element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B9C11D8_mC120_15_f_e4f_e5f_4f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', '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: ['12.2413', '0.67184041', '1.1233202', '118.7688', '0.8485736', '0.72390218', '0.38387539', '0.8467356', '0.70755024', '0.79943862', '0.14422148', '0.61311632', '0.69995803', '0.28587458', '0.62489817', '0.43444606', '0.063961165', '0.79567233', '0.28182536', '0.049443873', '0.68653444', '0.51765605', '0.23324258', '0.91263627', '0.11397701', '0.66400198', '0.0084005738', '0.52527915', '0.3966428', '0.89865573', '0.78791272', '0.25229215', '0.64364104', '0.36796856', '0.99826674', '0.73037788', '0.18006405', '0.74060056', '0.094667241', '0.6192814', '0.013782529', '0.99896956', '0.61986279', '0.4813631', '0.95402365', '0.92723803', '0.95228326', '0.81868051'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.88387539 0.3467356 0.70755024] [0. 0.8485736 0.25 ] [0.79943862 0.14422148 0.61311632] [0.69995803 0.28587458 0.62489817] [0.93444606 0.56396117 0.79567233] [0.78182536 0.54944387 0.68653444] [0. 0.72390218 0.25 ] [0.01765605 0.73324258 0.91263627] [0.61397701 0.16400198 0.00840057] [0.52527915 0.3966428 0.89865573] [0.78791272 0.25229215 0.64364104] [0.86796856 0.49826674 0.73037788] [0.68006405 0.24060056 0.09466724] [0.1192814 0.51378253 0.99896956] [0.61986279 0.4813631 0.95402365] [0.92723803 0.95228326 0.81868051]] spacegroup = 15 cell = [[12.2413, 0, 0], [0, 8.2242, 0], [-6.6179838724866, 0, 12.053611088529]] ========================================= Step Time Energy fmax BFGS: 0 15:44:08 -688.760301 118.0240 BFGS: 1 15:44:08 -829.339771 50.5452 BFGS: 2 15:44:08 -868.058407 45.7997 BFGS: 3 15:44:09 -885.194315 32.7668 BFGS: 4 15:44:09 -884.744387 54.0953 BFGS: 5 15:44:09 -897.086738 25.3085 BFGS: 6 15:44:09 -904.492809 23.3595 BFGS: 7 15:44:09 -918.806038 13.1295 BFGS: 8 15:44:09 -922.099542 21.5745 BFGS: 9 15:44:10 -927.299904 14.8946 BFGS: 10 15:44:10 -933.551579 10.9820 BFGS: 11 15:44:10 -940.669102 11.2144 BFGS: 12 15:44:10 -948.034982 13.9568 BFGS: 13 15:44:11 -956.849840 22.4130 BFGS: 14 15:44:11 -967.818923 31.5794 BFGS: 15 15:44:11 -986.840973 22.9231 BFGS: 16 15:44:11 -1001.832622 25.4832 BFGS: 17 15:44:11 -1010.747039 26.6071 BFGS: 18 15:44:11 -1010.002441 32.2207 BFGS: 19 15:44:12 -1024.899503 27.9037 BFGS: 20 15:44:12 -1034.387738 20.4898 BFGS: 21 15:44:12 -1042.710291 21.7384 BFGS: 22 15:44:12 -1050.666147 23.1775 BFGS: 23 15:44:13 -1058.610999 24.5330 BFGS: 24 15:44:13 -1067.493112 25.2567 BFGS: 25 15:44:13 -1075.538800 25.5215 BFGS: 26 15:44:13 -1084.089766 25.2033 BFGS: 27 15:44:14 -1094.088126 25.4181 BFGS: 28 15:44:14 -1105.265676 29.0217 BFGS: 29 15:44:14 -1118.049071 28.5528 BFGS: 30 15:44:14 -1127.790350 25.0580 BFGS: 31 15:44:14 -1143.547531 30.2214 BFGS: 32 15:44:15 -1159.527733 35.9363 BFGS: 33 15:44:15 -1173.292886 37.4607 BFGS: 34 15:44:15 -1190.747132 27.7007 BFGS: 35 15:44:15 -1209.195833 21.3824 BFGS: 36 15:44:15 -1226.933371 17.9880 BFGS: 37 15:44:16 -1242.361157 23.4759 BFGS: 38 15:44:16 -1255.693867 29.3763 BFGS: 39 15:44:16 -1270.378049 34.0434 BFGS: 40 15:44:16 -1285.100365 35.9331 BFGS: 41 15:44:16 -1301.162921 36.8717 BFGS: 42 15:44:17 -1317.252986 36.6300 BFGS: 43 15:44:17 -1332.592014 35.8643 BFGS: 44 15:44:17 -1346.682366 34.7947 BFGS: 45 15:44:18 -1359.240801 34.7382 BFGS: 46 15:44:18 -1371.445208 34.2650 BFGS: 47 15:44:18 -1383.626593 33.0354 BFGS: 48 15:44:18 -1396.686898 33.2865 BFGS: 49 15:44:18 -1411.748704 34.3017 BFGS: 50 15:44:19 -1427.720019 40.1248 BFGS: 51 15:44:19 -1442.979804 44.4129 BFGS: 52 15:44:19 -1457.968666 39.5888 BFGS: 53 15:44:19 -1471.846746 41.3307 BFGS: 54 15:44:19 -1485.122186 38.6363 BFGS: 55 15:44:20 -1499.538150 37.2556 BFGS: 56 15:44:20 -1515.581032 34.8012 BFGS: 57 15:44:20 -1531.090896 32.5561 BFGS: 58 15:44:20 -1545.727611 34.4227 BFGS: 59 15:44:20 -1560.753125 36.0436 BFGS: 60 15:44:20 -1576.005728 39.0739 BFGS: 61 15:44:21 -1592.968571 39.1315 BFGS: 62 15:44:21 -1610.114897 39.8106 BFGS: 63 15:44:21 -1629.683446 40.2078 BFGS: 64 15:44:21 -1645.373816 37.8698 BFGS: 65 15:44:21 -1659.376279 45.6548 BFGS: 66 15:44:22 -1671.700576 42.9044 BFGS: 67 15:44:22 -1682.746147 42.5804 BFGS: 68 15:44:22 -1692.778783 38.2810 BFGS: 69 15:44:22 -1701.774278 32.7418 BFGS: 70 15:44:22 -1710.966724 30.5781 BFGS: 71 15:44:22 -1720.109996 28.2741 BFGS: 72 15:44:23 -1729.386397 26.4778 BFGS: 73 15:44:23 -1738.494907 24.6687 BFGS: 74 15:44:23 -1748.294522 23.8120 BFGS: 75 15:44:23 -1759.377814 24.7556 BFGS: 76 15:44:23 -1770.614683 24.9916 BFGS: 77 15:44:23 -1780.195898 25.9661 BFGS: 78 15:44:23 -1791.136308 30.6385 BFGS: 79 15:44:24 -1798.950028 30.5395 BFGS: 80 15:44:24 -1806.900988 29.2752 BFGS: 81 15:44:24 -1813.850189 27.2859 BFGS: 82 15:44:24 -1820.246213 25.8422 BFGS: 83 15:44:24 -1828.770853 25.0772 BFGS: 84 15:44:24 -1837.190546 23.7955 BFGS: 85 15:44:24 -1845.677114 22.5229 BFGS: 86 15:44:25 -1854.280024 23.3986 BFGS: 87 15:44:25 -1863.075729 27.0665 BFGS: 88 15:44:25 -1871.290412 32.8824 BFGS: 89 15:44:25 -1879.185205 39.6869 BFGS: 90 15:44:25 -1884.864107 40.7109 BFGS: 91 15:44:25 -1890.450487 41.1596 BFGS: 92 15:44:25 -1896.250118 42.0152 BFGS: 93 15:44:25 -1902.066629 42.3025 BFGS: 94 15:44:25 -1908.221981 43.2412 BFGS: 95 15:44:25 -1914.373639 43.7341 BFGS: 96 15:44:26 -1920.536180 44.4996 BFGS: 97 15:44:26 -1926.574756 45.0096 BFGS: 98 15:44:26 -1932.533451 45.8744 BFGS: 99 15:44:26 -1938.416201 46.6160 BFGS: 100 15:44:26 -1944.249533 47.7221 BFGS: 101 15:44:26 -1950.066103 48.8605 BFGS: 102 15:44:27 -1955.878685 51.5831 BFGS: 103 15:44:27 -1961.705481 54.3455 BFGS: 104 15:44:27 -1967.267527 57.2109 BFGS: 105 15:44:27 -1973.955223 60.5959 BFGS: 106 15:44:27 -1980.252175 62.7853 BFGS: 107 15:44:28 -1985.388375 63.9424 BFGS: 108 15:44:28 -1993.701477 65.9045 BFGS: 109 15:44:28 -2003.186796 68.4798 BFGS: 110 15:44:28 -2014.283890 67.1821 BFGS: 111 15:44:28 -2022.814416 64.4907 BFGS: 112 15:44:28 -2030.470608 62.8545 BFGS: 113 15:44:29 -2038.012675 61.0492 BFGS: 114 15:44:29 -2045.395508 58.9842 BFGS: 115 15:44:29 -2052.531803 56.7933 BFGS: 116 15:44:30 -2059.491307 54.6785 BFGS: 117 15:44:30 -2066.146882 55.6715 BFGS: 118 15:44:30 -2072.637912 56.5705 BFGS: 119 15:44:30 -2078.868254 57.3534 BFGS: 120 15:44:30 -2084.911974 57.9698 BFGS: 121 15:44:30 -2090.802298 58.4467 BFGS: 122 15:44:31 -2096.515145 58.7405 BFGS: 123 15:44:31 -2102.180612 58.9022 BFGS: 124 15:44:31 -2107.733083 58.9035 BFGS: 125 15:44:31 -2113.291442 58.7771 BFGS: 126 15:44:31 -2118.812503 58.5116 BFGS: 127 15:44:31 -2124.354285 58.1209 BFGS: 128 15:44:32 -2129.903205 57.6153 BFGS: 129 15:44:32 -2135.482826 56.9902 BFGS: 130 15:44:32 -2141.081931 56.2653 BFGS: 131 15:44:32 -2146.714140 55.4322 BFGS: 132 15:44:32 -2152.362828 54.5109 BFGS: 133 15:44:33 -2158.029404 53.4635 BFGS: 134 15:44:33 -2163.703531 52.3340 BFGS: 135 15:44:33 -2169.390208 51.0689 BFGS: 136 15:44:33 -2175.076357 51.4083 BFGS: 137 15:44:33 -2180.776580 51.7478 BFGS: 138 15:44:33 -2186.461545 51.9350 BFGS: 139 15:44:33 -2192.140559 51.9577 BFGS: 140 15:44:34 -2197.749885 51.8339 BFGS: 141 15:44:34 -2203.304919 51.5431 BFGS: 142 15:44:34 -2208.602722 51.2257 BFGS: 143 15:44:34 -2213.714493 50.8105 BFGS: 144 15:44:34 -2218.436620 50.5502 BFGS: 145 15:44:35 -2222.986873 50.9278 BFGS: 146 15:44:35 -2227.357064 52.5094 BFGS: 147 15:44:35 -2231.604198 53.8455 BFGS: 148 15:44:35 -2235.777001 55.1648 BFGS: 149 15:44:35 -2239.904238 56.3060 BFGS: 150 15:44:35 -2244.018157 57.4169 BFGS: 151 15:44:35 -2248.136901 58.3472 BFGS: 152 15:44:35 -2252.335772 59.3364 BFGS: 153 15:44:36 -2256.621227 60.0217 BFGS: 154 15:44:36 -2261.131203 60.9187 BFGS: 155 15:44:36 -2265.901089 61.3892 BFGS: 156 15:44:36 -2271.168698 61.9847 BFGS: 157 15:44:37 -2277.279537 62.3352 BFGS: 158 15:44:37 -2283.847618 62.0769 BFGS: 159 15:44:37 -2290.822983 62.0455 BFGS: 160 15:44:37 -2296.509517 61.2969 BFGS: 161 15:44:38 -2301.695813 60.6392 BFGS: 162 15:44:38 -2306.112525 60.6198 BFGS: 163 15:44:38 -2310.191819 59.5877 BFGS: 164 