element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B12C14D_mP58_13_g_6g_7g_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.6247', '0.21182772', '0.92410084', '149.427', '0.74848031', '0.1444119', '0.15128829', '0.5716243', '0.45101908', '0.31350326', '0.079790786', '0.14143022', '0.45847379', '0.81351611', '0.23613523', '0.46296747', '0.80939105', '0.27924161', '0.77846022', '0.92496247', '0.063045664', '0.9078797', '0.34398417', '0.35772669', '0.306988', '0.080204162', '0.3547766', '0.41184825', '0.75915637', '0.0099477494', '0.0025137449', '0.47051573', '0.18210536', '0.14666458', '0.52660447', '0.25059258', '0.3158033', '0.71605642', '0.31409045', '0.30893703', '0.64557768', '0.24426056', '0.51141872', '0.88087694', '0.3487439', '0.24865549', '0.01017775'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O'] representative atom coordinates = [[0.8555881 0.15128829 0.5727876 ] [0.54898092 0.31350326 0.37122829] [0.85856978 0.45847379 0.32791411] [0.76386477 0.46296747 0.42674418] [0.72075839 0.77846022 0.35427914] [0.93695434 0.9078797 0.71906149] [0.64227331 0.306988 0.27752253] [0.6452234 0.41184825 0.59562023] [0.99005225 0.00251374 0.53943202] [0.81789464 0.14666458 0.65550089] [0.74940742 0.3158033 0.53453616] [0.68590955 0.30893703 0.66851277] [0.75573944 0.51141872 0.36338362] [0.6512561 0.24865549 0.33856615] [0. 0.25151969 0.25 ]] spacegroup = 13 cell = [[9.0333, 0, 0], [0, 3.7334, 0], [2.0057347018595, 0, 16.163025623495]] ========================================= Step Time Energy fmax BFGS: 0 10:08:18 -417.128614 145.9008 BFGS: 1 10:08:18 -452.981285 56.4057 BFGS: 2 10:08:18 -474.652828 37.3764 BFGS: 3 10:08:18 -477.837947 40.8670 BFGS: 4 10:08:18 -473.182655 76.4286 BFGS: 5 10:08:19 -474.811509 40.2867 BFGS: 6 10:08:19 -486.877200 17.8170 BFGS: 7 10:08:19 -486.555508 40.5351 BFGS: 8 10:08:19 -486.526537 17.6264 BFGS: 9 10:08:20 -493.311185 30.0776 BFGS: 10 10:08:20 -500.860592 14.7016 BFGS: 11 10:08:20 -503.772196 30.2139 BFGS: 12 10:08:20 -508.488579 32.3512 BFGS: 13 10:08:20 -512.891187 32.2416 BFGS: 14 10:08:20 -519.049706 29.8930 BFGS: 15 10:08:20 -525.065751 36.9939 BFGS: 16 10:08:21 -531.105183 39.1556 BFGS: 17 10:08:21 -541.424612 43.6519 BFGS: 18 10:08:21 -551.906353 39.2788 BFGS: 19 10:08:21 -560.211435 50.2277 BFGS: 20 10:08:21 -568.338318 46.6558 BFGS: 21 10:08:21 -575.418567 47.5393 BFGS: 22 10:08:21 -582.293118 45.4392 BFGS: 23 10:08:21 -588.832114 43.6205 BFGS: 24 10:08:21 -595.976030 35.7777 BFGS: 25 10:08:22 -602.214706 31.0186 BFGS: 26 10:08:22 -607.804264 29.1418 BFGS: 27 10:08:22 -613.339129 25.5232 BFGS: 28 10:08:22 -618.458164 22.8061 BFGS: 29 10:08:22 -623.475430 21.5041 BFGS: 30 10:08:22 -628.451474 20.7579 BFGS: 31 10:08:22 -633.385288 20.0769 BFGS: 32 10:08:23 -638.296812 19.0546 BFGS: 33 10:08:23 -643.147978 20.9757 BFGS: 34 10:08:23 -647.976678 24.1433 BFGS: 35 10:08:23 -652.824028 27.7283 BFGS: 36 10:08:23 -657.700148 31.3499 BFGS: 37 10:08:23 -662.521401 35.1065 BFGS: 38 10:08:24 -666.943884 38.1819 BFGS: 39 10:08:24 -671.113277 42.3408 BFGS: 40 10:08:24 -675.280714 45.9257 BFGS: 41 10:08:24 -679.406988 49.6035 BFGS: 42 10:08:24 -683.368204 53.6273 BFGS: 43 10:08:24 -687.204928 56.9115 BFGS: 44 10:08:24 -690.980115 60.5318 BFGS: 45 10:08:25 -694.749436 63.9670 BFGS: 46 10:08:25 -698.599472 67.5889 BFGS: 47 10:08:25 -702.675257 70.7106 BFGS: 48 10:08:25 -707.003164 73.5255 BFGS: 49 10:08:25 -711.499513 74.1151 BFGS: 50 10:08:25 -715.970081 74.6756 BFGS: 51 10:08:25 -720.382068 70.5351 BFGS: 52 10:08:25 -724.587895 66.5588 BFGS: 53 10:08:26 -728.822315 58.3402 BFGS: 54 10:08:26 -733.080280 49.0801 BFGS: 55 10:08:26 -737.328030 37.1876 BFGS: 56 10:08:26 -741.362108 41.8977 BFGS: 57 10:08:26 -745.298572 45.9827 BFGS: 58 10:08:26 -749.252758 48.7068 BFGS: 59 10:08:26 -753.188471 51.2669 BFGS: 60 10:08:27 -757.340415 54.2864 BFGS: 61 10:08:27 -761.834416 54.2519 BFGS: 62 10:08:27 -766.121787 55.3052 BFGS: 63 10:08:27 -770.395088 56.2500 BFGS: 64 10:08:27 -774.876811 57.3261 BFGS: 65 10:08:27 -779.407489 57.9028 BFGS: 66 10:08:27 -784.378331 58.0379 BFGS: 67 10:08:27 -789.535316 56.3816 BFGS: 68 10:08:28 -796.346448 56.6188 BFGS: 69 10:08:28 -802.162359 53.7993 BFGS: 70 10:08:28 -807.833333 51.2699 BFGS: 71 10:08:28 -813.242489 48.4706 BFGS: 72 10:08:28 -819.782822 47.0191 BFGS: 73 10:08:28 -826.284408 48.3748 BFGS: 74 10:08:28 -832.177422 47.4280 BFGS: 75 10:08:28 -837.692466 47.7397 BFGS: 76 10:08:29 -842.556937 47.4648 