element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B9C3D3_oP68_33_2a_9a_3a_3a Parameter names: ['a', 'b/a', 'c/a', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.0628', '0.41522314', '0.56471684', '0.33164218', '0.42195396', '0.93935049', '0.40476398', '0.079945303', '0.80771984', '0.36006333', '0.52201424', '0.83429616', '0.33313145', '0.52368505', '0.05504208', '0.25912222', '0.36247444', '0.91360926', '0.43713273', '0.19118481', '0.71282606', '0.45132068', '0.93438908', '0.83479565', '0.33459197', '0.020359202', '0.76695468', '0.35589333', '0.16751825', '0.20471393', '0.29159219', '0.020852277', '0.063978613', '0.46240139', '0.27037641', '0.99999076', '0.10314774', '0.0054504892', '0.91805885', '0.39330068', '0.21597147', '0.96528373', '0.35979261', '0.066532438', '0.098682496', '0.086356083', '0.16789761', '0.020997443', '0.040244383', '0.94319664', '0.8141409', '0.1836891', '0.9057916', '0.92015908'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.33164218 0.42195396 0.93935049] [0.40476398 0.0799453 0.80771984] [0.36006333 0.52201424 0.83429616] [0.33313145 0.52368505 0.05504208] [0.25912222 0.36247444 0.91360926] [0.43713273 0.19118481 0.71282606] [0.45132068 0.93438908 0.83479565] [0.33459197 0.0203592 0.76695468] [0.35589333 0.16751825 0.20471393] [0.29159219 0.02085228 0.06397861] [0.46240139 0.27037641 0.99999076] [0.10314774 0.00545049 0.91805885] [0.39330068 0.21597147 0.96528373] [0.35979261 0.06653244 0.0986825 ] [0.08635608 0.16789761 0.02099744] [0.04024438 0.94319664 0.8141409 ] [0.1836891 0.9057916 0.92015908]] spacegroup = 33 cell = [[14.0628, 0, 0], [0, 5.8392, 0], [0, 0, 7.9415]] ========================================= Step Time Energy fmax BFGS: 0 11:36:12 -398.416388 66.9892 BFGS: 1 11:36:13 -420.707930 25.1687 BFGS: 2 11:36:13 -418.070943 76.7317 BFGS: 3 11:36:13 -424.560268 34.0010 BFGS: 4 11:36:14 -421.401778 45.2698 BFGS: 5 11:36:14 -428.563480 19.9498 BFGS: 6 11:36:14 -427.867847 17.4724 BFGS: 7 11:36:15 -428.038833 17.0499 BFGS: 8 11:36:15 -428.029724 50.1943 BFGS: 9 11:36:15 -424.724238 31.6684 BFGS: 10 11:36:15 -424.923652 48.8949 BFGS: 11 11:36:16 -430.290957 16.9679 BFGS: 12 11:36:16 -433.227684 21.2161 BFGS: 13 11:36:16 -433.123152 46.9536 BFGS: 14 11:36:16 -438.977814 27.5560 BFGS: 15 11:36:17 -445.192738 23.9876 BFGS: 16 11:36:18 -451.288541 23.9290 BFGS: 17 11:36:18 -456.866742 30.7490 BFGS: 18 11:36:18 -466.612892 27.5707 BFGS: 19 11:36:18 -466.570727 49.1942 BFGS: 20 11:36:19 -476.426756 16.3884 BFGS: 21 11:36:19 -483.000600 18.7600 BFGS: 22 11:36:19 -489.883428 24.3556 BFGS: 23 11:36:19 -496.419398 29.4998 BFGS: 24 11:36:19 -502.812447 35.4056 BFGS: 25 11:36:19 -508.942055 35.5898 BFGS: 26 11:36:19 -514.779481 36.9323 BFGS: 27 11:36:19 -520.164356 36.3336 BFGS: 28 11:36:20 -525.434096 32.7870 BFGS: 29 11:36:20 -530.554841 26.5268 BFGS: 30 11:36:20 -535.875855 23.8679 BFGS: 31 11:36:20 -541.574800 21.3654 BFGS: 32 11:36:20 -546.984931 19.5626 BFGS: 33 11:36:20 -551.310430 21.4838 BFGS: 34 11:36:20 -555.133733 23.4503 BFGS: 35 11:36:20 -559.064977 26.3168 BFGS: 36 11:36:20 -563.025709 30.8289 BFGS: 37 11:36:20 -566.856205 36.8542 BFGS: 38 11:36:20 -570.509909 43.7845 BFGS: 39 11:36:20 -574.752575 49.0309 BFGS: 40 11:36:20 -578.935063 51.5068 BFGS: 41 11:36:20 -583.150885 54.2625 BFGS: 42 11:36:20 -587.639805 55.8207 BFGS: 43 11:36:20 -591.891508 59.8444 BFGS: 44 11:36:20 -595.674102 62.9865 BFGS: 45 11:36:20 -598.718074 68.5107 BFGS: 46 11:36:21 -605.495003 55.1415 BFGS: 47 11:36:21 -612.852391 54.6915 BFGS: 48 11:36:21 -619.831441 58.2843 BFGS: 49 11:36:22 -630.024046 56.1010 BFGS: 50 11:36:22 -645.932148 49.7960 BFGS: 51 11:36:23 -664.725075 44.6638 BFGS: 52 11:36:23 -682.798250 47.0664 BFGS: 53 11:36:23 -699.821266 59.0051 BFGS: 54 11:36:23 -715.164357 73.6205 BFGS: 55 11:36:23 -728.797316 89.8264 BFGS: 56 11:36:24 -741.034869 108.6743 BFGS: 57 11:36:24 -751.951121 121.6936 BFGS: 58 11:36:24 -760.938593 132.0752 BFGS: 59 11:36:24 -771.873086 143.2406 BFGS: 60 11:36:25 -782.366552 147.7545 BFGS: 61 11:36:25 -795.089392 153.9284 BFGS: 62 11:36:26 -807.027968 154.7843 BFGS: 63 11:36:26 -818.969897 149.8532 BFGS: 64 11:36:26 -833.430511 135.4412 BFGS: 65 11:36:26 -849.164000 123.8236 BFGS: 66 11:36:27 -865.006124 111.0084 BFGS: 67 11:36:27 -877.289862 99.4155 BFGS: 68 11:36:28 -891.819736 77.7355 BFGS: 69 11:36:28 -904.102190 70.2936 BFGS: 70 11:36:29 -914.805830 69.6370 BFGS: 71 11:36:29 -925.974320 61.9723 BFGS: 72 11:36:30 -937.192293 64.9976 BFGS: 73 11:36:30 -946.552772 46.2081 BFGS: 74 11:36:31 -955.096930 45.1901 BFGS: 75 11:36:31 -963.648852 47.1729 BFGS: 76 11:36:31 -972.689910 47.6731 BFGS: 77 11:36:32 -983.016938 47.0677 BFGS: 78 11:36:32 -992.955273 43.8978 BFGS: 79 11:36:32 -1002.339867 40.6318 BFGS: 80 11:36:33 -1009.797220 38.2704 BFGS: 81 11:36:33 -1017.002991 36.5527 BFGS: 82 11:36:34 -1023.368607 34.9389 BFGS: 83 11:36:34 -1029.437417 32.8940 BFGS: 84 11:36:35 -1034.590513 31.2037 BFGS: 85 11:36:35 -1039.393099 29.1311 BFGS: 86 11:36:35 -1043.347679 27.2982 BFGS: 87 11:36:36 -1047.107353 23.9708 BFGS: 88 11:36:36 -1050.904379 22.9074 BFGS: 89 