element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B6C4D3_mC128_15_3f_6f_4f_3f 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6686', '0.93453825', '2.9278095', '99.9993', '0.40557656', '0.84370981', '0.063763625', '0.37187215', '0.56059739', '0.12757287', '0.29073513', '0.3511762', '0.20720689', '0.5640169', '0.83071454', '8.1039475e-05', '0.5490771', '0.62084613', '0.042249231', '0.24438261', '0.81610693', '0.12612864', '0.2702271', '0.6373688', '0.20401538', '0.86031201', '0.6964231', '0.13719997', '0.30999034', '0.070852698', '0.20038697', '0.51303874', '0.75562078', '0.032309949', '0.33742263', '0.74273151', '0.1084826', '0.30076912', '0.52283514', '0.17903558', '0.32562457', '0.19507781', '0.17907575', '0.36052104', '0.011530674', '0.056918652', '0.45697518', '0.44756556', '0.10228249', '0.24479053', '0.35137764', '0.25863792'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[4.0557656e-01 8.4370981e-01 6.3763625e-02] [8.7187215e-01 6.0597390e-02 1.2757287e-01] [7.9073513e-01 8.5117620e-01 2.0720689e-01] [5.6401690e-01 8.3071454e-01 8.1039475e-05] [5.4907710e-01 6.2084613e-01 4.2249231e-02] [7.4438261e-01 3.1610693e-01 1.2612864e-01] [7.7022710e-01 1.3736880e-01 2.0401538e-01] [3.6031201e-01 1.9642310e-01 1.3719997e-01] [3.0999034e-01 7.0852698e-02 2.0038697e-01] [5.1303874e-01 7.5562078e-01 3.2309949e-02] [8.3742263e-01 2.4273151e-01 1.0848260e-01] [8.0076912e-01 2.2835140e-02 1.7903558e-01] [3.2562457e-01 1.9507781e-01 1.7907575e-01] [3.6052104e-01 1.1530674e-02 5.6918652e-02] [4.5697518e-01 4.4756556e-01 1.0228249e-01] [7.4479053e-01 8.5137764e-01 2.5863792e-01]] spacegroup = 15 cell = [[7.6686, 0, 0], [0, 7.1666, 0], [-3.8985134762674, 0, 22.111148263158]] ========================================= Step Time Energy fmax BFGS: 0 22:09:32 -664.062578 158.0999 BFGS: 1 22:09:33 -815.410664 50.3671 BFGS: 2 22:09:34 -863.070565 76.1308 BFGS: 3 22:09:35 -902.982355 48.7629 BFGS: 4 22:09:36 -903.052246 58.6636 BFGS: 5 22:09:37 -913.678943 33.8238 BFGS: 6 22:09:38 -932.242333 18.0249 BFGS: 7 22:09:39 -938.398566 20.5634 BFGS: 8 22:09:40 -932.548462 30.9866 BFGS: 9 22:09:40 -930.627781 19.7892 BFGS: 10 22:09:41 -933.653094 36.5875 BFGS: 11 22:09:42 -946.266366 16.2683 BFGS: 12 22:09:43 -936.018388 46.9172 BFGS: 13 22:09:44 -935.013690 43.9492 BFGS: 14 22:09:45 -952.038438 32.4364 BFGS: 15 22:09:46 -959.966375 16.1808 BFGS: 16 22:09:47 -969.492740 15.5641 BFGS: 17 22:09:48 -978.489412 15.1978 BFGS: 18 22:09:49 -986.671390 13.0900 BFGS: 19 22:09:50 -996.277034 12.1714 BFGS: 20 22:09:52 -1002.903832 15.7759 BFGS: 21 22:09:53 -1009.099037 21.8166 BFGS: 22 22:09:54 -1015.707989 27.7840 BFGS: 23 22:09:55 -1021.257153 33.2486 BFGS: 24 22:09:56 -1038.998788 30.2711 BFGS: 25 22:09:57 -1050.658823 28.8714 BFGS: 26 22:09:58 -1060.315534 22.3370 BFGS: 27 22:09:59 -1068.390974 20.9878 BFGS: 28 22:09:59 -1075.762423 22.0755 BFGS: 29 22:10:00 -1083.872083 22.1275 BFGS: 30 22:10:01 -1091.956356 21.7955 BFGS: 31 22:10:02 -1099.756656 21.5189 BFGS: 32 22:10:04 -1107.171286 25.4657 BFGS: 33 22:10:05 -1114.519326 33.8689 BFGS: 34 22:10:06 -1121.526167 43.5311 BFGS: 35 22:10:07 -1128.621068 48.4952 BFGS: 36 22:10:08 -1134.629399 56.6882 BFGS: 37 22:10:09 -1141.093999 53.5374 BFGS: 38 22:10:10 -1147.746825 49.7265 BFGS: 39 22:10:11 -1155.017686 42.7780 BFGS: 40 22:10:12 -1162.679933 35.2684 BFGS: 41 22:10:13 -1170.378604 35.7407 BFGS: 42 22:10:13 -1178.266606 41.3966 BFGS: 43 22:10:14 -1186.288215 48.1576 BFGS: 44 22:10:15 -1194.314254 54.7577 BFGS: 45 22:10:15 -1202.362635 61.9345 BFGS: 46 22:10:17 -1210.223282 68.6795 BFGS: 47 22:10:18 -1217.907215 75.3459 BFGS: 48 22:10:19 -1225.176519 78.2164 BFGS: 49 22:10:20 -1232.731930 80.9712 BFGS: 50 22:10:21 -1240.196711 81.9261 BFGS: 51 22:10:23 -1247.699829 83.2088 BFGS: 52 22:10:24 -1255.156634 83.3691 BFGS: 53 22:10:25 -1262.650742 83.4955 BFGS: 54 22:10:27 -1270.191935 82.5511 BFGS: 55 22:10:28 -1277.797632 83.0700 BFGS: 56 22:10:30 -1285.451152 83.4594 BFGS: 57 22:10:31 -1292.981256 84.7834 BFGS: 58 22:10:32 -1300.424117 82.1231 BFGS: 59 22:10:33 -1307.433492 80.7556 BFGS: 60 22:10:34 -1314.654252 76.0227 BFGS: 61 22:10:35 -1321.585164 70.9425 BFGS: 62 22:10:37 -1328.639315 65.2543 BFGS: 63 22:10:37 -1335.263466 59.7635 BFGS: 64 22:10:38 -1341.930476 55.1808 BFGS: 65 22:10:39 -1348.283205 51.0650 BFGS: 66 22:10:40 -1354.608107 47.5840 BFGS: 67 22:10:40 -1360.875746 44.3330 BFGS: 68 22:10:41 -1367.149766 41.1729 BFGS: 69 22:10:42 -1373.364401 39.3812 BFGS: 70 22:10:42 -1379.267488 38.4198 BFGS: 71 22:10:43 -1384.829453 37.9296 BFGS: 72 22:10:44 -1390.185424 37.7665 BFGS: 73 22:10:44 -1395.586559 37.4193 BFGS: 74 22:10:45 -1400.945958 37.3758 BFGS: 75 22:10:46 -1406.380828 37.4021 BFGS: 76 22:10:48 -1411.855959 37.4234 BFGS: 77 22:10:49 -1417.343102 37.4110 BFGS: 78 22:10:50 -1422.794829 37.3131 BFGS: 79 22:10:51 -1428.174349 