element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A4B9CD4_mP72_14_4e_9e_e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6394', '1.8218073', '2.2157676', '108.1631', '0.79317331', '0.20853604', '0.47503088', '0.20714692', '0.99928478', '0.85382042', '0.75431831', '0.96486028', '0.7588016', '0.076943116', '0.17491227', '0.52265402', '0.35605869', '0.070859083', '0.86332201', '0.78903225', '0.88258716', '0.71003281', '0.73557778', '0.93025425', '0.83876265', '0.58439689', '0.015951703', '0.71028062', '0.24519604', '0.91122881', '0.81237345', '0.19146939', '0.97431945', '0.93661898', '0.99687717', '0.0865515', '0.70658485', '0.92480525', '0.13831092', '0.82341719', '0.46404074', '0.18781153', '0.50384983', '0.96824601', '0.056814641', '0.78290671', '0.15482009', '0.11217287', '0.6128626', '0.20761779', '0.2184025', '0.46323343', '0.71024745', '0.2738228', '0.38782726', '0.66187879', '0.16414684', '0.53695127'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.84311155 0.20853604 0.31814243] [0.49950608 0.99928478 0.3533265 ] [0.23671511 0.96486028 0.99551671] [0.03163508 0.17491227 0.5542891 ] [0.62941467 0.07085908 0.49273668] [0.36896663 0.88258716 0.07899944] [0.05805248 0.93025425 0.89681513] [0.16383565 0.0159517 0.87411627] [0.62044914 0.91122881 0.43282259] [0.31823143 0.97431945 0.25485041] [0.58370747 0.0865515 0.29029232] [0.27797087 0.13831092 0.10138806] [0.45634108 0.18781153 0.96019091] [0.40243259 0.05681464 0.1853393 ] [0.92909489 0.11217287 0.54195749] [0.28115093 0.2184025 0.74438436] [0.93459293 0.2738228 0.32242019] [0.58797625 0.16414684 0.12492752]] spacegroup = 14 cell = [[12.0004, 0, 0], [0, 10.2739, 0], [-12.820068951363, 0, 5.5795134772046]] ========================================= Step Time Energy fmax BFGS: 0 18:44:25 -321.173906 154.7566 BFGS: 1 18:44:25 -386.494120 52.0998 BFGS: 2 18:44:27 -399.417347 59.6942 BFGS: 3 18:44:29 -407.627443 44.6809 BFGS: 4 18:44:30 -409.286438 58.6692 BFGS: 5 18:44:31 -414.688490 35.3883 BFGS: 6 18:44:32 -422.165533 26.3533 BFGS: 7 18:44:33 -428.861110 17.5152 BFGS: 8 18:44:33 -434.683310 12.1968 BFGS: 9 18:44:36 -437.018407 14.8916 BFGS: 10 18:44:38 -439.197575 11.7835 BFGS: 11 18:44:42 -439.823318 20.9089 BFGS: 12 18:44:46 -441.465870 15.1190 BFGS: 13 18:44:48 -444.818101 12.2398 BFGS: 14 18:44:52 -447.850366 15.6817 BFGS: 15 18:44:56 -450.908040 23.8325 BFGS: 16 18:45:01 -453.953924 30.9398 BFGS: 17 18:45:07 -456.725463 36.7140 BFGS: 18 18:45:12 -458.694886 33.7095 BFGS: 19 18:45:16 -462.598838 26.8130 BFGS: 20 18:45:20 -467.222139 27.6404 BFGS: 21 18:45:22 -472.086223 30.6295 BFGS: 22 18:45:27 -476.627838 33.4716 BFGS: 23 18:45:34 -481.509340 35.0995 BFGS: 24 18:45:38 -485.323304 40.8744 BFGS: 25 18:45:42 -488.440510 39.3471 BFGS: 26 18:45:49 -494.506087 30.6057 BFGS: 27 18:45:51 -500.082963 24.4111 BFGS: 28 18:45:54 -506.171224 18.9823 BFGS: 29 18:45:56 -513.062015 21.4771 BFGS: 30 18:45:59 -519.262467 24.4303 BFGS: 31 18:46:00 -525.700154 29.7400 BFGS: 32 18:46:02 -532.251902 34.8984 BFGS: 33 18:46:05 -538.751282 39.6618 BFGS: 34 18:46:08 -544.963384 41.7318 BFGS: 35 18:46:09 -550.201985 39.2402 BFGS: 36 18:46:10 -555.278169 38.1458 BFGS: 37 18:46:12 -559.190788 34.9185 BFGS: 38 18:46:14 -563.186127 38.0845 BFGS: 39 18:46:16 -566.760536 36.3547 BFGS: 40 18:46:19 -570.413663 37.2237 BFGS: 41 18:46:20 -574.020009 39.0239 BFGS: 42 18:46:23 -581.662260 28.8784 BFGS: 43 18:46:25 -588.652036 23.6904 BFGS: 44 18:46:27 -595.275785 19.2595 BFGS: 45 18:46:29 -602.165902 17.6638 BFGS: 46 18:46:36 -609.312461 25.3223 BFGS: 47 18:46:37 -616.569475 38.4044 BFGS: 48 18:46:37 -623.721972 50.3931 BFGS: 49 18:46:38 -630.265194 57.2121 BFGS: 50 18:46:39 -635.896403 53.1491 BFGS: 51 18:46:40 -641.254636 53.3138 BFGS: 52 18:46:40 -646.555550 52.7214 BFGS: 53 18:46:40 -651.582309 50.8627 BFGS: 54 18:46:41 -657.025203 45.2776 BFGS: 55 18:46:41 -662.145446 42.1009 BFGS: 56 18:46:43 -667.668725 34.6436 BFGS: 57 18:46:44 -672.960445 30.6336 BFGS: 58 18:46:45 -678.276353 24.7534 BFGS: 59 18:46:47 -683.771701 23.9920 BFGS: 60 18:46:48 -688.091233 24.1552 BFGS: 61 18:46:50 -692.606571 21.3179 BFGS: 62 18:46:51 -696.424447 