element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB6C2D2_oI88_72_j_2j2k_fj_2j Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6131', '1.0381875', '0.81640678', '0.19388716', '0.45137624', '0.22350843', '0.59177723', '0.065862529', '0.16682205', '0.27307975', '0.58039476', '0.16725305', '0.44299451', '0.35179276', '0.34416719', '0.14453017', '0.36676159', '0.44247675', '0.16613623', '0.24391308', '0.43722858', '0.32397426'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.45137624 0.22350843 0. ] [0.59177723 0.06586253 0. ] [0.16682205 0.27307975 0. ] [0.86676159 0.94247675 0.66613623] [0.74391308 0.93722858 0.82397426] [0.19388716 0. 0.25 ] [0.58039476 0.16725305 0. ] [0.44299451 0.35179276 0. ] [0.34416719 0.14453017 0. ]] spacegroup = 72 cell = [[9.6131, 0, 0], [0, 9.9802, 0], [0, 0, 7.8482]] ========================================= Step Time Energy fmax BFGS: 0 13:28:37 -436.370457 81.8629 BFGS: 1 13:28:37 -486.747424 36.3909 BFGS: 2 13:28:38 -494.060405 52.7858 BFGS: 3 13:28:39 -496.969326 32.3427 BFGS: 4 13:28:41 -498.949308 27.2523 BFGS: 5 13:28:42 -510.254624 11.6999 BFGS: 6 13:28:44 -474.400783 121.2108 BFGS: 7 13:28:45 -476.207353 93.9420 BFGS: 8 13:28:47 -510.225627 17.0047 BFGS: 9 13:28:49 -506.467943 19.9831 BFGS: 10 13:28:50 -514.485691 17.8791 BFGS: 11 13:28:52 -516.309981 9.0528 BFGS: 12 13:28:54 -518.543381 4.6228 BFGS: 13 13:28:56 -519.873996 2.1596 BFGS: 14 13:28:56 -520.805803 3.7171 BFGS: 15 13:28:58 -521.711425 6.0252 BFGS: 16 13:28:59 -522.663535 7.9166 BFGS: 17 13:29:01 -523.651547 9.6054 BFGS: 18 13:29:02 -524.653920 11.2270 BFGS: 19 13:29:03 -525.656699 12.7899 BFGS: 20 13:29:04 -526.651797 14.2641 BFGS: 21 13:29:05 -527.633962 15.6380 BFGS: 22 13:29:06 -528.601961 16.8937 BFGS: 23 13:29:07 -529.558336 18.0224 BFGS: 24 13:29:10 -530.502237 19.0051 BFGS: 25 13:29:11 -531.432198 19.8470 BFGS: 26 13:29:13 -532.350763 20.5491 BFGS: 27 13:29:14 -533.258761 21.1264 BFGS: 28 13:29:14 -534.155819 21.5866 BFGS: 29 13:29:16 -535.042675 21.9640 BFGS: 30 13:29:18 -535.922901 22.2787 BFGS: 31 13:29:18 -536.796157 22.5281 BFGS: 32 13:29:19 -537.662964 22.7347 BFGS: 33 13:29:20 -538.518428 22.9208 BFGS: 34 13:29:22 -539.355555 23.1018 BFGS: 35 13:29:23 -540.161540 23.3161 BFGS: 36 13:29:24 -540.924720 23.5976 BFGS: 37 13:29:24 -541.642076 23.9738 BFGS: 38 13:29:26 -542.341887 24.4603 BFGS: 39 13:29:29 -543.061401 25.0103 BFGS: 40 13:29:30 -543.824660 25.5768 BFGS: 41 13:29:31 -544.632259 26.1357 BFGS: 42 13:29:32 -545.471371 26.7023 BFGS: 43 13:29:34 -546.328713 27.2708 BFGS: 44 13:29:37 -547.253795 27.7235 BFGS: 45 13:29:39 -548.340704 28.1157 BFGS: 46 13:29:41 -549.438247 28.8063 BFGS: 47 13:29:41 -550.505388 28.8663 BFGS: 48 13:29:42 -551.562658 29.2189 BFGS: 49 13:29:42 -552.624507 29.5119 BFGS: 50 13:29:43 -553.729452 29.8926 BFGS: 51 13:29:44 -554.922401 30.1186 BFGS: 52 13:29:45 -556.239439 30.3294 BFGS: 53 13:29:46 -557.718007 30.4481 BFGS: 54 13:29:47 -559.366062 30.4231 BFGS: 55 13:29:47 -561.202982 30.3593 BFGS: 56 13:29:48 -563.244671 30.1335 BFGS: 57 13:29:49 -565.511231 29.8423 BFGS: 58 13:29:50 -568.024987 29.4332 BFGS: 59 13:29:52 -570.806652 28.8610 BFGS: 60 13:29:53 -573.884248 28.1356 BFGS: 61 13:29:53 -577.295196 27.2430 BFGS: 62 13:29:54 -581.095319 26.1760 BFGS: 63 13:29:55 -585.353989 24.8903 BFGS: 64 13:29:56 -590.218858 23.4372 BFGS: 65 13:29:57 -595.851387 21.8408 BFGS: 66 13:30:00 -602.526589 20.0783 BFGS: 67 13:30:02 -610.586461 18.2475 BFGS: 68 13:30:03 -620.554489 16.5009 BFGS: 69 13:30:04 -631.705756 14.9680 BFGS: 70 13:30:06 -642.111669 13.9105 BFGS: 71 13:30:07 -651.947989 13.1988 BFGS: 72 13:30:08 -661.016501 14.0067 BFGS: 73 13:30:09 -669.043904 14.1758 BFGS: 74 13:30:11 -675.532734 14.0234 BFGS: 75 13:30:12 -681.239832 14.3863 BFGS: 76 13:30:14 -688.077959 14.6533 BFGS: 77 13:30:16 -698.277773 14.7349 BFGS: 78 13:30:18 -711.348677 14.5831 BFGS: 79 13:30:19 -721.328751 22.4955 BFGS: 80 13:30:21 -730.302416 29.5796 BFGS: 81 13:30:22 -738.594850 34.7322 BFGS: 82 13:30:24 -746.193334 37.9533 BFGS: 83 13:30:25 -752.987710 39.6917 BFGS: 84 13:30:26 -759.498499 40.7932 BFGS: 85 13:30:27 -766.062193 41.8525 BFGS: 86 13:30:28 -774.311562 42.3625 BFGS: 87 13:30:29 -785.444675 42.6554 BFGS: 88 13:30:30 -799.023652 39.8823 BFGS: 89 13:30:31 -812.260784 33.5541 BFGS: 90 13:30:32 -820.573776 32.5663 BFGS: 91 13:30:34 -826.764957 27.1434 BFGS: 92 13:30:34 -831.067213 25.4451 BFGS: 93 13:30:36 -834.671231 24.7563 BFGS: 94 13:30:37 -838.104217 24.3172 BFGS: 95 13:30:38 -841.192228 24.0945 BFGS: 96 13:30:39 -844.099653 23.9049 BFGS: 97 13:30:39 -846.908700 23.7109 BFGS: 98 13:30:41 -849.685626 23.5191 BFGS: 99 13:30:43 -852.465626 23.3060 BFGS: 100 13:30:44 -855.247140 23.0484 BFGS: 101 13:30:45 -858.010437 22.7462 BFGS: 102 13:30:47 -860.736116 22.3920 BFGS: 103 