37.0736 BFGS: 80 22:10:52 -1433.444532 36.7485 BFGS: 81 22:10:53 -1438.624719 36.2297 BFGS: 82 22:10:55 -1443.679565 35.7019 BFGS: 83 22:10:55 -1448.729392 35.0544 BFGS: 84 22:10:56 -1453.715412 34.3718 BFGS: 85 22:10:57 -1458.707468 33.6820 BFGS: 86 22:10:58 -1463.691426 32.9261 BFGS: 87 22:10:58 -1468.670123 32.1655 BFGS: 88 22:10:59 -1473.655454 31.2875 BFGS: 89 22:11:00 -1478.638303 31.9572 BFGS: 90 22:11:01 -1483.637158 32.7173 BFGS: 91 22:11:02 -1488.631544 33.3159 BFGS: 92 22:11:02 -1493.653684 34.0551 BFGS: 93 22:11:04 -1498.700061 34.5952 BFGS: 94 22:11:04 -1503.783269 35.1954 BFGS: 95 22:11:06 -1508.899761 35.7103 BFGS: 96 22:11:07 -1514.042530 36.2068 BFGS: 97 22:11:07 -1519.204529 36.6573 BFGS: 98 22:11:08 -1524.390108 37.0784 BFGS: 99 22:11:09 -1529.596580 37.4597 BFGS: 100 22:11:11 -1534.830568 37.8085 BFGS: 101 22:11:12 -1540.088400 38.1226 BFGS: 102 22:11:13 -1545.373104 38.4188 BFGS: 103 22:11:14 -1550.683139 38.7905 BFGS: 104 22:11:14 -1556.026099 40.0985 BFGS: 105 22:11:14 -1561.389016 41.3941 BFGS: 106 22:11:15 -1566.774396 42.4422 BFGS: 107 22:11:16 -1572.186987 43.4438 BFGS: 108 22:11:16 -1577.610602 44.2636 BFGS: 109 22:11:17 -1583.061665 45.8308 BFGS: 110 22:11:18 -1588.523248 47.6225 BFGS: 111 22:11:19 -1594.001923 49.1541 BFGS: 112 22:11:20 -1599.488612 50.7868 BFGS: 113 22:11:21 -1604.989533 52.1545 BFGS: 114 22:11:22 -1610.509932 53.6202 BFGS: 115 22:11:22 -1616.029487 54.8345 BFGS: 116 22:11:23 -1621.574921 56.1359 BFGS: 117 22:11:24 -1627.111051 57.2142 BFGS: 118 22:11:24 -1632.671099 58.3136 BFGS: 119 22:11:25 -1638.231776 59.2382 BFGS: 120 22:11:25 -1643.801946 60.1538 BFGS: 121 22:11:26 -1649.357646 60.8772 BFGS: 122 22:11:27 -1654.914663 61.6351 BFGS: 123 22:11:28 -1660.442550 62.1332 BFGS: 124 22:11:28 -1665.953304 62.7555 BFGS: 125 22:11:29 -1671.409280 63.0536 BFGS: 126 22:11:29 -1676.793815 63.5932 BFGS: 127 22:11:30 -1682.087489 63.8378 BFGS: 128 22:11:31 -1687.304490 64.3098 BFGS: 129 22:11:32 -1692.471177 64.5227 BFGS: 130 22:11:33 -1697.559562 64.7963 BFGS: 131 22:11:33 -1702.542493 64.4451 BFGS: 132 22:11:34 -1707.356076 63.7082 BFGS: 133 22:11:35 -1712.069093 62.5162 BFGS: 134 22:11:36 -1716.734818 63.0237 BFGS: 135 22:11:37 -1721.391678 63.5886 BFGS: 136 22:11:37 -1726.077163 63.9260 BFGS: 137 22:11:38 -1730.788008 63.8022 BFGS: 138 22:11:39 -1735.499629 63.5919 BFGS: 139 22:11:40 -1740.144773 62.8879 BFGS: 140 22:11:41 -1744.749401 62.0360 BFGS: 141 22:11:42 -1749.320037 60.9783 BFGS: 142 22:11:43 -1753.912208 59.6861 BFGS: 143 22:11:44 -1758.479165 58.1960 BFGS: 144 22:11:45 -1763.087729 57.2111 BFGS: 145 22:11:47 -1768.332079 56.8689 BFGS: 146 22:11:47 -1772.533170 56.9707 BFGS: 147 22:11:48 -1776.852007 57.2567 BFGS: 148 22:11:49 -1781.149002 58.3400 BFGS: 149 22:11:50 -1785.479408 59.8042 BFGS: 150 22:11:51 -1789.794740 60.9959 BFGS: 151 22:11:52 -1794.203456 62.2791 BFGS: 152 22:11:52 -1798.597293 63.4378 BFGS: 153 22:11:53 -1803.054819 64.5165 BFGS: 154 22:11:54 -1807.478753 65.7261 BFGS: 155 22:11:55 -1811.911903 66.4083 BFGS: 156 22:11:55 -1816.339133 67.7262 BFGS: 157 22:11:56 -1820.684060 68.1110 BFGS: 158 22:11:57 -1825.021029 69.0549 BFGS: 159 22:11:58 -1829.351277 69.6630 BFGS: 160 22:11:58 -1833.540121 70.1707 BFGS: 161 22:11:59 -1837.884894 70.7095 BFGS: 162 22:12:00 -1842.061805 71.0728 BFGS: 163 22:12:01 -1846.359935 71.3044 BFGS: 164 22:12:02 -1850.607415 71.4957 BFGS: 165 22:12:03 -1854.937416 71.4434 BFGS: 166 22:12:04 -1859.308358 71.3356 BFGS: 167 22:12:05 -1863.720077 71.0768 BFGS: 168 22:12:05 -1868.228214 70.5822 BFGS: 169 22:12:06 -1872.724773 70.0971 BFGS: 170 22:12:07 -1877.289069 69.3328 BFGS: 171 22:12:08 -1881.842671 68.5816 BFGS: 172 22:12:09 -1886.420106 67.6069 BFGS: 173 22:12:10 -1890.990266 66.6445 BFGS: 174 22:12:11 -1895.554942 65.4928 BFGS: 175 22:12:12 -1900.113652 64.3599 BFGS: 176 22:12:13 -1904.637365 63.1291 BFGS: 177 22:12:14 -1909.171955 61.8458 BFGS: 178 22:12:15 -1913.644117 60.6099 BFGS: 179 22:12:16 -1918.160718 59.2640 BFGS: 180 22:12:17 -1922.582328 57.9771 BFGS: 181 22:12:18 -1927.067957 56.6422 BFGS: 182 22:12:19 -1931.498829 55.2945 BFGS: 183 22:12:19 -1935.936614 53.9521 BFGS: 184 22:12:20 -1940.346692 52.5957 BFGS: 185 22:12:21 -1944.728911 53.2952 BFGS: 186 22:12:21 -1949.067313 54.3260 BFGS: 187 22:12:22 -1953.345934 55.2400 BFGS: 188 22:12:23 -1957.548717 55.7944 BFGS: 189 22:12:24 -1961.653257 56.2519 BFGS: 190 22:12:25 -1965.652489 56.2043 BFGS: 191 22:12:27 -1969.539479 56.2294 BFGS: 192 22:12:28 -1973.321949 55.5964 BFGS: 193 22:12:29 -1977.036782 55.4567 BFGS: 194 22:12:29 -1980.659189 54.2959 BFGS: 195 22:12:31 -1984.302315 54.2227 BFGS: 196 22:12:32 -1987.857685 53.1658 BFGS: 197 22:12:32 -1991.491724 52.5360 BFGS: 198 22:12:32 -1995.109952 52.0753 BFGS: 199 22:12:33 -1998.771142 51.3383 BFGS: 200 22:12:34 -2002.424494 50.4498 BFGS: 201 22:12:34 -2006.009444 