15:44:38 -2314.144362 60.2870 BFGS: 165 15:44:39 -2317.794595 59.2490 BFGS: 166 15:44:39 -2321.603050 59.0924 BFGS: 167 15:44:39 -2325.249502 58.7926 BFGS: 168 15:44:39 -2329.076073 57.7300 BFGS: 169 15:44:39 -2332.792062 57.7292 BFGS: 170 15:44:39 -2336.537176 56.7019 BFGS: 171 15:44:40 -2340.144515 56.2620 BFGS: 172 15:44:40 -2343.475265 55.6766 BFGS: 173 15:44:40 -2346.422339 55.1234 BFGS: 174 15:44:40 -2349.634517 54.5477 BFGS: 175 15:44:40 -2352.809681 53.8740 BFGS: 176 15:44:40 -2355.879440 53.7059 BFGS: 177 15:44:40 -2358.902263 53.2334 BFGS: 178 15:44:40 -2361.912892 53.3478 BFGS: 179 15:44:40 -2365.029928 53.2695 BFGS: 180 15:44:40 -2368.264147 53.7047 BFGS: 181 15:44:40 -2371.765246 54.2193 BFGS: 182 15:44:41 -2375.484673 55.0030 BFGS: 183 15:44:41 -2379.553273 56.2124 BFGS: 184 15:44:41 -2383.789654 57.5874 BFGS: 185 15:44:41 -2389.285206 60.1997 BFGS: 186 15:44:41 -2397.301603 70.2730 BFGS: 187 15:44:41 -2405.288369 94.8251 BFGS: 188 15:44:42 -2410.562337 104.6326 BFGS: 189 15:44:42 -2414.721749 102.6376 BFGS: 190 15:44:42 -2418.690488 100.6614 BFGS: 191 15:44:42 -2422.576282 97.6620 BFGS: 192 15:44:42 -2426.259188 95.0855 BFGS: 193 15:44:42 -2429.687395 93.2325 BFGS: 194 15:44:43 -2432.843266 91.2223 BFGS: 195 15:44:43 -2439.193654 83.3004 BFGS: 196 15:44:43 -2445.490605 76.2797 BFGS: 197 15:44:43 -2450.937211 71.2003 BFGS: 198 15:44:43 -2453.875848 69.6982 BFGS: 199 15:44:44 -2457.033462 70.0864 BFGS: 200 15:44:44 -2459.920338 69.9402 BFGS: 201 15:44:44 -2462.876175 70.0473 BFGS: 202 15:44:44 -2465.860748 69.8240 BFGS: 203 15:44:44 -2468.942642 70.0199 BFGS: 204 15:44:44 -2472.076423 69.7617 BFGS: 205 15:44:45 -2475.321967 70.0000 BFGS: 206 15:44:45 -2478.648424 69.8165 BFGS: 207 15:44:45 -2482.088776 70.0155 BFGS: 208 15:44:45 -2485.627492 69.9476 BFGS: 209 15:44:46 -2489.263065 70.0810 BFGS: 210 15:44:46 -2492.977006 70.0550 BFGS: 211 15:44:46 -2496.738258 70.0686 BFGS: 212 15:44:46 -2500.512243 69.9997 BFGS: 213 15:44:46 -2504.291622 69.8712 BFGS: 214 15:44:46 -2508.071958 69.6657 BFGS: 215 15:44:47 -2511.856886 69.3910 BFGS: 216 15:44:47 -2515.650170 69.0331 BFGS: 217 15:44:47 -2519.455215 68.5993 BFGS: 218 15:44:47 -2523.277528 68.0887 BFGS: 219 15:44:47 -2527.114508 67.4967 BFGS: 220 15:44:48 -2530.968805 66.8487 BFGS: 221 15:44:48 -2534.832820 66.1053 BFGS: 222 15:44:48 -2538.716108 65.3420 BFGS: 223 15:44:48 -2542.616292 64.4288 BFGS: 224 15:44:48 -2546.534835 63.5909 BFGS: 225 15:44:49 -2550.477059 62.4770 BFGS: 226 15:44:49 -2554.437567 61.5743 BFGS: 227 15:44:49 -2558.429499 61.3820 BFGS: 228 15:44:49 -2562.443711 61.7876 BFGS: 229 15:44:50 -2566.504195 62.1981 BFGS: 230 15:44:50 -2570.595093 62.6266 BFGS: 231 15:44:50 -2574.752934 63.1172 BFGS: 232 15:44:50 -2578.947224 63.5887 BFGS: 233 15:44:50 -2583.234829 64.1773 BFGS: 234 15:44:50 -2587.566362 64.6968 BFGS: 235 15:44:51 -2592.030516 65.3846 BFGS: 236 15:44:51 -2596.540704 65.9641 BFGS: 237 15:44:51 -2601.235204 66.7354 BFGS: 238 15:44:51 -2605.985523 67.3770 BFGS: 239 15:44:51 -2610.964191 68.1281 BFGS: 240 15:44:52 -2616.033252 68.7207 BFGS: 241 15:44:52 -2621.348415 69.2193 BFGS: 242 15:44:52 -2626.778846 69.4585 BFGS: 243 15:44:52 -2632.453649 69.3752 BFGS: 244 15:44:52 -2638.269758 68.9604 BFGS: 245 15:44:52 -2644.353761 68.0537 BFGS: 246 15:44:53 -2650.646112 66.8109 BFGS: 247 15:44:53 -2657.264873 64.9832 BFGS: 248 15:44:53 -2663.600009 63.0492 BFGS: 249 15:44:53 -2669.408505 60.9420 BFGS: 250 15:44:53 -2674.932123 58.9916 BFGS: 251 15:44:53 -2680.193466 56.9930 BFGS: 252 15:44:54 -2685.371308 55.1976 BFGS: 253 15:44:54 -2690.433339 53.4004 BFGS: 254 15:44:54 -2695.502775 51.7779 BFGS: 255 15:44:54 -2700.539364 50.1728 BFGS: 256 15:44:54 -2705.614842 48.6734 BFGS: 257 15:44:54 -2710.704777 47.2098 BFGS: 258 15:44:54 -2715.810826 45.7471 BFGS: 259 15:44:54 -2720.937572 44.3337 BFGS: 260 15:44:54 -2726.017022 42.8062 BFGS: 261 15:44:54 -2731.105369 41.3260 BFGS: 262 15:44:55 -2736.089853 39.6270 BFGS: 263 15:44:55 -2741.093163 38.4887 BFGS: 264 15:44:55 -2745.965234 