35150522e-09 6.99180912e-09 -1.71774436e-09] [ 5.39113923e-09 -2.98282654e-09 -5.33810912e-09] [-5.39113923e-09 -2.98282654e-09 5.33810912e-09] [-5.39113923e-09 2.98282654e-09 5.33810912e-09] [ 5.39113923e-09 2.98282654e-09 -5.33810912e-09] [ 1.37569387e-09 1.04613771e-08 -4.78500578e-09] [-1.37569387e-09 1.04613771e-08 4.78500578e-09] [-1.37569387e-09 -1.04613771e-08 4.78500578e-09] [ 1.37569387e-09 -1.04613771e-08 -4.78500578e-09] [-1.12340124e-08 4.40473577e-09 -2.84762031e-09] [ 1.12340124e-08 4.40473577e-09 2.84762031e-09] [ 1.12340124e-08 -4.40473577e-09 2.84762031e-09] [-1.12340124e-08 -4.40473577e-09 -2.84762031e-09] [-6.45802644e-10 2.96079376e-10 3.02851795e-10] [ 6.45802644e-10 2.96079376e-10 -3.02851795e-10] [ 6.45802644e-10 -2.96079376e-10 -3.02851795e-10] [-6.45802644e-10 -2.96079376e-10 3.02851795e-10]] stress = [2.20275003e-11 1.98761900e-10 1.76462587e-10 5.42066605e-27 2.13518346e-10 1.47289336e-27] energy per atom = -41.217039559533994 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0