49.4178 BFGS: 202 22:12:35 -2009.508851 48.3326 BFGS: 203 22:12:36 -2012.935583 47.7552 BFGS: 204 22:12:37 -2016.248689 48.5510 BFGS: 205 22:12:37 -2019.569728 49.3256 BFGS: 206 22:12:38 -2022.802604 50.0143 BFGS: 207 22:12:38 -2026.073809 50.6544 BFGS: 208 22:12:39 -2029.371975 51.2885 BFGS: 209 22:12:40 -2032.707749 51.8286 BFGS: 210 22:12:41 -2036.074209 52.3339 BFGS: 211 22:12:42 -2039.463657 52.7339 BFGS: 212 22:12:42 -2042.876367 53.0564 BFGS: 213 22:12:43 -2046.309898 53.2427 BFGS: 214 22:12:43 -2049.766293 53.3046 BFGS: 215 22:12:44 -2053.237961 53.1948 BFGS: 216 22:12:45 -2056.727431 52.9013 BFGS: 217 22:12:46 -2060.226469 52.3948 BFGS: 218 22:12:47 -2063.734652 51.6644 BFGS: 219 22:12:48 -2067.229092 50.6880 BFGS: 220 22:12:48 -2070.718105 49.4510 BFGS: 221 22:12:50 -2074.176254 48.0119 BFGS: 222 22:12:51 -2077.604022 46.3024 BFGS: 223 22:12:53 -2081.014201 44.4302 BFGS: 224 22:12:54 -2084.373735 42.4866 BFGS: 225 22:12:55 -2087.740478 40.2631 BFGS: 226 22:12:57 -2091.079634 38.2401 BFGS: 227 22:12:57 -2094.434381 35.9318 BFGS: 228 22:12:57 -2097.809172 33.8126 BFGS: 229 22:12:58 -2101.200491 31.5320 BFGS: 230 22:12:59 -2104.635196 30.9157 BFGS: 231 22:13:00 -2108.073222 30.8562 BFGS: 232 22:13:01 -2111.543622 31.4564 BFGS: 233 22:13:03 -2115.011154 32.0697 BFGS: 234 22:13:03 -2118.484323 32.7808 BFGS: 235 22:13:03 -2121.952884 33.5586 BFGS: 236 22:13:03 -2125.416274 34.3781 BFGS: 237 22:13:04 -2128.871477 35.2514 BFGS: 238 22:13:04 -2132.315768 36.1546 BFGS: 239 22:13:05 -2135.741905 37.0833 BFGS: 240 22:13:06 -2139.146658 38.0248 BFGS: 241 22:13:07 -2142.528807 38.9765 BFGS: 242 22:13:08 -2145.887148 39.9196 BFGS: 243 22:13:08 -2149.215426 40.8269 BFGS: 244 22:13:09 -2152.512860 41.6964 BFGS: 245 22:13:10 -2155.769355 42.4851 BFGS: 246 22:13:11 -2158.988494 43.1978 BFGS: 247 22:13:12 -2162.157974 43.7664 BFGS: 248 22:13:13 -2165.284587 44.2415 BFGS: 249 22:13:14 -2168.347542 44.4915 BFGS: 250 22:13:16 -2171.375121 44.6845 BFGS: 251 22:13:18 -2174.329971 44.5793 BFGS: 252 22:13:19 -2177.250450 44.4515 BFGS: 253 22:13:20 -2180.111336 44.1141 BFGS: 254 22:13:22 -2182.934944 43.7609 BFGS: 255 22:13:23 -2185.711827 43.3233 BFGS: 256 22:13:24 -2188.447149 42.8959 BFGS: 257 22:13:24 -2191.140866 42.4607 BFGS: 258 22:13:25 -2193.796212 42.0484 BFGS: 259 22:13:26 -2196.420426 41.6506 BFGS: 260 22:13:28 -2199.017675 41.2707 BFGS: 261 22:13:28 -2201.593883 40.9033 BFGS: 262 22:13:29 -2204.154697 40.5362 BFGS: 263 22:13:30 -2206.706154 40.1641 BFGS: 264 22:13:31 -2209.256367 39.7737 BFGS: 265 22:13:32 -2211.806250 39.3551 BFGS: 266 22:13:33 -2214.339123 38.9466 BFGS: 267 22:13:34 -2217.636764 38.4696 BFGS: 268 22:13:35 -2221.018169 37.9865 BFGS: 269 22:13:36 -2224.414723 38.0875 BFGS: 270 22:13:37 -2227.995581 40.5335 BFGS: 271 22:13:37 -2231.928782 42.8162 BFGS: 272 22:13:39 -2236.433982 44.5986 BFGS: 273 22:13:39 -2241.737104 46.0911 BFGS: 274 22:13:40 -2248.050556 46.5306 BFGS: 275 22:13:41 -2255.421916 48.5185 BFGS: 276 22:13:42 -2263.717512 48.8837 BFGS: 277 22:13:43 -2270.995231 50.4364 BFGS: 278 22:13:43 -2275.291791 52.4512 BFGS: 279 22:13:44 -2278.469372 55.2727 BFGS: 280 22:13:45 -2281.176058 55.6048 BFGS: 281 22:13:45 -2283.613154 58.1351 BFGS: 282 22:13:46 -2285.947950 57.9053 BFGS: 283 22:13:47 -2288.169880 59.0765 BFGS: 284 22:13:48 -2290.343886 59.4637 BFGS: 285 22:13:48 -2292.477443 60.0309 BFGS: 286 22:13:49 -2294.596047 60.5282 BFGS: 287 22:13:50 -2296.699259 60.8404 BFGS: 288 22:13:51 -2298.806989 61.4840 BFGS: 289 22:13:52 -2300.908062 61.6994 BFGS: 290 22:13:52 -2303.019294 62.1842 BFGS: 291 22:13:53 -2305.133771 62.4658 BFGS: 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-4865.746099 48.4318 BFGS: 1868 22:39:05 -4866.041123 48.3938 BFGS: 1869 22:39:06 -4866.335324 48.3555 BFGS: 1870 22:39:08 -4866.628833 48.3165 BFGS: 1871 22:39:08 -4866.921637 48.2768 BFGS: 1872 22:39:08 -4867.213760 48.2365 BFGS: 1873 22:39:10 -4867.505201 48.1955 BFGS: 1874 22:39:11 -4867.795990 48.1539 BFGS: 1875 22:39:11 -4868.086138 48.1118 BFGS: 1876 22:39:12 -4868.375670 48.0691 BFGS: 1877 22:39:13 -4868.664601 48.0258 BFGS: 1878 22:39:14 -4868.952951 47.9820 BFGS: 1879 22:39:15 -4869.240736 47.9377 BFGS: 1880 22:39:16 -4869.527977 47.8928 BFGS: 1881 22:39:18 -4869.814688 47.8475 BFGS: 1882 22:39:20 -4870.100887 47.8016 BFGS: 1883 22:39:21 -4870.386591 47.7552 BFGS: 1884 22:39:22 -4870.671819 47.7084 BFGS: 1885 22:39:24 -4870.956064 47.6609 BFGS: 1886 22:39:25 -4871.240331 47.6137 BFGS: 1887 22:39:25 -4871.524075 47.5653 BFGS: 1888 22:39:26 -4871.807531 47.5168 BFGS: 1889 22:39:27 -4872.090538 47.4676 BFGS: 1890 22:39:28 -4872.373208 47.4181 BFGS: 1891 22:39:29 -4872.655483 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-4886.266370 44.3926 BFGS: 1941 22:40:11 -4886.542519 44.3194 BFGS: 1942 22:40:12 -4886.820067 44.2488 BFGS: 1943 22:40:13 -4887.096485 