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 09:28:57 -664.062578 158.099941 BFGS: 1 09:28:58 -815.410664 50.367084 BFGS: 2 09:28:58 -863.070565 76.130830 BFGS: 3 09:28:58 -902.982355 48.762936 BFGS: 4 09:28:59 -903.052246 58.663626 BFGS: 5 09:28:59 -913.678943 33.823827 BFGS: 6 09:28:59 -932.242333 18.024924 BFGS: 7 09:28:59 -938.398566 20.563363 BFGS: 8 09:28:59 -932.548462 30.986567 BFGS: 9 09:29:00 -930.627781 19.789236 BFGS: 10 09:29:00 -933.653094 36.587532 BFGS: 11 09:29:00 -946.266366 16.268321 BFGS: 12 09:29:01 -936.018388 46.917217 BFGS: 13 09:29:01 -935.013690 43.949159 BFGS: 14 09:29:01 -952.038438 32.436401 BFGS: 15 09:29:02 -959.966375 16.180780 BFGS: 16 09:29:02 -969.492740 15.564148 BFGS: 17 09:29:02 -978.489412 15.197811 BFGS: 18 09:29:02 -986.671390 13.090011 BFGS: 19 09:29:03 -996.277034 12.171410 BFGS: 20 09:29:03 -1002.903832 15.775897 BFGS: 21 09:29:03 -1009.099037 21.816569 BFGS: 22 09:29:03 -1015.707989 27.784038 BFGS: 23 09:29:03 -1021.257153 33.248583 BFGS: 24 09:29:03 -1038.998788 30.271092 BFGS: 25 09:29:03 -1050.658823 28.871382 BFGS: 26 09:29:03 -1060.315534 22.337029 BFGS: 27 09:29:04 -1068.390974 20.987768 BFGS: 28 09:29:04 -1075.762423 22.075503 BFGS: 29 09:29:04 -1083.872083 22.127489 BFGS: 30 09:29:04 -1091.956356 21.795542 BFGS: 31 09:29:04 -1099.756656 21.518860 BFGS: 32 09:29:04 -1107.171286 25.465697 BFGS: 33 09:29:04 -1114.519326 33.868868 BFGS: 34 09:29:05 -1121.526167 43.531105 BFGS: 35 09:29:05 -1128.621068 48.495194 BFGS: 36 09:29:05 -1134.629399 56.688191 BFGS: 37 09:29:05 -1141.093999 53.537408 BFGS: 38 09:29:05 -1147.746825 49.726454 BFGS: 39 09:29:05 -1155.017686 42.778006 BFGS: 40 09:29:05 -1162.679933 35.268405 BFGS: 41 09:29:05 -1170.378604 35.740726 BFGS: 42 09:29:06 -1178.266606 41.396625 BFGS: 43 09:29:06 -1186.288215 48.157629 BFGS: 44 09:29:06 -1194.314254 54.757722 BFGS: 45 09:29:06 -1202.362635 61.934549 BFGS: 46 09:29:06 -1210.223282 68.679466 BFGS: 47 09:29:06 -1217.907215 75.345899 BFGS: 48 09:29:06 -1225.176519 78.216429 BFGS: 49 09:29:06 -1232.731930 80.971225 BFGS: 50 09:29:06 -1240.196711 81.926111 BFGS: 51 09:29:06 -1247.699829 83.208809 BFGS: 52 09:29:06 -1255.156634 83.369072 BFGS: 53 09:29:07 -1262.650742 83.495452 BFGS: 54 09:29:07 -1270.191935 82.551070 BFGS: 55 09:29:07 -1277.797632 83.070040 BFGS: 56 09:29:07 -1285.451152 83.459405 BFGS: 57 09:29:07 -1292.981256 84.783351 BFGS: 58 09:29:07 -1300.424117 82.123077 BFGS: 59 09:29:07 -1307.433492 80.755628 BFGS: 60 09:29:07 -1314.654252 76.022678 BFGS: 61 09:29:08 -1321.585164 70.942450 BFGS: 62 09:29:08 -1328.639315 65.254269 BFGS: 63 09:29:08 -1335.263466 59.763467 BFGS: 64 09:29:08 -1341.930476 55.180824 BFGS: 65 09:29:08 -1348.283205 51.064985 BFGS: 66 09:29:08 -1354.608107 47.584018 BFGS: 67 09:29:08 -1360.875746 44.332954 BFGS: 68 09:29:08 -1367.149766 41.172910 BFGS: 69 09:29:08 -1373.364401 39.381177 BFGS: 70 09:29:08 -1379.267488 38.419804 BFGS: 71 09:29:09 -1384.829453 37.929569 BFGS: 72 09:29:09 -1390.185424 37.766514 BFGS: 73 09:29:09 -1395.586559 37.419295 BFGS: 74 09:29:09 -1400.945958 37.375771 BFGS: 75 09:29:09 -1406.380828 37.402124 BFGS: 76 09:29:09 -1411.855959 37.423356 BFGS: 77 09:29:09 -1417.343102 37.410964 BFGS: 78 09:29:09 -1422.794829 37.313088 BFGS: 79 09:29:10 -1428.174349 37.073566 BFGS: 80 09:29:10 -1433.444532 36.748509 BFGS: 81 09:29:10 -1438.624719 36.229695 BFGS: 82 09:29:10 -1443.679565 35.701944 BFGS: 83 09:29:10 -1448.729392 35.054400 BFGS: 84 09:29:10 -1453.715412 34.371809 BFGS: 85 09:29:10 -1458.707468 33.681976 BFGS: 86 09:29:10 -1463.691426 32.926145 BFGS: 87 09:29:10 -1468.670123 32.165504 BFGS: 88 09:29:10 -1473.655454 31.287464 BFGS: 89 09:29:11 -1478.638303 31.957163 BFGS: 90 09:29:11 -1483.637158 32.717339 BFGS: 91 09:29:11 -1488.631544 33.315861 BFGS: 92 09:29:11 -1493.653684 34.055074 