21.7694 BFGS: 63 18:46:54 -700.435805 21.8946 BFGS: 64 18:46:57 -704.347111 22.2631 BFGS: 65 18:46:58 -708.266122 22.0068 BFGS: 66 18:47:01 -712.033099 22.4975 BFGS: 67 18:47:04 -715.772717 21.7327 BFGS: 68 18:47:04 -719.387421 21.9921 BFGS: 69 18:47:06 -722.919621 22.4861 BFGS: 70 18:47:07 -726.302925 23.5230 BFGS: 71 18:47:09 -729.562533 24.3244 BFGS: 72 18:47:10 -732.655163 24.8634 BFGS: 73 18:47:12 -735.646439 25.3468 BFGS: 74 18:47:13 -738.535890 25.2332 BFGS: 75 18:47:13 -741.325770 25.3138 BFGS: 76 18:47:15 -744.124432 24.9869 BFGS: 77 18:47:16 -746.827948 24.5555 BFGS: 78 18:47:18 -749.600788 24.2181 BFGS: 79 18:47:19 -752.337677 23.7243 BFGS: 80 18:47:20 -755.116042 23.2832 BFGS: 81 18:47:21 -757.916147 22.8385 BFGS: 82 18:47:23 -760.742972 22.3983 BFGS: 83 18:47:25 -763.598888 22.0214 BFGS: 84 18:47:26 -766.497867 21.6898 BFGS: 85 18:47:27 -769.462846 21.6197 BFGS: 86 18:47:27 -772.534919 21.6196 BFGS: 87 18:47:29 -775.831008 22.2826 BFGS: 88 18:47:31 -779.478700 25.1658 BFGS: 89 18:47:33 -783.548634 27.0056 BFGS: 90 18:47:36 -787.161781 29.8728 BFGS: 91 18:47:37 -790.701096 32.0024 BFGS: 92 18:47:40 -793.851910 32.5221 BFGS: 93 18:47:42 -796.733903 32.9809 BFGS: 94 18:47:46 -800.221867 30.8671 BFGS: 95 18:47:48 -803.745925 27.4355 BFGS: 96 18:47:50 -807.473878 23.6210 BFGS: 97 18:47:52 -810.975628 19.5599 BFGS: 98 18:47:56 -817.829132 21.9101 BFGS: 99 18:47:57 -824.704908 29.1168 BFGS: 100 18:47:59 -831.768036 32.6902 BFGS: 101 18:48:01 -838.722674 37.7294 BFGS: 102 18:48:02 -844.988054 48.4460 BFGS: 103 18:48:03 -850.174243 56.7586 BFGS: 104 18:48:05 -854.195470 58.0372 BFGS: 105 18:48:05 -857.925126 53.6302 BFGS: 106 18:48:07 -862.081260 50.3340 BFGS: 107 18:48:10 -865.707586 44.8520 BFGS: 108 18:48:11 -869.207952 39.9835 BFGS: 109 18:48:12 -872.545111 36.0069 BFGS: 110 18:48:13 -875.927390 31.6540 BFGS: 111 18:48:15 -879.318576 28.0871 BFGS: 112 18:48:17 -882.658240 25.0882 BFGS: 113 18:48:18 -885.805243 22.1382 BFGS: 114 18:48:20 -888.382417 18.4026 BFGS: 115 18:48:21 -890.646147 19.8150 BFGS: 116 18:48:22 -892.502818 21.4530 BFGS: 117 18:48:23 -894.323060 22.9484 BFGS: 118 18:48:24 -895.976741 23.1354 BFGS: 119 18:48:25 -897.669052 23.4527 BFGS: 120 18:48:27 -899.404059 23.4460 BFGS: 121 18:48:28 -901.171554 23.5879 BFGS: 122 18:48:30 -903.360961 24.5172 BFGS: 123 18:48:33 -906.221671 25.7374 BFGS: 124 18:48:35 -908.878579 26.6750 BFGS: 125 18:48:36 -913.279795 27.8267 BFGS: 126 18:48:37 -917.836121 29.1260 BFGS: 127 18:48:40 -921.673408 28.6166 BFGS: 128 18:48:41 -927.576811 30.5409 BFGS: 129 18:48:43 -932.597825 31.1867 BFGS: 130 18:48:44 -936.722472 30.2327 BFGS: 131 18:48:47 -940.538199 31.9544 BFGS: 132 18:48:48 -944.411498 34.0798 BFGS: 133 18:48:49 -948.452744 37.2758 BFGS: 134 18:48:50 -952.566109 39.8287 BFGS: 135 18:48:52 -956.620105 42.5789 BFGS: 136 18:48:54 -960.189832 44.5128 BFGS: 137 18:48:57 -963.352273 45.5294 BFGS: 138 18:49:01 -966.587302 46.7194 BFGS: 139 18:49:03 -969.833710 47.6444 BFGS: 140 18:49:06 -973.108168 48.6466 BFGS: 141 18:49:07 -976.348597 49.4429 BFGS: 142 18:49:07 -979.519017 50.2142 BFGS: 143 18:49:08 -982.565896 50.5821 BFGS: 144 18:49:09 -985.446257 50.9015 BFGS: 145 18:49:09 -988.156053 50.3018 BFGS: 146 18:49:10 -990.629149 49.7676 BFGS: 147 18:49:12 -992.938295 47.3893 BFGS: 148 18:49:12 -994.972233 45.9534 BFGS: 149 18:49:15 -996.930443 43.1786 BFGS: 150 18:49:17 -998.761765 41.1867 BFGS: 151 18:49:18 -1000.574371 41.4445 BFGS: 152 18:49:20 -1002.372960 41.0249 BFGS: 153 18:49:21 -1004.161345 40.7852 BFGS: 154 18:49:23 -1005.963960 39.9805 BFGS: 155 18:49:24 -1007.799279 39.1418 BFGS: 156 18:49:28 -1009.664970 38.2251 BFGS: 157 18:49:29 -1011.573044 37.2675 BFGS: 158 18:49:30 -1014.966495 35.3742 BFGS: 159 18:49:31 -1018.302815 44.6568 BFGS: 160 18:49:33 -1024.645162 39.9584 BFGS: 161 18:49:35 -1030.041460 35.6891 BFGS: 162 18:49:36 -1033.996766 31.1965 BFGS: 163 18:49:37 -1037.577728 26.0677 BFGS: 164 18:49:38 -1041.062491 27.8555 BFGS: 165 18:49:40 -1044.879389 30.5031 BFGS: 166 18:49:41 -1048.466668 31.4176 BFGS: 167 18:49:43 -1051.818774 30.1981 BFGS: 168 18:49:45 -1054.424316 30.5425 BFGS: 169 18:49:46 -1056.689827 32.2441 BFGS: 170 18:49:48 -1058.791513 32.3556 BFGS: 171 18:49:49 -1060.701836 32.3488 BFGS: 172 18:49:51 -1062.508384 32.0005 BFGS: 173 18:49:52 -1064.278211 31.7025 BFGS: 174 18:49:53 -1065.898662 31.0043 BFGS: 175 18:49:56 -1067.520208 30.6895 BFGS: 176 18:49:57 -1069.017034 29.9466 BFGS: 177 18:50:01 -1070.505085 30.2078 BFGS: 178 18:50:02 -1071.907075 30.7714 BFGS: 179 18:50:04 -1073.289426 31.2763 BFGS: 180 18:50:06 -1074.617016 31.6820 BFGS: 181 18:50:07 -1075.926151 32.0673 BFGS: 182 18:50:08 -1077.199736 32.3684 BFGS: 183 18:50:10 -1078.461634 32.6624 BFGS: 184 18:50:14 -1079.703269 32.8909 BFGS: 185 18:50:15 -1080.941746 33.1116 BFGS: 186 18:50:18 -1082.173503 33.2860 BFGS: 187 18:50:19 -1083.410328 33.4527 BFGS: 188 18:50:20 -1084.650241 33.5823 BFGS: 189 18:50:22 -1085.901414 33.7125 BFGS: 190 18:50:24 -1087.165781 33.8062 BFGS: 191 18:50:26 -1088.437934 33.9152 BFGS: 192 18:50:28 -1089.726557 33.9951 BFGS: 193 18:50:30 -1091.015037 34.0773 BFGS: 194 18:50:31 -1092.303993 34.1516 BFGS: 195 18:50:33 -1093.594695 34.2257 BFGS: 196 18:50:35 -1094.887976 34.2738 BFGS: 197 18:50:37 -1096.056657 34.0751 BFGS: 198 18:50:39 -1097.419107 34.1241 BFGS: 199 18:50:41 -1098.774418 34.1368 BFGS: 200 18:50:43 -1100.175892 34.1540 BFGS: 201 18:50:44 -1101.616740 34.2192 BFGS: 202 18:50:46 -1103.023917 34.1317 BFGS: 203 18:50:47 -1104.435486 34.0532 BFGS: 204 18:50:47 -1105.829054 33.9571 BFGS: 205 18:50:49 -1107.199030 33.8382 BFGS: 206 18:50:50 -1108.541646 33.6908 BFGS: 207 18:50:52 -1109.849841 33.5168 BFGS: 208 18:50:52 -1111.126755 33.3080 BFGS: 209 18:50:54 -1112.356605 33.0833 BFGS: 210 18:50:55 -1113.568507 32.7993 BFGS: 211 18:50:56 -1114.720460 32.5111 BFGS: 212 18:50:56 -1115.867533 32.1493 BFGS: 213 18:50:58 -1116.971333 31.7640 BFGS: 214 18:50:58 -1118.075078 31.2936 BFGS: 215 18:50:59 -1119.147899 30.7964 BFGS: 216 18:51:01 -1120.232223 30.1880 BFGS: 217 18:51:03 -1121.287932 29.5826 BFGS: 218 18:51:05 -1122.361853 29.6400 BFGS: 219 18:51:07 -1123.416938 29.8625 BFGS: 220 18:51:08 -1124.487786 30.0600 BFGS: 221 18:51:10 -1125.549761 30.2038 BFGS: 222 18:51:12 -1126.623965 30.2658 BFGS: 223 18:51:14 -1127.691772 30.3288 BFGS: 224 18:51:15 -1128.769609 30.2398 BFGS: 225 18:51:17 -1129.842035 30.2179 BFGS: 226 18:51:19 -1130.921921 29.9975 BFGS: 227 18:51:19 -1131.995786 29.8811 BFGS: 228 18:51:20 -1133.073872 29.5456 BFGS: 229 18:51:22 -1134.147184 29.3261 BFGS: 230 18:51:23 -1135.220857 28.9023 BFGS: 231 18:51:24 -1136.291997 28.5863 BFGS: 232 18:51:25 -1137.359385 28.1020 BFGS: 233 18:51:27 -1138.427252 27.7108 BFGS: 234 18:51:29 -1139.487871 27.2008 BFGS: 235 18:51:30 -1140.554005 26.7541 BFGS: 236 18:51:31 -1141.610543 26.2539 BFGS: 237 18:51:33 -1142.675501 25.7702 BFGS: 238 18:51:34 -1143.733090 25.2900 BFGS: 239 18:51:35 -1144.797259 24.7970 BFGS: 240 18:51:37 -1145.857710 24.3267 BFGS: 241 18:51:39 -1146.920878 23.8405 BFGS: 242 18:51:41 -1147.980238 23.3619 BFGS: 243 18:51:43 -1149.037623 22.8757 BFGS: 244 18:51:44 -1150.088064 22.3719 BFGS: 245 18:51:46 -1151.128718 21.8753 BFGS: 246 18:51:48 -1152.159833 21.3476 BFGS: 247 18:51:50 -1153.176149 21.3631 BFGS: 248 18:51:51 -1154.185090 21.5988 BFGS: 249 18:51:53 -1155.181916 21.6320 BFGS: 250 18:51:54 -1156.178558 21.8202 BFGS: 251 18:51:56 -1157.170120 21.9289 BFGS: 252 18:51:58 -1158.169202 22.0947 BFGS: 253 18:52:00 -1159.171874 22.2672 BFGS: 254 18:52:01 -1160.183706 22.4300 BFGS: 255 18:52:03 -1161.193937 22.5500 BFGS: 256 18:52:04 -1162.202597 22.6303 BFGS: 257 18:52:05 -1163.214964 22.6977 BFGS: 258 18:52:07 -1164.229059 22.7400 BFGS: 259 18:52:09 -1165.244143 22.7525 BFGS: 260 18:52:11 -1166.257111 22.7278 BFGS: 261 18:52:13 -1167.263496 22.6758 BFGS: 262 18:52:15 -1168.259498 22.5508 BFGS: 263 18:52:17 -1169.238804 22.5622 BFGS: 264 18:52:17 -1170.202037 23.5683 BFGS: 265 18:52:20 -1171.146377 24.5598 BFGS: 266 18:52:21 -1172.078826 25.7080 BFGS: 267 18:52:22 -1172.992943 26.7391 BFGS: 268 18:52:23 -1173.901697 27.8765 BFGS: 269 18:52:24 -1174.798226 28.9171 BFGS: 270 18:52:26 -1175.696507 29.9372 BFGS: 271 18:52:29 -1176.592376 31.0239 BFGS: 272 18:52:30 -1177.492964 31.9393 BFGS: 273 