44.1748 BFGS: 1944 22:40:14 -4887.374167 44.1031 BFGS: 1945 22:40:16 -4887.650854 44.0283 BFGS: 1946 22:40:17 -4887.928710 43.9555 BFGS: 1947 22:40:18 -4888.205672 43.8800 BFGS: 1948 22:40:19 -4888.483743 43.8061 BFGS: 1949 22:40:19 -4888.760989 43.7297 BFGS: 1950 22:40:20 -4889.039329 43.6549 BFGS: 1951 22:40:21 -4889.317032 43.5777 BFGS: 1952 22:40:22 -4889.595406 43.5015 BFGS: 1953 22:40:23 -4889.873438 43.4313 BFGS: 1954 22:40:24 -4890.153345 43.3537 BFGS: 1955 22:40:25 -4890.430981 43.2724 BFGS: 1956 22:40:26 -4890.710650 43.1949 BFGS: 1957 22:40:28 -4890.988595 43.1132 BFGS: 1958 22:40:29 -4891.268601 43.0351 BFGS: 1959 22:40:30 -4891.546878 42.9525 BFGS: 1960 22:40:31 -4891.827329 42.8736 BFGS: 1961 22:40:33 -4892.105960 42.8253 BFGS: 1962 22:40:34 -4892.386901 42.7798 BFGS: 1963 22:40:35 -4892.665903 42.7401 BFGS: 1964 22:40:36 -4892.947368 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-4907.117308 39.3511 BFGS: 2014 22:41:38 -4907.420893 39.2548 BFGS: 2015 22:41:39 -4907.721750 39.1613 BFGS: 2016 22:41:39 -4908.026679 39.0613 BFGS: 2017 22:41:40 -4908.329042 38.9691 BFGS: 2018 22:41:42 -4908.635446 38.8678 BFGS: 2019 22:41:42 -4908.939257 38.7696 BFGS: 2020 22:41:44 -4909.247159 38.6665 BFGS: 2021 22:41:45 -4909.552566 38.5657 BFGS: 2022 22:41:46 -4909.862033 38.4604 BFGS: 2023 22:41:47 -4910.169123 38.3571 BFGS: 2024 22:41:48 -4910.480236 38.2494 BFGS: 2025 22:41:48 -4910.789079 38.1435 BFGS: 2026 22:41:49 -4911.101924 38.0334 BFGS: 2027 22:41:50 -4911.412588 37.9249 BFGS: 2028 22:41:52 -4911.727253 37.8124 BFGS: 2029 22:41:53 -4912.039806 37.7012 BFGS: 2030 22:41:54 -4912.356385 37.5862 BFGS: 2031 22:41:55 -4912.670895 37.4723 BFGS: 2032 22:41:57 -4912.989488 37.3547 BFGS: 2033 22:41:58 -4913.306029 37.2381 BFGS: 2034 22:41:59 -4913.626774 37.1179 BFGS: 2035 22:42:00 -4913.945326 36.9977 BFGS: 2036 22:42:01 -4914.268782 36.8742 BFGS: 2037 22:42:02 -4914.589368 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-5225.220138 3.4061 BFGS: 5078 23:36:37 -5225.224981 3.4567 BFGS: 5079 23:36:38 -5225.229830 3.5070 BFGS: 5080 23:36:39 -5225.234675 3.5572 BFGS: 5081 23:36:40 -5225.239519 3.6074 BFGS: 5082 23:36:41 -5225.244361 3.6576 BFGS: 5083 23:36:43 -5225.249202 3.7078 BFGS: 5084 23:36:44 -5225.254042 3.7580 BFGS: 5085 23:36:46 -5225.258882 3.8081 BFGS: 5086 23:36:46 -5225.263722 3.8582 BFGS: 5087 23:36:47 -5225.268563 3.9083 BFGS: 5088 23:36:49 -5225.273405 3.9583 BFGS: 5089 23:36:50 -5225.278248 4.0081 BFGS: 5090 23:36:51 -5225.283094 4.0578 BFGS: 5091 23:36:52 -5225.287941 4.1074 BFGS: 5092 23:36:53 -5225.292791 4.1568 BFGS: 5093 23:36:54 -5225.297643 4.2059 BFGS: 5094 23:36:55 -5225.302498 4.2548 BFGS: 5095 23:36:56 -5225.307355 4.3035 BFGS: 5096 23:36:57 -5225.312214 4.3518 BFGS: 5097 23:36:57 -5225.317076 4.3998 BFGS: 5098 23:36:58 -5225.321939 4.4474 BFGS: 5099 23:36:59 -5225.326804 4.4946 BFGS: 5100 23:37:01 -5225.331670 4.5414 BFGS: 5101 23:37:02 -5225.336537 4.5876 BFGS: 5102 23:37:03 -5225.341404 4.6333 BFGS: 5103 23:37:03 -5225.346270 4.6784 BFGS: 5104 23:37:03 -5225.351157 4.7228 BFGS: 5105 23:37:03 -5225.355950 4.7702 BFGS: 5106 23:37:05 -5225.360766 4.8132 BFGS: 5107 23:37:05 -5225.365608 4.8556 BFGS: 5108 23:37:06 -5225.370449 4.8971 BFGS: 5109 23:37:07 -5225.375292 4.9377 BFGS: 5110 23:37:08 -5225.380134 4.9773 BFGS: 5111 23:37:09 -5225.384974 5.0157 BFGS: 5112 23:37:09 -5225.389874 5.0529 BFGS: 5113 23:37:09 -5225.394650 5.0924 BFGS: 5114 23:37:09 -5225.399426 5.1275 BFGS: 5115 23:37:10 -5225.404313 5.1612 BFGS: 5116 23:37:10 -5225.409003 5.1983 BFGS: 5117 23:37:10 -5225.413731 5.2312 BFGS: 5118 23:37:11 -5225.418489 5.2612 BFGS: 5119 23:37:11 -5225.423268 5.2884 BFGS: 5120 23:37:13 -5225.428074 5.3129 BFGS: 5121 23:37:13 -5225.432911 5.3343 BFGS: 5122 23:37:14 -5225.437813 5.3525 BFGS: 5123 23:37:14 -5225.442707 5.3700 BFGS: 5124 23:37:15 -5225.447663 5.3806 BFGS: 5125 23:37:16 -5225.452736 5.3862 BFGS: 5126 23:37:16 -5225.457947 5.3850 BFGS: 5127 23:37:18 -5225.463370 5.3757 BFGS: 5128 23:37:19 -5225.469105 5.3552 BFGS: 5129 23:37:19 -5225.475350 5.3185 BFGS: 5130 23:37:20 -5225.482515 5.2536 BFGS: 5131 23:37:22 -5225.491773 5.1208 BFGS: 5132 23:37:23 -5225.501110 4.9348 BFGS: 5133 23:37:24 -5225.511666 4.7413 BFGS: 5134 23:37:25 -5225.519543 4.6316 BFGS: 5135 23:37:25 -5225.527368 4.5446 BFGS: 5136 23:37:26 -5225.535622 4.4673 BFGS: 5137 23:37:26 -5225.544564 4.3927 BFGS: 5138 23:37:27 -5225.554409 4.3173 BFGS: 5139 23:37:28 -5225.565408 4.2380 BFGS: 5140 23:37:28 -5225.577902 4.1521 BFGS: 5141 23:37:29 -5225.592412 4.0557 BFGS: 5142 23:37:31 -5225.609843 3.9429 BFGS: 5143 23:37:32 -5225.632091 3.8005 BFGS: 5144 23:37:32 -5225.663867 3.5839 BFGS: 5145 23:37:35 -5225.706116 3.2601 BFGS: 5146 23:37:38 -5225.718857 3.2258 BFGS: 5147 23:37:38 -5225.730718 3.2185 BFGS: 5148 23:37:40 -5225.742407 3.2222 BFGS: 5149 23:37:41 -5225.754196 