37.9306 BFGS: 265 15:44:55 -2750.910093 37.3163 BFGS: 266 15:44:55 -2755.717378 36.8847 BFGS: 267 15:44:55 -2760.672669 38.9101 BFGS: 268 15:44:55 -2765.522602 41.9734 BFGS: 269 15:44:55 -2770.541102 44.9377 BFGS: 270 15:44:56 -2775.534368 47.6526 BFGS: 271 15:44:56 -2780.635532 50.0630 BFGS: 272 15:44:56 -2785.740366 52.2511 BFGS: 273 15:44:56 -2790.820497 53.7577 BFGS: 274 15:44:56 -2795.703660 54.6519 BFGS: 275 15:44:56 -2800.212812 54.2420 BFGS: 276 15:44:56 -2804.366831 53.1606 BFGS: 277 15:44:57 -2808.130015 51.5137 BFGS: 278 15:44:57 -2811.692027 49.5947 BFGS: 279 15:44:57 -2814.923511 47.8202 BFGS: 280 15:44:57 -2817.751151 45.7761 BFGS: 281 15:44:57 -2820.377946 44.3654 BFGS: 282 15:44:57 -2822.784511 42.2226 BFGS: 283 15:44:58 -2825.058086 41.1056 BFGS: 284 15:44:58 -2827.191777 39.0202 BFGS: 285 15:44:58 -2829.236107 37.9241 BFGS: 286 15:44:58 -2831.185489 36.0626 BFGS: 287 15:44:58 -2833.085253 34.8938 BFGS: 288 15:44:58 -2834.921689 33.2343 BFGS: 289 15:44:58 -2836.735571 32.0246 BFGS: 290 15:44:59 -2838.507410 30.5522 BFGS: 291 15:44:59 -2840.272926 29.3350 BFGS: 292 15:44:59 -2842.011900 29.0503 BFGS: 293 15:45:00 -2843.756426 29.2057 BFGS: 294 15:45:00 -2845.486611 29.2621 BFGS: 295 15:45:00 -2847.227521 29.3265 BFGS: 296 15:45:00 -2848.963042 29.2716 BFGS: 297 15:45:01 -2850.710966 29.2566 BFGS: 298 15:45:01 -2852.460659 29.1144 BFGS: 299 15:45:01 -2854.223697 29.0186 BFGS: 300 15:45:01 -2855.994697 28.8127 BFGS: 301 15:45:02 -2857.779490 28.6395 BFGS: 302 15:45:02 -2859.576078 28.3838 BFGS: 303 15:45:02 -2861.390004 28.1208 BFGS: 304 15:45:02 -2863.222379 27.8208 BFGS: 305 15:45:02 -2865.073110 27.4831 BFGS: 306 15:45:03 -2866.950260 27.1444 BFGS: 307 15:45:03 -2868.846574 26.7182 BFGS: 308 15:45:03 -2870.781354 26.3392 BFGS: 309 15:45:03 -2872.730476 25.8291 BFGS: 310 15:45:03 -2874.735013 25.3668 BFGS: 311 15:45:04 -2876.759150 24.7963 BFGS: 312 15:45:04 -2878.841559 24.2115 BFGS: 313 15:45:04 -2880.931745 24.3593 BFGS: 314 15:45:05 -2883.052146 24.7821 BFGS: 315 15:45:05 -2885.136681 25.1736 BFGS: 316 15:45:05 -2887.248991 25.5036 BFGS: 317 15:45:05 -2889.636933 26.0980 BFGS: 318 15:45:05 -2892.421537 26.6227 BFGS: 319 15:45:06 -2895.462055 27.3874 BFGS: 320 15:45:06 -2898.404883 26.7462 BFGS: 321 15:45:06 -2901.207789 26.0716 BFGS: 322 15:45:07 -2904.324283 26.6023 BFGS: 323 15:45:07 -2906.269036 25.3071 BFGS: 324 15:45:07 -2907.922774 23.6535 BFGS: 325 15:45:07 -2909.229836 21.5262 BFGS: 326 15:45:07 -2910.305325 19.7835 BFGS: 327 15:45:07 -2911.272630 17.9178 BFGS: 328 15:45:07 -2912.097798 16.5203 BFGS: 329 15:45:08 -2912.870858 16.8458 BFGS: 330 15:45:08 -2913.566715 16.8907 BFGS: 331 15:45:08 -2914.221970 17.0733 BFGS: 332 15:45:08 -2914.832663 17.1993 BFGS: 333 15:45:09 -2915.412748 17.3412 BFGS: 334 15:45:09 -2915.964367 17.5125 BFGS: 335 15:45:09 -2916.494691 17.6897 BFGS: 336 15:45:09 -2917.006334 17.9148 BFGS: 337 15:45:09 -2917.503432 18.1555 BFGS: 338 15:45:09 -2917.987807 18.4426 BFGS: 339 15:45:10 -2918.461764 18.7519 BFGS: 340 15:45:10 -2918.926327 19.1003 BFGS: 341 15:45:10 -2919.382699 19.4711 BFGS: 342 15:45:10 -2919.831377 19.8717 BFGS: 343 15:45:10 -2920.272951 20.2905 BFGS: 344 15:45:10 -2920.707627 20.7296 BFGS: 345 15:45:11 -2921.135677 21.1806 BFGS: 346 15:45:11 -2921.557170 21.6428 BFGS: 347 15:45:11 -2921.972223 22.1098 BFGS: 348 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-4056.563215 106.1358 BFGS: 1853 15:48:44 -4058.815073 105.1709 BFGS: 1854 15:48:44 -4061.040546 104.1016 BFGS: 1855 15:48:45 -4063.260179 103.0679 BFGS: 1856 15:48:45 -4065.450394 101.9681 BFGS: 1857 15:48:45 -4067.616678 100.8723 BFGS: 1858 15:48:45 -4069.743829 99.7634 BFGS: 1859 15:48:45 -4071.831931 98.6303 BFGS: 1860 15:48:45 -4073.866161 97.5191 BFGS: 1861 15:48:46 -4075.845635 96.3841 BFGS: 1862 15:48:46 -4077.748397 95.2825 BFGS: 1863 15:48:46 -4079.588255 94.1810 BFGS: 1864 15:48:46 -4081.323531 93.0966 BFGS: 1865 15:48:46 -4082.996112 92.0744 BFGS: 1866 15:48:47 -4084.537066 91.0143 BFGS: 1867 15:48:47 -4086.031280 