BFGS: 93 09:29:11 -1498.700061 34.595198 BFGS: 94 09:29:11 -1503.783269 35.195357 BFGS: 95 09:29:11 -1508.899761 35.710323 BFGS: 96 09:29:12 -1514.042530 36.206763 BFGS: 97 09:29:12 -1519.204529 36.657252 BFGS: 98 09:29:12 -1524.390108 37.078444 BFGS: 99 09:29:12 -1529.596580 37.459695 BFGS: 100 09:29:12 -1534.830568 37.808457 BFGS: 101 09:29:12 -1540.088400 38.122582 BFGS: 102 09:29:12 -1545.373104 38.418795 BFGS: 103 09:29:13 -1550.683139 38.790455 BFGS: 104 09:29:13 -1556.026099 40.098521 BFGS: 105 09:29:13 -1561.389016 41.394114 BFGS: 106 09:29:13 -1566.774396 42.442234 BFGS: 107 09:29:14 -1572.186987 43.443815 BFGS: 108 09:29:14 -1577.610601 44.263556 BFGS: 109 09:29:14 -1583.061665 45.830825 BFGS: 110 09:29:15 -1588.523248 47.622499 BFGS: 111 09:29:15 -1594.001923 49.154127 BFGS: 112 09:29:15 -1599.488612 50.786829 BFGS: 113 09:29:16 -1604.989533 52.154496 BFGS: 114 09:29:16 -1610.509932 53.620239 BFGS: 115 09:29:16 -1616.029487 54.834491 BFGS: 116 09:29:17 -1621.574921 56.135931 BFGS: 117 09:29:17 -1627.111051 57.214165 BFGS: 118 09:29:17 -1632.671099 58.313569 BFGS: 119 09:29:18 -1638.231776 59.238201 BFGS: 120 09:29:18 -1643.801946 60.153769 BFGS: 121 09:29:18 -1649.357646 60.877157 BFGS: 122 09:29:19 -1654.914663 61.635122 BFGS: 123 09:29:19 -1660.442550 62.133204 BFGS: 124 09:29:19 -1665.953304 62.755524 BFGS: 125 09:29:20 -1671.409280 63.053636 BFGS: 126 09:29:20 -1676.793815 63.593220 BFGS: 127 09:29:21 -1682.087489 63.837810 BFGS: 128 09:29:21 -1687.304490 64.309830 BFGS: 129 09:29:21 -1692.471177 64.522727 BFGS: 130 09:29:21 -1697.559562 64.796347 BFGS: 131 09:29:22 -1702.542493 64.445063 BFGS: 132 09:29:22 -1707.356076 63.708158 BFGS: 133 09:29:22 -1712.069093 62.516210 BFGS: 134 09:29:23 -1716.734818 63.023734 BFGS: 135 09:29:23 -1721.391678 63.588552 BFGS: 136 09:29:24 -1726.077163 63.925970 BFGS: 137 09:29:24 -1730.788008 63.802204 BFGS: 138 09:29:24 -1735.499629 63.591930 BFGS: 139 09:29:25 -1740.144773 62.887934 BFGS: 140 09:29:25 -1744.749401 62.036004 BFGS: 141 09:29:25 -1749.320037 60.978291 BFGS: 142 09:29:26 -1753.912208 59.686123 BFGS: 143 09:29:26 -1758.479165 58.195965 BFGS: 144 09:29:26 -1763.087728 57.211122 BFGS: 145 09:29:26 -1768.332079 56.868909 BFGS: 146 09:29:27 -1772.533169 56.970727 BFGS: 147 09:29:27 -1776.852006 57.256708 BFGS: 148 09:29:27 -1781.149002 58.339988 BFGS: 149 09:29:28 -1785.479408 59.804186 BFGS: 150 09:29:28 -1789.794739 60.995922 BFGS: 151 09:29:28 -1794.203455 62.279058 BFGS: 152 09:29:29 -1798.597292 63.437817 BFGS: 153 09:29:29 -1803.054819 64.516454 BFGS: 154 09:29:29 -1807.478752 65.726061 BFGS: 155 09:29:29 -1811.911903 66.408332 BFGS: 156 09:29:30 -1816.339133 67.726202 BFGS: 157 09:29:30 -1820.684059 68.110999 BFGS: 158 09:29:30 -1825.021029 69.054936 BFGS: 159 09:29:30 -1829.351277 69.663016 BFGS: 160 09:29:30 -1833.540121 70.170660 BFGS: 161 09:29:30 -1837.884894 70.709502 BFGS: 162 09:29:31 -1842.061805 71.072782 BFGS: 163 09:29:31 -1846.359935 71.304388 BFGS: 164 09:29:31 -1850.607415 71.495667 BFGS: 165 09:29:31 -1854.937415 71.443370 BFGS: 166 09:29:32 -1859.308357 71.335618 BFGS: 167 09:29:32 -1863.720077 71.076796 BFGS: 168 09:29:32 -1868.228213 70.582192 BFGS: 169 09:29:32 -1872.724773 70.097147 BFGS: 170 09:29:33 -1877.289068 69.332825 BFGS: 171 09:29:33 -1881.842671 68.581626 BFGS: 172 09:29:33 -1886.420105 67.606863 BFGS: 173 09:29:34 -1890.990266 66.644456 BFGS: 174 09:29:34 -1895.554941 65.492807 BFGS: 175 09:29:34 -1900.113651 64.359893 BFGS: 176 09:29:34 -1904.637365 63.129120 BFGS: 177 09:29:35 -1909.171954 61.845831 BFGS: 178 09:29:35 -1913.644116 60.609876 BFGS: 179 09:29:35 -1918.160717 59.263974 BFGS: 180 09:29:35 -1922.582327 57.977070 BFGS: 181 09:29:36 -1927.067956 56.642214 BFGS: 182 09:29:36 -1931.498828 55.294546 BFGS: 183 09:29:36 -1935.936612 53.952149 BFGS: 184 09:29:36 -1940.346690 52.595715 BFGS: 185 09:29:36 -1944.728909 53.295164 BFGS: 186 09:29:36 -1949.067311 54.325986 BFGS: 187 09:29:36 -1953.345932 55.240001 BFGS: 188 09:29:37 -1957.548716 55.794414 BFGS: 189 09:29:37 -1961.653255 56.251948 BFGS: 190 09:29:37 -1965.652487 56.204324 BFGS: 191 09:29:37 -1969.539477 56.229381 BFGS: 192 09:29:37 -1973.321948 55.596398 BFGS: 193 09:29:37 -1977.036780 55.456743 BFGS: 194 09:29:37 -1980.659188 54.295892 BFGS: 195 09:29:37 -1984.302314 54.222717 BFGS: 196 09:29:37 -1987.857684 53.165816 BFGS: 197 09:29:37 -1991.491723 52.536042 BFGS: 198 09:29:38 -1995.109951 52.075288 BFGS: 199 09:29:38 -1998.771142 51.338321 BFGS: 200 09:29:38 -2002.424493 50.449815 BFGS: 201 09:29:38 -2006.009443 49.417783 BFGS: 202 09:29:38 -2009.508849 48.332619 BFGS: 203 09:29:38 -2012.935579 47.755179 BFGS: 204 09:29:38 -2016.248684 48.550992 BFGS: 205 09:29:38 -2019.569723 49.325564 BFGS: 206 09:29:39 -2022.802599 50.014314 BFGS: 207 09:29:39 -2026.073807 50.654396 BFGS: 208 09:29:39 -2029.371975 51.288503 BFGS: 209 09:29:39 -2032.707751 51.828582 BFGS: 210 09:29:39 -2036.074213 52.333890 BFGS: 211 09:29:39 -2039.463662 52.733906 BFGS: 212 09:29:40 -2042.876373 53.056390 BFGS: 213 09:29:40 -2046.309904 53.242653 BFGS: 214 09:29:40 -2049.766299 53.304610 BFGS: 215 09:29:40 -2053.237965 53.194821 BFGS: 216 09:29:40 -2056.727434 52.901305 BFGS: 217 09:29:40 -2060.226468 52.394845 BFGS: 218 09:29:41 -2063.734648 51.664398 BFGS: 219 09:29:41 -2067.229081 50.688015 BFGS: 220 09:29:41 -2070.718099 49.450988 BFGS: 221 09:29:41 -2074.176234 48.011953 BFGS: 222 09:29:42 -2077.604013 46.302425 BFGS: 223 09:29:42 -2081.014182 44.430280 BFGS: 224 09:29:42 -2084.373712 42.486623 BFGS: 225 09:29:42 -2087.740451 40.263116 BFGS: 226 09:29:43 -2091.079599 38.240081 BFGS: 227 09:29:43 -2094.434340 35.931775 BFGS: 228 09:29:43 -2097.809129 33.812579 BFGS: 229 09:29:44 -2101.200443 31.531967 BFGS: 230 09:29:44 -2104.635149 30.915637 BFGS: 231 09:29:44 -2108.073171 30.856219 BFGS: 232 09:29:44 -2111.543569 31.456470 BFGS: 233 09:29:44 -2115.011101 32.069798 BFGS: 234 09:29:45 -2118.484268 32.780853 BFGS: 235 09:29:45 -2121.952829 33.558691 BFGS: 236 09:29:45 -2125.416218 34.378204 BFGS: 237 09:29:45 -2128.871420 35.251524 BFGS: 238 09:29:46 -2132.315709 36.154707 BFGS: 239 09:29:46 -2135.741844 37.083464 BFGS: 240 09:29:46 -2139.146594 38.024996 BFGS: 241 09:29:46 -2142.528740 38.976648 BFGS: 242 09:29:47 -2145.887076 39.919716 BFGS: 243 09:29:47 -2149.215350 40.827078 BFGS: 244 09:29:47 -2152.512779 41.696583 BFGS: 245 09:29:47 -2155.769269 42.485244 BFGS: 246 09:29:47 -2158.988401 43.197887 BFGS: 247 09:29:47 -2162.157879 43.766550 BFGS: 248 09:29:47 -2165.284484 44.241628 BFGS: 249 09:29:48 -2168.347440 44.491583 BFGS: 250 09:29:48 -2171.375015 44.684558 BFGS: 251 09:29:48 -2174.329856 44.579303 BFGS: 252 09:29:48 -2177.250340 44.451491 BFGS: 253 09:29:48 -2180.111222 44.114035 BFGS: 254 09:29:48 -2182.934840 43.760898 BFGS: 255 09:29:48 -2185.711733 43.323198 BFGS: 256 09:29:48 -2188.447071 42.895840 BFGS: 257 09:29:49 -2191.140806 42.460609 BFGS: 258 09:29:49 -2193.796171 42.048341 BFGS: 259 09:29:49 -2196.420405 41.650513 BFGS: 260 09:29:49 -2199.017675 41.270654 BFGS: 261 09:29:49 -2201.593905 40.903220 BFGS: 262 09:29:49 -2204.154742 40.536158 BFGS: 263 09:29:49 -2206.706222 40.164002 BFGS: 264 09:29:50 -2209.256460 39.773628 BFGS: 265 09:29:50 -2211.806368 39.354984 BFGS: 266 09:29:50 -2214.339218 38.946557 BFGS: 267 09:29:50 -2217.633365 38.469550 BFGS: 268 09:29:50 -2221.012075 37.986832 BFGS: 269 09:29:50 -2224.405141 38.061277 BFGS: 270 09:29:50 -2227.992861 40.457682 BFGS: 271 09:29:51 -2231.953708 42.678747 BFGS: 272 09:29:51 -2236.517924 44.348960 BFGS: 273 09:29:51 -2241.912886 45.715344 BFGS: 274 09:29:51 -2248.343323 45.941238 BFGS: 275 09:29:51 -2255.841534 47.726370 BFGS: 276 09:29:52 -2264.265599 47.717382 BFGS: 277 09:29:52 -2271.639138 49.190398 BFGS: 278 09:29:52 -2276.047077 50.928856 BFGS: 279 09:29:52 -2279.311562 53.860186 BFGS: 280 09:29:52 -2282.101496 54.035294 BFGS: 281 09:29:52 -2284.605638 56.629608 BFGS: 282 09:29:52 -2286.997876 56.661700 BFGS: 283 09:29:53 -2289.268001 57.746421 BFGS: 284 09:29:53 -2291.484870 58.429009 BFGS: 285 09:29:53 -2293.655189 58.985245 BFGS: 286 09:29:53 -2295.807855 59.688467 BFGS: 287 09:29:53 -2297.938779 59.985209 BFGS: 288 09:29:53 -2300.074488 60.693045 BFGS: 289 09:29:54 -2302.201219 60.936583 BFGS: 290 09:29:54 -2304.335738 61.441219 BFGS: 291 09:29:54 -2306.473507 61.753987 BFGS: 292 09:29:54 -2308.617984 62.113788 BFGS: 293 09:29:54 -2310.767693 62.406274 BFGS: 294 09:29:54 -2312.920471 62.673834 BFGS: 295 09:29:54 -2315.073692 62.913210 BFGS: 296 09:29:54 -2317.227466 63.121442 BFGS: 297 09:29:55 -2319.379216 63.313064 BFGS: 298 09:29:55 -2321.530061 63.464129 BFGS: 299 09:29:55 -2323.677246 63.600042 BFGS: 300 09:29:55 -2325.821109 63.705026 BFGS: 301 09:29:55 -2327.961032 63.796347 BFGS: 302 09:29:55 -2330.097179 63.860997 BFGS: 303 09:29:55 -2332.227557 63.901797 BFGS: 304 09:29:55 -2334.352319 63.926954 BFGS: 305 09:29:55 -2336.472683 63.913815 BFGS: 306 09:29:55 -2338.586624 63.903068 BFGS: 307 09:29:56 -2340.694964 63.853120 BFGS: 308 09:29:56 -2342.797636 63.803555 BFGS: 309 09:29:56 -2344.896043 63.711424 BFGS: 310 09:29:56 -2346.989011 63.639362 BFGS: 311 09:29:56 -2349.078337 63.492385 BFGS: 312 09:29:56 -2351.161350 63.403251 BFGS: 313 09:29:56 -2353.242163 63.200155 BFGS: 314 09:29:56 -2355.315657 63.106775 BFGS: 315 09:29:56 -2357.386214 62.845570 BFGS: 316 09:29:56 -2359.450482 62.740421 BFGS: 317 09:29:57 -2361.511793 62.455412 BFGS: 318 09:29:57 -2363.567436 62.302555 BFGS: 319 09:29:57 -2365.619161 62.005707 BFGS: 320 09:29:57 -2367.666242 61.795805 BFGS: 321 09:29:57 -2369.709518 61.501958 BFGS: 322 09:29:57 -2371.748743 61.323892 BFGS: 323 09:29:57 -2373.786196 61.151487 BFGS: 324 09:29:57 -2375.818079 60.974962 BFGS: 325 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-4885.805856 42.161270 BFGS: 1980 09:37:51 -4886.510816 42.109522 BFGS: 1981 09:37:51 -4887.224628 42.045982 BFGS: 1982 09:37:52 -4887.940172 41.979384 BFGS: 1983 09:37:52 -4888.666218 41.898269 BFGS: 1984 09:37:52 -4889.392875 41.816513 BFGS: 1985 09:37:52 -4890.131061 41.717660 BFGS: 1986 09:37:53 -4890.868980 41.621024 BFGS: 1987 09:37:53 -4891.619977 41.504667 BFGS: 1988 09:37:53 -4892.369573 41.392738 BFGS: 1989 09:37:54 -4893.133856 41.259071 BFGS: 1990 09:37:54 -4893.895531 41.132743 BFGS: 1991 09:37:54 -4894.670979 40.982989 BFGS: 1992 09:37:55 -4895.444124 40.840789 BFGS: 1993 09:37:55 -4896.233906 40.673980 BFGS: 1994 09:37:55 -4897.021212 40.518557 BFGS: 1995 09:37:56 -4897.824569 40.334218 BFGS: 1996 09:37:56 -4898.624717 40.158979 BFGS: 1997 09:37:56 -4899.441063 39.959811 BFGS: 1998 09:37:57 -4900.253881 39.769048 BFGS: 1999 09:37:57 -4901.082431 39.555512 BFGS: 2000 09:37:57 -4901.906263 39.350733 BFGS: 2001 09:37:57 -4902.747573 39.121089 BFGS: 2002 09:37:58 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09:41:09 -5131.717957 2.862837 BFGS: 2561 09:41:10 -5131.728893 2.552880 BFGS: 2562 09:41:10 -5131.732171 2.366739 BFGS: 2563 09:41:10 -5131.733989 2.282419 BFGS: 2564 09:41:11 -5131.735262 2.255683 BFGS: 2565 09:41:11 -5131.735854 2.286127 BFGS: 2566 09:41:11 -5131.736242 2.304934 BFGS: 2567 09:41:11 -5131.736719 2.315338 BFGS: 2568 09:41:12 -5131.737347 2.301288 BFGS: 2569 09:41:12 -5131.738034 2.269294 BFGS: 2570 09:41:13 -5131.738867 2.236619 BFGS: 2571 09:41:13 -5131.740338 2.191996 BFGS: 2572 09:41:13 -5131.743186 2.155164 BFGS: 2573 09:41:13 -5131.749223 2.103589 BFGS: 2574 09:41:14 -5131.760693 2.060626 BFGS: 2575 09:41:14 -5131.778852 