BFGS: 77 10:08:29 -847.120935 47.6738 BFGS: 78 10:08:29 -851.131757 48.6082 BFGS: 79 10:08:29 -854.737708 49.9138 BFGS: 80 10:08:29 -858.416760 51.0710 BFGS: 81 10:08:29 -862.867954 51.4764 BFGS: 82 10:08:29 -867.602889 51.5705 BFGS: 83 10:08:29 -872.441819 51.5944 BFGS: 84 10:08:30 -877.273569 51.3492 BFGS: 85 10:08:30 -880.962968 52.3794 BFGS: 86 10:08:30 -885.419376 51.2424 BFGS: 87 10:08:30 -888.168311 52.7951 BFGS: 88 10:08:30 -891.172276 53.8480 BFGS: 89 10:08:30 -894.172734 54.5312 BFGS: 90 10:08:30 -897.226435 55.3796 BFGS: 91 10:08:30 -900.319003 56.1287 BFGS: 92 10:08:30 -903.417880 56.8565 BFGS: 93 10:08:30 -906.535307 57.5526 BFGS: 94 10:08:30 -909.654163 58.2169 BFGS: 95 10:08:30 -912.782727 58.8423 BFGS: 96 10:08:30 -915.904380 59.4475 BFGS: 97 10:08:30 -919.036913 59.9983 BFGS: 98 10:08:30 -922.169016 60.5375 BFGS: 99 10:08:30 -925.317427 61.0289 BFGS: 100 10:08:30 -928.468373 61.5056 BFGS: 101 10:08:30 -931.641801 61.9471 BFGS: 102 10:08:30 -934.803848 62.3720 BFGS: 103 10:08:31 -938.010017 62.6983 BFGS: 104 10:08:31 -941.161547 63.0938 BFGS: 105 10:08:31 -944.376178 63.3369 BFGS: 106 10:08:31 -947.529539 63.6631 BFGS: 107 10:08:31 -950.731453 63.8947 BFGS: 108 10:08:31 -953.934588 64.1288 BFGS: 109 10:08:31 -957.186541 64.2785 BFGS: 110 10:08:31 -960.476109 64.3602 BFGS: 111 10:08:31 -963.793899 64.3658 BFGS: 112 10:08:31 -967.128623 64.2156 BFGS: 113 10:08:31 -970.422082 64.0329 BFGS: 114 10:08:31 -973.607383 63.6990 BFGS: 115 10:08:31 -976.632220 63.2665 BFGS: 116 10:08:31 -979.522882 62.7185 BFGS: 117 10:08:31 -982.340173 62.6491 BFGS: 118 10:08:31 -985.138863 63.6915 BFGS: 119 10:08:31 -987.946250 64.4800 BFGS: 120 10:08:31 -990.772760 65.1233 BFGS: 121 10:08:31 -993.623898 65.6174 BFGS: 122 10:08:32 -996.486367 66.0856 BFGS: 123 10:08:32 -999.363695 66.4591 BFGS: 124 10:08:32 -1002.239128 66.8217 BFGS: 125 10:08:32 -1005.117069 67.0894 BFGS: 126 10:08:32 -1007.975337 67.4278 BFGS: 127 10:08:32 -1010.841914 67.5432 BFGS: 128 10:08:32 -1013.655279 67.9820 BFGS: 129 10:08:32 -1016.519933 67.8232 BFGS: 130 10:08:32 -1019.300928 68.1783 BFGS: 131 10:08:32 -1022.104486 68.2355 BFGS: 132 10:08:32 -1024.882323 68.3515 BFGS: 133 10:08:32 -1027.654289 68.4803 BFGS: 134 10:08:33 -1030.434682 68.5411 BFGS: 135 10:08:33 -1033.212185 68.6391 BFGS: 136 10:08:33 -1036.001695 68.6971 BFGS: 137 10:08:33 -1038.789991 68.7374 BFGS: 138 10:08:33 -1041.594114 68.7566 BFGS: 139 10:08:33 -1044.403792 68.7781 BFGS: 140 10:08:33 -1047.228136 68.7973 BFGS: 141 10:08:34 -1050.056617 68.8290 BFGS: 142 10:08:34 -1052.911866 68.8235 BFGS: 143 10:08:34 -1055.771843 68.8129 BFGS: 144 10:08:34 -1058.622148 68.7721 BFGS: 145 10:08:34 -1061.394207 68.7747 BFGS: 146 10:08:34 -1064.177396 68.7646 BFGS: 147 10:08:35 -1066.970366 68.7883 BFGS: 148 10:08:35 -1069.795359 68.7707 BFGS: 149 10:08:35 -1072.645293 68.7078 BFGS: 150 10:08:35 -1075.489936 68.6614 BFGS: 151 10:08:35 -1078.325238 68.2344 BFGS: 152 10:08:35 -1081.131988 68.0687 BFGS: 153 10:08:36 -1084.141375 68.1948 BFGS: 154 10:08:36 -1086.876300 67.5312 BFGS: 155 10:08:36 -1089.842831 67.2446 BFGS: 156 10:08:36 -1093.275408 66.4017 BFGS: 157 10:08:36 -1097.157768 67.3096 BFGS: 158 10:08:36 -1100.303490 73.9768 BFGS: 159 10:08:36 -1105.431428 76.1000 BFGS: 160 10:08:37 -1109.137921 76.7697 BFGS: 161 10:08:37 -1114.319091 81.1000 BFGS: 162 10:08:37 -1120.444820 81.6162 BFGS: 163 10:08:37 -1127.313671 82.7343 BFGS: 164 10:08:37 -1135.435552 80.5634 BFGS: 165 10:08:37 -1144.652192 77.7662 BFGS: 166 10:08:37 -1152.194526 71.8334 BFGS: 167 10:08:37 -1155.590772 67.4021 BFGS: 168 10:08:37 -1158.719886 64.6802 BFGS: 169 10:08:37 -1161.644578 63.6597 BFGS: 170 10:08:37 -1164.395534 62.1483 BFGS: 171 10:08:37 -1167.111222 61.0673 BFGS: 172 10:08:38 -1169.827519 59.8915 BFGS: 173 10:08:38 -1172.796413 59.6841 BFGS: 174 10:08:38 -1175.911256 61.7987 BFGS: 175 10:08:38 -1179.127662 63.1581 BFGS: 176 10:08:38 -1182.242412 64.5171 BFGS: 177 10:08:38 -1185.117434 65.7429 BFGS: 178 10:08:38 -1187.976517 66.8701 BFGS: 179 10:08:38 -1191.034249 68.2623 BFGS: 180 10:08:39 -1194.509904 69.9927 BFGS: 181 10:08:39 -1199.015733 72.3528 BFGS: 182 10:08:39 -1202.241244 72.8969 BFGS: 183 10:08:39 -1206.080125 73.4004 BFGS: 184 10:08:39 -1209.046258 70.9328 BFGS: 185 10:08:39 -1212.938069 68.5046 BFGS: 186 10:08:39 -1217.587455 65.5398 BFGS: 187 10:08:40 -1222.066363 62.6745 BFGS: 188 10:08:40 -1226.645216 59.8035 BFGS: 189 10:08:40 -1231.147696 57.0328 