3.2293 BFGS: 5150 23:37:41 -5225.766156 3.2394 BFGS: 5151 23:37:42 -5225.778323 3.2510 BFGS: 5152 23:37:43 -5225.790732 3.2636 BFGS: 5153 23:37:43 -5225.803403 3.2767 BFGS: 5154 23:37:43 -5225.816354 3.2899 BFGS: 5155 23:37:44 -5225.829596 3.3032 BFGS: 5156 23:37:44 -5225.843136 3.3162 BFGS: 5157 23:37:44 -5225.856981 3.3289 BFGS: 5158 23:37:45 -5225.871134 3.3413 BFGS: 5159 23:37:46 -5225.885599 3.3533 BFGS: 5160 23:37:46 -5225.900376 3.3648 BFGS: 5161 23:37:48 -5225.915469 3.3759 BFGS: 5162 23:37:48 -5225.930876 3.3865 BFGS: 5163 23:37:49 -5225.946600 3.3966 BFGS: 5164 23:37:50 -5225.962639 3.4063 BFGS: 5165 23:37:51 -5225.978996 3.4156 BFGS: 5166 23:37:52 -5225.995668 3.4243 BFGS: 5167 23:37:53 -5226.012648 3.4326 BFGS: 5168 23:37:55 -5226.029923 3.4405 BFGS: 5169 23:37:56 -5226.047492 3.4479 BFGS: 5170 23:37:57 -5226.065360 3.4549 BFGS: 5171 23:37:57 -5226.083560 3.4609 BFGS: 5172 23:37:58 -5226.102004 3.4677 BFGS: 5173 23:37:58 -5226.120695 3.4679 BFGS: 5174 23:38:00 -5226.139525 3.4782 BFGS: 5175 23:38:01 -5226.158685 3.4838 BFGS: 5176 23:38:02 -5226.178263 3.4903 BFGS: 5177 23:38:03 -5226.198059 3.4947 BFGS: 5178 23:38:04 -5226.218163 3.4995 BFGS: 5179 23:38:04 -5226.238520 3.5035 BFGS: 5180 23:38:05 -5226.259150 3.5074 BFGS: 5181 23:38:05 -5226.280067 3.5145 BFGS: 5182 23:38:06 -5226.301451 3.5180 BFGS: 5183 23:38:06 -5226.322853 3.5198 BFGS: 5184 23:38:07 -5226.344596 3.5232 BFGS: 5185 23:38:08 -5226.366546 3.5257 BFGS: 5186 23:38:10 -5226.388761 3.5284 BFGS: 5187 23:38:11 -5226.411203 3.5308 BFGS: 5188 23:38:13 -5226.433882 3.5332 BFGS: 5189 23:38:14 -5226.456785 3.5356 BFGS: 5190 23:38:16 -5226.479909 3.5380 BFGS: 5191 23:38:18 -5226.503246 3.5404 BFGS: 5192 23:38:19 -5226.526791 3.5429 BFGS: 5193 23:38:20 -5226.550534 3.5456 BFGS: 5194 23:38:22 -5226.574470 3.5486 BFGS: 5195 23:38:23 -5226.598590 3.5518 BFGS: 5196 23:38:24 -5226.622884 3.5553 BFGS: 5197 23:38:25 -5226.647345 3.5593 BFGS: 5198 23:38:27 -5226.671962 3.5637 BFGS: 5199 23:38:28 -5226.696724 3.5687 BFGS: 5200 23:38:29 -5226.721621 3.5742 BFGS: 5201 23:38:31 -5226.746641 3.5805 BFGS: 5202 23:38:32 -5226.771771 3.5876 BFGS: 5203 23:38:34 -5226.796997 3.5956 BFGS: 5204 23:38:34 -5226.822306 3.6046 BFGS: 5205 23:38:34 -5226.847681 3.6147 BFGS: 5206 23:38:35 -5226.873116 3.6261 BFGS: 5207 23:38:36 -5226.898389 3.6428 BFGS: 5208 23:38:37 -5226.923688 3.6544 BFGS: 5209 23:38:39 -5226.949060 3.7088 BFGS: 5210 23:38:42 -5226.974454 3.7908 BFGS: 5211 23:38:43 -5226.999767 3.8739 BFGS: 5212 23:38:44 -5227.025073 3.9591 BFGS: 5213 23:38:46 -5227.049540 4.0455 BFGS: 5214 23:38:47 -5227.074404 4.1388 BFGS: 5215 23:38:49 -5227.099034 4.2258 BFGS: 5216 23:38:50 -5227.123760 4.3184 BFGS: 5217 23:38:52 -5227.148094 4.4119 BFGS: 5218 23:38:53 -5227.172425 4.5073 BFGS: 5219 23:38:54 -5227.196016 4.6082 BFGS: 5220 23:38:56 -5227.219443 4.7120 BFGS: 5221 23:38:57 -5227.242196 4.8221 BFGS: 5222 23:38:59 -5227.264515 4.9381 BFGS: 5223 23:39:00 -5227.286086 5.0636 BFGS: 5224 23:39:01 -5227.307195 5.2041 BFGS: 5225 23:39:01 -5227.326878 5.3721 BFGS: 5226 23:39:02 -5227.337879 5.4070 BFGS: 5227 23:39:04 -5227.348063 5.3750 BFGS: 5228 23:39:06 -5227.357160 5.3207 BFGS: 5229 23:39:07 -5227.365939 5.2550 BFGS: 5230 23:39:08 -5227.374254 5.1833 BFGS: 5231 23:39:09 -5227.382208 5.1071 BFGS: 5232 23:39:10 -5227.389620 5.0284 BFGS: 5233 23:39:11 -5227.396558 4.9475 BFGS: 5234 23:39:12 -5227.402906 4.8654 BFGS: 5235 23:39:13 -5227.408670 4.7824 BFGS: 5236 23:39:14 -5227.413812 4.7128 BFGS: 5237 23:39:15 -5227.418440 4.7122 BFGS: 5238 23:39:16 -5227.422469 4.7063 BFGS: 5239 23:39:17 -5227.426077 4.7125 BFGS: 5240 23:39:18 -5227.429437 4.7189 BFGS: 5241 23:39:20 -5227.433125 4.7308 BFGS: 5242 23:39:21 -5227.438587 4.7534 BFGS: 5243 23:39:22 -5227.449274 4.7994 BFGS: 5244 23:39:23 -5227.471631 4.9010 BFGS: 5245 23:39:24 -5227.489383 4.9571 BFGS: 5246 23:39:24 -5227.504304 4.9954 BFGS: 5247 23:39:25 -5227.518699 5.0235 BFGS: 5248 23:39:26 -5227.533215 5.0471 BFGS: 5249 23:39:26 -5227.548113 5.0660 BFGS: 5250 23:39:27 -5227.563548 5.0814 BFGS: 5251 23:39:27 -5227.579632 5.0930 BFGS: 5252 23:39:28 -5227.596370 5.1009 BFGS: 5253 23:39:29 -5227.613888 5.1045 BFGS: 5254 23:39:30 -5227.632245 5.1051 BFGS: 5255 23:39:31 -5227.651467 5.1008 BFGS: 5256 23:39:33 -5227.671600 5.0924 BFGS: 5257 23:39:33 -5227.692703 5.0788 BFGS: 5258 23:39:34 -5227.714811 5.0600 BFGS: 5259 23:39:36 -5227.737999 5.0356 BFGS: 5260 23:39:38 -5227.762308 5.0049 BFGS: 5261 23:39:39 -5227.787826 4.9675 BFGS: 5262 23:39:40 -5227.814611 4.9227 BFGS: 5263 23:39:42 -5227.842768 4.8696 BFGS: 5264 23:39:43 -5227.872377 4.8072 BFGS: 5265 23:39:44 -5227.903600 4.7343 BFGS: 5266 23:39:46 -5227.936392 4.6548 BFGS: 5267 23:39:47 -5227.971209 4.5523 BFGS: 5268 23:39:48 -5228.008006 4.4406 BFGS: 5269 23:39:49 -5228.047006 4.3050 BFGS: 5270 23:39:50 -5228.088334 4.1490 BFGS: 5271 