1.979854 BFGS: 2576 09:41:14 -5131.800178 1.886187 BFGS: 2577 09:41:15 -5131.823817 1.761341 BFGS: 2578 09:41:15 -5131.848696 1.632398 BFGS: 2579 09:41:15 -5131.873885 1.506277 BFGS: 2580 09:41:16 -5131.898674 1.426437 BFGS: 2581 09:41:16 -5131.922701 1.344873 BFGS: 2582 09:41:16 -5131.945499 1.287082 BFGS: 2583 09:41:17 -5131.966651 1.291972 BFGS: 2584 09:41:17 -5131.985678 1.338972 BFGS: 2585 09:41:18 -5132.002292 1.424732 BFGS: 2586 09:41:18 -5132.016062 1.525496 BFGS: 2587 09:41:19 -5132.026542 1.647369 BFGS: 2588 09:41:19 -5132.033179 1.768527 BFGS: 2589 09:41:20 -5132.035200 1.809773 BFGS: 2590 09:41:20 -5132.036098 1.771059 BFGS: 2591 09:41:20 -5132.037258 1.659341 BFGS: 2592 09:41:21 -5132.037735 1.590980 BFGS: 2593 09:41:21 -5132.038387 1.527704 BFGS: 2594 09:41:22 -5132.039542 1.455128 BFGS: 2595 09:41:22 -5132.042344 1.363667 BFGS: 2596 09:41:22 -5132.047987 1.295207 BFGS: 2597 09:41:23 -5132.059867 1.274466 BFGS: 2598 09:41:23 -5132.076819 1.340380 BFGS: 2599 09:41:23 -5132.094684 1.465549 BFGS: 2600 09:41:24 -5132.115365 1.579007 BFGS: 2601 09:41:24 -5132.139019 1.666146 BFGS: 2602 09:41:24 -5132.165427 1.724256 BFGS: 2603 09:41:25 -5132.194243 1.747334 BFGS: 2604 09:41:25 -5132.224142 1.745159 BFGS: 2605 09:41:25 -5132.255131 1.710680 BFGS: 2606 09:41:26 -5132.286071 1.642495 BFGS: 2607 09:41:26 -5132.316118 1.544617 BFGS: 2608 09:41:26 -5132.344341 1.417570 BFGS: 2609 09:41:27 -5132.369796 1.262736 BFGS: 2610 09:41:27 -5132.391343 1.082380 BFGS: 2611 09:41:27 -5132.408036 0.881783 BFGS: 2612 09:41:28 -5132.419055 0.772515 BFGS: 2613 09:41:28 -5132.422200 0.751725 BFGS: 2614 09:41:28 -5132.422762 0.752330 BFGS: 2615 09:41:29 -5132.423546 0.754315 BFGS: 2616 09:41:29 -5132.423648 0.754916 BFGS: 2617 09:41:30 -5132.423775 0.749210 BFGS: 2618 09:41:30 -5132.423978 0.741840 BFGS: 2619 09:41:30 -5132.424499 0.724710 BFGS: 2620 09:41:31 -5132.425583 0.700419 BFGS: 2621 09:41:31 -5132.427886 0.671670 BFGS: 2622 09:41:31 -5132.432185 0.649620 BFGS: 2623 09:41:32 -5132.439055 0.664943 BFGS: 2624 09:41:32 -5132.447363 0.616792 BFGS: 2625 09:41:32 -5132.454641 0.481294 BFGS: 2626 09:41:33 -5132.458394 0.298400 BFGS: 2627 09:41:33 -5132.459976 0.158776 BFGS: 2628 09:41:33 -5132.460483 0.101315 BFGS: 2629 09:41:34 -5132.460647 0.050003 BFGS: 2630 09:41:34 -5132.460691 0.036591 BFGS: 2631 09:41:35 -5132.460706 0.027811 BFGS: 2632 09:41:35 -5132.460711 0.023375 BFGS: 2633 09:41:36 -5132.460712 0.021691 BFGS: 2634 09:41:36 -5132.460713 0.020404 BFGS: 2635 09:41:36 -5132.460713 0.019589 BFGS: 2636 09:41:37 -5132.460713 0.019332 BFGS: 2637 09:41:38 -5132.460713 0.019208 BFGS: 2638 09:41:38 -5132.460714 0.019139 BFGS: 2639 09:41:38 -5132.460714 0.019107 BFGS: 2640 09:41:39 -5132.460714 0.019317 BFGS: 2641 09:41:39 -5132.460716 0.020314 BFGS: 2642 09:41:40 -5132.460719 0.021417 BFGS: 2643 09:41:40 -5132.460725 0.021880 BFGS: 2644 09:41:40 -5132.460736 0.019607 BFGS: 2645 09:41:41 -5132.460750 0.015839 BFGS: 2646 09:41:41 -5132.460759 0.007196 BFGS: 2647 09:41:42 -5132.460761 0.003430 BFGS: 2648 09:41:42 -5132.460762 0.002355 BFGS: 2649 09:41:42 -5132.460762 0.001428 BFGS: 2650 09:41:43 -5132.460762 0.000612 BFGS: 2651 09:41:43 -5132.460762 0.000249 BFGS: 2652 09:41:43 -5132.460762 0.000113 BFGS: 2653 09:41:44 -5132.460762 0.000038 BFGS: 2654 09:41:44 -5132.460762 0.000022 BFGS: 2655 09:41:44 -5132.460762 0.000011 BFGS: 2656 09:41:45 -5132.460762 0.000003 BFGS: 2657 09:41:45 -5132.460762 0.000001 BFGS: 2658 09:41:46 -5132.460762 0.000001 BFGS: 2659 09:41:46 -5132.460762 0.000000 BFGS: 2660 09:41:47 -5132.460762 0.000000 BFGS: 2661 09:41:47 -5132.460762 0.000000 BFGS: 2662 09:41:48 -5132.460762 0.000000 BFGS: 2663 09:41:48 -5132.460762 0.000000 BFGS: 2664 09:41:49 -5132.460762 0.000000 BFGS: 2665 09:41:49 -5132.460762 0.000000 BFGS: 2666 09:41:49 -5132.460762 0.000000 