BFGS: 190 10:08:40 -1235.610229 57.4211 BFGS: 191 10:08:40 -1240.002084 58.2219 BFGS: 192 10:08:40 -1244.320682 59.0018 BFGS: 193 10:08:41 -1248.558975 59.7872 BFGS: 194 10:08:41 -1252.700341 60.5663 BFGS: 195 10:08:41 -1256.729054 61.3300 BFGS: 196 10:08:41 -1260.646278 62.0919 BFGS: 197 10:08:41 -1264.458694 62.8146 BFGS: 198 10:08:41 -1268.141316 63.5715 BFGS: 199 10:08:41 -1271.954706 64.3019 BFGS: 200 10:08:42 -1275.248319 65.1386 BFGS: 201 10:08:42 -1278.698708 65.8596 BFGS: 202 10:08:42 -1282.600845 66.3825 BFGS: 203 10:08:42 -1285.772764 66.8499 BFGS: 204 10:08:42 -1288.718595 67.2424 BFGS: 205 10:08:43 -1291.525716 67.5956 BFGS: 206 10:08:43 -1294.233820 67.8909 BFGS: 207 10:08:43 -1296.839425 68.1479 BFGS: 208 10:08:43 -1299.367924 68.3660 BFGS: 209 10:08:43 -1301.817413 68.5508 BFGS: 210 10:08:43 -1304.209290 68.7074 BFGS: 211 10:08:43 -1306.551147 68.8350 BFGS: 212 10:08:43 -1308.856593 68.9480 BFGS: 213 10:08:43 -1311.132487 69.0369 BFGS: 214 10:08:43 -1313.387421 69.1166 BFGS: 215 10:08:44 -1315.625655 69.1967 BFGS: 216 10:08:44 -1317.852339 69.2556 BFGS: 217 10:08:44 -1320.072006 69.3197 BFGS: 218 10:08:44 -1322.291270 69.3772 BFGS: 219 10:08:44 -1324.512154 69.4350 BFGS: 220 10:08:44 -1326.732655 69.4901 BFGS: 221 10:08:44 -1328.954889 69.5455 BFGS: 222 10:08:44 -1331.182704 69.5975 BFGS: 223 10:08:45 -1333.413496 69.6456 BFGS: 224 10:08:45 -1335.642246 69.6956 BFGS: 225 10:08:45 -1337.869122 69.7360 BFGS: 226 10:08:45 -1340.098187 69.7756 BFGS: 227 10:08:45 -1342.328557 69.8072 BFGS: 228 10:08:45 -1344.559808 69.8241 BFGS: 229 10:08:45 -1346.795758 69.8375 BFGS: 230 10:08:45 -1349.034897 69.8427 BFGS: 231 10:08:45 -1351.279225 69.8432 BFGS: 232 10:08:45 -1353.519240 69.8358 BFGS: 233 10:08:46 -1355.762033 69.8299 BFGS: 234 10:08:46 -1358.000682 69.8161 BFGS: 235 10:08:46 -1360.243385 69.8034 BFGS: 236 10:08:46 -1362.474412 69.7830 BFGS: 237 10:08:46 -1364.718744 69.7684 BFGS: 238 10:08:46 -1366.946821 69.7469 BFGS: 239 10:08:46 -1369.203740 69.7491 BFGS: 240 10:08:46 -1371.439148 69.7417 BFGS: 241 10:08:46 -1373.707598 69.7602 BFGS: 242 10:08:47 -1375.975618 69.7797 BFGS: 243 10:08:47 -1378.274070 69.8250 BFGS: 244 10:08:47 -1380.590243 69.8828 BFGS: 245 10:08:47 -1382.937678 69.9650 BFGS: 246 10:08:47 -1385.312539 70.0647 BFGS: 247 10:08:47 -1387.723337 70.1846 BFGS: 248 10:08:47 -1390.163086 70.3189 BFGS: 249 10:08:47 -1392.637687 70.4795 BFGS: 250 10:08:48 -1395.158976 70.6546 BFGS: 251 10:08:48 -1397.739640 70.8267 BFGS: 252 10:08:48 -1400.397028 71.0001 BFGS: 253 10:08:48 -1403.144350 71.1730 BFGS: 254 10:08:48 -1405.993917 71.3212 BFGS: 255 10:08:49 -1408.974207 71.4216 BFGS: 256 10:08:49 -1412.102369 71.4581 BFGS: 257 10:08:49 -1415.414987 71.3623 BFGS: 258 10:08:49 -1418.939026 71.0583 BFGS: 259 10:08:49 -1422.709121 70.4446 BFGS: 260 10:08:49 -1426.721025 69.4212 BFGS: 261 10:08:50 -1430.867289 70.7857 BFGS: 262 10:08:50 -1435.040669 74.7662 BFGS: 263 10:08:50 -1439.288052 78.3498 BFGS: 264 10:08:50 -1443.600797 81.6722 BFGS: 265 10:08:50 -1448.092620 84.7056 BFGS: 266 10:08:50 -1452.814619 88.0789 BFGS: 267 10:08:51 -1457.467868 90.5438 BFGS: 268 10:08:51 -1462.397771 93.7646 BFGS: 269 10:08:51 -1466.572554 95.2331 BFGS: 270 10:08:51 -1471.652394 97.2509 BFGS: 271 10:08:51 -1477.593340 100.9780 BFGS: 272 10:08:51 -1483.709226 102.8186 BFGS: 273 10:08:52 -1489.475609 104.3792 BFGS: 274 10:08:52 -1495.511488 105.4200 BFGS: 275 10:08:52 -1500.960606 104.9085 BFGS: 276 10:08:52 -1506.249726 104.6371 BFGS: 277 10:08:52 -1511.673150 103.0891 BFGS: 278 10:08:52 -1517.121665 102.0439 BFGS: 279 10:08:52 -1522.710625 100.3946 BFGS: 280 10:08:52 -1528.251376 98.5976 BFGS: 281 10:08:52 -1533.559627 96.7943 BFGS: 282 10:08:52 -1538.515679 94.4939 BFGS: 283 10:08:52 -1543.466569 92.2033 BFGS: 284 10:08:52 -1548.626327 88.9391 BFGS: 285 10:08:52 -1554.054133 85.3051 BFGS: 286 10:08:52 -1559.737463 82.9172 BFGS: 287 10:08:52 -1565.064309 80.1222 BFGS: 288 10:08:53 -1570.192667 77.7957 BFGS: 289 10:08:53 -1575.455340 75.5742 BFGS: 290 10:08:53 -1580.792355 73.2558 BFGS: 291 10:08:53 -1586.390498 70.7910 BFGS: 292 10:08:53 -1592.437670 68.0534 BFGS: 293 10:08:53 -1598.994179 65.0116 BFGS: 294 10:08:53 -1604.821686 62.2431 BFGS: 295 10:08:53 -1610.650691 59.3922 BFGS: 296 10:08:53 -1616.797715 58.6116 BFGS: 297 10:08:53 -1623.594746 63.4281 BFGS: 298 10:08:53 -1631.897469 70.0558 BFGS: 299 10:08:53 -1639.440206 76.6234 BFGS: 300 10:08:53 -1646.069443 82.0750 BFGS: 