13:30:47 -863.435918 21.9936 BFGS: 104 13:30:48 -866.125515 21.5594 BFGS: 105 13:30:49 -868.887374 21.1036 BFGS: 106 13:30:52 -871.844232 20.5700 BFGS: 107 13:30:53 -875.123547 19.7711 BFGS: 108 13:30:55 -878.416145 18.6335 BFGS: 109 13:30:56 -881.797023 16.3691 BFGS: 110 13:30:58 -884.845392 15.4471 BFGS: 111 13:30:59 -887.560161 16.6821 BFGS: 112 13:31:00 -889.948518 17.7601 BFGS: 113 13:31:01 -892.049363 18.5527 BFGS: 114 13:31:02 -893.937833 19.0207 BFGS: 115 13:31:03 -895.742065 19.2398 BFGS: 116 13:31:03 -897.502786 19.2815 BFGS: 117 13:31:04 -899.224520 19.2170 BFGS: 118 13:31:04 -900.908807 19.1045 BFGS: 119 13:31:05 -902.552369 19.0043 BFGS: 120 13:31:06 -904.169102 18.9487 BFGS: 121 13:31:08 -905.768202 18.9343 BFGS: 122 13:31:10 -907.368604 18.9715 BFGS: 123 13:31:10 -908.983750 19.6291 BFGS: 124 13:31:11 -910.603576 21.4017 BFGS: 125 13:31:13 -912.222025 23.2282 BFGS: 126 13:31:14 -913.844262 25.0568 BFGS: 127 13:31:16 -915.492420 26.9469 BFGS: 128 13:31:17 -917.298631 29.3395 BFGS: 129 13:31:18 -918.811846 30.7812 BFGS: 130 13:31:20 -920.394308 32.2924 BFGS: 131 13:31:22 -921.965494 33.6821 BFGS: 132 13:31:22 -923.526133 34.9551 BFGS: 133 13:31:23 -925.081250 36.1977 BFGS: 134 13:31:25 -926.627882 37.3041 BFGS: 135 13:31:27 -928.168283 38.3873 BFGS: 136 13:31:28 -929.686604 39.1881 BFGS: 137 13:31:31 -931.186695 40.0717 BFGS: 138 13:31:32 -932.637886 40.2672 BFGS: 139 13:31:34 -934.065322 41.0065 BFGS: 140 13:31:37 -935.415396 40.6235 BFGS: 141 13:31:39 -936.731591 40.7755 BFGS: 142 13:31:39 -937.971108 40.1454 BFGS: 143 13:31:41 -939.164650 39.7162 BFGS: 144 13:31:42 -940.303220 38.8798 BFGS: 145 13:31:43 -941.399125 38.1370 BFGS: 146 13:31:44 -942.450141 37.1741 BFGS: 147 13:31:46 -943.473686 36.3280 BFGS: 148 13:31:47 -944.466771 35.3304 BFGS: 149 13:31:49 -945.440935 34.4626 BFGS: 150 13:31:50 -946.392738 33.4740 BFGS: 151 13:31:51 -947.331784 32.6310 BFGS: 152 13:31:52 -948.250557 31.6591 BFGS: 153 13:31:53 -949.161625 30.8679 BFGS: 154 13:31:53 -950.056929 29.9306 BFGS: 155 13:31:54 -950.946463 29.1833 BFGS: 156 13:31:55 -951.821625 28.2892 BFGS: 157 13:31:56 -952.692200 27.5718 BFGS: 158 13:31:57 -953.550195 26.7348 BFGS: 159 13:31:57 -954.403673 26.0363 BFGS: 160 13:31:59 -955.246712 25.2695 BFGS: 161 13:32:00 -956.085988 24.5826 BFGS: 162 13:32:02 -956.916193 23.8636 BFGS: 163 13:32:03 -957.740848 23.2015 BFGS: 164 13:32:06 -958.558032 22.5223 BFGS: 165 13:32:07 -959.367162 21.8868 BFGS: 166 13:32:09 -960.171666 21.2500 BFGS: 167 13:32:10 -960.971348 20.6403 BFGS: 168 13:32:11 -961.766474 20.0339 BFGS: 169 13:32:12 -962.556213 19.4505 BFGS: 170 13:32:13 -963.340862 18.8712 BFGS: 171 13:32:14 -964.120903 18.3038 BFGS: 172 13:32:15 -964.897037 18.0942 BFGS: 173 13:32:16 -965.667985 18.0658 BFGS: 174 13:32:17 -966.436808 18.0294 BFGS: 175 13:32:18 -967.199317 18.0131 BFGS: 176 13:32:18 -967.960572 17.9842 BFGS: 177 13:32:20 -968.716425 17.9722 BFGS: 178 13:32:22 -969.470995 17.9496 BFGS: 179 13:32:24 -970.221231 17.9407 BFGS: 180 13:32:25 -970.969085 17.9239 BFGS: 181 13:32:26 -971.713756 17.9174 BFGS: 182 13:32:27 -972.456902 17.9059 BFGS: 183 13:32:29 -973.197703 17.8999 BFGS: 184 13:32:30 -973.937454 17.8907 BFGS: 185 13:32:32 -974.675374 17.8853 BFGS: 186 13:32:34 -975.412595 17.8773 BFGS: 187 13:32:34 -976.148625 17.8714 BFGS: 188 13:32:35 -976.884424 17.8643 BFGS: 189 13:32:36 -977.619664 17.8565 BFGS: 190 13:32:37 -978.355060 17.8463 BFGS: 191 13:32:37 -979.090429 17.8355 BFGS: 192 13:32:38 -979.826169 17.8222 BFGS: 193 13:32:39 -980.562159 17.8072 BFGS: 194 13:32:41 -981.298521 17.7893 BFGS: 195 13:32:41 -982.035177 17.7688 BFGS: 196 13:32:43 -982.773528 17.7438 BFGS: 197 13:32:44 -983.511716 17.7190 BFGS: 198 13:32:46 -984.251359 17.6867 BFGS: 199 13:32:47 -984.991247 17.6572 BFGS: 200 13:32:49 -985.734561 17.6142 BFGS: 201 13:32:50 -986.477884 17.5840 BFGS: 202 13:32:52 -987.232764 17.5024 BFGS: 203 13:32:53 -987.990162 17.3992 BFGS: 204 13:32:55 -988.746604 17.3396 BFGS: 205 13:32:56 -989.510226 17.2793 BFGS: 206 13:32:57 -990.285605 17.2150 BFGS: 207 13:32:59 -991.074090 17.1410 BFGS: 208 13:33:00 -991.879286 17.0582 BFGS: 209 13:33:01 -992.706230 16.9653 BFGS: 210 13:33:01 -993.561587 16.8606 BFGS: 211 13:33:04 -994.454323 16.7411 BFGS: 212 13:33:05 -995.396529 16.6032 BFGS: 213 13:33:06 -996.404474 16.4418 BFGS: 214 13:33:07 -997.499531 16.2503 BFGS: 215 13:33:09 -998.708456 16.0201 BFGS: 216 13:33:11 -1000.062649 15.7417 BFGS: 217 13:33:13 -1001.594429 15.4074 BFGS: 218 13:33:16 -1003.339420 15.0063 BFGS: 219 13:33:17 -1005.330827 14.5338 BFGS: 220 13:33:19 -1007.602066 13.9911 BFGS: 221 13:33:20 -1010.185327 13.3594 BFGS: 222 13:33:21 -1013.148215 12.6436 BFGS: 223 13:33:23 -1016.643128 12.9504 BFGS: 224 13:33:25 -1021.187909 13.4895 BFGS: 225 13:33:27 -1024.024376 13.4829 