18:52:32 -1178.400281 33.0398 BFGS: 274 18:52:33 -1179.309021 34.1112 BFGS: 275 18:52:34 -1180.244709 35.2673 BFGS: 276 18:52:35 -1181.220205 36.3126 BFGS: 277 18:52:36 -1182.279964 37.5209 BFGS: 278 18:52:37 -1183.444647 38.4414 BFGS: 279 18:52:38 -1184.816629 40.0859 BFGS: 280 18:52:39 -1186.053508 45.0918 BFGS: 281 18:52:40 -1188.037597 45.2023 BFGS: 282 18:52:41 -1190.521456 46.1049 BFGS: 283 18:52:42 -1194.073278 45.8138 BFGS: 284 18:52:44 -1197.234291 45.1728 BFGS: 285 18:52:45 -1201.681484 45.4431 BFGS: 286 18:52:46 -1205.812981 44.2420 BFGS: 287 18:52:47 -1209.259165 43.9665 BFGS: 288 18:52:48 -1212.709782 43.1020 BFGS: 289 18:52:49 -1215.811830 42.2908 BFGS: 290 18:52:50 -1219.309545 41.9675 BFGS: 291 18:52:52 -1223.446157 41.1387 BFGS: 292 18:52:53 -1229.180487 42.0263 BFGS: 293 18:52:54 -1233.842298 43.9438 BFGS: 294 18:52:55 -1237.608637 46.4058 BFGS: 295 18:52:56 -1240.109065 48.4979 BFGS: 296 18:52:57 -1242.654194 51.5855 BFGS: 297 18:52:57 -1245.246250 54.2578 BFGS: 298 18:52:58 -1247.816059 56.4288 BFGS: 299 18:52:58 -1250.412475 58.4119 BFGS: 300 18:52:59 -1252.980020 59.9501 BFGS: 301 18:53:00 -1255.543540 61.6158 BFGS: 302 18:53:02 -1258.007410 62.8373 BFGS: 303 18:53:04 -1260.531287 64.8725 BFGS: 304 18:53:05 -1262.869906 65.9406 BFGS: 305 18:53:07 -1265.366085 67.5183 BFGS: 306 18:53:09 -1267.758498 68.6535 BFGS: 307 18:53:13 -1270.149942 68.1184 BFGS: 308 18:53:14 -1272.596179 68.7405 BFGS: 309 18:53:16 -1274.941810 67.0872 BFGS: 310 18:53:18 -1277.337582 66.8544 BFGS: 311 18:53:20 -1279.690161 65.4119 BFGS: 312 18:53:21 -1282.025074 64.2915 BFGS: 313 18:53:25 -1284.421685 63.5834 BFGS: 314 18:53:27 -1286.809477 62.1986 BFGS: 315 18:53:29 -1289.267907 61.5147 BFGS: 316 18:53:31 -1291.789711 60.7586 BFGS: 317 18:53:32 -1294.305433 60.1795 BFGS: 318 18:53:33 -1296.845589 59.9133 BFGS: 319 18:53:33 -1299.377514 59.6862 BFGS: 320 18:53:35 -1301.919109 59.4889 BFGS: 321 18:53:36 -1304.451022 61.8714 BFGS: 322 18:53:37 -1307.031024 64.4257 BFGS: 323 18:53:39 -1309.537655 67.5034 BFGS: 324 18:53:40 -1312.288734 69.2828 BFGS: 325 18:53:42 -1314.882719 72.3739 BFGS: 326 18:53:43 -1318.680167 72.2384 BFGS: 327 18:53:44 -1322.385074 72.3681 BFGS: 328 18:53:44 -1325.372467 72.5515 BFGS: 329 18:53:46 -1328.389481 71.5482 BFGS: 330 18:53:47 -1331.347936 70.7111 BFGS: 331 18:53:48 -1334.232838 69.4515 BFGS: 332 18:53:50 -1337.247427 67.5003 BFGS: 333 18:53:51 -1340.032573 65.5410 BFGS: 334 18:53:53 -1342.672047 62.2534 BFGS: 335 18:53:53 -1345.021119 59.6733 BFGS: 336 18:53:55 -1347.254338 55.3001 BFGS: 337 18:53:56 -1349.328021 52.9122 BFGS: 338 18:53:58 -1351.260315 49.0906 BFGS: 339 18:53:59 -1353.061489 46.2566 BFGS: 340 18:54:00 -1354.632833 43.0763 BFGS: 341 18:54:01 -1356.117908 40.0266 BFGS: 342 18:54:02 -1357.500985 37.0402 BFGS: 343 18:54:03 -1358.799190 34.1836 BFGS: 344 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-2863.393638 29.4340 BFGS: 1871 19:45:35 -2863.844549 30.5257 BFGS: 1872 19:45:39 -2864.416715 32.0321 BFGS: 1873 19:45:42 -2865.191443 33.8435 BFGS: 1874 19:45:46 -2865.903350 34.6962 BFGS: 1875 19:45:47 -2866.633262 35.1080 BFGS: 1876 19:45:51 -2867.350370 35.1907 BFGS: 1877 19:45:55 -2868.077995 35.0415 BFGS: 1878 19:45:59 -2868.776814 34.7609 BFGS: 1879 19:46:03 -2869.457080 34.3262 BFGS: 1880 19:46:07 -2870.093005 33.8326 BFGS: 1881 19:46:10 -2870.700813 33.2241 BFGS: 1882 19:46:11 -2871.280230 32.5649 BFGS: 1883 19:46:13 -2871.877788 31.7505 BFGS: 1884 19:46:15 -2872.533309 30.8336 BFGS: 1885 19:46:16 -2873.202215 29.9984 BFGS: 1886 19:46:22 -2874.040074 29.1882 BFGS: 1887 19:46:23 -2874.923905 28.4725 BFGS: 1888 19:46:24 -2875.933510 27.8851 BFGS: 1889 19:46:29 -2877.016580 27.2735 BFGS: 1890 19:46:33 -2877.943286 26.7989 BFGS: 1891 19:46:40 -2878.642360 27.1649 BFGS: 1892 19:46:43 -2879.230574 27.3546 BFGS: 1893 19:46:46 -2879.761457 27.5205 BFGS: 1894 19:46:48 -2880.254094 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-2907.375113 24.5761 BFGS: 1944 19:49:56 -2907.732082 23.6475 BFGS: 1945 19:50:02 -2908.080889 22.4786 BFGS: 1946 19:50:06 -2908.469596 20.7171 BFGS: 1947 19:50:08 -2908.868880 18.8287 BFGS: 1948 19:50:13 -2909.286321 17.0263 BFGS: 1949 19:50:17 -2909.600871 16.3624 BFGS: 1950 19:50:20 -2909.830043 16.0430 BFGS: 1951 19:50:21 -2910.052656 16.0171 BFGS: 1952 19:50:25 -2910.232426 16.1976 BFGS: 1953 19:50:26 -2910.345370 16.7065 BFGS: 1954 19:50:31 -2910.406080 17.0751 BFGS: 1955 19:50:32 -2910.473317 17.4922 BFGS: 1956 19:50:35 -2910.547583 17.7212 BFGS: 1957 19:50:40 -2910.675942 17.8935 BFGS: 1958 19:50:43 -2910.850424 17.9416 BFGS: 1959 19:50:46 -2911.060098 17.7589 BFGS: 1960 19:50:48 -2911.293220 17.8521 BFGS: 1961 19:50:49 -2911.602626 17.8761 BFGS: 1962 19:50:50 -2912.081179 17.6591 BFGS: 1963 19:50:52 -2912.716844 17.8724 BFGS: 1964 19:50:53 -2913.316096 17.7530 BFGS: 1965 19:50:57 -2913.876975 17.6774 BFGS: 1966 19:50:59 -2914.458469 17.4501 BFGS: 1967 19:51:00 -2915.051035 17.0210 BFGS: 1968 19:51:02 -2915.646288 15.8961 BFGS: 1969 19:51:07 -2916.002394 15.0634 BFGS: 1970 19:51:12 -2916.242288 15.4168 BFGS: 1971 19:51:16 -2916.365646 15.9331 BFGS: 1972 19:51:19 -2916.490279 15.6849 BFGS: 1973 19:51:22 -2916.623649 15.4600 BFGS: 1974 19:51:24 -2916.725592 15.6688 BFGS: 1975 19:51:26 -2916.916615 15.7203 BFGS: 1976 19:51:29 -2917.454481 14.4838 BFGS: 1977 19:51:34 -2917.876652 13.3369 BFGS: 1978 19:51:38 -2918.382501 13.1542 BFGS: 1979 19:51:41 -2918.900075 12.4623 BFGS: 1980 19:51:45 -2919.656464 11.3443 BFGS: 1981 19:51:48 -2920.434490 12.3464 BFGS: 1982 19:51:50 -2921.017731 12.8221 BFGS: 1983 19:51:53 -2921.347930 12.2320 BFGS: 1984 19:51:57 -2921.546218 11.7653 BFGS: 1985 19:52:00 -2921.704670 11.2663 BFGS: 1986 19:52:04 -2921.863478 11.3399 BFGS: 1987 19:52:06 -2922.023749 11.4280 BFGS: 1988 19:52:07 -2922.154823 11.0592 BFGS: 1989 19:52:13 -2922.248038 11.0922 BFGS: 1990 19:52:17 -2922.299280 10.8098 BFGS: 1991 19:52:19 -2922.334472 10.5937 BFGS: 1992 19:52:20 -2922.370024 10.1821 BFGS: 1993 19:52:24 -2922.423219 9.8909 BFGS: 1994 19:52:28 -2922.512569 9.5256 BFGS: 1995 19:52:31 -2922.666723 9.3383 BFGS: 1996 19:52:34 -2922.896452 9.2417 BFGS: 1997 19:52:38 -2923.184873 9.3546 BFGS: 1998 19:52:40 -2923.461501 9.3898 BFGS: 1999 19:52:44 -2923.672439 9.4174 BFGS: 2000 19:52:47 -2923.813925 9.3368 BFGS: 2001 19:52:48 -2923.936771 9.1642 BFGS: 2002 19:52:53 -2924.089597 9.0430 BFGS: 2003 19:52:56 -2924.265100 9.1004 BFGS: 2004 19:52:59 -2924.435296 9.4375 BFGS: 2005 19:53:01 -2924.534112 9.9087 BFGS: 2006 19:53:04 -2924.577490 10.1477 BFGS: 2007 19:53:07 -2924.603400 10.3005 BFGS: 2008 19:53:10 -2924.626371 10.3594 BFGS: 2009 19:53:13 -2924.652012 10.4521 BFGS: 2010 19:53:17 -2924.685276 10.5472 BFGS: 2011 19:53:20 -2924.738079 10.7224 BFGS: 2012 19:53:23 -2924.840387 11.0165 BFGS: 2013 19:53:25 -2925.018774 11.5134 BFGS: 2014 19:53:31 -2925.306591 12.1914 BFGS: 2015 19:53:34 -2925.637269 12.8252 BFGS: 2016 19:53:37 -2925.910191 13.0754 BFGS: 2017 19:53:41 -2926.034852 13.1070 BFGS: 2018 19:53:46 -2926.083569 13.1037 BFGS: 2019 19:53:47 -2926.111203 13.1867 BFGS: 2020 19:53:51 -2926.140186 13.2166 BFGS: 2021 19:53:55 -2926.186413 13.3424 BFGS: 2022 19:53:58 -2926.281264 13.3528 BFGS: 2023 19:54:02 -2926.482749 13.3493 BFGS: 2024 19:54:04 -2926.901650 12.8781 BFGS: 2025 19:54:05 -2927.712287 11.7167 BFGS: 2026 19:54:07 -2929.146785 10.0142 BFGS: 2027 19:54:10 -2930.952378 9.0199 BFGS: 2028 19:54:11 -2932.322756 7.1103 BFGS: 2029 19:54:14 -2932.813080 8.3233 BFGS: 2030 19:54:15 -2932.946309 8.0681 BFGS: 2031 19:54:21 -2932.980882 7.9217 BFGS: 2032 19:54:25 -2932.995024 7.7018 BFGS: 2033 19:54:31 -2933.002710 7.7155 BFGS: 2034 19:54:34 -2933.007771 7.7193 BFGS: 2035 19:54:35 -2933.011202 7.7853 BFGS: 2036 19:54:37 -2933.014716 7.8454 BFGS: 2037 19:54:38 -2933.018780 7.9055 BFGS: 2038 19:54:39 -2933.026123 7.9624 BFGS: 2039 19:54:42 -2933.041746 8.0225 BFGS: 2040 19:54:45 -2933.077082 8.0765 BFGS: 2041 19:54:48 -2933.156236 8.0803 BFGS: 2042 19:54:53 -2933.327212 7.9078 BFGS: 2043 19:54:55 -2933.643419 7.2662 BFGS: 2044 19:54:57 -2934.126489 6.8895 BFGS: 2045 19:55:01 -2934.522946 6.5079 BFGS: 2046 19:55:07 -2934.698027 5.4730 BFGS: 2047 19:55:09 -2934.742282 5.3152 BFGS: 2048 19:55:13 -2934.749502 5.2386 BFGS: 2049 19:55:16 -2934.750894 5.2546 BFGS: 2050 19:55:18 -2934.751327 5.2478 BFGS: 2051 19:55:22 -2934.751536 5.2367 BFGS: 2052 19:55:28 -2934.751629 5.2285 BFGS: 2053 19:55:31 -2934.751678 5.2095 BFGS: 2054 19:55:34 -2934.751696 5.2035 BFGS: 2055 19:55:35 -2934.751712 5.1927 BFGS: 2056 19:55:39 -2934.751715 5.1919 BFGS: 2057 19:55:40 -2934.751719 5.1923 BFGS: 2058 19:55:41 -2934.751719 5.1923 BFGS: 2059 19:55:45 -2934.751721 5.1924 BFGS: 2060 19:55:47 -2934.751722 5.1918 BFGS: 2061 19:55:53 -2934.751727 5.1899 BFGS: 2062 19:55:55 -2934.751737 5.1866 BFGS: 2063 19:55:57 -2934.751767 5.1793 BFGS: 2064 19:56:01 -2934.751842 5.1674 BFGS: 2065 19:56:04 -2934.752069 5.1427 BFGS: 2066 19:56:07 -2934.752714 5.0993 BFGS: 2067 19:56:10 -2934.754795 5.0105 BFGS: 2068 19:56:12 -2934.761713 4.8366 BFGS: 2069 19:56:13 -2934.785919 5.0345 BFGS: 2070 19:56:15 -2934.862147 5.4584 BFGS: 2071 19:56:17 -2935.062385 6.1772 BFGS: 2072 19:56:21 -2935.529195 7.1094 BFGS: 2073 19:56:26 -2936.096641 7.4412 BFGS: 2074 19:56:31 -2936.801972 7.6172 BFGS: 2075 19:56:34 -2937.639836 7.3245 BFGS: 2076 19:56:37 -2938.619726 6.8889 BFGS: 2077 19:56:41 -2939.757444 5.6944 BFGS: 2078 19:56:42 -2940.611257 4.3072 BFGS: 2079 19:56:45 -2940.208824 8.0412 BFGS: 2080 19:56:50 -2940.837605 4.5222 BFGS: 2081 19:56:56 -2940.930875 1.4271 BFGS: 2082 19:56:58 -2940.962159 1.5483 BFGS: 2083 19:57:03 -2940.978144 1.5627 BFGS: 2084 19:57:05 -2940.987417 1.6106 BFGS: 2085 19:57:10 -2940.989990 1.5941 BFGS: 2086 19:57:15 -2940.991994 1.5316 BFGS: 2087 19:57:21 -2940.992296 1.5479 BFGS: 2088 19:57:22 -2940.992470 1.5688 BFGS: 2089 19:57:25 -2940.992539 1.5674 BFGS: 2090 19:57:28 -2940.992586 1.5677 BFGS: 2091 19:57:33 -2940.992625 1.5660 BFGS: 2092 19:57:34 -2940.992654 1.5684 BFGS: 2093 19:57:38 -2940.992672 1.5699 BFGS: 2094 19:57:42 -2940.992686 1.5769 BFGS: 2095 19:57:46 -2940.992695 1.5808 BFGS: 2096 19:57:47 -2940.992700 1.5831 BFGS: 2097 19:57:51 -2940.992702 1.5841 BFGS: 2098 19:57:58 -2940.992703 1.5842 BFGS: 2099 19:58:02 -2940.992704 1.5843 BFGS: 2100 19:58:05 -2940.992704 1.5843 BFGS: 2101 19:58:08 -2940.992704 1.5844 BFGS: 2102 19:58:13 -2940.992704 1.5844 BFGS: 2103 19:58:16 -2940.992704 1.5846 BFGS: 2104 19:58:18 -2940.992704 1.5848 BFGS: 2105 19:58:22 -2940.992704 1.5852 BFGS: 2106 19:58:26 -2940.992705 1.5859 BFGS: 2107 19:58:30 -2940.992706 1.5869 BFGS: 2108 19:58:36 -2940.992710 1.5885 BFGS: 2109 19:58:41 -2940.992720 1.5909 BFGS: 2110 19:58:44 -2940.992746 1.5948 BFGS: 2111 19:58:45 -2940.992814 1.6009 BFGS: 2112 19:58:48 -2940.992993 1.6104 BFGS: 2113 19:58:52 -2940.993459 1.6272 BFGS: 2114 19:58:55 -2940.994599 1.6495 BFGS: 2115 19:58:59 -2940.997845 1.6882 BFGS: 2116 19:59:01 -2941.005716 1.7297 BFGS: 2117 19:59:06 -2941.025581 1.7664 BFGS: 2118 19:59:14 -2941.068087 1.7297 BFGS: 2119 19:59:20 -2941.138426 1.6551 BFGS: 2120 19:59:28 -2941.212726 1.0584 BFGS: 2121 19:59:33 -2941.247932 0.3252 BFGS: 2122 19:59:35 -2941.253973 0.1127 BFGS: 2123 19:59:40 -2941.254500 0.0790 BFGS: 2124 19:59:41 -2941.254670 0.0891 BFGS: 2125 19:59:46 -2941.254774 0.0931 BFGS: 2126 19:59:49 -2941.254796 0.0936 BFGS: 2127 19:59:53 -2941.254799 0.0971 BFGS: 2128 19:59:57 -2941.254800 0.0996 BFGS: 2129 20:00:00 -2941.254800 0.1014 BFGS: 2130 20:00:02 -2941.254801 0.1021 BFGS: 2131 20:00:06 -2941.254801 0.1026 BFGS: 2132 20:00:09 -2941.254801 0.1024 BFGS: 2133 20:00:11 -2941.254801 0.1022 BFGS: 2134 20:00:15 -2941.254801 0.1021 BFGS: 2135 20:00:20 -2941.254801 0.1018 BFGS: 2136 20:00:24 -2941.254801 0.1015 BFGS: 2137 20:00:29 -2941.254801 0.1011 BFGS: 2138 20:00:31 -2941.254801 0.1006 BFGS: 2139 20:00:37 -2941.254801 0.0998 BFGS: 2140 20:00:44 -2941.254802 0.0988 BFGS: 2141 20:00:48 -2941.254804 0.0974 BFGS: 2142 20:00:50 -2941.254810 0.0954 BFGS: 2143 20:00:51 -2941.254825 0.0926 BFGS: 2144 20:00:56 -2941.254865 0.0929 BFGS: 2145 20:01:01 -2941.254965 0.1114 BFGS: 2146 20:01:02 -2941.255215 0.1544 BFGS: 2147 20:01:04 -2941.255840 0.2273 BFGS: 2148 20:01:07 -2941.259290 0.4090 BFGS: 2149 20:01:12 -2941.283898 0.5273 BFGS: 2150 20:01:15 -2941.395490 0.9807 BFGS: 2151 20:01:19 -2941.694186 1.3568 BFGS: 2152 20:01:22 -2942.244217 1.7207 BFGS: 2153 20:01:27 -2943.073521 2.1858 BFGS: 2154 