301 10:08:53 -1651.831998 85.8329 BFGS: 302 10:08:53 -1657.406648 89.6135 BFGS: 303 10:08:54 -1662.274192 92.2604 BFGS: 304 10:08:54 -1666.788192 95.7520 BFGS: 305 10:08:54 -1671.358664 97.8641 BFGS: 306 10:08:54 -1674.795545 101.1286 BFGS: 307 10:08:54 -1678.444271 102.0266 BFGS: 308 10:08:54 -1682.177637 104.2436 BFGS: 309 10:08:54 -1685.616144 105.4840 BFGS: 310 10:08:54 -1688.974070 106.7027 BFGS: 311 10:08:54 -1692.109924 107.5089 BFGS: 312 10:08:54 -1695.193529 108.1272 BFGS: 313 10:08:54 -1698.130439 108.7586 BFGS: 314 10:08:54 -1701.117190 109.1532 BFGS: 315 10:08:54 -1703.902737 109.5266 BFGS: 316 10:08:54 -1706.816044 109.5027 BFGS: 317 10:08:54 -1709.485501 109.2811 BFGS: 318 10:08:55 -1712.321514 109.2652 BFGS: 319 10:08:55 -1714.803594 108.4040 BFGS: 320 10:08:55 -1717.636474 108.0947 BFGS: 321 10:08:55 -1720.258368 107.2520 BFGS: 322 10:08:55 -1722.920931 106.4141 BFGS: 323 10:08:55 -1725.544618 105.4652 BFGS: 324 10:08:55 -1728.134252 104.3356 BFGS: 325 10:08:55 -1730.743167 103.2497 BFGS: 326 10:08:55 -1733.297482 101.8825 BFGS: 327 10:08:56 -1735.918089 100.6696 BFGS: 328 10:08:56 -1738.469969 99.1100 BFGS: 329 10:08:56 -1741.123722 97.7412 BFGS: 330 10:08:56 -1743.718540 96.0522 BFGS: 331 10:08:56 -1746.352633 94.5083 BFGS: 332 10:08:56 -1748.929717 92.7911 BFGS: 333 10:08:56 -1751.544999 91.0943 BFGS: 334 10:08:57 -1754.139421 89.3424 BFGS: 335 10:08:57 -1756.590151 87.6095 BFGS: 336 10:08:57 -1758.933617 86.0520 BFGS: 337 10:08:57 -1761.140416 84.3575 BFGS: 338 10:08:57 -1763.224344 83.0863 BFGS: 339 10:08:58 -1765.270452 81.4726 BFGS: 340 10:08:58 -1767.292497 80.3335 BFGS: 341 10:08:58 -1769.394434 78.7947 BFGS: 342 10:08:58 -1771.478557 77.5948 BFGS: 343 10:08:58 -1773.671573 76.0499 BFGS: 344 10:08:59 -1775.868655 74.7236 BFGS: 345 10:08:59 -1778.205000 73.0904 BFGS: 346 10:08:59 -1780.610029 71.9536 BFGS: 347 10:08:59 -1783.190137 72.2732 BFGS: 348 10:08:59 -1785.908884 72.7024 BFGS: 349 10:09:00 -1788.783914 73.2232 BFGS: 350 10:09:00 -1791.723838 73.8527 BFGS: 351 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1366 10:11:46 -3264.892101 15.3169 BFGS: 1367 10:11:46 -3265.167193 16.4814 BFGS: 1368 10:11:47 -3265.300197 17.7752 BFGS: 1369 10:11:47 -3265.334712 17.7706 BFGS: 1370 10:11:47 -3265.346622 17.7782 BFGS: 1371 10:11:47 -3265.354087 17.5892 BFGS: 1372 10:11:47 -3265.363218 17.4087 BFGS: 1373 10:11:48 -3265.375837 17.2512 BFGS: 1374 10:11:48 -3265.408830 17.0001 BFGS: 1375 10:11:48 -3265.487461 16.5805 BFGS: 1376 10:11:48 -3265.676727 15.8808 BFGS: 1377 10:11:49 -3266.083681 14.7798 BFGS: 1378 10:11:49 -3266.659083 13.7848 BFGS: 1379 10:11:49 -3267.189498 13.2143 BFGS: 1380 10:11:49 -3267.658582 12.7501 BFGS: 1381 10:11:49 -3267.935947 12.4664 BFGS: 1382 10:11:50 -3268.002702 12.3263 BFGS: 1383 10:11:50 -3268.017031 12.3464 BFGS: 1384 10:11:50 -3268.027627 12.3569 BFGS: 1385 10:11:50 -3268.031552 12.3285 BFGS: 1386 10:11:50 -3268.035773 12.2502 BFGS: 1387 10:11:51 -3268.037502 12.2026 BFGS: 1388 10:11:51 -3268.043156 12.0895 BFGS: 1389 10:11:51 -3268.052299 11.9594 BFGS: 1390 10:11:51 -3268.074625 11.8117 BFGS: 1391 10:11:52 -3268.112881 11.7441 BFGS: 1392 10:11:52 -3268.159464 11.9473 BFGS: 1393 10:11:52 -3268.186521 12.3259 BFGS: 1394 10:11:52 -3268.192306 12.5551 BFGS: 1395 10:11:52 -3268.192876 12.5983 BFGS: 1396 10:11:53 -3268.193073 12.6042 BFGS: 1397 10:11:53 -3268.193521 12.5912 BFGS: 1398 10:11:53 -3268.194939 12.5773 BFGS: 1399 10:11:53 -3268.198501 12.5177 BFGS: 1400 10:11:53 -3268.207502 12.4378 BFGS: 1401 10:11:54 -3268.231321 12.1980 BFGS: 1402 10:11:54 -3268.272871 11.8466 BFGS: 1403 10:11:54 -3268.332859 11.3230 BFGS: 1404 10:11:54 -3268.373380 10.9685 BFGS: 1405 10:11:55 -3268.385552 10.9197 BFGS: 1406 10:11:55 -3268.386678 10.9705 BFGS: 1407 10:11:55 -3268.386784 10.9832 BFGS: 1408 10:11:55 -3268.386861 10.9914 BFGS: 1409 10:11:55 -3268.386961 10.9924 BFGS: 1410 10:11:56 -3268.387176 10.9899 BFGS: 1411 10:11:56 -3268.387708 10.9793 BFGS: 1412 10:11:56 -3268.389070 10.9584 BFGS: 1413 10:11:56 -3268.392622 10.9169 BFGS: 1414 10:11:56 -3268.401890 10.8416 BFGS: 1415 10:11:57 -3268.426160 10.7012 BFGS: 1416 10:11:57 -3268.489373 10.6010 BFGS: 1417 10:11:57 -3268.648340 10.8094 BFGS: 1418 10:11:57 -3269.059728 11.0745 BFGS: 1419 10:11:58 -3269.878759 12.7178 BFGS: 1420 10:11:58 -3270.904881 13.4676 BFGS: 1421 10:11:58 -3272.087753 12.7732 BFGS: 1422 10:11:58 -3273.320828 11.0519 BFGS: 1423 10:11:58 -3274.509427 9.9356 