23:39:52 -5228.132613 3.9614 BFGS: 5272 23:39:53 -5228.179731 3.7373 BFGS: 5273 23:39:53 -5228.229560 3.5336 BFGS: 5274 23:39:55 -5228.281491 3.4647 BFGS: 5275 23:39:56 -5228.332981 3.3519 BFGS: 5276 23:39:58 -5228.378793 3.1979 BFGS: 5277 23:40:00 -5228.415293 3.0272 BFGS: 5278 23:40:01 -5228.444484 2.8602 BFGS: 5279 23:40:01 -5228.468796 2.7061 BFGS: 5280 23:40:02 -5228.490503 2.5599 BFGS: 5281 23:40:02 -5228.510324 2.4230 BFGS: 5282 23:40:03 -5228.529246 2.2926 BFGS: 5283 23:40:05 -5228.546912 2.1649 BFGS: 5284 23:40:06 -5228.563685 2.0426 BFGS: 5285 23:40:07 -5228.579771 1.9222 BFGS: 5286 23:40:08 -5228.595095 1.8047 BFGS: 5287 23:40:10 -5228.609828 1.6881 BFGS: 5288 23:40:10 -5228.623820 1.5734 BFGS: 5289 23:40:12 -5228.637239 1.4585 BFGS: 5290 23:40:13 -5228.649890 1.3449 BFGS: 5291 23:40:15 -5228.661945 1.2303 BFGS: 5292 23:40:16 -5228.673176 1.1165 BFGS: 5293 23:40:18 -5228.683760 1.0007 BFGS: 5294 23:40:19 -5228.693440 0.8856 BFGS: 5295 23:40:20 -5228.702396 0.7675 BFGS: 5296 23:40:21 -5228.710343 0.6497 BFGS: 5297 23:40:22 -5228.717456 0.5277 BFGS: 5298 23:40:22 -5228.723413 0.4326 BFGS: 5299 23:40:24 -5228.728369 0.3338 BFGS: 5300 23:40:24 -5228.731934 0.2304 BFGS: 5301 23:40:25 -5228.734139 0.1939 BFGS: 5302 23:40:26 -5228.734655 0.1656 BFGS: 5303 23:40:28 -5228.735388 0.1422 BFGS: 5304 23:40:30 -5228.736262 0.0991 BFGS: 5305 23:40:31 -5228.736716 0.0498 BFGS: 5306 23:40:33 -5228.736815 0.0422 BFGS: 5307 23:40:35 -5228.736840 0.0331 BFGS: 5308 23:40:36 -5228.736869 0.0214 BFGS: 5309 23:40:37 -5228.736887 0.0121 BFGS: 5310 23:40:38 -5228.736894 0.0101 BFGS: 5311 23:40:39 -5228.736896 0.0102 BFGS: 5312 23:40:40 -5228.736898 0.0087 BFGS: 5313 23:40:41 -5228.736900 0.0060 BFGS: 5314 23:40:42 -5228.736900 0.0032 BFGS: 5315 23:40:43 -5228.736900 0.0021 BFGS: 5316 23:40:45 -5228.736900 0.0013 BFGS: 5317 23:40:47 -5228.736900 0.0008 BFGS: 5318 23:40:48 -5228.736900 0.0005 BFGS: 5319 23:40:48 -5228.736900 0.0003 BFGS: 5320 23:40:48 -5228.736900 0.0002 BFGS: 5321 23:40:49 -5228.736900 0.0001 BFGS: 5322 23:40:50 -5228.736900 0.0001 BFGS: 5323 23:40:52 -5228.736900 0.0000 BFGS: 5324 23:40:53 -5228.736900 0.0000 BFGS: 5325 23:40:54 -5228.736900 0.0000 BFGS: 5326 23:40:56 -5228.736900 0.0000 BFGS: 5327 23:40:57 -5228.736900 0.0000 BFGS: 5328 23:40:58 -5228.736900 0.0000 BFGS: 5329 23:41:00 -5228.736900 0.0000 BFGS: 5330 23:41:01 -5228.736900 0.0000 BFGS: 5331 23:41:02 -5228.736900 0.0000 BFGS: 5332 23:41:03 -5228.736900 0.0000 BFGS: 5333 23:41:03 -5228.736900 0.0000 BFGS: 5334 23:41:04 -5228.736900 0.0000 BFGS: 5335 23:41:07 -5228.736900 0.0000 BFGS: 5336 23:41:09 -5228.736900 0.0000 BFGS: 5337 23:41:10 -5228.736900 0.0000 BFGS: 5338 23:41:11 -5228.736900 0.0000 BFGS: 5339 23:41:12 -5228.736900 0.0000 BFGS: 5340 23:41:13 -5228.736900 0.0000 BFGS: 5341 23:41:14 -5228.736900 0.0000 BFGS: 5342 23:41:15 -5228.736900 0.0000 BFGS: 5343 23:41:16 -5228.736900 0.0000 BFGS: 5344 23:41:18 -5228.736900 0.0000 BFGS: 5345 23:41:18 -5228.736900 0.0000 BFGS: 5346 23:41:20 -5228.736900 0.0000 BFGS: 5347 23:41:21 -5228.736900 0.0000 BFGS: 5348 23:41:22 -5228.736900 0.0000 Minimization converged after 5348 steps. Maximum force component: 8.78900774056203e-09 eV/Angstrom Maximum stress component: 3.711000239322231e-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', '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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.08641766 0.70272451 0.15787894] [0.91358234 0.70272451 0.34212106] [0.58641766 0.20272451 0.15787894] [0.41358234 0.20272451 0.34212106] [0.91358234 0.29727549 0.84212106] [0.08641766 0.29727549 0.65787894] [0.41358234 0.79727549 0.84212106] [0.58641766 0.79727549 0.65787894] [0.87472594 0.10831049 0.258191 ] [0.12527406 0.10831049 0.241809 ] [0.37472594 0.60831049 0.258191 ] [0.62527406 0.60831049 0.241809 ] [0.12527406 0.89168951 0.741809 ] [0.87472594 0.89168951 0.758191 ] [0.62527406 0.39168951 0.741809 ] [0.37472594 0.39168951 0.758191 ] [0.93279724 0.08694288 0.32863836] [0.06720276 0.08694288 0.17136164] [0.43279724 0.58694288 0.32863836] [0.56720276 0.58694288 0.17136164] [0.06720276 0.91305712 0.67136164] [0.93279724 0.91305712 0.82863836] [0.56720276 0.41305712 0.67136164] [0.43279724 0.41305712 0.82863836] [0.21767437 0.97599485 0.19882984] [0.78232563 0.97599485 0.30117016] [0.71767437 0.47599485 0.19882984] [0.28232563 0.47599485 0.30117016] [0.78232563 0.02400515 0.80117016] [0.21767437 0.02400515 0.69882984] [0.28232563 0.52400515 0.80117016] [0.71767437 0.52400515 0.69882984] [0.53172422 0.72855911 0.28657237] [0.46827578 0.72855911 0.21342763] [0.03172422 0.22855911 0.28657237] [0.96827578 0.22855911 0.21342763] [0.46827578 0.27144089 0.71342763] [0.53172422 0.27144089 0.78657237] [0.96827578 0.77144089 0.71342763] [0.03172422 0.77144089 0.78657237] [0.76206299 0.51124538 0.26861054] [0.23793701 0.51124538 