11:36:37 -1054.397007 22.9179 BFGS: 90 11:36:37 -1058.104444 22.6549 BFGS: 91 11:36:37 -1061.850461 22.3000 BFGS: 92 11:36:37 -1065.582840 21.3725 BFGS: 93 11:36:38 -1069.415512 19.5642 BFGS: 94 11:36:38 -1073.375990 18.1986 BFGS: 95 11:36:38 -1077.244269 17.7298 BFGS: 96 11:36:38 -1080.947894 16.3510 BFGS: 97 11:36:39 -1083.923660 16.8188 BFGS: 98 11:36:39 -1086.420343 15.7651 BFGS: 99 11:36:40 -1088.469343 16.2868 BFGS: 100 11:36:40 -1090.181955 15.5408 BFGS: 101 11:36:41 -1091.652625 15.2612 BFGS: 102 11:36:41 -1092.929612 15.4397 BFGS: 103 11:36:42 -1094.033505 14.9777 BFGS: 104 11:36:42 -1095.037381 14.7123 BFGS: 105 11:36:43 -1095.941464 14.4367 BFGS: 106 11:36:43 -1096.798537 13.6860 BFGS: 107 11:36:43 -1097.605738 13.4557 BFGS: 108 11:36:44 -1098.377552 12.4769 BFGS: 109 11:36:44 -1099.135709 11.9444 BFGS: 110 11:36:44 -1099.864102 11.1711 BFGS: 111 11:36:44 -1100.600646 10.5763 BFGS: 112 11:36:45 -1101.337589 10.8888 BFGS: 113 11:36:45 -1102.086642 10.9658 BFGS: 114 11:36:46 -1102.852957 11.4358 BFGS: 115 11:36:46 -1103.634856 11.5257 BFGS: 116 11:36:47 -1104.466304 12.3742 BFGS: 117 11:36:47 -1105.283859 12.9409 BFGS: 118 11:36:48 -1106.096689 13.7304 BFGS: 119 11:36:48 -1106.894958 14.4985 BFGS: 120 11:36:48 -1107.633865 15.1531 BFGS: 121 11:36:49 -1108.344720 15.7743 BFGS: 122 11:36:49 -1109.005554 16.1894 BFGS: 123 11:36:49 -1109.658053 16.6270 BFGS: 124 11:36:50 -1110.294727 16.9417 BFGS: 125 11:36:50 -1110.923943 17.3055 BFGS: 126 11:36:50 -1111.555385 17.5567 BFGS: 127 11:36:51 -1112.189947 17.9002 BFGS: 128 11:36:51 -1112.821634 18.1619 BFGS: 129 11:36:51 -1113.464526 18.4527 BFGS: 130 11:36:52 -1114.112101 18.7162 BFGS: 131 11:36:52 -1114.772655 18.9810 BFGS: 132 11:36:52 -1115.438717 19.2314 BFGS: 133 11:36:53 -1116.124792 19.4772 BFGS: 134 11:36:53 -1116.821547 19.7019 BFGS: 135 11:36:54 -1117.535585 19.9468 BFGS: 136 11:36:54 -1118.268769 20.1576 BFGS: 137 11:36:54 -1119.024973 20.4102 BFGS: 138 11:36:55 -1119.828798 20.7235 BFGS: 139 11:36:55 -1120.680854 21.1896 BFGS: 140 11:36:55 -1121.558130 21.4041 BFGS: 141 11:36:56 -1122.477414 21.6802 BFGS: 142 11:36:56 -1123.407466 21.7812 BFGS: 143 11:36:57 -1124.326507 21.8122 BFGS: 144 11:36:57 -1125.215685 21.6959 BFGS: 145 11:36:57 -1126.074557 21.5115 BFGS: 146 11:36:58 -1126.900377 21.6696 BFGS: 147 11:36:58 -1127.707322 21.8741 BFGS: 148 11:36:58 -1128.491430 22.1481 BFGS: 149 11:36:59 -1129.262352 22.2108 BFGS: 150 11:36:59 -1130.015957 22.3299 BFGS: 151 11:36:59 -1130.758418 22.2060 BFGS: 152 11:36:59 -1131.483772 22.1475 BFGS: 153 11:36:59 -1132.196358 21.8022 BFGS: 154 11:36:59 -1132.889430 21.5597 BFGS: 155 11:36:59 -1133.569320 20.9812 BFGS: 156 11:36:59 -1134.230382 20.5961 BFGS: 157 11:36:59 -1134.880678 19.7957 BFGS: 158 11:37:00 -1135.511580 19.3355 BFGS: 159 11:37:00 -1136.137951 18.3783 BFGS: 160 11:37:00 -1136.750242 17.8609 BFGS: 161 11:37:00 -1137.366192 17.2598 BFGS: 162 11:37:00 -1137.976540 17.1090 BFGS: 163 11:37:00 -1138.597031 16.9201 BFGS: 164 11:37:00 -1139.224981 16.7397 BFGS: 165 11:37:00 -1139.870901 16.4980 BFGS: 166 11:37:00 -1140.533706 16.2744 BFGS: 167 11:37:00 -1141.205139 16.0234 BFGS: 168 11:37:00 -1141.878997 16.2523 BFGS: 169 11:37:00 -1142.540974 16.8162 BFGS: 170 11:37:00 -1143.172077 17.1729 BFGS: 171 11:37:00 -1143.766330 17.1348 BFGS: 172 11:37:00 -1144.339093 16.8032 BFGS: 173 11:37:00 -1144.907589 16.1427 BFGS: 174 11:37:00 -1145.491492 15.5822 BFGS: 175 11:37:00 -1146.096150 14.9378 BFGS: 176 11:37:00 -1146.726438 14.6024 BFGS: 177 11:37:01 -1147.360653 14.1396 BFGS: 178 11:37:01 -1148.019207 13.9059 BFGS: 179 11:37:01 -1148.669149 13.6239 BFGS: 180 11:37:01 -1149.336039 13.4003 BFGS: 181 11:37:01 -1149.994129 13.2113 BFGS: 182 11:37:01 -1150.659627 13.1200 BFGS: 183 11:37:01 -1151.317293 13.5913 BFGS: 184 11:37:01 -1151.975097 14.1056 BFGS: 185 11:37:01 -1152.625170 14.5848 BFGS: 186 11:37:01 -1153.271027 15.0854 BFGS: 187 11:37:02 -1153.908569 15.5734 BFGS: 188 11:37:02 -1154.541215 16.0614 BFGS: 189 11:37:02 -1155.165083 16.5627 BFGS: 190 11:37:02 -1155.784730 17.0476 BFGS: 191 11:37:02 -1156.397071 17.5451 BFGS: 192 11:37:03 -1157.006072 18.0382 BFGS: 193 11:37:03 -1157.612419 18.5392 BFGS: 194 11:37:03 -1158.217302 19.0349 BFGS: 195 11:37:03 -1158.821887 19.5376 BFGS: 196 11:37:03 -1159.426687 20.0388 BFGS: 197 11:37:03 -1160.031975 20.5399 BFGS: 198 11:37:04 -1160.638310 21.0554 BFGS: 199 11:37:04 -1161.248723 21.5554 BFGS: 200 11:37:04 -1161.861374 22.0815 BFGS: 201 11:37:04 -1162.479633 22.5837 BFGS: 202 11:37:05 -1163.100984 23.1200 BFGS: 203 11:37:05 -1163.728350 23.6248 BFGS: 204 11:37:05 -1164.359182 24.1690 BFGS: 205 11:37:05 -1164.994528 24.6769 BFGS: 206 11:37:05 -1165.632935 25.2245 BFGS: 207 11:37:05 -1166.276053 25.7277 BFGS: 208 11:37:05 -1166.921292 26.2753 BFGS: 209 11:37:06 -1167.568201 26.7738 BFGS: 210 11:37:06 -1168.214892 27.3082 BFGS: 211 11:37:06 -1168.861962 27.7973 BFGS: 212 11:37:07 -1169.505760 28.3107 BFGS: 213 11:37:07 -1170.149992 28.7832 BFGS: 214 11:37:08 -1170.788460 29.2762 BFGS: 215 11:37:08 -1171.428935 29.7193 BFGS: 216 11:37:08 -1172.060841 30.1984 BFGS: 217 