BFGS: 1424 10:11:59 -3275.455633 8.9842 BFGS: 1425 10:11:59 -3276.061119 8.7720 BFGS: 1426 10:11:59 -3276.257649 9.5070 BFGS: 1427 10:11:59 -3276.267942 9.4286 BFGS: 1428 10:12:00 -3276.276369 9.2460 BFGS: 1429 10:12:00 -3276.278501 9.1844 BFGS: 1430 10:12:00 -3276.284863 8.9925 BFGS: 1431 10:12:00 -3276.290949 8.8871 BFGS: 1432 10:12:00 -3276.314732 8.6381 BFGS: 1433 10:12:01 -3276.365022 8.3273 BFGS: 1434 10:12:01 -3276.499939 8.0657 BFGS: 1435 10:12:01 -3276.792813 8.6075 BFGS: 1436 10:12:01 -3277.124400 8.8815 BFGS: 1437 10:12:02 -3277.487587 9.0147 BFGS: 1438 10:12:02 -3277.871121 9.0744 BFGS: 1439 10:12:02 -3278.269486 9.0930 BFGS: 1440 10:12:02 -3278.665581 9.1070 BFGS: 1441 10:12:02 -3279.106305 9.4567 BFGS: 1442 10:12:03 -3279.583530 10.1019 BFGS: 1443 10:12:03 -3280.062900 10.8402 BFGS: 1444 10:12:03 -3280.527048 11.6313 BFGS: 1445 10:12:03 -3280.995285 12.5332 BFGS: 1446 10:12:03 -3281.474929 13.5176 BFGS: 1447 10:12:04 -3281.975027 14.5700 BFGS: 1448 10:12:04 -3282.523321 15.6412 BFGS: 1449 10:12:04 -3283.131339 16.5846 BFGS: 1450 10:12:04 -3283.879251 17.3083 BFGS: 1451 10:12:05 -3284.735206 17.2469 BFGS: 1452 10:12:05 -3285.960779 16.0188 BFGS: 1453 10:12:05 -3286.803393 12.8646 BFGS: 1454 10:12:05 -3287.632586 8.7551 BFGS: 1455 10:12:05 -3287.988523 8.3217 BFGS: 1456 10:12:06 -3288.362905 7.3407 BFGS: 1457 10:12:06 -3288.743351 6.4937 BFGS: 1458 10:12:06 -3289.165206 5.8882 BFGS: 1459 10:12:06 -3289.566926 5.9560 BFGS: 1460 10:12:07 -3289.999709 5.7438 BFGS: 1461 10:12:07 -3290.318969 5.8444 BFGS: 1462 10:12:07 -3290.672574 5.2785 BFGS: 1463 10:12:07 -3290.873670 5.5808 BFGS: 1464 10:12:07 -3291.106037 4.9357 BFGS: 1465 10:12:08 -3291.226099 9.4389 BFGS: 1466 10:12:08 -3291.345304 6.0986 BFGS: 1467 10:12:08 -3291.404285 5.3879 BFGS: 1468 10:12:09 -3291.472129 5.8721 BFGS: 1469 10:12:09 -3291.599423 7.4351 BFGS: 1470 10:12:09 -3291.784282 9.4408 BFGS: 1471 10:12:09 -3291.937568 13.0394 BFGS: 1472 10:12:09 -3292.371266 15.6655 BFGS: 1473 10:12:10 -3292.710584 19.4211 BFGS: 1474 10:12:10 -3293.202945 22.0602 BFGS: 1475 10:12:10 -3294.238146 24.7549 BFGS: 1476 10:12:10 -3295.771519 29.0269 BFGS: 1477 10:12:11 -3297.561268 32.1955 BFGS: 1478 10:12:11 -3299.644720 34.1435 BFGS: 1479 10:12:11 -3301.855480 35.9157 BFGS: 1480 10:12:11 -3304.351711 35.8629 BFGS: 1481 10:12:12 -3306.939569 36.8100 BFGS: 1482 10:12:12 -3309.689335 35.6411 BFGS: 1483 10:12:12 -3312.390253 35.1769 BFGS: 1484 10:12:12 -3315.494047 33.8024 BFGS: 1485 10:12:12 -3317.910529 32.2665 BFGS: 1486 10:12:13 -3320.539187 30.3882 BFGS: 1487 10:12:13 -3323.056805 28.1867 BFGS: 1488 10:12:13 -3325.343621 27.3560 BFGS: 1489 10:12:13 -3327.809954 26.6829 BFGS: 1490 10:12:14 -3329.835054 26.8946 BFGS: 1491 10:12:14 -3331.959977 26.3500 BFGS: 1492 10:12:14 -3333.664475 26.8174 BFGS: 1493 10:12:14 -3335.153062 26.4862 BFGS: 1494 10:12:15 -3336.520309 26.5545 BFGS: 1495 10:12:15 -3337.629599 26.8092 BFGS: 1496 10:12:15 -3338.713939 26.4212 BFGS: 1497 10:12:15 -3339.632136 26.5895 BFGS: 1498 10:12:16 -3340.525127 26.3350 BFGS: 1499 10:12:16 -3341.342454 26.2801 BFGS: 1500 10:12:16 -3342.139882 26.0930 BFGS: 1501 10:12:16 -3342.894742 25.9567 BFGS: 1502 10:12:17 -3343.640280 25.7781 BFGS: 1503 10:12:17 -3344.373196 25.6006 BFGS: 1504 10:12:17 -3345.094391 25.4169 BFGS: 1505 10:12:17 -3345.821123 25.2115 BFGS: 1506 10:12:18 -3346.537183 25.0207 BFGS: 1507 10:12:18 -3347.267263 24.7967 BFGS: 1508 10:12:18 -3347.995636 24.5911 BFGS: 1509 10:12:18 -3348.739263 24.3618 BFGS: 1510 10:12:18 -3349.483480 24.1459 BFGS: 1511 10:12:19 -3350.237544 23.9175 BFGS: 1512 10:12:19 -3351.001489 23.6879 BFGS: 1513 10:12:19 -3351.773711 23.4586 BFGS: 1514 10:12:19 -3352.555937 23.2286 BFGS: 1515 10:12:20 -3353.346565 22.9884 BFGS: 1516 10:12:20 -3354.149674 22.7425 BFGS: 1517 10:12:20 -3354.957628 22.5024 BFGS: 1518 10:12:20 -3355.777315 22.2497 BFGS: 1519 10:12:20 -3356.599774 22.2976 BFGS: 1520 10:12:21 -3357.438889 22.5218 BFGS: 1521 10:12:21 -3358.275059 22.7723 BFGS: 1522 10:12:21 -3359.128145 23.0197 BFGS: 1523 10:12:21 -3359.963633 23.3233 BFGS: 1524 10:12:21 -3360.829567 23.5714 BFGS: 1525 10:12:22 -3361.660156 23.9497 BFGS: 1526 10:12:22 -3362.530709 24.2077 BFGS: 1527 10:12:22 -3363.347854 24.6385 BFGS: 1528 10:12:22 -3364.217884 24.9135 BFGS: 1529 10:12:23 -3365.020454 25.3826 BFGS: 1530 10:12:23 -3365.866101 25.6807 BFGS: 1531 10:12:23 -3366.646711 26.1893 BFGS: 1532 10:12:23 -3367.477454 26.4919 BFGS: 1533 10:12:23 -3368.236719 27.0242 BFGS: 1534 10:12:24 -3369.037886 27.3749 BFGS: 1535 10:12:24 -3369.806470 28.5389 BFGS: 1536 10:12:24 -3370.599327 31.5875 BFGS: 1537 10:12:24 -3371.420892 34.5041 BFGS: 1538 10:12:24 -3372.266882 37.6151 BFGS: 1539 10:12:25 -3373.252325 41.1424 BFGS: 1540 10:12:25 -3374.224935 43.9490 BFGS: 1541 10:12:25 -3375.443562 47.6041 BFGS: 1542 10:12:25 -3376.696949 49.6864 BFGS: 1543 10:12:25 -3378.285186 52.8707 BFGS: 1544 10:12:26 -3380.088516 54.3332 BFGS: 1545 10:12:26 -3382.290227 56.0681 BFGS: 1546 10:12:26 -3384.738811 56.8884 BFGS: 1547 10:12:26 -3387.732358 55.8353 BFGS: 1548 10:12:27 -3390.946713 55.5472 BFGS: 1549 10:12:27 -3394.242372 52.6703 BFGS: 1550 10:12:27 -3397.661939 50.6383 BFGS: 1551 10:12:27 -3400.494270 48.4760 BFGS: 1552 10:12:27 -3403.436038 45.5445 BFGS: 1553 10:12:28 -3406.213082 43.6631 BFGS: 1554 10:12:28 -3408.985398 40.3094 BFGS: 1555 10:12:28 -3411.653798 38.2992 BFGS: 1556 10:12:28 -3414.232975 34.8444 BFGS: 1557 10:12:28 -3416.729017 32.4795 BFGS: 1558 10:12:29 -3419.086613 29.0187 BFGS: 1559 10:12:29 -3421.122687 27.5977 BFGS: 1560 10:12:29 -3423.055410 27.1189 BFGS: 1561 10:12:29 -3424.651005 26.5822 BFGS: 1562 10:12:30 -3426.213357 25.9271 BFGS: 1563 10:12:30 -3427.367516 25.1137 BFGS: 1564 10:12:30 -3428.629683 24.0805 BFGS: 1565 10:12:30 -3429.349700 24.2437 BFGS: 1566 10:12:30 -3430.042599 25.0988 BFGS: 1567 10:12:31 -3430.794918 26.1965 BFGS: 1568 10:12:31 -3431.503726 27.0851 BFGS: 1569 10:12:31 -3432.207986 27.4377 BFGS: 1570 10:12:31 -3432.756976 27.7961 BFGS: 1571 10:12:31 -3433.169430 27.7279 BFGS: 1572 10:12:32 -3433.388284 27.6608 BFGS: 1573 10:12:32 -3433.452439 27.8123 BFGS: 1574 10:12:32 -3433.495448 27.5165 BFGS: 1575 10:12:32 -3433.562296 28.0800 BFGS: 1576 10:12:32 -3433.597564 27.9066 BFGS: 1577 10:12:33 -3433.621583 28.4357 BFGS: 1578 10:12:33 -3433.639774 28.6061 BFGS: 1579 10:12:33 -3433.652173 28.8874 BFGS: 1580 10:12:33 -3433.660035 28.8615 BFGS: 1581 10:12:34 -3433.665008 28.8846 BFGS: 1582 10:12:34 -3433.669005 28.7606 BFGS: 1583 10:12:34 -3433.672327 28.7318 BFGS: 1584 10:12:34 -3433.674663 28.6543 BFGS: 1585 10:12:34 -3433.676009 28.7214 BFGS: 1586 10:12:35 -3433.676778 28.7608 BFGS: 1587 10:12:35 -3433.677253 28.8273 BFGS: 1588 10:12:35 -3433.677555 28.8823 BFGS: 1589 10:12:35 -3433.677752 28.9123 BFGS: 1590 10:12:35 -3433.677868 28.9247 BFGS: 1591 10:12:36 -3433.677938 28.9174 BFGS: 1592 10:12:36 -3433.677980 28.9075 BFGS: 1593 10:12:36 -3433.678007 28.8971 BFGS: 1594 10:12:36 -3433.678025 28.8914 BFGS: 1595 10:12:36 -3433.678035 28.8924 BFGS: 1596 10:12:37 -3433.678042 28.8952 BFGS: 1597 10:12:37 -3433.678046 28.9009 BFGS: 1598 10:12:37 -3433.678048 28.9041 BFGS: 1599 10:12:37 -3433.678049 28.9067 BFGS: 1600 10:12:38 -3433.678050 28.9067 BFGS: 1601 10:12:38 -3433.678051 28.9060 BFGS: 1602 10:12:38 -3433.678051 28.9050 BFGS: 1603 10:12:38 -3433.678051 28.9038 BFGS: 1604 10:12:38 -3433.678051 28.9033 BFGS: 1605 10:12:39 -3433.678051 28.9028 BFGS: 1606 10:12:39 -3433.678051 28.9028 BFGS: 1607 10:12:39 -3433.678051 28.9029 BFGS: 1608 10:12:39 -3433.678051 28.9030 BFGS: 1609 10:12:39 -3433.678051 28.9032 BFGS: 1610 10:12:40 -3433.678051 28.9032 BFGS: 1611 10:12:40 -3433.678051 28.9033 BFGS: 1612 10:12:40 -3433.678051 28.9033 BFGS: 1613 10:12:40 -3433.678051 28.9034 BFGS: 1614 10:12:41 -3433.678051 28.9034 BFGS: 1615 10:12:41 -3433.678051 28.9035 BFGS: 1616 10:12:41 -3433.678051 28.9037 BFGS: 1617 10:12:41 -3433.678052 28.9041 BFGS: 1618 10:12:41 -3433.678053 28.9048 BFGS: 1619 10:12:42 -3433.678055 28.9061 BFGS: 1620 10:12:42 -3433.678062 28.9082 BFGS: 1621 10:12:42 -3433.678077 28.9116 BFGS: 1622 10:12:42 -3433.678114 28.9167 BFGS: 1623 10:12:42 -3433.678207 28.9243 BFGS: 1624 10:12:43 -3433.678438 28.9349 BFGS: 1625 10:12:43 -3433.679024 28.9493 BFGS: 1626 10:12:43 -3433.680511 28.9673 BFGS: 1627 10:12:43 -3433.684322 28.9875 BFGS: 1628 10:12:44 -3433.694115 29.0043 BFGS: 1629 10:12:44 -3433.718686 29.0056 BFGS: 1630 10:12:44 -3433.783768 28.9509 BFGS: 1631 10:12:44 -3433.950413 28.7922 BFGS: 1632 10:12:44 -3434.377099 28.3547 BFGS: 1633 10:12:45 -3435.432535 27.3441 BFGS: 1634 10:12:45 -3437.953178 25.2110 BFGS: 1635 10:12:45 -3441.395369 22.7183 BFGS: 1636 10:12:45 -3445.348303 20.0796 BFGS: 1637 10:12:46 -3449.452142 17.3050 BFGS: 1638 10:12:46 -3453.093439 15.0446 BFGS: 1639 10:12:46 -3456.023764 13.4959 BFGS: 1640 10:12:46 -3458.051660 11.9830 BFGS: 1641 10:12:47 -3459.094255 12.9889 BFGS: 