90.1122 BFGS: 1868 15:48:47 -4087.387310 89.1012 BFGS: 1869 15:48:47 -4088.721072 88.3162 BFGS: 1870 15:48:47 -4089.967211 87.4215 BFGS: 1871 15:48:47 -4091.234552 86.7399 BFGS: 1872 15:48:47 -4092.504733 86.0180 BFGS: 1873 15:48:48 -4093.874180 85.4899 BFGS: 1874 15:48:48 -4095.343541 85.0075 BFGS: 1875 15:48:48 -4097.002845 84.7456 BFGS: 1876 15:48:48 -4098.843559 85.1661 BFGS: 1877 15:48:48 -4100.968722 86.1982 BFGS: 1878 15:48:48 -4103.343591 87.0861 BFGS: 1879 15:48:48 -4106.099228 88.6007 BFGS: 1880 15:48:48 -4108.808425 89.9243 BFGS: 1881 15:48:48 -4111.365442 91.2230 BFGS: 1882 15:48:49 -4113.829032 92.4863 BFGS: 1883 15:48:49 -4116.196149 93.5402 BFGS: 1884 15:48:49 -4118.478598 94.6070 BFGS: 1885 15:48:49 -4120.682882 95.4669 BFGS: 1886 15:48:49 -4122.815298 96.2961 BFGS: 1887 15:48:49 -4124.884260 96.9944 BFGS: 1888 15:48:50 -4126.894058 97.5794 BFGS: 1889 15:48:50 -4128.852043 98.1354 BFGS: 1890 15:48:50 -4130.764592 98.4917 BFGS: 1891 15:48:50 -4132.632082 98.9184 BFGS: 1892 15:48:50 -4134.465378 99.0641 BFGS: 1893 15:48:50 -4136.257280 99.3747 BFGS: 1894 15:48:50 -4138.023613 99.3260 BFGS: 1895 15:48:50 -4139.752843 99.5103 BFGS: 1896 15:48:51 -4141.460402 99.3072 BFGS: 1897 15:48:51 -4143.133417 99.3560 BFGS: 1898 15:48:51 -4144.785841 99.0261 BFGS: 1899 15:48:51 -4146.405235 98.9310 BFGS: 1900 15:48:51 -4148.004496 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33.4449 BFGS: 1974 15:48:59 -4214.996464 32.5628 BFGS: 1975 15:49:00 -4215.405932 31.6909 BFGS: 1976 15:49:00 -4215.805118 30.8295 BFGS: 1977 15:49:00 -4216.194269 30.0545 BFGS: 1978 15:49:00 -4216.573740 29.3154 BFGS: 1979 15:49:00 -4216.943501 28.5802 BFGS: 1980 15:49:00 -4217.303736 27.8628 BFGS: 1981 15:49:00 -4217.654777 27.1511 BFGS: 1982 15:49:00 -4217.996757 26.4564 BFGS: 1983 15:49:01 -4218.330001 25.7684 BFGS: 1984 15:49:01 -4218.654672 25.0971 BFGS: 1985 15:49:01 -4218.971077 24.4334 BFGS: 1986 15:49:01 -4219.279413 23.7864 BFGS: 1987 15:49:01 -4219.579971 23.1475 BFGS: 1988 15:49:01 -4219.872974 22.5256 BFGS: 1989 15:49:01 -4220.158702 21.9121 BFGS: 1990 15:49:01 -4220.437398 21.3158 BFGS: 1991 15:49:02 -4220.709329 20.7284 BFGS: 1992 15:49:02 -4220.974755 20.1584 BFGS: 1993 15:49:02 -4221.233961 19.5975 BFGS: 1994 15:49:02 -4221.487505 19.1377 BFGS: 1995 15:49:02 -4221.735167 19.0660 BFGS: 1996 15:49:02 -4221.977365 18.9982 BFGS: 1997 15:49:02 -4222.214270 18.9269 BFGS: 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-5142.427144 6.6608 BFGS: 9924 16:10:07 -5142.427144 6.6608 BFGS: 9925 16:10:07 -5142.427144 6.6608 BFGS: 9926 16:10:07 -5142.427144 6.6608 BFGS: 9927 16:10:07 -5142.427144 6.6608 BFGS: 9928 16:10:07 -5142.427144 6.6608 BFGS: 9929 16:10:08 -5142.427144 6.6608 BFGS: 9930 16:10:08 -5142.427144 6.6608 BFGS: 9931 16:10:08 -5142.427144 6.6608 BFGS: 9932 16:10:08 -5142.427144 6.6608 BFGS: 9933 16:10:08 -5142.427144 6.6608 BFGS: 9934 16:10:08 -5142.427144 6.6608 BFGS: 9935 16:10:09 -5142.427144 6.6608 BFGS: 9936 16:10:09 -5142.427144 6.6608 BFGS: 9937 16:10:09 -5142.427144 6.6608 BFGS: 9938 16:10:09 -5142.427144 6.6608 BFGS: 9939 16:10:09 -5142.427144 6.6608 BFGS: 9940 16:10:09 -5142.427144 6.6608 BFGS: 9941 16:10:10 -5142.427144 6.6608 BFGS: 9942 16:10:10 -5142.427144 6.6608 BFGS: 9943 16:10:10 -5142.427144 6.6608 BFGS: 9944 16:10:10 -5142.427144 6.6608 BFGS: 9945 16:10:10 -5142.427144 6.6608 BFGS: 9946 16:10:10 -5142.427144 6.6608 BFGS: 9947 16:10:10 -5142.427144 6.6608 BFGS: 9948 16:10:11 -5142.427144 6.6608 BFGS: 9949 16:10:11 -5142.427144 6.6608 BFGS: 9950 16:10:11 -5142.427144 6.6608 BFGS: 9951 16:10:11 -5142.427144 6.6608 BFGS: 9952 16:10:11 -5142.427144 6.6608 BFGS: 9953 16:10:11 -5142.427144 6.6608 BFGS: 9954 16:10:12 -5142.427144 6.6608 BFGS: 9955 16:10:12 -5142.427144 6.6608 BFGS: 9956 16:10:12 -5142.427144 6.6608 BFGS: 9957 16:10:12 -5142.427144 6.6608 BFGS: 9958 16:10:12 -5142.427144 6.6608 BFGS: 9959 16:10:13 -5142.427144 6.6608 BFGS: 9960 16:10:13 -5142.427144 6.6608 BFGS: 9961 16:10:13 -5142.427144 6.6608 BFGS: 9962 16:10:13 -5142.427144 