BFGS: 2667 09:41:50 -5132.460762 0.000000 BFGS: 2668 09:41:50 -5132.460762 0.000000 BFGS: 2669 09:41:50 -5132.460762 0.000000 Minimization converged after 2669 steps. Maximum force component: 8.611829835239537e-09 eV/Angstrom Maximum stress component: 8.442561186286669e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[0.19302447 0.09762685 0.1693056 ] [0.80697553 0.09762685 0.3306944 ] [0.69302447 0.59762685 0.1693056 ] [0.30697553 0.59762685 0.3306944 ] [0.80697553 0.90237315 0.8306944 ] [0.19302447 0.90237315 0.6693056 ] [0.30697553 0.40237315 0.8306944 ] [0.69302447 0.40237315 0.6693056 ] [0.89720154 0.34748537 0.24289379] [0.10279846 0.34748537 0.25710621] [0.39720154 0.84748537 0.24289379] [0.60279846 0.84748537 0.25710621] [0.10279846 0.65251463 0.75710621] [0.89720154 0.65251463 0.74289379] [0.60279846 0.15251463 0.75710621] [0.39720154 0.15251463 0.74289379] [0.85547397 0.72235805 0.30219123] [0.14452603 0.72235805 0.19780877] [0.35547397 0.22235805 0.30219123] [0.64452603 0.22235805 0.19780877] [0.14452603 0.27764195 0.69780877] [0.85547397 0.27764195 0.80219123] [0.64452603 0.77764195 0.69780877] [0.35547397 0.77764195 0.80219123] [0.42131424 0.3853353 0.19968854] [0.57868576 0.3853353 0.30031146] [0.92131424 0.8853353 0.19968854] [0.07868576 0.8853353 0.30031146] [0.57868576 0.6146647 0.80031146] [0.42131424 0.6146647 0.69968854] [0.07868576 0.1146647 0.80031146] [0.92131424 0.1146647 0.69968854] [0.47052265 0.05934425 0.26847023] [0.52947735 0.05934425 0.23152977] [0.97052265 0.55934425 0.26847023] [0.02947735 0.55934425 0.23152977] [0.52947735 0.94065575 0.73152977] [0.47052265 0.94065575 0.76847023] [0.02947735 0.44065575 0.73152977] [0.97052265 0.44065575 0.76847023] [0.71542912 0.79484949 0.28576115] [0.28457088 0.79484949 0.21423885] [0.21542912 0.29484949 0.28576115] [0.78457088 0.29484949 0.21423885] [0.28457088 0.20515051 0.71423885] [0.71542912 0.20515051 0.78576115] [0.78457088 0.70515051 0.71423885] [0.21542912 0.70515051 0.78576115] [0.79691697 0.59080179 0.26626661] [0.20308303 0.59080179 0.23373339] [0.29691697 0.09080179 0.26626661] [0.70308303 0.09080179 0.23373339] [0.20308303 0.40919821 0.73373339] [0.79691697 0.40919821 0.76626661] [0.70308303 0.90919821 0.73373339] [0.29691697 0.90919821 0.76626661] [0.29856858 0.63156973 0.22475726] [0.70143142 0.63156973 0.27524274] [0.79856858 0.13156973 0.22475726] [0.20143142 0.13156973 0.27524274] [0.70143142 0.36843027 0.77524274] [0.29856858 0.36843027 0.72475726] [0.20143142 0.86843027 0.77524274] [0.79856858 0.86843027 0.72475726] [0.24222506 0.75049623 0.23927069] [0.75777494 0.75049623 0.26072931] [0.74222506 0.25049623 0.23927069] [0.25777494 0.25049623 0.26072931] [0.75777494 0.24950377 0.76072931] [0.24222506 0.24950377 0.73927069] [0.25777494 0.74950377 0.76072931] [0.74222506 0.74950377 0.73927069] [0.40283768 0.08465621 0.1866282 ] [0.59716232 0.08465621 0.3133718 ] [0.90283768 0.58465621 0.1866282 ] [0.09716232 0.58465621 0.3133718 ] [0.59716232 0.91534379 0.8133718 ] [0.40283768 0.91534379 0.6866282 ] [0.09716232 0.41534379 0.8133718 ] [0.90283768 0.41534379 0.6866282 ] [0.90550053 0.75141568 0.24020615] [0.09449947 0.75141568 0.25979385] [0.40550053 0.25141568 0.24020615] [0.59449947 0.25141568 0.25979385] [0.09449947 0.24858432 0.75979385] [0.90550053 0.24858432 0.74020615] [0.59449947 0.74858432 0.75979385] [0.40550053 0.74858432 0.74020615] [0.60784703 0.66665648 0.31547204] [0.39215297 0.66665648 0.18452796] [0.10784703 0.16665648 0.31547204] [0.89215297 0.16665648 0.18452796] [0.39215297 0.33334352 0.68452796] [0.60784703 0.33334352 0.81547204] [0.89215297 0.83334352 0.68452796] [0.10784703 0.83334352 0.81547204] [0.21994862 0.04013203 0.23166003] [0.78005138 0.04013203 0.26833997] [0.71994862 0.54013203 0.23166003] [0.28005138 0.54013203 0.26833997] [0.78005138 