11:37:08 -1172.694798 30.5979 BFGS: 218 11:37:09 -1173.318427 31.0438 BFGS: 219 11:37:09 -1173.946768 31.4032 BFGS: 220 11:37:09 -1174.563756 31.8154 BFGS: 221 11:37:10 -1175.184130 32.2386 BFGS: 222 11:37:10 -1175.795064 32.6993 BFGS: 223 11:37:10 -1176.405707 33.0736 BFGS: 224 11:37:11 -1177.011353 33.5222 BFGS: 225 11:37:11 -1177.613431 33.8540 BFGS: 226 11:37:11 -1178.214492 34.2788 BFGS: 227 11:37:12 -1178.807407 34.5656 BFGS: 228 11:37:12 -1179.402532 34.9576 BFGS: 229 11:37:12 -1179.985123 35.2147 BFGS: 230 11:37:12 -1180.572751 35.5450 BFGS: 231 11:37:13 -1181.146577 35.7794 BFGS: 232 11:37:13 -1181.725104 36.0405 BFGS: 233 11:37:13 -1182.290736 36.2482 BFGS: 234 11:37:13 -1182.859069 36.4371 BFGS: 235 11:37:14 -1183.417492 36.6064 BFGS: 236 11:37:14 -1183.975920 36.7195 BFGS: 237 11:37:14 -1184.528536 36.8384 BFGS: 238 11:37:15 -1185.078026 36.8644 BFGS: 239 11:37:15 -1185.626936 36.9188 BFGS: 240 11:37:15 -1186.167364 36.8499 BFGS: 241 11:37:15 -1186.715467 36.8426 BFGS: 242 11:37:16 -1187.247850 36.6380 BFGS: 243 11:37:16 -1187.797950 36.5661 BFGS: 244 11:37:16 -1188.324312 36.2342 BFGS: 245 11:37:16 -1188.872683 36.0540 BFGS: 246 11:37:16 -1189.399132 35.6128 BFGS: 247 11:37:16 -1189.945057 35.2945 BFGS: 248 11:37:16 -1190.472837 34.7422 BFGS: 249 11:37:16 -1191.014972 34.2850 BFGS: 250 11:37:16 -1191.546997 33.6565 BFGS: 251 11:37:16 -1192.084232 33.0449 BFGS: 252 11:37:16 -1192.621734 32.3529 BFGS: 253 11:37:16 -1193.160628 31.6306 BFGS: 254 11:37:16 -1193.702138 30.8647 BFGS: 255 11:37:17 -1194.243135 30.0717 BFGS: 256 11:37:17 -1194.787358 29.2543 BFGS: 257 11:37:17 -1195.330006 28.4063 BFGS: 258 11:37:17 -1195.875399 27.5576 BFGS: 259 11:37:17 -1196.417248 26.6709 BFGS: 260 11:37:17 -1196.961299 25.8178 BFGS: 261 11:37:17 -1197.500475 24.9020 BFGS: 262 11:37:17 -1198.040948 24.0597 BFGS: 263 11:37:17 -1198.575688 23.1380 BFGS: 264 11:37:17 -1199.109749 22.3101 BFGS: 265 11:37:17 -1199.640537 21.9229 BFGS: 266 11:37:17 -1200.167930 21.5542 BFGS: 267 11:37:17 -1200.695842 21.1815 BFGS: 268 11:37:17 -1201.220281 20.7908 BFGS: 269 11:37:17 -1201.751427 20.3964 BFGS: 270 11:37:17 -1202.278674 19.9906 BFGS: 271 11:37:18 -1202.811812 19.5765 BFGS: 272 11:37:18 -1203.338769 19.1626 BFGS: 273 11:37:18 -1203.872022 18.7360 BFGS: 274 11:37:18 -1204.399405 18.3174 BFGS: 275 11:37:18 -1204.928726 17.8879 BFGS: 276 11:37:18 -1205.452401 17.4696 BFGS: 277 11:37:18 -1205.972855 17.2321 BFGS: 278 11:37:18 -1206.486779 17.3350 BFGS: 279 11:37:18 -1206.994108 17.4659 BFGS: 280 11:37:18 -1207.494051 17.5987 BFGS: 281 