1642 10:12:47 -3459.288480 13.1435 BFGS: 1643 10:12:47 -3459.373050 13.0595 BFGS: 1644 10:12:47 -3459.427945 13.5381 BFGS: 1645 10:12:47 -3459.442959 13.6510 BFGS: 1646 10:12:48 -3459.463790 14.2688 BFGS: 1647 10:12:48 -3459.471461 14.3709 BFGS: 1648 10:12:48 -3459.495789 14.8284 BFGS: 1649 10:12:48 -3459.540293 15.2149 BFGS: 1650 10:12:49 -3459.647427 15.7399 BFGS: 1651 10:12:49 -3459.896526 16.1538 BFGS: 1652 10:12:49 -3460.481858 16.2304 BFGS: 1653 10:12:49 -3461.754855 15.2223 BFGS: 1654 10:12:49 -3463.462481 12.9993 BFGS: 1655 10:12:50 -3465.055551 11.4889 BFGS: 1656 10:12:50 -3466.393429 8.6126 BFGS: 1657 10:12:50 -3467.306861 4.6718 BFGS: 1658 10:12:50 -3467.594691 0.7548 BFGS: 1659 10:12:51 -3467.609258 0.4603 BFGS: 1660 10:12:51 -3467.615860 0.3151 BFGS: 1661 10:12:51 -3467.616806 0.2656 BFGS: 1662 10:12:51 -3467.617745 0.2904 BFGS: 1663 10:12:51 -3467.617969 0.2918 BFGS: 1664 10:12:52 -3467.618075 0.2788 BFGS: 1665 10:12:52 -3467.618103 0.2827 BFGS: 1666 10:12:52 -3467.618109 0.2836 BFGS: 1667 10:12:52 -3467.618112 0.2875 BFGS: 1668 10:12:53 -3467.618113 0.2885 BFGS: 1669 10:12:53 -3467.618114 0.2883 BFGS: 1670 10:12:53 -3467.618114 0.2877 BFGS: 1671 10:12:53 -3467.618114 0.2869 BFGS: 1672 10:12:53 -3467.618115 0.2867 BFGS: 1673 10:12:54 -3467.618115 0.2864 BFGS: 1674 10:12:54 -3467.618115 0.2864 BFGS: 1675 10:12:54 -3467.618115 0.2866 BFGS: 1676 10:12:54 -3467.618115 0.2867 BFGS: 1677 10:12:55 -3467.618115 0.2869 BFGS: 1678 10:12:55 -3467.618115 0.2873 BFGS: 1679 10:12:55 -3467.618115 0.2878 BFGS: 1680 10:12:55 -3467.618116 0.2886 BFGS: 1681 10:12:55 -3467.618119 0.2897 BFGS: 1682 10:12:56 -3467.618126 0.2915 BFGS: 1683 10:12:56 -3467.618143 0.2941 BFGS: 1684 10:12:56 -3467.618188 0.2977 BFGS: 1685 10:12:56 -3467.618303 0.3019 BFGS: 1686 10:12:56 -3467.618576 0.3030 BFGS: 1687 10:12:57 -3467.619142 0.2883 BFGS: 1688 10:12:57 -3467.620002 0.2287 BFGS: 1689 10:12:57 -3467.620724 0.1214 BFGS: 1690 10:12:58 -3467.620971 0.0325 BFGS: 1691 10:12:58 -3467.620998 0.0054 BFGS: 1692 10:12:58 -3467.620999 0.0021 BFGS: 1693 10:12:58 -3467.620999 0.0007 BFGS: 1694 10:12:58 -3467.620999 0.0001 BFGS: 1695 10:12:59 -3467.620999 0.0001 BFGS: 1696 10:12:59 -3467.620999 0.0000 BFGS: 1697 10:12:59 -3467.620999 0.0000 BFGS: 1698 10:12:59 -3467.620999 0.0000 BFGS: 1699 10:13:00 -3467.620999 0.0000 BFGS: 1700 10:13:00 -3467.620999 0.0000 BFGS: 1701 10:13:00 -3467.620999 0.0000 BFGS: 1702 10:13:00 -3467.620999 0.0000 BFGS: 1703 10:13:00 -3467.620999 0.0000 BFGS: 1704 10:13:01 -3467.620999 0.0000 BFGS: 1705 10:13:01 -3467.620999 0.0000 BFGS: 1706 10:13:01 -3467.620999 0.0000 BFGS: 1707 10:13:01 -3467.620999 0.0000 Minimization converged after 1707 steps. Maximum force component: 1.1791223074536852e-08 eV/Angstrom Maximum stress component: 1.5686814473541605e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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'] basis = [[8.94886099e-01 2.25698648e-01 6.12406667e-01] [1.05113901e-01 2.25698648e-01 8.87593333e-01] [1.05113901e-01 7.74301352e-01 3.87593333e-01] [8.94886099e-01 7.74301352e-01 1.12406667e-01] [5.78042282e-01 6.79769083e-01 4.86002701e-01] [4.21957718e-01 6.79769083e-01 1.39972986e-02] [4.21957718e-01 3.20230917e-01 5.13997299e-01] [5.78042282e-01 3.20230917e-01 9.86002701e-01] [4.85342382e-01 3.46204277e-01 3.60658641e-01] [5.14657618e-01 3.46204277e-01 1.39341359e-01] [5.14657618e-01 6.53795723e-01 6.39341359e-01] [4.85342382e-01 6.53795723e-01 8.60658641e-01] [7.66336935e-01 2.40637018e-01 4.56474042e-01] [2.33663065e-01 2.40637018e-01 4.35259577e-02] [2.33663065e-01 7.59362982e-01 5.43525958e-01] [7.66336935e-01 7.59362982e-01 9.56474042e-01] [5.88137429e-01 5.32382118e-01 4.13206577e-01] [4.11862571e-01 5.32382118e-01 8.67934233e-02] [4.11862571e-01 4.67617882e-01 5.86793423e-01] [5.88137429e-01 4.67617882e-01 9.13206577e-01] [5.23220111e-01 4.91773875e-01 5.67643379e-01] [4.76779889e-01 4.91773875e-01 9.32356621e-01] [4.76779889e-01 5.08226125e-01 4.32356621e-01] [5.23220111e-01 5.08226125e-01 6.76433795e-02] [6.48434173e-01 8.11880599e-01 3.19763277e-01] [3.51565827e-01 8.11880599e-01 1.80236723e-01] [3.51565827e-01 1.88119401e-01 6.80236723e-01] [6.48434173e-01 1.88119401e-01 8.19763277e-01] [7.11288143e-01 6.91638193e-01 6.39455279e-01] [2.88711857e-01 6.91638193e-01 8.60544721e-01] [2.88711857e-01 3.08361807e-01 3.60544721e-01] [7.11288143e-01 3.08361807e-01 1.39455279e-01] [6.21962550e-02 7.34006809e-01 