0.95986797 0.76833997] [0.21994862 0.95986797 0.73166003] [0.28005138 0.45986797 0.76833997] [0.71994862 0.45986797 0.73166003] [0.52336312 0.53935555 0.22104037] [0.47663688 0.53935555 0.27895963] [0.02336312 0.03935555 0.22104037] [0.97663688 0.03935555 0.27895963] [0.47663688 0.46064445 0.77895963] [0.52336312 0.46064445 0.72104037] [0.97663688 0.96064445 0.77895963] [0.02336312 0.96064445 0.72104037] [0.56494269 0.86798534 0.19874356] [0.43505731 0.86798534 0.30125644] [0.06494269 0.36798534 0.19874356] [0.93505731 0.36798534 0.30125644] [0.43505731 0.13201466 0.80125644] [0.56494269 0.13201466 0.69874356] [0.93505731 0.63201466 0.80125644] [0.06494269 0.63201466 0.69874356] [0.73697836 0.38802556 0.29154763] [0.26302164 0.38802556 0.20845237] [0.23697836 0.88802556 0.29154763] [0.76302164 0.88802556 0.20845237] [0.26302164 0.61197444 0.70845237] [0.73697836 0.61197444 0.79154763] [0.76302164 0.11197444 0.70845237] [0.23697836 0.11197444 0.79154763]] cellpar = Cell([[6.099401092660218, 3.242261480574235e-17, 1.5693549253140664], [-3.3944239069611985e-17, 3.427296136149014, -1.944600125374753e-17], [-2.33309001959247, -1.6736460674872657e-16, 22.39980964101722]]) forces = [[ 2.18335913e-11 -3.17215854e-10 -6.04790100e-10] [-2.18335913e-11 -3.17215854e-10 6.04790100e-10] [ 2.18335913e-11 -3.17215854e-10 -6.04790100e-10] [-2.18335913e-11 -3.17215854e-10 6.04790100e-10] [-2.18335913e-11 3.17215854e-10 6.04790100e-10] [ 2.18335913e-11 3.17215854e-10 -6.04790100e-10] [-2.18335913e-11 3.17215854e-10 6.04790100e-10] [ 2.18335913e-11 3.17215854e-10 -6.04790100e-10] [ 8.61182984e-09 4.13112877e-09 -2.12832691e-09] [-8.61182984e-09 4.13112877e-09 2.12832691e-09] [ 8.61182984e-09 4.13112877e-09 -2.12832691e-09] [-8.61182984e-09 4.13112877e-09 2.12832691e-09] [-8.61182984e-09 -4.13112877e-09 2.12832691e-09] [ 8.61182984e-09 -4.13112877e-09 -2.12832691e-09] [-8.61182984e-09 -4.13112877e-09 2.12832691e-09] [ 8.61182984e-09 -4.13112877e-09 -2.12832691e-09] [-1.92113200e-09 3.75432425e-09 -1.22026498e-09] [ 1.92113200e-09 3.75432425e-09 1.22026498e-09] [-1.92113200e-09 3.75432425e-09 -1.22026498e-09] [ 1.92113200e-09 3.75432425e-09 1.22026498e-09] [ 1.92113200e-09 -3.75432425e-09 1.22026498e-09] [-1.92113200e-09 -3.75432425e-09 -1.22026498e-09] [ 1.92113200e-09 -3.75432425e-09 1.22026498e-09] [-1.92113200e-09 -3.75432425e-09 -1.22026498e-09] [ 5.06640600e-10 7.47091565e-10 -3.04783195e-10] [-5.06640600e-10 7.47091565e-10 3.04783195e-10] [ 5.06640600e-10 7.47091565e-10 -3.04783195e-10] [-5.06640600e-10 7.47091565e-10 3.04783195e-10] [-5.06640600e-10 -7.47091565e-10 3.04783195e-10] [ 5.06640600e-10 -7.47091565e-10 -3.04783195e-10] [-5.06640600e-10 -7.47091565e-10 3.04783195e-10] [ 5.06640600e-10 -7.47091565e-10 -3.04783195e-10] [ 1.79260036e-10 -2.71710748e-09 5.99268661e-10] [-1.79260036e-10 -2.71710748e-09 -5.99268661e-10] [ 1.79260036e-10 -2.71710748e-09 5.99268661e-10] [-1.79260036e-10 -2.71710748e-09 -5.99268661e-10] [-1.79260036e-10 2.71710748e-09 -5.99268661e-10] [ 1.79260036e-10 2.71710748e-09 5.99268661e-10] [-1.79260036e-10 2.71710748e-09 -5.99268661e-10] [ 1.79260036e-10 2.71710748e-09 5.99268661e-10] [ 3.94215510e-09 7.93350603e-10 2.64410263e-09] [-3.94215510e-09 7.93350603e-10 -2.64410263e-09] [ 3.94215510e-09 7.93350603e-10 2.64410263e-09] [-3.94215510e-09 7.93350603e-10 -2.64410263e-09] [-3.94215510e-09 -7.93350603e-10 -2.64410263e-09] [ 3.94215510e-09 -7.93350603e-10 2.64410263e-09] [-3.94215510e-09 -7.93350603e-10 -2.64410263e-09] [ 3.94215510e-09 -7.93350603e-10 2.64410263e-09] [ 4.12656722e-09 -4.00865324e-10 -1.22701354e-09] [-4.12656722e-09 -4.00865324e-10 1.22701354e-09] [ 4.12656722e-09 -4.00865324e-10 -1.22701354e-09] [-4.12656722e-09 -4.00865324e-10 1.22701354e-09] [-4.12656722e-09 4.00865324e-10 1.22701354e-09] [ 4.12656722e-09 4.00865324e-10 -1.22701354e-09] [-4.12656722e-09 4.00865324e-10 1.22701354e-09] [ 4.12656722e-09 4.00865324e-10 -1.22701354e-09] [ 2.39486115e-09 6.13094954e-09 2.94244670e-10] [-2.39486115e-09 6.13094954e-09 -2.94244670e-10] [ 2.39486115e-09 6.13094954e-09 2.94244670e-10] [-2.39486115e-09 6.13094954e-09 -2.94244670e-10] [-2.39486115e-09 -6.13094954e-09 -2.94244670e-10] [ 2.39486115e-09 -6.13094954e-09 2.94244670e-10] [-2.39486115e-09 -6.13094954e-09 -2.94244670e-10] [ 2.39486115e-09 -6.13094954e-09 2.94244670e-10] [ 2.40502396e-09 -6.12137213e-09 2.07792889e-09] [-2.40502396e-09 -6.12137213e-09 -2.07792889e-09] [ 2.40502396e-09 -6.12137213e-09 2.07792889e-09] [-2.40502396e-09 -6.12137213e-09 -2.07792889e-09] [-2.40502396e-09 6.12137213e-09 -2.07792889e-09] [ 2.40502396e-09 6.12137213e-09 2.07792889e-09] [-2.40502396e-09 6.12137213e-09 -2.07792889e-09] [ 2.40502396e-09 6.12137213e-09 2.07792889e-09] [-1.82942854e-09 2.97366236e-09 5.25733558e-11] [ 1.82942854e-09 2.97366236e-09 -5.25733558e-11] [-1.82942854e-09 2.97366236e-09 5.25733558e-11] [ 1.82942854e-09 2.97366236e-09 -5.25733558e-11] [ 1.82942854e-09 -2.97366236e-09 -5.25733558e-11] [-1.82942854e-09 -2.97366236e-09 5.25733558e-11] [ 1.82942854e-09 -2.97366236e-09 -5.25733558e-11] [-1.82942854e-09 -2.97366236e-09 5.25733558e-11] [-9.22762221e-10 9.74267342e-10 1.70885268e-09] [ 9.22762221e-10 9.74267342e-10 -1.70885268e-09] [-9.22762221e-10 9.74267342e-10 1.70885268e-09] [ 9.22762221e-10 9.74267342e-10 -1.70885268e-09] [ 9.22762221e-10 -9.74267342e-10 -1.70885268e-09] [-9.22762221e-10 -9.74267342e-10 1.70885268e-09] [ 9.22762221e-10 -9.74267342e-10 -1.70885268e-09] [-9.22762221e-10 -9.74267342e-10 1.70885268e-09] [-1.60500187e-09 -4.48424414e-09 -2.46883237e-09] [ 1.60500187e-09 -4.48424414e-09 2.46883237e-09] [-1.60500187e-09 -4.48424414e-09 -2.46883237e-09] [ 1.60500187e-09 -4.48424414e-09 2.46883237e-09] [ 1.60500187e-09 4.48424414e-09 2.46883237e-09] [-1.60500187e-09 4.48424414e-09 -2.46883237e-09] [ 1.60500187e-09 4.48424414e-09 2.46883237e-09] [-1.60500187e-09 4.48424414e-09 -2.46883237e-09] [-2.07186093e-09 -4.05071874e-09 -7.99776713e-10] [ 2.07186093e-09 -4.05071874e-09 7.99776713e-10] [-2.07186093e-09 -4.05071874e-09 -7.99776713e-10] [ 2.07186093e-09 -4.05071874e-09 7.99776713e-10] [ 2.07186093e-09 4.05071874e-09 7.99776713e-10] [-2.07186093e-09 4.05071874e-09 -7.99776713e-10] [ 2.07186093e-09 4.05071874e-09 7.99776713e-10] [-2.07186093e-09 4.05071874e-09 -7.99776713e-10] [-1.04633534e-09 -8.63666510e-10 1.96167306e-09] [ 1.04633534e-09 -8.63666510e-10 -1.96167306e-09] [-1.04633534e-09 -8.63666510e-10 1.96167306e-09] [ 1.04633534e-09 -8.63666510e-10 -1.96167306e-09] [ 1.04633534e-09 8.63666510e-10 -1.96167306e-09] [-1.04633534e-09 8.63666510e-10 1.96167306e-09] [ 1.04633534e-09 8.63666510e-10 -1.96167306e-09] [-1.04633534e-09 8.63666510e-10 1.96167306e-09] [ 1.54777843e-10 -2.10140266e-09 2.59695911e-09] [-1.54777843e-10 -2.10140266e-09 -2.59695911e-09] [ 1.54777843e-10 -2.10140266e-09 2.59695911e-09] [-1.54777843e-10 -2.10140266e-09 -2.59695911e-09] [-1.54777843e-10 2.10140266e-09 -2.59695911e-09] [ 1.54777843e-10 2.10140266e-09 2.59695911e-09] [-1.54777843e-10 2.10140266e-09 -2.59695911e-09] [ 1.54777843e-10 2.10140266e-09 2.59695911e-09] [ 3.49907892e-09 1.55181756e-09 2.38148957e-09] [-3.49907892e-09 1.55181756e-09 -2.38148957e-09] [ 3.49907892e-09 1.55181756e-09 2.38148957e-09] [-3.49907892e-09 1.55181756e-09 -2.38148957e-09] [-3.49907892e-09 -1.55181756e-09 -2.38148957e-09] [ 3.49907892e-09 -1.55181756e-09 2.38148957e-09] [-3.49907892e-09 -1.55181756e-09 -2.38148957e-09] [ 3.49907892e-09 -1.55181756e-09 2.38148957e-09]] stress = [ 3.68698363e-11 -8.44256119e-11 5.78536098e-11 -7.32757302e-28 -5.25361473e-11 8.13072691e-28] energy per atom = -40.09734970233743 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0