BFGS: 226 13:33:30 -1025.824478 13.2587 BFGS: 227 13:33:31 -1027.661052 13.1362 BFGS: 228 13:33:32 -1029.497106 13.0138 BFGS: 229 13:33:34 -1031.354054 13.2582 BFGS: 230 13:33:35 -1033.155994 13.1610 BFGS: 231 13:33:36 -1034.949544 13.1752 BFGS: 232 13:33:37 -1036.699072 13.3903 BFGS: 233 13:33:39 -1038.455461 13.6146 BFGS: 234 13:33:40 -1040.195900 13.7942 BFGS: 235 13:33:42 -1041.931367 13.9393 BFGS: 236 13:33:43 -1043.674463 14.0615 BFGS: 237 13:33:44 -1045.437563 14.1591 BFGS: 238 13:33:45 -1047.240491 14.2450 BFGS: 239 13:33:46 -1049.104092 14.3177 BFGS: 240 13:33:49 -1051.032429 14.3695 BFGS: 241 13:33:50 -1053.022748 14.3953 BFGS: 242 13:33:52 -1055.090011 14.3892 BFGS: 243 13:33:54 -1057.210412 14.3554 BFGS: 244 13:33:55 -1059.406338 14.2822 BFGS: 245 13:33:56 -1061.676571 14.1723 BFGS: 246 13:33:58 -1064.038917 14.0173 BFGS: 247 13:33:58 -1066.546260 15.0555 BFGS: 248 13:33:59 -1069.195879 17.8540 BFGS: 249 13:34:00 -1072.043792 21.2696 BFGS: 250 13:34:01 -1075.118162 25.3643 BFGS: 251 13:34:02 -1078.343405 30.0578 BFGS: 252 13:34:03 -1081.779359 35.4129 BFGS: 253 13:34:05 -1085.531252 41.5045 BFGS: 254 13:34:08 -1089.761729 48.5344 BFGS: 255 13:34:09 -1094.553180 56.1665 BFGS: 256 13:34:10 -1100.216615 64.9553 BFGS: 257 13:34:10 -1106.295960 72.3725 BFGS: 258 13:34:11 -1112.741789 82.4401 BFGS: 259 13:34:13 -1117.293718 85.2226 BFGS: 260 13:34:14 -1120.624786 84.8311 BFGS: 261 13:34:14 -1123.440784 82.6356 BFGS: 262 13:34:15 -1126.063607 79.8850 BFGS: 263 13:34:18 -1128.524601 77.2546 BFGS: 264 13:34:20 -1130.589698 74.9480 BFGS: 265 13:34:22 -1132.374428 73.1697 BFGS: 266 13:34:24 -1133.994543 71.5318 BFGS: 267 13:34:26 -1135.486666 70.2456 BFGS: 268 13:34:26 -1136.906273 68.9718 BFGS: 269 13:34:28 -1138.255768 67.9681 BFGS: 270 13:34:29 -1139.571406 66.9121 BFGS: 271 13:34:30 -1140.841777 66.0830 BFGS: 272 13:34:32 -1142.096778 65.1791 BFGS: 273 13:34:34 -1143.319757 64.4549 BFGS: 274 13:34:35 -1144.535568 63.6754 BFGS: 275 13:34:36 -1145.728993 63.0115 BFGS: 276 13:34:38 -1146.917780 62.3338 BFGS: 277 13:34:39 -1148.091797 61.7130 BFGS: 278 13:34:40 -1149.261843 61.1101 BFGS: 279 13:34:42 -1150.422428 60.5283 BFGS: 280 13:34:45 -1151.579594 59.9773 BFGS: 281 13:34:46 -1152.732462 59.4377 BFGS: 282 13:34:47 -1153.881411 58.9258 BFGS: 283 13:34:47 -1155.026779 58.4111 BFGS: 284 13:34:48 -1156.169686 57.9225 BFGS: 285 13:34:49 -1157.310166 57.4341 BFGS: 286 13:34:51 -1158.449041 56.9655 BFGS: 287 13:34:52 -1159.586323 56.4984 BFGS: 288 13:34:54 -1160.722648 56.0457 BFGS: 289 13:34:55 -1161.857989 55.5955 BFGS: 290 13:34:57 -1162.992864 55.1557 BFGS: 291 13:34:59 -1164.127213 54.7188 BFGS: 292 13:35:00 -1165.261465 54.2891 BFGS: 293 13:35:01 -1166.395538 53.8624 BFGS: 294 13:35:02 -1167.529788 53.4407 BFGS: 295 13:35:03 -1168.664277 53.0219 BFGS: 296 13:35:03 -1169.799764 52.6010 BFGS: 297 13:35:05 -1170.934449 52.1917 BFGS: 298 13:35:06 -1172.069944 51.7780 BFGS: 299 13:35:07 -1173.205793 51.3691 BFGS: 300 13:35:08 -1174.342253 50.9585 BFGS: 301 13:35:09 -1175.479169 50.5507 BFGS: 302 13:35:10 -1176.616684 50.1421 BFGS: 303 13:35:11 -1177.754823 49.7348 BFGS: 304 13:35:12 -1178.895753 49.3296 BFGS: 305 13:35:14 -1180.036736 48.9214 BFGS: 306 13:35:15 -1181.178009 48.5148 BFGS: 307 13:35:16 -1182.319689 48.1072 BFGS: 308 13:35:18 -1183.461806 47.6993 BFGS: 309 13:35:19 -1184.604323 47.2907 BFGS: 310 13:35:20 -1185.747553 46.8812 BFGS: 311 13:35:21 -1186.901152 46.4584 BFGS: 312 13:35:24 -1188.053231 46.0438 BFGS: 313 13:35:26 -1189.205160 45.6242 BFGS: 314 13:35:27 -1190.356975 45.2063 BFGS: 315 13:35:29 -1191.509281 44.7857 BFGS: 316 13:35:30 -1192.663854 44.3677 BFGS: 317 13:35:32 -1193.818316 43.9434 BFGS: 318 13:35:34 -1194.972630 43.5197 BFGS: 319 13:35:35 -1196.127064 43.0937 BFGS: 320 13:35:37 -1197.281619 42.6665 BFGS: 321 13:35:39 -1198.436365 42.2375 BFGS: 322 13:35:41 -1199.591498 41.8127 BFGS: 323 13:35:41 -1200.747715 41.3793 BFGS: 324 13:35:42 -1201.903880 40.9482 BFGS: 325 13:35:44 -1203.060228 40.5118 BFGS: 326 13:35:45 -1204.216737 40.0758 BFGS: 327 13:35:46 -1205.373524 39.6368 BFGS: 328 13:35:46 -1206.530569 39.1969 BFGS: 329 13:35:48 -1207.687921 38.7550 BFGS: 330 13:35:48 -1208.845568 38.3119 BFGS: 331 13:35:50 -1210.003529 37.8670 BFGS: 332 13:35:51 -1211.161795 37.4207 BFGS: 333 13:35:53 -1212.320369 36.9730 BFGS: 334 13:35:54 -1213.479335 36.5188 BFGS: 335 13:35:55 -1214.638313 36.0718 BFGS: 336 13:35:56 -1215.797684 35.6190 BFGS: 337 13:35:59 -1216.957332 35.1674 BFGS: 338 13:36:01 -1218.117298 34.7129 BFGS: 339 13:36:02 -1219.277762 34.2624 BFGS: 340 13:36:03 -1220.439565 33.8059 BFGS: 341 13:36:04 -1221.601290 33.3489 BFGS: 342 13:36:05 -1222.767969 32.8907 BFGS: 343 13:36:06 -1223.934111 32.4316 BFGS: 344 13:36:07 -1225.099996 31.9712 BFGS: 345 13:36:09 -1226.265794 