5.75900536e-01] [9.37803745e-01 7.34006809e-01 9.24099464e-01] [9.37803745e-01 2.65993191e-01 4.24099464e-01] [6.21962550e-02 2.65993191e-01 7.59005364e-02] [3.56498831e-01 6.88737710e-01 6.89388564e-01] [6.43501169e-01 6.88737710e-01 8.10611436e-01] [6.43501169e-01 3.11262290e-01 3.10611436e-01] [3.56498831e-01 3.11262290e-01 1.89388564e-01] [6.09069885e-01 1.79393091e-01 5.03208098e-01] [3.90930115e-01 1.79393091e-01 9.96791902e-01] [3.90930115e-01 8.20606909e-01 4.96791902e-01] [6.09069885e-01 8.20606909e-01 3.20809814e-03] [1.81709816e-01 2.06321476e-01 7.17853784e-01] [8.18290184e-01 2.06321476e-01 7.82146216e-01] [8.18290184e-01 7.93678524e-01 2.82146216e-01] [1.81709816e-01 7.93678524e-01 2.17853784e-01] [4.60457768e-01 8.39678637e-01 3.30137097e-01] [5.39542232e-01 8.39678637e-01 1.69862903e-01] [5.39542232e-01 1.60321363e-01 6.69862903e-01] [4.60457768e-01 1.60321363e-01 8.30137097e-01] [7.74169165e-01 7.40256182e-01 4.63418224e-01] [2.25830835e-01 7.40256182e-01 3.65817764e-02] [2.25830835e-01 2.59743818e-01 5.36581776e-01] [7.74169165e-01 2.59743818e-01 9.63418224e-01] [9.64792794e-17 2.77078361e-01 2.50000000e-01] [9.28085915e-17 7.22921639e-01 7.50000000e-01]] cellpar = Cell([[4.618094355410305, -1.1906531010850857e-16, -2.207032083664962], [-5.535976776487693e-17, 2.0195597047938234, 3.273084627205507e-17], [0.46027789621127546, -1.0113636614291537e-18, 7.066399152403159]]) forces = [[ 6.97754339e-09 2.42205071e-09 5.77886006e-09] [-6.97754339e-09 2.42205071e-09 -5.77886006e-09] [-6.97754339e-09 -2.42205071e-09 -5.77886006e-09] [ 6.97754339e-09 -2.42205071e-09 5.77886006e-09] [-7.69672120e-09 -1.98094103e-09 1.05994054e-09] [ 7.69672120e-09 -1.98094103e-09 -1.05994054e-09] [ 7.69672120e-09 1.98094103e-09 -1.05994054e-09] [-7.69672120e-09 1.98094103e-09 1.05994054e-09] [ 1.83096529e-09 9.95290615e-09 7.50098857e-09] [-1.83096529e-09 9.95290615e-09 -7.50098857e-09] [-1.83096529e-09 -9.95290615e-09 -7.50098857e-09] [ 1.83096529e-09 -9.95290615e-09 7.50098857e-09] [-2.15991357e-09 1.13769402e-09 -3.92642227e-09] [ 2.15991357e-09 1.13769402e-09 3.92642227e-09] [ 2.15991357e-09 -1.13769402e-09 3.92642227e-09] [-2.15991357e-09 -1.13769402e-09 -3.92642227e-09] [ 1.85005621e-09 -6.32227675e-10 -7.14617835e-09] [-1.85005621e-09 -6.32227675e-10 7.14617835e-09] [-1.85005621e-09 6.32227675e-10 7.14617835e-09] [ 1.85005621e-09 6.32227675e-10 -7.14617835e-09] [-5.68321022e-09 -3.73588861e-09 1.01798818e-08] [ 5.68321022e-09 -3.73588861e-09 -1.01798818e-08] [ 5.68321022e-09 3.73588861e-09 -1.01798818e-08] [-5.68321022e-09 3.73588861e-09 1.01798818e-08] [ 7.08685047e-09 -9.93414610e-09 9.32029119e-09] [-7.08685047e-09 -9.93414610e-09 -9.32029119e-09] [-7.08685047e-09 9.93414610e-09 -9.32029119e-09] [ 7.08685047e-09 9.93414610e-09 9.32029119e-09] [ 1.97310753e-09 4.43256724e-09 1.56566547e-09] [-1.97310753e-09 4.43256724e-09 -1.56566547e-09] [-1.97310753e-09 -4.43256724e-09 -1.56566547e-09] [ 1.97310753e-09 -4.43256724e-09 1.56566547e-09] [-4.37665268e-09 3.58424745e-09 4.31613941e-09] [ 4.37665268e-09 3.58424745e-09 -4.31613941e-09] [ 4.37665268e-09 -3.58424745e-09 -4.31613941e-09] [-4.37665268e-09 -3.58424745e-09 4.31613941e-09] [-9.46101476e-09 -1.17912231e-08 7.42820858e-09] [ 9.46101476e-09 -1.17912231e-08 -7.42820858e-09] [ 9.46101476e-09 1.17912231e-08 -7.42820858e-09] [-9.46101476e-09 1.17912231e-08 7.42820858e-09] [-2.36972403e-09 -3.50458717e-10 -1.58004135e-09] [ 2.36972403e-09 -3.50458717e-10 1.58004135e-09] [ 2.36972403e-09 3.50458717e-10 1.58004135e-09] [-2.36972403e-09 3.50458717e-10 -1.58004135e-09] [ 6.55469416e-11 2.56455239e-09 -1.66747367e-09] [-6.55469416e-11 2.56455239e-09 1.66747367e-09] [-6.55469416e-11 -2.56455239e-09 1.66747367e-09] [ 6.55469416e-11 -2.56455239e-09 -1.66747367e-09] [-2.27587827e-09 -1.07758158e-08 6.91740010e-09] [ 2.27587827e-09 -1.07758158e-08 -6.91740010e-09] [ 2.27587827e-09 1.07758158e-08 -6.91740010e-09] [-2.27587827e-09 1.07758158e-08 6.91740010e-09] [ 3.65784017e-09 3.74277379e-09 -1.05115700e-08] [-3.65784017e-09 3.74277379e-09 1.05115700e-08] [-3.65784017e-09 -3.74277379e-09 1.05115700e-08] [ 3.65784017e-09 -3.74277379e-09 -1.05115700e-08] [ 8.22832061e-26 -3.00174394e-09 -4.86490294e-26] [-8.22599680e-26 3.00174394e-09 4.90057914e-26]] stress = [-1.56868145e-09 9.41900988e-10 -2.20940011e-11 -1.20912344e-25 4.02820314e-10 -2.86264876e-25] energy per atom = -59.786568950292406 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0