0.23138946] [0.26206299 0.01124538 0.26861054] [0.73793701 0.01124538 0.23138946] [0.23793701 0.48875462 0.73138946] [0.76206299 0.48875462 0.76861054] [0.73793701 0.98875462 0.73138946] [0.26206299 0.98875462 0.76861054] [0.70775787 0.22831638 0.27480126] [0.29224213 0.22831638 0.22519874] [0.20775787 0.72831638 0.27480126] [0.79224213 0.72831638 0.22519874] [0.29224213 0.77168362 0.72519874] [0.70775787 0.77168362 0.77480126] [0.79224213 0.27168362 0.72519874] [0.20775787 0.27168362 0.77480126] [0.29163861 0.38927213 0.21557996] [0.70836139 0.38927213 0.28442004] [0.79163861 0.88927213 0.21557996] [0.20836139 0.88927213 0.28442004] [0.70836139 0.61072787 0.78442004] [0.29163861 0.61072787 0.71557996] [0.20836139 0.11072787 0.78442004] [0.79163861 0.11072787 0.71557996] [0.22809149 0.34761784 0.23874297] [0.77190851 0.34761784 0.26125703] [0.72809149 0.84761784 0.23874297] [0.27190851 0.84761784 0.26125703] [0.77190851 0.65238216 0.76125703] [0.22809149 0.65238216 0.73874297] [0.27190851 0.15238216 0.76125703] [0.72809149 0.15238216 0.73874297] [0.32285823 0.61068139 0.18806843] [0.67714177 0.61068139 0.31193157] [0.82285823 0.11068139 0.18806843] [0.17714177 0.11068139 0.31193157] [0.67714177 0.38931861 0.81193157] [0.32285823 0.38931861 0.68806843] [0.17714177 0.88931861 0.81193157] [0.82285823 0.88931861 0.68806843] [0.89465784 0.42442003 0.29527327] [0.10534216 0.42442003 0.20472673] [0.39465784 0.92442003 0.29527327] [0.60534216 0.92442003 0.20472673] [0.10534216 0.57557997 0.70472673] [0.89465784 0.57557997 0.79527327] [0.60534216 0.07557997 0.70472673] [0.39465784 0.07557997 0.79527327] [0.69628404 0.22136225 0.32471553] [0.30371596 0.22136225 0.17528447] [0.19628404 0.72136225 0.32471553] [0.80371596 0.72136225 0.17528447] [0.30371596 0.77863775 0.67528447] [0.69628404 0.77863775 0.82471553] [0.80371596 0.27863775 0.67528447] [0.19628404 0.27863775 0.82471553] [0.12915559 0.47266814 0.27377407] [0.87084441 0.47266814 0.22622593] [0.62915559 0.97266814 0.27377407] [0.37084441 0.97266814 0.22622593] [0.87084441 0.52733186 0.72622593] [0.12915559 0.52733186 0.77377407] [0.37084441 0.02733186 0.72622593] [0.62915559 0.02733186 0.77377407] [0.42364705 0.90717147 0.16066079] [0.57635295 0.90717147 0.33933921] [0.92364705 0.40717147 0.16066079] [0.07635295 0.40717147 0.33933921] [0.57635295 0.09282853 0.83933921] [0.42364705 0.09282853 0.66066079] [0.07635295 0.59282853 0.83933921] [0.92364705 0.59282853 0.66066079] [0.45851586 0.33100165 0.21840844] [0.54148414 0.33100165 0.28159156] [0.95851586 0.83100165 0.21840844] [0.04148414 0.83100165 0.28159156] [0.54148414 0.66899835 0.78159156] [0.45851586 0.66899835 0.71840844] [0.04148414 0.16899835 0.78159156] [0.95851586 0.16899835 0.71840844] [0.83074869 0.75388877 0.27078798] [0.16925131 0.75388877 0.22921202] [0.33074869 0.25388877 0.27078798] [0.66925131 0.25388877 0.22921202] [0.16925131 0.24611123 0.72921202] [0.83074869 0.24611123 0.77078798] [0.66925131 0.74611123 0.72921202] [0.33074869 0.74611123 0.77078798]] cellpar = Cell([[5.0152602720343715, 3.878015570366782e-17, 2.226784683462695], [-4.362947676708198e-17, 3.5843610642019406, -5.649662251780873e-17], [-7.5212599605558, -3.896571109907366e-16, 18.46147436157837]]) forces = [[-6.83184459e-10 1.50931576e-09 -8.39892777e-10] [ 6.83184459e-10 1.50931576e-09 8.39892777e-10] [-6.83184459e-10 1.50931576e-09 -8.39892777e-10] [ 6.83184459e-10 1.50931576e-09 8.39892777e-10] [ 6.83184459e-10 -1.50931576e-09 8.39892777e-10] [-6.83184459e-10 -1.50931576e-09 -8.39892777e-10] [ 6.83184459e-10 -1.50931576e-09 8.39892777e-10] [-6.83184459e-10 -1.50931576e-09 -8.39892777e-10] [ 6.41498836e-09 1.26263730e-09 -7.83718205e-10] [-6.41498836e-09 1.26263730e-09 7.83718205e-10] [ 6.41498836e-09 1.26263730e-09 -7.83718205e-10] [-6.41498836e-09 1.26263730e-09 7.83718205e-10] [-6.41498836e-09 -1.26263730e-09 7.83718205e-10] [ 6.41498836e-09 -1.26263730e-09 -7.83718205e-10] [-6.41498836e-09 -1.26263730e-09 7.83718205e-10] [ 6.41498836e-09 -1.26263730e-09 -7.83718205e-10] [ 2.03143695e-09 1.48060105e-09 1.84518195e-09] [-2.03143695e-09 1.48060105e-09 -1.84518195e-09] [ 2.03143695e-09 1.48060105e-09 1.84518195e-09] [-2.03143695e-09 1.48060105e-09 -1.84518195e-09] [-2.03143695e-09 -1.48060105e-09 -1.84518195e-09] [ 2.03143695e-09 -1.48060105e-09 1.84518195e-09] [-2.03143695e-09 -1.48060105e-09 -1.84518195e-09] [ 2.03143695e-09 -1.48060105e-09 1.84518195e-09] [-2.88471455e-09 -1.44732548e-09 -2.09990514e-09] [ 2.88471455e-09 -1.44732548e-09 2.09990514e-09] [-2.88471455e-09 -1.44732548e-09 -2.09990514e-09] [ 2.88471455e-09 -1.44732548e-09 2.09990514e-09] [ 2.88471455e-09 1.44732548e-09 2.09990514e-09] [-2.88471455e-09 1.44732548e-09 -2.09990514e-09] [ 2.88471455e-09 1.44732548e-09 2.09990514e-09] [-2.88471455e-09 1.44732548e-09 -2.09990514e-09] [-1.11433330e-09 -1.25406595e-09 