31.5102 BFGS: 346 13:36:11 -1227.431544 31.0484 BFGS: 347 13:36:11 -1228.597240 30.5859 BFGS: 348 13:36:12 -1229.762872 30.1228 BFGS: 349 13:36:13 -1230.928583 29.6590 BFGS: 350 13:36:13 -1232.101587 29.1873 BFGS: 351 13:36:14 -1233.274130 28.7164 BFGS: 352 13:36:15 -1234.446305 28.2454 BFGS: 353 13:36:17 -1235.618230 27.7739 BFGS: 354 13:36:18 -1236.789964 27.3019 BFGS: 355 13:36:20 -1237.961763 26.8292 BFGS: 356 13:36:21 -1239.134428 26.4164 BFGS: 357 13:36:22 -1240.306562 26.5313 BFGS: 358 13:36:23 -1241.478715 26.6510 BFGS: 359 13:36:25 -1242.651457 26.7681 BFGS: 360 13:36:26 -1243.824293 26.8977 BFGS: 361 13:36:27 -1244.996913 27.0311 BFGS: 362 13:36:28 -1246.169803 27.1707 BFGS: 363 13:36:30 -1247.344297 27.3163 BFGS: 364 13:36:32 -1248.518218 27.4668 BFGS: 365 13:36:33 -1249.691838 27.6221 BFGS: 366 13:36:34 -1250.865318 27.7819 BFGS: 367 13:36:35 -1252.039214 27.9472 BFGS: 368 13:36:36 -1253.212757 28.1172 BFGS: 369 13:36:38 -1254.386034 28.2912 BFGS: 370 13:36:39 -1255.559110 28.4697 BFGS: 371 13:36:40 -1256.732003 28.6525 BFGS: 372 13:36:41 -1257.904733 28.8396 BFGS: 373 13:36:41 -1259.077313 29.0310 BFGS: 374 13:36:43 -1260.249750 29.2266 BFGS: 375 13:36:44 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1752 14:09:47 -3180.894361 56.3366 BFGS: 1753 14:09:48 -3182.097991 57.3134 BFGS: 1754 14:09:50 -3183.377937 58.2044 BFGS: 1755 14:09:52 -3184.747195 58.9644 BFGS: 1756 14:09:54 -3186.229546 59.5614 BFGS: 1757 14:09:55 -3187.874669 59.9103 BFGS: 1758 14:09:56 -3189.750071 59.9010 BFGS: 1759 14:09:58 -3192.061844 59.1620 BFGS: 1760 14:10:00 -3195.287403 56.9994 BFGS: 1761 14:10:01 -3199.204916 52.0489 BFGS: 1762 14:10:02 -3204.916915 48.5210 BFGS: 1763 14:10:03 -3208.747842 46.4481 BFGS: 1764 14:10:05 -3212.373185 45.7289 BFGS: 1765 14:10:07 -3215.345679 44.6053 BFGS: 1766 14:10:08 -3218.531695 43.8555 BFGS: 1767 14:10:10 -3221.449214 42.7532 BFGS: 1768 14:10:11 -3224.433366 41.7080 BFGS: 1769 14:10:12 -3227.250115 40.4291 BFGS: 1770 14:10:13 -3230.027559 39.1417 BFGS: 1771 14:10:14 -3232.639447 37.9271 BFGS: 1772 14:10:14 -3235.180489 37.7454 BFGS: 1773 14:10:17 -3237.541558 37.5996 BFGS: 1774 14:10:18 -3239.777985 37.4454 BFGS: 1775 14:10:20 -3241.849908 37.2952 BFGS: 1776 14:10:21 -3243.777958 37.1299 BFGS: 1777 14:10:23 -3245.530797 36.9516 BFGS: 1778 14:10:25 -3247.127648 36.7422 BFGS: 1779 14:10:26 -3248.553331 36.4945 BFGS: 1780 14:10:27 -3249.830575 36.1840 BFGS: 1781 14:10:28 -3250.959729 35.7956 BFGS: 1782 14:10:29 -3251.973832 35.2882 BFGS: 1783 14:10:31 -3252.903976 34.6105 BFGS: 1784 14:10:33 -3253.819182 33.6424 BFGS: 1785 14:10:34 -3254.848824 34.6823 BFGS: 1786 14:10:35 -3256.135245 36.0905 BFGS: 1787 14:10:37 -3257.520400 36.4516 BFGS: 1788 14:10:38 -3259.223707 35.5495 BFGS: 1789 14:10:40 -3261.169016 33.3036 BFGS: 1790 14:10:42 -3262.468895 31.0377 BFGS: 1791 14:10:42 -3263.443262 29.4110 BFGS: 1792 14:10:43 -3264.217441 30.4287 BFGS: 1793 14:10:44 -3264.861914 31.3450 BFGS: 1794 14:10:45 -3265.417080 32.0788 BFGS: 1795 14:10:46 -3265.924746 32.8553 BFGS: 1796 14:10:47 -3266.405796 33.5857 BFGS: 1797 14:10:49 -3266.883856 34.4514 BFGS: 1798 14:10:50 -3267.362535 35.3043 BFGS: 1799 14:10:51 -3267.864499 36.3373 BFGS: 1800 14:10:52 -3268.394777 36.9661 BFGS: 1801 14:10:53 -3268.940995 37.2027 BFGS: 1802 14:10:54 -3269.981512 35.1947 BFGS: 1803 14:10:56 -3271.212324 34.8905 BFGS: 1804 14:10:58 -3272.453043 30.7909 BFGS: 1805 14:11:00 -3273.722526 29.6998 BFGS: 1806 14:11:02 -3275.237192 28.6325 BFGS: 1807 14:11:03 -3276.681812 27.8689 BFGS: 1808 14:11:05 -3278.105352 27.1968 BFGS: 1809 14:11:07 -3279.392786 26.3142 BFGS: 1810 14:11:09 -3280.419217 25.0633 BFGS: 1811 14:11:12 -3280.923187 23.2472 BFGS: 1812 14:11:13 -3281.065801 22.8147 BFGS: 1813 14:11:15 -3281.454178 21.7086 BFGS: 1814 14:11:16 -3281.615941 21.4648 BFGS: 1815 14:11:18 -3281.732360 21.0586 BFGS: 1816 14:11:21 -3281.768658 20.8963 BFGS: 1817 14:11:23 -3281.791548 20.5687 BFGS: 1818 14:11:25 -3281.812815 20.2569 BFGS: 1819 14:11:26 -3281.835446 19.8729 BFGS: 1820 14:11:27 -3281.853231 19.6116 BFGS: 1821 14:11:28 -3281.867777 19.4577 BFGS: 1822 14:11:31 -3281.884690 19.3426 BFGS: 1823 14:11:32 -3281.916797 19.1718 BFGS: 1824 14:11:34 -3281.988772 18.8374 BFGS: 1825 14:11:35 -3282.140233 18.2603 BFGS: 1826 14:11:36 -3282.401812 17.6275 BFGS: 1827 14:11:37 -3282.723399 17.3653 BFGS: 1828 14:11:39 -3282.977954 17.3184 BFGS: 1829 14:11:41 -3283.113287 17.1127 BFGS: 1830 14:11:42 -3283.190016 16.9291 BFGS: 1831 14:11:42 -3283.246782 16.9955 BFGS: 1832 14:11:44 -3283.270574 17.2105 BFGS: 1833 14:11:45 -3283.275585 17.2829 BFGS: 1834 14:11:47 -3283.276460 17.2843 BFGS: 1835 14:11:49 -3283.277004 17.2838 BFGS: 1836 14:11:51 -3283.277478 17.2843 BFGS: 1837 14:11:53 -3283.278161 17.2829 BFGS: 1838 14:11:55 -3283.279520 17.2743 