11:37:18 -1207.986561 17.7516 BFGS: 282 11:37:18 -1208.473186 17.8988 BFGS: 283 11:37:18 -1208.953519 18.0737 BFGS: 284 11:37:18 -1209.429809 18.2349 BFGS: 285 11:37:18 -1209.903754 18.5892 BFGS: 286 11:37:19 -1210.378832 19.1773 BFGS: 287 11:37:19 -1210.852412 19.7747 BFGS: 288 11:37:19 -1211.327884 20.3648 BFGS: 289 11:37:19 -1211.801879 21.0044 BFGS: 290 11:37:19 -1212.276533 21.5873 BFGS: 291 11:37:19 -1212.748554 22.2533 BFGS: 292 11:37:19 -1213.222066 22.8313 BFGS: 293 11:37:19 -1213.694076 23.5117 BFGS: 294 11:37:19 -1214.166730 24.1012 BFGS: 295 11:37:19 -1214.638102 24.7777 BFGS: 296 11:37:19 -1215.110014 25.3759 BFGS: 297 11:37:19 -1215.580963 26.0389 BFGS: 298 11:37:19 -1216.053204 26.6505 BFGS: 299 11:37:19 -1216.526575 27.2964 BFGS: 300 11:37:20 -1217.002334 27.9242 BFGS: 301 11:37:20 -1217.481011 28.5405 BFGS: 302 11:37:20 -1217.963109 29.1953 BFGS: 303 11:37:20 -1218.449942 29.7944 BFGS: 304 11:37:20 -1218.941139 30.4633 BFGS: 305 11:37:20 -1219.438501 31.0538 BFGS: 306 11:37:20 -1219.941145 31.7245 BFGS: 307 11:37:21 -1220.450786 32.3191 BFGS: 308 11:37:21 -1220.966449 32.9811 BFGS: 309 11:37:21 -1221.488913 33.5752 BFGS: 310 11:37:21 -1222.016596 34.2278 BFGS: 311 11:37:21 -1222.547677 34.8260 BFGS: 312 11:37:21 -1223.082815 35.4601 BFGS: 313 11:37:21 -1223.622469 36.0448 BFGS: 314 11:37:21 -1224.161435 36.6583 BFGS: 315 11:37:21 -1224.700761 37.2154 BFGS: 316 11:37:22 -1225.239225 37.7881 BFGS: 317 11:37:22 -1225.776400 38.3186 BFGS: 318 11:37:22 -1226.308838 38.8473 BFGS: 319 11:37:22 -1226.835079 39.3139 BFGS: 320 11:37:22 -1227.355701 39.8069 BFGS: 321 11:37:22 -1227.872675 40.2297 BFGS: 322 11:37:22 -1228.383907 40.6616 BFGS: 323 11:37:22 -1228.891120 41.0216 BFGS: 324 11:37:22 -1229.397757 41.3940 BFGS: 325 11:37:22 -1229.902102 41.7029 BFGS: 326 11:37:22 -1230.406367 41.9973 BFGS: 327 11:37:23 -1230.906372 42.2341 BFGS: 328 11:37:23 -1231.405765 42.4472 BFGS: 329 11:37:23 -1231.897828 42.6176 BFGS: 330 11:37:23 -1232.389634 42.7567 BFGS: 331 11:37:23 -1232.875659 42.8763 BFGS: 332 11:37:23 -1233.361340 42.9425 BFGS: 333 11:37:23 -1233.840822 43.0332 BFGS: 334 11:37:23 -1234.319534 43.0299 BFGS: 335 11:37:23 -1234.792236 43.1107 BFGS: 336 11:37:23 -1235.264052 43.0396 BFGS: 337 11:37:23 -1235.728661 43.1342 BFGS: 338 11:37:23 -1236.192937 43.0047 BFGS: 339 11:37:23 -1236.651158 43.0871 BFGS: 340 11:37:23 -1237.107237 42.9771 BFGS: 341 11:37:23 -1237.557849 42.9817 BFGS: 342 11:37:24 -1238.005783 42.9249 BFGS: 343 11:37:24 -1238.450431 42.8774 BFGS: 344 11:37:24 -1238.892038 42.8476 BFGS: 