6.6608 BFGS: 9963 16:10:13 -5142.427144 6.6608 BFGS: 9964 16:10:13 -5142.427144 6.6608 BFGS: 9965 16:10:14 -5142.427144 6.6608 BFGS: 9966 16:10:14 -5142.427144 6.6608 BFGS: 9967 16:10:14 -5142.427144 6.6608 BFGS: 9968 16:10:14 -5142.427144 6.6608 BFGS: 9969 16:10:14 -5142.427144 6.6608 BFGS: 9970 16:10:14 -5142.427144 6.6608 BFGS: 9971 16:10:15 -5142.427144 6.6608 BFGS: 9972 16:10:15 -5142.427144 6.6608 BFGS: 9973 16:10:15 -5142.427144 6.6608 BFGS: 9974 16:10:15 -5142.427144 6.6608 BFGS: 9975 16:10:15 -5142.427144 6.6608 BFGS: 9976 16:10:15 -5142.427144 6.6608 BFGS: 9977 16:10:16 -5142.427144 6.6608 BFGS: 9978 16:10:16 -5142.427144 6.6608 BFGS: 9979 16:10:16 -5142.427144 6.6608 BFGS: 9980 16:10:16 -5142.427144 6.6608 BFGS: 9981 16:10:16 -5142.427144 6.6608 BFGS: 9982 16:10:16 -5142.427144 6.6608 BFGS: 9983 16:10:17 -5142.427144 6.6608 BFGS: 9984 16:10:17 -5142.427144 6.6608 BFGS: 9985 16:10:17 -5142.427144 6.6608 BFGS: 9986 16:10:17 -5142.427144 6.6608 BFGS: 9987 16:10:17 -5142.427144 6.6608 BFGS: 9988 16:10:17 -5142.427144 6.6608 BFGS: 9989 16:10:18 -5142.427144 6.6608 BFGS: 9990 16:10:18 -5142.427144 6.6608 BFGS: 9991 16:10:18 -5142.427144 6.6608 BFGS: 9992 16:10:18 -5142.427144 6.6608 BFGS: 9993 16:10:18 -5142.427144 6.6608 BFGS: 9994 16:10:18 -5142.427144 6.6608 BFGS: 9995 16:10:19 -5142.427144 6.6608 BFGS: 9996 16:10:19 -5142.427144 6.6608 BFGS: 9997 16:10:19 -5142.427144 6.6608 BFGS: 9998 16:10:19 -5142.427144 6.6608 BFGS: 9999 16:10:19 -5142.427144 6.6608 BFGS: 10000 16:10:19 -5142.427144 6.6608 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.912619302566563 eV/Angstrom Maximum stress component: 0.7049931550551967 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.7786932 0.11818402 0.73053445] [0.2213068 0.11818402 0.76946555] [0.2786932 0.61818402 0.73053445] [0.7213068 0.61818402 0.76946555] [0.2213068 0.88181598 0.26946555] [0.7786932 0.88181598 0.23053445] [0.7213068 0.38181598 0.26946555] [0.2786932 0.38181598 0.23053445] [1. 0.34302188 0.25 ] [0.5 0.84302188 0.25 ] [1. 0.65697812 0.75 ] [0.5 0.15697812 0.75 ] [0.88185915 0.10031308 0.78680969] [0.11814085 0.10031308 0.71319031] [0.38185915 0.60031308 0.78680969] [0.61814085 0.60031308 0.71319031] [0.11814085 0.89968692 0.21319031] [0.88185915 0.89968692 0.28680969] [0.61814085 0.39968692 0.21319031] [0.38185915 0.39968692 0.28680969] [0.91064502 0.32562456 0.78089671] [0.08935498 0.32562456 0.71910329] [0.41064502 0.82562456 0.78089671] [0.58935498 0.82562456 0.71910329] [0.08935498 0.67437544 0.21910329] [0.91064502 0.67437544 0.28089671] [0.58935498 0.17437544 0.21910329] [0.41064502 0.17437544 0.28089671] [0.03243207 0.76156071 0.76424885] [0.96756793 0.76156071 0.73575115] [0.53243207 0.26156071 0.76424885] [0.46756793 0.26156071 0.73575115] [0.96756793 0.23843929 0.23575115] [0.03243207 0.23843929 0.26424885] [0.46756793 0.73843929 0.23575115] [0.53243207 0.73843929 0.26424885] [0.97846818 0.44351639 0.7638671 ] [0.02153182 0.44351639 0.7361329 ] [0.47846818 0.94351639 0.7638671 ] [0.52153182 0.94351639 0.7361329 ] [0.02153182 0.55648361 0.2361329 ] [0.97846818 0.55648361 0.2638671 ] [0.52153182 0.05648361 0.2361329 ] [0.47846818 0.05648361 0.2638671 ] [1. 0.92701504 0.25 ] [0.5 0.42701504 0.25 ] [1. 0.07298496 0.75 ] [0.5 0.57298496 0.75 ] [0.16034819 0.61670704 0.7964898 ] [0.83965181 0.61670704 0.7035102 ] [0.66034819 0.11670704 0.7964898 ] [0.33965181 0.11670704 0.7035102 ] [0.83965181 0.38329296 0.2035102 ] [0.16034819 0.38329296 0.2964898 ] [0.33965181 0.88329296 0.2035102 ] [0.66034819 0.88329296 0.2964898 ] [0.59250683 0.1993675 0.70469588] [0.40749317 0.1993675 0.79530412] [0.09250683 0.6993675 0.70469588] [0.90749317 0.6993675 0.79530412] [0.40749317 0.8006325 0.29530412] [0.59250683 0.8006325 0.20469588] [0.90749317 0.3006325 0.29530412] [0.09250683 0.3006325 0.20469588] [0.54080207 0.48619119 0.79645125] [0.45919793 0.48619119 0.70354875] [0.04080207 0.98619119 0.79645125] [0.95919793 0.98619119 0.70354875] [0.45919793 0.51380881 0.20354875] [0.54080207 0.51380881 