BFGS: 1839 14:11:58 -3283.282626 17.2464 BFGS: 1840 14:11:59 -3283.290085 17.1723 BFGS: 1841 14:12:01 -3283.308045 16.9935 BFGS: 1842 14:12:03 -3283.349379 16.5866 BFGS: 1843 14:12:04 -3283.433587 15.8170 BFGS: 1844 14:12:05 -3283.563923 15.1254 BFGS: 1845 14:12:06 -3283.688539 14.7078 BFGS: 1846 14:12:08 -3283.743440 14.0486 BFGS: 1847 14:12:10 -3283.754181 14.3030 BFGS: 1848 14:12:12 -3283.757424 14.4847 BFGS: 1849 14:12:14 -3283.762556 14.7057 BFGS: 1850 14:12:16 -3283.772997 14.9932 BFGS: 1851 14:12:19 -3283.797572 15.4066 BFGS: 1852 14:12:21 -3283.858025 16.0274 BFGS: 1853 14:12:22 -3284.013161 17.0406 BFGS: 1854 14:12:24 -3284.418626 18.7466 BFGS: 1855 14:12:25 -3285.474024 21.7373 BFGS: 1856 14:12:28 -3286.923900 24.0554 BFGS: 1857 14:12:29 -3288.627058 25.6404 BFGS: 1858 14:12:30 -3290.516846 26.7058 BFGS: 1859 14:12:31 -3292.559479 27.4774 BFGS: 1860 14:12:32 -3294.739521 27.9725 BFGS: 1861 14:12:33 -3297.048930 28.2575 BFGS: 1862 14:12:34 -3299.456321 28.3693 BFGS: 1863 14:12:36 -3301.995388 28.2658 BFGS: 1864 14:12:37 -3304.611128 28.1452 BFGS: 1865 14:12:39 -3307.345142 28.4364 BFGS: 1866 14:12:40 -3310.097882 28.5871 BFGS: 1867 14:12:42 -3313.043628 28.8044 BFGS: 1868 14:12:43 -3315.805964 28.7064 BFGS: 1869 14:12:44 -3319.420634 29.4098 BFGS: 1870 14:12:45 -3321.460585 29.1438 BFGS: 1871 14:12:46 -3323.823462 29.2588 BFGS: 1872 14:12:48 -3325.995007 29.1687 BFGS: 1873 14:12:49 -3328.396536 29.1774 BFGS: 1874 14:12:52 -3330.956075 30.0162 BFGS: 1875 14:12:54 -3333.695487 31.8988 BFGS: 1876 14:12:56 -3336.568480 33.6872 BFGS: 1877 14:12:57 -3339.608097 35.3377 BFGS: 1878 14:12:59 -3342.710267 36.6437 BFGS: 1879 14:13:01 -3346.029756 37.9079 BFGS: 1880 14:13:02 -3349.367387 39.8626 BFGS: 1881 14:13:03 -3352.961460 42.2691 BFGS: 1882 14:13:06 -3356.876761 43.6301 BFGS: 1883 14:13:07 -3360.858158 45.0784 BFGS: 1884 14:13:09 -3366.330841 45.2894 BFGS: 1885 14:13:11 -3370.536590 46.0888 BFGS: 1886 14:13:13 -3379.272735 40.8633 BFGS: 1887 14:13:14 -3384.686491 40.9204 BFGS: 1888 14:13:15 -3389.594849 43.6517 BFGS: 1889 14:13:16 -3391.673944 42.8137 BFGS: 1890 14:13:19 -3393.516112 42.3251 BFGS: 1891 14:13:21 -3395.323802 41.7925 BFGS: 1892 14:13:23 -3397.127990 41.2961 BFGS: 1893 14:13:25 -3399.036616 40.7963 BFGS: 1894 14:13:25 -3400.992545 40.2567 BFGS: 1895 14:13:27 -3403.035899 39.7579 BFGS: 1896 14:13:30 -3405.170951 39.1854 BFGS: 1897 14:13:31 -3407.375799 38.6654 BFGS: 1898 14:13:32 -3409.689754 38.0589 BFGS: 1899 14:13:34 -3412.065613 37.5074 BFGS: 1900 14:13:36 -3414.542390 36.8733 BFGS: 1901 14:13:37 -3417.085373 36.2747 BFGS: 1902 14:13:39 -3419.749998 35.5655 BFGS: 1903 14:13:40 -3422.425399 34.9393 BFGS: 1904 14:13:41 -3425.261513 34.1579 BFGS: 1905 14:13:43 -3428.090550 33.4656 BFGS: 1906 14:13:45 -3431.088810 32.5875 BFGS: 1907 14:13:46 -3434.066977 31.8228 BFGS: 1908 14:13:46 -3437.233735 30.8386 BFGS: 1909 14:13:49 -3440.300558 30.0118 BFGS: 1910 14:13:50 -3443.651334 28.9095 BFGS: 1911 14:13:51 -3446.828641 28.1330 BFGS: 1912 14:13:52 -3450.333981 27.2287 BFGS: 1913 14:13:53 -3453.548699 26.3307 BFGS: 1914 14:13:55 -3457.160581 25.2246 BFGS: 1915 14:13:56 -3460.375670 24.1727 BFGS: 1916 14:13:57 -3464.080122 22.7810 BFGS: 1917 14:13:58 -3467.168989 22.5204 BFGS: 1918 14:13:59 -3470.845430 22.4225 BFGS: 1919 14:13:59 -3473.750585 22.1487 BFGS: 1920 14:14:01 -3477.231853 22.0606 BFGS: 1921 14:14:02 -3479.718503 21.7033 BFGS: 1922 14:14:04 -3482.716963 21.5703 BFGS: 1923 14:14:06 -3483.837841 21.3558 BFGS: 1924 14:14:06 -3484.141295 20.6509 BFGS: 1925 14:14:08 -3484.377317 20.3729 BFGS: 1926 14:14:08 -3484.690013 19.5038 BFGS: 1927 14:14:10 -3484.934667 18.7151 BFGS: 1928 14:14:11 -3485.176969 17.8714 BFGS: 1929 14:14:14 -3485.328773 17.6095 BFGS: 1930 14:14:15 -3485.440655 17.9801 BFGS: 1931 14:14:16 -3485.500485 18.4177 BFGS: 1932 14:14:17 -3485.549091 18.6802 BFGS: 1933 14:14:18 -3485.579572 18.7637 BFGS: 1934 14:14:20 -3485.598846 18.6476 BFGS: 1935 14:14:21 -3485.608563 18.5574 BFGS: 1936 14:14:23 -3485.614744 18.4406 BFGS: 1937 14:14:25 -3485.617972 18.4255 BFGS: 1938 14:14:26 -3485.620804 18.3932 BFGS: 1939 14:14:28 -3485.622414 18.4286 BFGS: 1940 14:14:29 -3485.623804 18.4332 BFGS: 1941 14:14:31 -3485.624517 18.4503 BFGS: 1942 14:14:32 -3485.624959 18.4344 BFGS: 1943 14:14:34 -3485.625149 18.4244 BFGS: 1944 14:14:35 -3485.625238 18.4057 BFGS: 1945 14:14:36 -3485.625261 18.4011 BFGS: 1946 14:14:38 -3485.625322 18.3858 BFGS: 1947 14:14:39 -3485.625380 18.3774 BFGS: 1948 14:14:41 -3485.625625 18.3543 BFGS: 1949 14:14:42 -3485.626170 18.3230 BFGS: 1950 14:14:43 -3485.627690 18.2691 BFGS: 1951 14:14:45 -3485.631575 18.1843 BFGS: 1952 14:14:46 -3485.641828 18.0461 BFGS: 1953 14:14:48 -3485.668603 17.8193 BFGS: 1954 14:14:50 -3485.738531 17.6558 BFGS: 1955 14:14:51 -3485.917710 17.3795 