20:01:30 -2944.177428 2.2998 BFGS: 2155 20:01:34 -2945.416570 2.4006 BFGS: 2156 20:01:40 -2946.307248 3.2158 BFGS: 2157 20:01:42 -2946.945165 3.9689 BFGS: 2158 20:01:42 -2947.490388 4.3734 BFGS: 2159 20:01:43 -2947.973894 4.4063 BFGS: 2160 20:01:44 -2948.429121 4.2223 BFGS: 2161 20:01:46 -2948.817051 3.9550 BFGS: 2162 20:01:47 -2949.175136 3.3288 BFGS: 2163 20:01:52 -2949.443721 2.8420 BFGS: 2164 20:01:54 -2949.636221 2.1183 BFGS: 2165 20:01:56 -2949.719356 1.3897 BFGS: 2166 20:01:58 -2949.734731 1.2481 BFGS: 2167 20:02:02 -2949.746246 0.7495 BFGS: 2168 20:02:07 -2949.749571 0.2207 BFGS: 2169 20:02:09 -2949.751414 0.1204 BFGS: 2170 20:02:13 -2949.751936 0.0744 BFGS: 2171 20:02:18 -2949.752142 0.0552 BFGS: 2172 20:02:24 -2949.752234 0.0433 BFGS: 2173 20:02:27 -2949.752258 0.0176 BFGS: 2174 20:02:33 -2949.752270 0.0126 BFGS: 2175 20:02:36 -2949.752274 0.0079 BFGS: 2176 20:02:39 -2949.752275 0.0039 BFGS: 2177 20:02:41 -2949.752275 0.0025 BFGS: 2178 20:02:43 -2949.752275 0.0007 BFGS: 2179 20:02:44 -2949.752275 0.0004 BFGS: 2180 20:02:45 -2949.752275 0.0002 BFGS: 2181 20:02:48 -2949.752275 0.0001 BFGS: 2182 20:02:52 -2949.752275 0.0000 BFGS: 2183 20:02:55 -2949.752275 0.0000 BFGS: 2184 20:02:59 -2949.752275 0.0000 BFGS: 2185 20:03:01 -2949.752275 0.0000 BFGS: 2186 20:03:06 -2949.752275 0.0000 BFGS: 2187 20:03:09 -2949.752275 0.0000 BFGS: 2188 20:03:12 -2949.752275 0.0000 BFGS: 2189 20:03:15 -2949.752275 0.0000 BFGS: 2190 20:03:22 -2949.752275 0.0000 BFGS: 2191 20:03:24 -2949.752275 0.0000 BFGS: 2192 20:03:27 -2949.752275 0.0000 BFGS: 2193 20:03:32 -2949.752275 0.0000 BFGS: 2194 20:03:38 -2949.752275 0.0000 Minimization converged after 2194 steps. Maximum force component: 1.0690415575548968e-08 eV/Angstrom Maximum stress component: 6.865615597083043e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.62306935 0.98015726 0.7915015 ] [0.37693065 0.48015726 0.7084985 ] [0.37693065 0.01984274 0.2084985 ] [0.62306935 0.51984274 0.2915015 ] [0.27998962 0.34630612 0.77612471] [0.72001038 0.84630612 0.72387529] [0.72001038 0.65369388 0.22387529] [0.27998962 0.15369388 0.27612471] [0.13117035 0.13015742 0.77893917] [0.86882965 0.63015742 0.72106083] [0.86882965 0.86984258 0.22106083] [0.13117035 0.36984258 0.27893917] [0.42735175 0.18922105 0.75384779] [0.57264825 0.68922105 0.74615221] [0.57264825 0.81077895 0.24615221] [0.42735175 0.31077895 0.25384779] [0.19251224 0.18088024 0.02383322] [0.80748776 0.68088024 0.47616678] [0.80748776 0.81911976 0.97616678] [0.19251224 0.31911976 0.52383322] [0.19780041 0.12925034 0.69647688] [0.80219959 0.62925034 0.80352312] [0.80219959 0.87074966 0.30352312] [0.19780041 0.37074966 0.19647688] [0.57913004 0.16542364 0.27583631] [0.42086996 0.66542364 0.22416369] [0.42086996 0.83457636 0.72416369] [0.57913004 0.33457636 0.77583631] [0.85622183 0.07222978 0.45809725] [0.14377817 0.57222978 0.04190275] [0.14377817 0.92777022 0.54190275] [0.85622183 0.42777022 0.95809725] [0.87670694 0.16384954 0.51306952] [0.12329306 0.66384954 0.98693048] [0.12329306 0.83615046 0.48693048] [0.87670694 0.33615046 0.01306952] [0.64057985 0.28744189 0.29737522] [0.35942015 0.78744189 0.20262478] [0.35942015 0.71255811 0.70262478] [0.64057985 0.21255811 0.79737522] [0.9218328 0.19632766 0.48339187] [0.0781672 0.69632766 0.01660813] [0.0781672 0.80367234 0.51660813] [0.9218328 0.30367234 0.98339187] [0.38118357 0.20687303 0.09847126] [0.61881643 0.70687303 0.40152874] [0.61881643 0.79312697 0.90152874] [0.38118357 0.29312697 0.59847126] [0.95566481 0.96024659 0.36857672] [0.04433519 0.46024659 0.13142328] [0.04433519 0.03975341 0.63142328] [0.95566481 0.53975341 0.86857672] [0.60337986 0.33008388 0.17518273] [0.39662014 0.83008388 0.32481727] [0.39662014 0.66991612 0.82481727] [0.60337986 0.16991612 0.67518273] [0.69117373 0.05919167 0.26330913] [0.30882627 0.55919167 0.23669087] [0.30882627 0.94080833 0.73669087] [0.69117373 0.44080833 0.76330913] [0.79927332 0.12100135 0.11184391] [0.20072668 0.62100135 0.38815609] [0.20072668 0.87899865 0.88815609] [0.79927332 0.37899865 0.61184391] [0.92730273 0.42629313 0.28116813] [0.07269727 0.92629313 0.21883187] [0.07269727 