0.29645125] [0.95919793 0.01380881 0.20354875] [0.04080207 0.01380881 0.29645125] [0.87397084 0.18742999 0.82614273] [0.12602916 0.18742999 0.67385727] [0.37397084 0.68742999 0.82614273] [0.62602916 0.68742999 0.67385727] [0.12602916 0.81257001 0.17385727] [0.87397084 0.81257001 0.32614273] [0.62602916 0.31257001 0.17385727] [0.37397084 0.31257001 0.32614273] [0.0972505 0.44061826 0.75750512] [0.9027495 0.44061826 0.74249488] [0.5972505 0.94061826 0.75750512] [0.4027495 0.94061826 0.74249488] [0.9027495 0.55938174 0.24249488] [0.0972505 0.55938174 0.25750512] [0.4027495 0.05938174 0.24249488] [0.5972505 0.05938174 0.25750512] [0.71359087 0.8478898 0.69940676] [0.28640913 0.8478898 0.80059324] [0.21359087 0.3478898 0.69940676] [0.78640913 0.3478898 0.80059324] [0.28640913 0.1521102 0.30059324] [0.71359087 0.1521102 0.19940676] [0.78640913 0.6521102 0.30059324] [0.21359087 0.6521102 0.19940676] [0.99812157 0.49444145 0.81994677] [0.00187843 0.49444145 0.68005323] [0.49812157 0.99444145 0.81994677] [0.50187843 0.99444145 0.68005323] [0.00187843 0.50555855 0.18005323] [0.99812157 0.50555855 0.31994677] [0.50187843 0.00555855 0.18005323] [0.49812157 0.00555855 0.31994677] [0.65374482 0.43171935 0.73700619] [0.34625518 0.43171935 0.76299381] [0.15374482 0.93171935 0.73700619] [0.84625518 0.93171935 0.76299381] [0.34625518 0.56828065 0.26299381] [0.65374482 0.56828065 0.23700619] [0.84625518 0.06828065 0.26299381] [0.15374482 0.06828065 0.23700619] [0.74443714 0.84873931 0.82059188] [0.25556286 0.84873931 0.67940812] [0.24443714 0.34873931 0.82059188] [0.75556286 0.34873931 0.67940812] [0.25556286 0.15126069 0.17940812] [0.74443714 0.15126069 0.32059188] [0.75556286 0.65126069 0.17940812] [0.24443714 0.65126069 0.32059188]] cellpar = Cell([[2.939854661044015, 1.0288324704009257e-15, 8.574470495683302], [-2.387965064222412e-16, 2.491362358885721, -2.0343101188942052e-16], [-16.16847709734451, -2.2973272435771753e-16, 18.827311247362708]]) forces = [[-2.23354048e+00 4.36398586e-01 1.61089018e+00] [ 2.23354048e+00 4.36398586e-01 -1.61089018e+00] [-2.23354048e+00 4.36398586e-01 1.61089018e+00] [ 2.23354048e+00 4.36398586e-01 -1.61089018e+00] [ 2.23354048e+00 -4.36398586e-01 -1.61089018e+00] [-2.23354048e+00 -4.36398586e-01 1.61089018e+00] [ 2.23354048e+00 -4.36398586e-01 -1.61089018e+00] [-2.23354048e+00 -4.36398586e-01 1.61089018e+00] [ 5.52536627e-16 -5.76461094e+00 4.70706572e-16] [ 5.52536627e-16 -5.76461094e+00 4.70706572e-16] [-5.52536627e-16 5.76461094e+00 -4.70706572e-16] [-5.52536627e-16 5.76461094e+00 -4.70706572e-16] [ 1.19042388e+00 -8.91261930e+00 -1.34813924e-01] [-1.19042388e+00 -8.91261930e+00 1.34813924e-01] [ 1.19042388e+00 -8.91261930e+00 -1.34813924e-01] [-1.19042388e+00 -8.91261930e+00 1.34813924e-01] [-1.19042388e+00 8.91261930e+00 1.34813924e-01] [ 1.19042388e+00 8.91261930e+00 -1.34813924e-01] [-1.19042388e+00 8.91261930e+00 1.34813924e-01] [ 1.19042388e+00 8.91261930e+00 -1.34813924e-01] [-2.72614446e-01 -3.72643030e+00 -7.82167088e-01] [ 2.72614446e-01 -3.72643030e+00 7.82167088e-01] [-2.72614446e-01 -3.72643030e+00 -7.82167088e-01] [ 2.72614446e-01 -3.72643030e+00 7.82167088e-01] [ 2.72614446e-01 3.72643030e+00 7.82167088e-01] [-2.72614446e-01 3.72643030e+00 -7.82167088e-01] [ 2.72614446e-01 3.72643030e+00 7.82167088e-01] [-2.72614446e-01 3.72643030e+00 -7.82167088e-01] [-7.71035185e-01 1.01820795e-01 1.38377818e+00] [ 7.71035185e-01 1.01820795e-01 -1.38377818e+00] [-7.71035185e-01 1.01820795e-01 1.38377818e+00] [ 7.71035185e-01 1.01820795e-01 -1.38377818e+00] [ 7.71035185e-01 -1.01820795e-01 -1.38377818e+00] [-7.71035185e-01 -1.01820795e-01 1.38377818e+00] [ 7.71035185e-01 -1.01820795e-01 -1.38377818e+00] [-7.71035185e-01 -1.01820795e-01 1.38377818e+00] [-6.18029598e+00 -1.48968119e-01 -5.56726209e-01] [ 6.18029598e+00 -1.48968119e-01 5.56726209e-01] [-6.18029598e+00 -1.48968119e-01 -5.56726209e-01] [ 6.18029598e+00 -1.48968119e-01 5.56726209e-01] [ 6.18029598e+00 1.48968119e-01 5.56726209e-01] [-6.18029598e+00 1.48968119e-01 -5.56726209e-01] [ 6.18029598e+00 1.48968119e-01 5.56726209e-01] [-6.18029598e+00 1.48968119e-01 -5.56726209e-01] [ 6.31645804e-17 -6.58995646e-01 5.38099770e-17] [ 6.31645804e-17 -6.58995646e-01 5.38099770e-17] [-6.31645804e-17 6.58995646e-01 -5.38099770e-17] [-6.31645805e-17 6.58995646e-01 -5.38099770e-17] [-4.29031497e+00 1.53254504e+00 -3.40244250e+00] [ 4.29031497e+00 1.53254504e+00 3.40244250e+00] [-4.29031497e+00 1.53254504e+00 -3.40244250e+00] [ 4.29031497e+00 1.53254504e+00 3.40244250e+00] [ 4.29031497e+00 -1.53254504e+00 3.40244250e+00] [-4.29031497e+00 -1.53254504e+00 -3.40244250e+00] [ 4.29031497e+00 -1.53254504e+00 3.40244250e+00] [-4.29031497e+00 -1.53254504e+00 -3.40244250e+00] [-1.60117325e+00 1.28988229e+00 -1.68530444e+00] [ 1.60117325e+00 1.28988229e+00 1.68530444e+00] [-1.60117325e+00 1.28988229e+00 -1.68530444e+00] [ 1.60117325e+00 1.28988229e+00 1.68530444e+00] [ 1.60117325e+00 -1.28988229e+00 1.68530444e+00] [-1.60117325e+00 -1.28988229e+00 -1.68530444e+00] [ 1.60117325e+00 -1.28988229e+00 1.68530444e+00] [-1.60117325e+00 -1.28988229e+00 -1.68530444e+00] [ 3.46308459e+00 2.19147599e+00 2.40540947e+00] [-3.46308459e+00 2.19147599e+00 -2.40540947e+00] [ 3.46308459e+00 2.19147599e+00 2.40540947e+00] [-3.46308459e+00 2.19147599e+00 -2.40540947e+00] [-3.46308459e+00 -2.19147599e+00 -2.40540947e+00] [ 3.46308459e+00 -2.19147599e+00 2.40540947e+00] [-3.46308459e+00 -2.19147599e+00 -2.40540947e+00] [ 3.46308459e+00 -2.19147599e+00 2.40540947e+00] [ 2.52097306e-01 6.05001178e-01 4.08529101e-01] [-2.52097306e-01 6.05001178e-01 -4.08529101e-01] [ 2.52097306e-01 6.05001178e-01 4.08529101e-01] [-2.52097306e-01 6.05001178e-01 -4.08529101e-01] [-2.52097306e-01 -6.05001178e-01 -4.08529101e-01] [ 2.52097306e-01 -6.05001178e-01 4.08529101e-01] [-2.52097306e-01 -6.05001178e-01 -4.08529101e-01] [ 2.52097306e-01 -6.05001178e-01 4.08529101e-01] [ 1.71698608e+00 8.79254893e-01 5.10105924e-01] [-1.71698608e+00 8.79254893e-01 -5.10105924e-01] [ 1.71698608e+00 8.79254893e-01 5.10105924e-01] [-1.71698608e+00 8.79254893e-01 -5.10105924e-01] [-1.71698608e+00 -8.79254893e-01 -5.10105924e-01] [ 1.71698608e+00 -8.79254893e-01 5.10105924e-01] [-1.71698608e+00 -8.79254893e-01 -5.10105924e-01] [ 1.71698608e+00 -8.79254893e-01 5.10105924e-01] [ 1.36355350e+00 3.81587294e-01 -1.37142717e+00] [-1.36355350e+00 3.81587294e-01 1.37142717e+00] [ 1.36355350e+00 3.81587294e-01 -1.37142717e+00] [-1.36355350e+00 3.81587294e-01 1.37142717e+00] [-1.36355350e+00 -3.81587294e-01 1.37142717e+00] [ 1.36355350e+00 -3.81587294e-01 -1.37142717e+00] [-1.36355350e+00 -3.81587294e-01 1.37142717e+00] [ 1.36355350e+00 -3.81587294e-01 -1.37142717e+00] [ 6.72045246e-01 -2.08234484e+00 8.98538044e-01] [-6.72045246e-01 -2.08234484e+00 -8.98538044e-01] [ 6.72045246e-01 -2.08234484e+00 8.98538044e-01] [-6.72045246e-01 -2.08234484e+00 -8.98538044e-01] [-6.72045246e-01 2.08234484e+00 -8.98538044e-01] [ 6.72045246e-01 2.08234484e+00 8.98538044e-01] [-6.72045246e-01 2.08234484e+00 -8.98538044e-01] [ 6.72045246e-01 2.08234484e+00 8.98538044e-01] [-4.25116513e+00 1.14698034e+00 -1.03422643e+00] [ 4.25116513e+00 1.14698034e+00 1.03422643e+00] [-4.25116513e+00 1.14698034e+00 -1.03422643e+00] [ 4.25116513e+00 1.14698034e+00 1.03422643e+00] [ 4.25116513e+00 -1.14698034e+00 1.03422643e+00] [-4.25116513e+00 -1.14698034e+00 -1.03422643e+00] [ 4.25116513e+00 -1.14698034e+00 1.03422643e+00] [-4.25116513e+00 -1.14698034e+00 -1.03422643e+00] [ 2.84405660e+00 3.09361287e+00 1.71341544e+00] [-2.84405660e+00 3.09361287e+00 -1.71341544e+00] [ 2.84405660e+00 3.09361287e+00 1.71341544e+00] [-2.84405660e+00 3.09361287e+00 -1.71341544e+00] [-2.84405660e+00 -3.09361287e+00 -1.71341544e+00] [ 2.84405660e+00 -3.09361287e+00 1.71341544e+00] [-2.84405660e+00 -3.09361287e+00 -1.71341544e+00] [ 2.84405660e+00 -3.09361287e+00 1.71341544e+00]] stress = [ 2.24907066e-01 -4.67004922e-02 7.04993155e-01 4.09367532e-18 3.47689260e-01 7.30799701e-18] energy per atom = -42.85355953277993 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0