BFGS: 1956 14:14:52 -3486.387816 16.8792 BFGS: 1957 14:14:53 -3487.532950 16.0239 BFGS: 1958 14:14:54 -3488.752053 15.7608 BFGS: 1959 14:14:55 -3490.100442 16.5463 BFGS: 1960 14:14:57 -3491.548624 17.0545 BFGS: 1961 14:14:58 -3493.066393 17.3926 BFGS: 1962 14:14:59 -3494.630294 17.6004 BFGS: 1963 14:15:01 -3496.212081 17.7386 BFGS: 1964 14:15:02 -3497.799554 17.8017 BFGS: 1965 14:15:04 -3499.375658 17.8055 BFGS: 1966 14:15:06 -3500.927087 17.7443 BFGS: 1967 14:15:08 -3502.446482 17.6137 BFGS: 1968 14:15:09 -3503.921524 17.4152 BFGS: 1969 14:15:10 -3505.352720 17.1465 BFGS: 1970 14:15:13 -3506.741528 16.8276 BFGS: 1971 14:15:14 -3508.088661 16.4586 BFGS: 1972 14:15:15 -3509.397493 16.0580 BFGS: 1973 14:15:16 -3510.668311 15.6379 BFGS: 1974 14:15:17 -3511.904759 15.2028 BFGS: 1975 14:15:18 -3513.104809 14.7521 BFGS: 1976 14:15:19 -3514.269921 14.2881 BFGS: 1977 14:15:20 -3515.397136 13.8172 BFGS: 1978 14:15:21 -3516.492348 13.3480 BFGS: 1979 14:15:23 -3517.552279 12.8709 BFGS: 1980 14:15:24 -3518.578789 12.3956 BFGS: 1981 14:15:26 -3519.570927 11.9175 BFGS: 1982 14:15:27 -3520.527103 11.4475 BFGS: 1983 14:15:28 -3521.451341 10.9791 BFGS: 1984 14:15:30 -3522.340442 10.5083 BFGS: 1985 14:15:31 -3523.196557 10.0455 BFGS: 1986 14:15:31 -3524.017671 9.5938 BFGS: 1987 14:15:34 -3524.803940 9.1482 BFGS: 1988 14:15:36 -3525.555810 8.7099 BFGS: 1989 14:15:37 -3526.273425 8.2828 BFGS: 1990 14:15:39 -3526.954977 7.8850 BFGS: 1991 14:15:40 -3527.603171 7.6356 BFGS: 1992 14:15:41 -3528.210596 7.7234 BFGS: 1993 14:15:43 -3528.793453 7.8161 BFGS: 1994 14:15:44 -3529.323640 7.9854 BFGS: 1995 14:15:46 -3529.840409 8.0846 BFGS: 1996 14:15:48 -3530.296396 8.3238 BFGS: 1997 14:15:49 -3530.731191 8.4956 BFGS: 1998 14:15:51 -3531.119718 8.7434 BFGS: 1999 14:15:53 -3531.474162 8.9806 BFGS: 2000 14:15:56 -3531.789301 9.2543 BFGS: 2001 14:15:57 -3532.066294 9.5259 BFGS: 2002 14:15:58 -3532.306651 9.8302 BFGS: 2003 14:16:00 -3532.508593 10.1337 BFGS: 2004 14:16:00 -3532.674027 10.4597 BFGS: 2005 14:16:01 -3532.803038 10.7721 BFGS: 2006 14:16:03 -3532.897932 11.1042 BFGS: 2007 14:16:05 -3532.962071 11.4102 BFGS: 2008 14:16:07 -3533.000084 11.6797 BFGS: 2009 14:16:08 -3533.019114 11.7659 BFGS: 2010 14:16:10 -3533.038230 11.8659 BFGS: 2011 14:16:11 -3533.051252 11.7755 BFGS: 2012 14:16:14 -3533.064531 11.6989 BFGS: 2013 14:16:15 -3533.071176 11.5421 BFGS: 2014 14:16:16 -3533.074987 11.5048 BFGS: 2015 14:16:18 -3533.077041 11.4932 BFGS: 2016 14:16:20 -3533.078318 11.5178 BFGS: 2017 14:16:22 -3533.079048 11.5568 BFGS: 2018 14:16:24 -3533.079564 11.6021 BFGS: 2019 14:16:25 -3533.079790 11.6269 BFGS: 2020 14:16:27 -3533.079919 11.6448 BFGS: 2021 14:16:28 -3533.079965 11.6501 BFGS: 2022 14:16:30 -3533.079999 11.6520 BFGS: 2023 14:16:31 -3533.080005 11.6519 BFGS: 2024 14:16:32 -3533.080008 11.6505 BFGS: 2025 14:16:34 -3533.080009 11.6503 BFGS: 2026 14:16:36 -3533.080009 11.6505 BFGS: 2027 14:16:37 -3533.080009 11.6508 BFGS: 2028 14:16:39 -3533.080009 11.6510 BFGS: 2029 14:16:41 -3533.080009 11.6511 BFGS: 2030 14:16:43 -3533.080009 11.6511 BFGS: 2031 14:16:45 -3533.080009 11.6511 BFGS: 2032 14:16:47 -3533.080009 11.6510 BFGS: 2033 14:16:48 -3533.080009 11.6509 BFGS: 2034 14:16:50 -3533.080009 11.6508 BFGS: 2035 14:16:52 -3533.080009 11.6505 BFGS: 2036 14:16:53 -3533.080010 11.6501 BFGS: 2037 14:16:55 -3533.080012 11.6495 BFGS: 2038 14:16:57 -3533.080015 11.6484 BFGS: 2039 14:16:58 -3533.080025 11.6467 BFGS: 2040 14:16:59 -3533.080052 11.6438 BFGS: 2041 14:17:00 -3533.080121 11.6392 BFGS: 2042 14:17:01 -3533.080302 11.6318 BFGS: 2043 14:17:03 -3533.080776 11.6197 BFGS: 2044 14:17:05 -3533.082018 11.5998 BFGS: 2045 14:17:06 -3533.085267 11.5671 BFGS: 2046 14:17:07 -3533.093760 11.5130 BFGS: 2047 14:17:09 -3533.115907 11.4224 BFGS: 2048 14:17:10 -3533.173355 11.2740 BFGS: 2049 14:17:11 -3533.319642 11.0108 BFGS: 2050 14:17:13 -3533.671524 10.5693 BFGS: 2051 14:17:14 -3534.449711 9.7355 BFGS: 2052 14:17:15 -3535.738285 8.0503 BFGS: 2053 14:17:17 -3536.550274 6.5966 BFGS: 2054 14:17:18 -3537.115655 4.5823 BFGS: 2055 14:17:19 -3537.439667 1.9576 BFGS: 2056 14:17:21 -3537.495506 1.4436 BFGS: 2057 14:17:22 -3537.496942 1.4695 BFGS: 2058 14:17:24 -3537.497671 1.4952 BFGS: 2059 14:17:25 -3537.497947 1.5072 BFGS: 2060 14:17:27 -3537.498178 1.5263 BFGS: 2061 14:17:30 -3537.498279 1.5314 BFGS: 2062 14:17:31 -3537.499015 1.5565 BFGS: 2063 14:17:35 -3537.500431 1.5854 BFGS: 2064 14:17:37 -3537.504600 1.6366 BFGS: 2065 14:17:39 -3537.514941 1.7093 BFGS: 2066 14:17:40 -3537.541945 1.8107 BFGS: 2067 14:17:42 -3537.608304 2.4315 BFGS: 2068 14:17:44 -3537.755796 3.1599 BFGS: 2069 14:17:46 -3537.887626 3.2367 BFGS: 2070 14:17:47 -3538.008259 3.0040 BFGS: 2071 14:17:49 -3538.115981 2.5775 BFGS: 2072 14:17:50 -3538.208565 2.0301 BFGS: 2073 14:17:51 -3538.280983 1.3876 