0.57370687 0.71883187] [0.92730273 0.07370687 0.78116813] [0.97417169 0.15041959 0.34300941] [0.02582831 0.65041959 0.15699059] [0.02582831 0.84958041 0.65699059] [0.97417169 0.34958041 0.84300941]] cellpar = Cell([[6.536995532323533, 5.792641842705809e-17, -2.329706421642867], [1.9201045589086558e-17, 4.703070679124891, -1.0727536288433174e-16], [-8.579801515680444, -1.1569578243766469e-16, 5.51712821460482]]) forces = [[ 5.05102543e-09 3.64260904e-09 -6.68452086e-10] [-5.05102543e-09 3.64260904e-09 6.68452086e-10] [-5.05102543e-09 -3.64260904e-09 6.68452086e-10] [ 5.05102543e-09 -3.64260904e-09 -6.68452086e-10] [ 3.31277341e-09 -1.29705914e-09 1.09299788e-09] [-3.31277341e-09 -1.29705914e-09 -1.09299788e-09] [-3.31277341e-09 1.29705914e-09 -1.09299788e-09] [ 3.31277341e-09 1.29705914e-09 1.09299788e-09] [ 2.96996344e-10 3.08355308e-11 2.08758685e-09] [-2.96996344e-10 3.08355308e-11 -2.08758685e-09] [-2.96996344e-10 -3.08355308e-11 -2.08758685e-09] [ 2.96996344e-10 -3.08355308e-11 2.08758685e-09] [ 5.05594970e-09 -2.51040969e-09 -7.04050762e-09] [-5.05594970e-09 -2.51040969e-09 7.04050762e-09] [-5.05594970e-09 2.51040969e-09 7.04050762e-09] [ 5.05594970e-09 2.51040969e-09 -7.04050762e-09] [-1.44411322e-09 1.42223489e-09 4.10828001e-09] [ 1.44411322e-09 1.42223489e-09 -4.10828001e-09] [ 1.44411322e-09 -1.42223489e-09 -4.10828001e-09] [-1.44411322e-09 -1.42223489e-09 4.10828001e-09] [ 8.01856115e-10 -1.21527986e-09 5.68664997e-09] [-8.01856115e-10 -1.21527986e-09 -5.68664997e-09] [-8.01856115e-10 1.21527986e-09 -5.68664997e-09] [ 8.01856115e-10 1.21527986e-09 5.68664997e-09] [ 2.51422177e-09 -2.65511947e-09 1.23897457e-10] [-2.51422177e-09 -2.65511947e-09 -1.23897457e-10] [-2.51422177e-09 2.65511947e-09 -1.23897457e-10] [ 2.51422177e-09 2.65511947e-09 1.23897457e-10] [ 4.29286143e-10 4.85499647e-09 -4.47512397e-09] [-4.29286143e-10 4.85499647e-09 4.47512397e-09] [-4.29286143e-10 -4.85499647e-09 4.47512397e-09] [ 4.29286143e-10 -4.85499647e-09 -4.47512397e-09] [ 3.31928790e-09 -1.54269126e-09 2.32454032e-09] [-3.31928790e-09 -1.54269126e-09 -2.32454032e-09] [-3.31928790e-09 1.54269126e-09 -2.32454032e-09] [ 3.31928790e-09 1.54269126e-09 2.32454032e-09] [-7.21934713e-09 7.87044385e-09 8.63584079e-09] [ 7.21934713e-09 7.87044385e-09 -8.63584079e-09] [ 7.21934713e-09 -7.87044385e-09 -8.63584079e-09] [-7.21934713e-09 -7.87044385e-09 8.63584079e-09] [-7.21079421e-09 -4.10382836e-09 -5.57035752e-09] [ 7.21079421e-09 -4.10382836e-09 5.57035752e-09] [ 7.21079421e-09 4.10382836e-09 5.57035752e-09] [-7.21079421e-09 4.10382836e-09 -5.57035752e-09] [ 3.13903034e-09 3.96636329e-10 -1.06904156e-08] [-3.13903034e-09 3.96636329e-10 1.06904156e-08] [-3.13903034e-09 -3.96636329e-10 1.06904156e-08] [ 3.13903034e-09 -3.96636329e-10 -1.06904156e-08] [-4.96321625e-10 6.52258401e-09 -4.89508689e-09] [ 4.96321625e-10 6.52258401e-09 4.89508689e-09] [ 4.96321625e-10 -6.52258401e-09 4.89508689e-09] [-4.96321625e-10 -6.52258401e-09 -4.89508689e-09] [ 1.02867436e-09 -2.49778961e-09 -3.16435021e-10] [-1.02867436e-09 -2.49778961e-09 3.16435021e-10] [-1.02867436e-09 2.49778961e-09 3.16435021e-10] [ 1.02867436e-09 2.49778961e-09 -3.16435021e-10] [ 4.62023841e-09 -3.49257842e-09 -1.17874457e-09] [-4.62023841e-09 -3.49257842e-09 1.17874457e-09] [-4.62023841e-09 3.49257842e-09 1.17874457e-09] [ 4.62023841e-09 3.49257842e-09 -1.17874457e-09] [-1.85345276e-09 3.35978765e-09 -5.19763821e-10] [ 1.85345276e-09 3.35978765e-09 5.19763821e-10] [ 1.85345276e-09 -3.35978765e-09 5.19763821e-10] [-1.85345276e-09 -3.35978765e-09 -5.19763821e-10] [ 9.32405779e-10 1.00238943e-09 -6.54048177e-10] [-9.32405779e-10 1.00238943e-09 6.54048177e-10] [-9.32405779e-10 -1.00238943e-09 6.54048177e-10] [ 9.32405779e-10 -1.00238943e-09 -6.54048177e-10] [ 2.57271367e-09 -5.93896470e-09 1.21088560e-10] [-2.57271367e-09 -5.93896470e-09 -1.21088560e-10] [-2.57271367e-09 5.93896470e-09 -1.21088560e-10] [ 2.57271367e-09 5.93896470e-09 1.21088560e-10]] stress = [-6.57358840e-11 -1.41532705e-10 -6.86561560e-10 -1.76499013e-27 1.36593176e-11 -2.70363211e-29] energy per atom = -40.968781595322795 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0