1.05065724e-10] [ 1.11433330e-09 -1.25406595e-09 -1.05065724e-10] [-1.11433330e-09 -1.25406595e-09 1.05065724e-10] [ 1.11433330e-09 -1.25406595e-09 -1.05065724e-10] [ 1.11433330e-09 1.25406595e-09 -1.05065724e-10] [-1.11433330e-09 1.25406595e-09 1.05065724e-10] [ 1.11433330e-09 1.25406595e-09 -1.05065724e-10] [-1.11433330e-09 1.25406595e-09 1.05065724e-10] [ 4.21549956e-10 -7.49236279e-10 1.18084014e-09] [-4.21549956e-10 -7.49236279e-10 -1.18084014e-09] [ 4.21549956e-10 -7.49236279e-10 1.18084014e-09] [-4.21549956e-10 -7.49236279e-10 -1.18084014e-09] [-4.21549956e-10 7.49236279e-10 -1.18084014e-09] [ 4.21549956e-10 7.49236279e-10 1.18084014e-09] [-4.21549956e-10 7.49236279e-10 -1.18084014e-09] [ 4.21549956e-10 7.49236279e-10 1.18084014e-09] [-1.03122808e-09 -8.78900774e-09 -9.16457142e-11] [ 1.03122808e-09 -8.78900774e-09 9.16457142e-11] [-1.03122808e-09 -8.78900774e-09 -9.16457142e-11] [ 1.03122808e-09 -8.78900774e-09 9.16457142e-11] [ 1.03122808e-09 8.78900774e-09 9.16457142e-11] [-1.03122808e-09 8.78900774e-09 -9.16457142e-11] [ 1.03122808e-09 8.78900774e-09 9.16457142e-11] [-1.03122808e-09 8.78900774e-09 -9.16457142e-11] [-6.49496586e-09 3.13708270e-09 5.84007931e-09] [ 6.49496586e-09 3.13708270e-09 -5.84007931e-09] [-6.49496586e-09 3.13708270e-09 5.84007931e-09] [ 6.49496586e-09 3.13708270e-09 -5.84007931e-09] [ 6.49496586e-09 -3.13708270e-09 -5.84007931e-09] [-6.49496586e-09 -3.13708270e-09 5.84007931e-09] [ 6.49496586e-09 -3.13708270e-09 -5.84007931e-09] [-6.49496586e-09 -3.13708270e-09 5.84007931e-09] [ 5.60678872e-09 1.52331659e-09 -1.49478446e-09] [-5.60678872e-09 1.52331659e-09 1.49478446e-09] [ 5.60678872e-09 1.52331659e-09 -1.49478446e-09] [-5.60678872e-09 1.52331659e-09 1.49478446e-09] [-5.60678872e-09 -1.52331659e-09 1.49478446e-09] [ 5.60678872e-09 -1.52331659e-09 -1.49478446e-09] [-5.60678872e-09 -1.52331659e-09 1.49478446e-09] [ 5.60678872e-09 -1.52331659e-09 -1.49478446e-09] [-3.47696090e-10 -7.44350937e-10 7.45357590e-10] [ 3.47696090e-10 -7.44350937e-10 -7.45357590e-10] [-3.47696090e-10 -7.44350937e-10 7.45357590e-10] [ 3.47696090e-10 -7.44350937e-10 -7.45357590e-10] [ 3.47696090e-10 7.44350937e-10 -7.45357590e-10] [-3.47696090e-10 7.44350937e-10 7.45357590e-10] [ 3.47696090e-10 7.44350937e-10 -7.45357590e-10] [-3.47696090e-10 7.44350937e-10 7.45357590e-10] [ 6.52008023e-09 -2.23182258e-09 -1.20802372e-09] [-6.52008023e-09 -2.23182258e-09 1.20802372e-09] [ 6.52008023e-09 -2.23182258e-09 -1.20802372e-09] [-6.52008023e-09 -2.23182258e-09 1.20802372e-09] [-6.52008023e-09 2.23182258e-09 1.20802372e-09] [ 6.52008023e-09 2.23182258e-09 -1.20802372e-09] [-6.52008023e-09 2.23182258e-09 1.20802372e-09] [ 6.52008023e-09 2.23182258e-09 -1.20802372e-09] [-7.24795097e-09 -2.44123486e-09 5.00060437e-09] [ 7.24795097e-09 -2.44123486e-09 -5.00060437e-09] [-7.24795097e-09 -2.44123486e-09 5.00060437e-09] [ 7.24795097e-09 -2.44123486e-09 -5.00060437e-09] [ 7.24795097e-09 2.44123486e-09 -5.00060437e-09] [-7.24795097e-09 2.44123486e-09 5.00060437e-09] [ 7.24795097e-09 2.44123486e-09 -5.00060437e-09] [-7.24795097e-09 2.44123486e-09 5.00060437e-09] [ 2.90887912e-09 6.73063404e-10 -3.32089944e-09] [-2.90887912e-09 6.73063404e-10 3.32089944e-09] [ 2.90887912e-09 6.73063404e-10 -3.32089944e-09] [-2.90887912e-09 6.73063404e-10 3.32089944e-09] [-2.90887912e-09 -6.73063404e-10 3.32089944e-09] [ 2.90887912e-09 -6.73063404e-10 -3.32089944e-09] [-2.90887912e-09 -6.73063404e-10 3.32089944e-09] [ 2.90887912e-09 -6.73063404e-10 -3.32089944e-09] [ 4.91067667e-09 5.77707602e-09 2.86425522e-09] [-4.91067667e-09 5.77707602e-09 -2.86425522e-09] [ 4.91067667e-09 5.77707602e-09 2.86425522e-09] [-4.91067667e-09 5.77707602e-09 -2.86425522e-09] [-4.91067667e-09 -5.77707602e-09 -2.86425522e-09] [ 4.91067667e-09 -5.77707602e-09 2.86425522e-09] [-4.91067667e-09 -5.77707602e-09 -2.86425522e-09] [ 4.91067667e-09 -5.77707602e-09 2.86425522e-09] [-5.04264368e-09 5.94822232e-09 8.07398610e-09] [ 5.04264368e-09 5.94822232e-09 -8.07398610e-09] [-5.04264368e-09 5.94822232e-09 8.07398610e-09] [ 5.04264368e-09 5.94822232e-09 -8.07398610e-09] [ 5.04264368e-09 -5.94822232e-09 -8.07398610e-09] [-5.04264368e-09 -5.94822232e-09 8.07398610e-09] [ 5.04264368e-09 -5.94822232e-09 -8.07398610e-09] [-5.04264368e-09 -5.94822232e-09 8.07398610e-09] [-2.75202321e-09 -3.65427655e-09 2.64533535e-09] [ 2.75202321e-09 -3.65427655e-09 -2.64533535e-09] [-2.75202321e-09 -3.65427655e-09 2.64533535e-09] [ 2.75202321e-09 -3.65427655e-09 -2.64533535e-09] [ 2.75202321e-09 3.65427655e-09 -2.64533535e-09] [-2.75202321e-09 3.65427655e-09 2.64533535e-09] [ 2.75202321e-09 3.65427655e-09 -2.64533535e-09] [-2.75202321e-09 3.65427655e-09 2.64533535e-09]] stress = [ 6.95509177e-11 -3.71100024e-10 5.14727246e-11 -4.65524728e-29 1.64123079e-11 1.83139689e-27] energy per atom = -40.84950703421585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0