BFGS: 2074 14:17:52 -3538.327561 0.6745 BFGS: 2075 14:17:54 -3538.341402 0.0282 BFGS: 2076 14:17:56 -3538.341541 0.0096 BFGS: 2077 14:17:58 -3538.341565 0.0038 BFGS: 2078 14:17:59 -3538.341566 0.0015 BFGS: 2079 14:18:02 -3538.341566 0.0002 BFGS: 2080 14:18:05 -3538.341566 0.0000 BFGS: 2081 14:18:07 -3538.341566 0.0000 BFGS: 2082 14:18:08 -3538.341566 0.0000 BFGS: 2083 14:18:09 -3538.341566 0.0000 BFGS: 2084 14:18:10 -3538.341566 0.0000 BFGS: 2085 14:18:12 -3538.341566 0.0000 BFGS: 2086 14:18:13 -3538.341566 0.0000 BFGS: 2087 14:18:14 -3538.341566 0.0000 Minimization converged after 2087 steps. Maximum force component: 1.2729794222069358e-08 eV/Angstrom Maximum stress component: 1.6282140063066466e-09 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', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.93199596e-01 3.17444385e-01 2.41695902e-29] [6.06800404e-01 6.82555615e-01 1.40580393e-30] [1.06800404e-01 8.17444385e-01 7.07704907e-30] [8.93199596e-01 1.82555615e-01 0.00000000e+00] [8.93199596e-01 8.17444385e-01 5.00000000e-01] [1.06800404e-01 1.82555615e-01 5.00000000e-01] [6.06800404e-01 3.17444385e-01 5.00000000e-01] [3.93199596e-01 6.82555615e-01 5.00000000e-01] [4.59501165e-01 1.84659851e-02 6.94654894e-30] [5.40498835e-01 9.81534015e-01 0.00000000e+00] [4.04988348e-02 5.18465985e-01 1.84061050e-30] [9.59501165e-01 4.81534015e-01 0.00000000e+00] [9.59501165e-01 5.18465985e-01 5.00000000e-01] [4.04988348e-02 4.81534015e-01 5.00000000e-01] [5.40498835e-01 1.84659851e-02 5.00000000e-01] [4.59501165e-01 9.81534015e-01 5.00000000e-01] [9.11389284e-01 3.84155363e-01 6.92805796e-35] [8.86107163e-02 6.15844637e-01 0.00000000e+00] [5.88610716e-01 8.84155363e-01 2.96425579e-35] [4.11389284e-01 1.15844637e-01 0.00000000e+00] [4.11389284e-01 8.84155363e-01 5.00000000e-01] [5.88610716e-01 1.15844637e-01 5.00000000e-01] [8.86107163e-02 3.84155363e-01 5.00000000e-01] [9.11389284e-01 6.15844637e-01 5.00000000e-01] [7.66619837e-01 1.12384059e-01 8.76652648e-01] [2.33380163e-01 8.87615941e-01 8.76652648e-01] [7.33380163e-01 6.12384059e-01 1.23347352e-01] [2.66619837e-01 3.87615941e-01 1.23347352e-01] [2.66619837e-01 6.12384059e-01 3.76652648e-01] [7.33380163e-01 3.87615941e-01 3.76652648e-01] [2.33380163e-01 1.12384059e-01 6.23347352e-01] [7.66619837e-01 8.87615941e-01 6.23347352e-01] [2.33380163e-01 8.87615941e-01 1.23347352e-01] [7.66619837e-01 1.12384059e-01 1.23347352e-01] [2.66619837e-01 3.87615941e-01 8.76652648e-01] [7.33380163e-01 6.12384059e-01 8.76652648e-01] [7.33380163e-01 3.87615941e-01 6.23347352e-01] [2.66619837e-01 6.12384059e-01 6.23347352e-01] [7.66619837e-01 8.87615941e-01 3.76652648e-01] [2.33380163e-01 1.12384059e-01 3.76652648e-01] [8.05153596e-01 9.99481407e-01 8.74787052e-01] [1.94846404e-01 5.18592557e-04 8.74787052e-01] [6.94846404e-01 4.99481407e-01 1.25212948e-01] [3.05153596e-01 5.00518593e-01 1.25212948e-01] [3.05153596e-01 4.99481407e-01 3.74787052e-01] [6.94846404e-01 5.00518593e-01 3.74787052e-01] [1.94846404e-01 9.99481407e-01 6.25212948e-01] [8.05153596e-01 5.18592557e-04 6.25212948e-01] [1.94846404e-01 5.18592557e-04 1.25212948e-01] [8.05153596e-01 9.99481407e-01 1.25212948e-01] [3.05153596e-01 5.00518593e-01 8.74787052e-01] [6.94846404e-01 4.99481407e-01 8.74787052e-01] [6.94846404e-01 5.00518593e-01 6.25212948e-01] [3.05153596e-01 4.99481407e-01 6.25212948e-01] [8.05153596e-01 5.18592557e-04 3.74787052e-01] [1.94846404e-01 9.99481407e-01 3.74787052e-01] [3.36307078e-01 8.89940502e-17 2.50000000e-01] [6.63692922e-01 8.89940502e-17 2.50000000e-01] [1.63692922e-01 5.00000000e-01 7.50000000e-01] [8.36307078e-01 5.00000000e-01 7.50000000e-01] [6.63692922e-01 8.89940502e-17 7.50000000e-01] [3.36307078e-01 8.89940502e-17 7.50000000e-01] [8.36307078e-01 5.00000000e-01 2.50000000e-01] [1.63692922e-01 5.00000000e-01 2.50000000e-01] [2.20537631e-01 1.99844957e-01 0.00000000e+00] [7.79462369e-01 8.00155043e-01 9.10116022e-35] [2.79462369e-01 6.99844957e-01 4.25956345e-35] [7.20537631e-01 3.00155043e-01 0.00000000e+00] [7.20537631e-01 6.99844957e-01 5.00000000e-01] [2.79462369e-01 3.00155043e-01 5.00000000e-01] [7.79462369e-01 1.99844957e-01 5.00000000e-01] [2.20537631e-01 8.00155043e-01 5.00000000e-01] [4.32466515e-01 5.75495670e-01 0.00000000e+00] [5.67533485e-01 4.24504330e-01 3.32075506e-36] [6.75334852e-02 7.54956696e-02 2.36935163e-36] [9.32466515e-01 9.24504330e-01 1.35741051e-35] [9.32466515e-01 7.54956696e-02 5.00000000e-01] [6.75334852e-02 9.24504330e-01 5.00000000e-01] [5.67533485e-01 5.75495670e-01 5.00000000e-01] [4.32466515e-01 4.24504330e-01 5.00000000e-01] [4.52167620e-01 8.30744465e-01 0.00000000e+00] [5.47832380e-01 1.69255535e-01 5.21295089e-35] [4.78323805e-02 3.30744465e-01 7.09246112e-36] [9.52167620e-01 6.69255535e-01 0.00000000e+00] [9.52167620e-01 3.30744465e-01 5.00000000e-01] [4.78323805e-02 6.69255535e-01 5.00000000e-01] [5.47832380e-01 8.30744465e-01 5.00000000e-01] [4.52167620e-01 1.69255535e-01 5.00000000e-01]] cellpar = Cell([[7.156153482413311, 2.948677779319578e-37, 0.0], [-7.362621893454824e-36, 4.863362666166456, 0.0], [0.0, 0.0, 2.485695729239848]]) forces = [[-2.45495804e-09 -3.37059909e-09 0.00000000e+00] [ 2.45495804e-09 3.37059909e-09 0.00000000e+00] [ 2.45495804e-09 -3.37059909e-09 0.00000000e+00] [-2.45495804e-09 3.37059909e-09 0.00000000e+00] [-2.45495804e-09 -3.37059909e-09 0.00000000e+00] [ 2.45495804e-09 3.37059909e-09 0.00000000e+00] [ 2.45495804e-09 -3.37059909e-09 0.00000000e+00] [-2.45495804e-09 3.37059909e-09 0.00000000e+00] [-5.63392485e-09 -1.63432887e-09 0.00000000e+00] [ 5.63392485e-09 1.63432887e-09 0.00000000e+00] [ 5.63392485e-09 -1.63432887e-09 0.00000000e+00] [-5.63392485e-09 1.63432887e-09 0.00000000e+00] [-5.63392485e-09 -1.63432887e-09 0.00000000e+00] [ 5.63392485e-09 1.63432887e-09 0.00000000e+00] [ 5.63392485e-09 -1.63432887e-09 0.00000000e+00] [-5.63392485e-09 1.63432887e-09 0.00000000e+00] [-1.25080402e-09 1.96830577e-09 0.00000000e+00] [ 1.25080402e-09 -1.96830577e-09 0.00000000e+00] [ 1.25080402e-09 1.96830577e-09 0.00000000e+00] [-1.25080402e-09 -1.96830577e-09 0.00000000e+00] [-1.25080402e-09 1.96830577e-09 0.00000000e+00] [ 1.25080402e-09 -1.96830577e-09 0.00000000e+00] [ 1.25080402e-09 1.96830577e-09 0.00000000e+00] [-1.25080402e-09 -1.96830577e-09 0.00000000e+00] [ 4.07303220e-10 7.51985806e-10 -6.76235689e-09] [-4.07303220e-10 -7.51985806e-10 -6.76235689e-09] [-4.07303220e-10 7.51985806e-10 6.76235689e-09] [ 4.07303220e-10 -7.51985806e-10 6.76235689e-09] [ 4.07303220e-10 7.51985806e-10 -6.76235689e-09] [-4.07303220e-10 -7.51985806e-10 -6.76235689e-09] [-4.07303220e-10 7.51985806e-10 6.76235689e-09] [ 4.07303220e-10 -7.51985806e-10 6.76235689e-09] [-4.07303220e-10 -7.51985806e-10 6.76235689e-09] [ 4.07303220e-10 7.51985806e-10 6.76235689e-09] [ 4.07303220e-10 -7.51985806e-10 -6.76235689e-09] [-4.07303220e-10 7.51985806e-10 -6.76235689e-09] [-4.07303220e-10 -7.51985806e-10 6.76235689e-09] [ 4.07303220e-10 7.51985806e-10 6.76235689e-09] [ 4.07303220e-10 -7.51985806e-10 -6.76235689e-09] [-4.07303220e-10 7.51985806e-10 -6.76235689e-09] [-2.02149901e-09 -8.84547550e-10 7.19319800e-09] [ 2.02149901e-09 8.84547550e-10 7.19319800e-09] [ 2.02149901e-09 -8.84547550e-10 -7.19319800e-09] [-2.02149901e-09 8.84547550e-10 -7.19319800e-09] [-2.02149901e-09 -8.84547550e-10 7.19319800e-09] [ 2.02149901e-09 8.84547550e-10 7.19319800e-09] [ 2.02149901e-09 -8.84547550e-10 -7.19319800e-09] [-2.02149901e-09 8.84547550e-10 -7.19319800e-09] [ 2.02149901e-09 8.84547550e-10 -7.19319800e-09] [-2.02149901e-09 -8.84547550e-10 -7.19319800e-09] [-2.02149901e-09 8.84547550e-10 7.19319800e-09] [ 2.02149901e-09 -8.84547550e-10 7.19319800e-09] [ 2.02149901e-09 8.84547550e-10 -7.19319800e-09] [-2.02149901e-09 -8.84547550e-10 -7.19319800e-09] [-2.02149901e-09 8.84547550e-10 7.19319800e-09] [ 2.02149901e-09 -8.84547550e-10 7.19319800e-09] [-5.87831714e-10 -3.83651668e-30 3.01189353e-27] [ 5.87831714e-10 -3.06921334e-29 0.00000000e+00] [ 5.87831714e-10 2.42214804e-47 0.00000000e+00] [-5.87831714e-10 -2.42214804e-47 5.01982255e-27] [ 5.87831714e-10 -3.06921334e-29 -3.01189353e-27] [-5.87831714e-10 -2.42214804e-47 0.00000000e+00] [-5.87831714e-10 -2.42214804e-47 0.00000000e+00] [ 5.87831714e-10 2.42214804e-47 -5.01982255e-27] [-2.38906124e-09 -1.80465318e-09 0.00000000e+00] [ 2.38906124e-09 1.80465318e-09 0.00000000e+00] [ 2.38906124e-09 -1.80465318e-09 0.00000000e+00] [-2.38906124e-09 1.80465318e-09 0.00000000e+00] [-2.38906124e-09 -1.80465318e-09 0.00000000e+00] [ 2.38906124e-09 1.80465318e-09 0.00000000e+00] [ 2.38906124e-09 -1.80465318e-09 0.00000000e+00] [-2.38906124e-09 1.80465318e-09 0.00000000e+00] [-4.82677135e-09 1.27297942e-08 0.00000000e+00] [ 4.82677135e-09 -1.27297942e-08 0.00000000e+00] [ 4.82677135e-09 1.27297942e-08 0.00000000e+00] [-4.82677135e-09 -1.27297942e-08 0.00000000e+00] [-4.82677135e-09 1.27297942e-08 0.00000000e+00] [ 4.82677135e-09 -1.27297942e-08 0.00000000e+00] [ 4.82677135e-09 1.27297942e-08 0.00000000e+00] [-4.82677135e-09 -1.27297942e-08 0.00000000e+00] [ 7.17878981e-09 5.89421739e-09 0.00000000e+00] [-7.17878981e-09 -5.89421739e-09 0.00000000e+00] [-7.17878981e-09 5.89421739e-09 0.00000000e+00] [ 7.17878981e-09 -5.89421739e-09 0.00000000e+00] [ 7.17878981e-09 5.89421739e-09 0.00000000e+00] [-7.17878981e-09 -5.89421739e-09 0.00000000e+00] [-7.17878981e-09 5.89421739e-09 0.00000000e+00] [ 7.17878981e-09 -5.89421739e-09 0.00000000e+00]] stress = [-5.75360232e-10 4.47210745e-10 -1.62821401e-09 0.00000000e+00 0.00000000e+00 1.45065488e-30] energy per atom = -40.20842689033391 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0