345 11:37:24 -1239.330766 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-2815.587062 32.3267 BFGS: 1337 11:41:38 -2818.598406 30.9031 BFGS: 1338 11:41:38 -2819.763330 30.5719 BFGS: 1339 11:41:39 -2821.140205 29.4577 BFGS: 1340 11:41:39 -2822.227913 28.9342 BFGS: 1341 11:41:40 -2823.491048 27.8724 BFGS: 1342 11:41:40 -2824.543779 27.2985 BFGS: 1343 11:41:40 -2825.672802 26.2864 BFGS: 1344 11:41:41 -2826.641924 25.6996 BFGS: 1345 11:41:41 -2827.619644 24.6953 BFGS: 1346 11:41:42 -2828.454111 24.1480 BFGS: 1347 11:41:42 -2829.253292 23.1112 BFGS: 1348 11:41:43 -2829.915821 22.6330 BFGS: 1349 11:41:43 -2830.527887 21.5090 BFGS: 1350 11:41:44 -2831.024441 21.1789 BFGS: 1351 11:41:44 -2831.530037 19.9137 BFGS: 1352 11:41:44 -2832.046124 20.0271 BFGS: 1353 11:41:45 -2832.678497 19.0113 BFGS: 1354 11:41:45 -2833.428643 20.2472 BFGS: 1355 11:41:45 -2833.985603 20.7923 BFGS: 1356 11:41:46 -2834.557682 21.9390 BFGS: 1357 11:41:46 -2835.279286 23.2075 BFGS: 1358 11:41:46 -2836.367630 23.6832 BFGS: 1359 11:41:47 -2837.360439 24.2607 BFGS: 1360 11:41:47 -2838.204415 24.1913 BFGS: 1361 11:41:48 -2839.024086 24.2656 BFGS: 1362 11:41:48 -2839.900385 24.2314 BFGS: 1363 11:41:48 -2840.842059 24.2705 BFGS: 1364 11:41:48 -2841.905109 24.2607 BFGS: 1365 11:41:49 -2843.115155 24.2722 BFGS: 1366 11:41:49 -2844.497734 24.2621 BFGS: 1367 11:41:50 -2846.229781 24.2371 BFGS: 1368 11:41:50 -2848.245035 24.1961 BFGS: 1369 11:41:50 -2850.974981 26.1492 BFGS: 1370 11:41:51 -2854.066430 27.8744 BFGS: 1371 11:41:51 -2856.504862 28.1638 BFGS: 1372 11:41:51 -2858.269590 28.0953 BFGS: 1373 11:41:52 -2859.981513 27.9525 BFGS: 1374 11:41:52 -2861.521859 27.7148 BFGS: 1375 11:41:53 -2862.965781 27.4983 BFGS: 1376 11:41:53 -2864.361069 27.2184 BFGS: 1377 11:41:54 -2865.638865 26.9531 BFGS: 1378 11:41:54 -2866.891615 26.6547 BFGS: 1379 11:41:54 -2868.037491 26.3918 BFGS: 1380 11:41:55 -2869.200414 26.1411 BFGS: 1381 11:41:55 -2870.268543 25.9405 BFGS: 1382 11:41:55 -2871.183562 25.6857 BFGS: 1383 11:41:56 -2872.284751 24.6333 BFGS: 1384 11:41:56 -2873.033173 24.1844 BFGS: 1385 11:41:56 -2873.606768 23.3680 BFGS: 1386 11:41:57 -2874.220042 23.5227 BFGS: 1387 11:41:57 -2875.273479 23.5973 BFGS: 1388 11:41:57 -2876.502953 24.6970 BFGS: 1389 11:41:58 -2877.794621 24.1177 BFGS: 1390 11:41:58 -2879.207218 23.0184 BFGS: 1391 11:41:58 -2880.159620 21.4703 BFGS: 1392 11:41:58 -2880.906445 20.4563 BFGS: 1393 11:41:59 -2881.565421 19.2785 BFGS: 1394 11:41:59 -2882.226738 19.1049 BFGS: 1395 11:41:59 -2882.904567 20.2365 BFGS: 1396 11:42:00 -2883.661698 21.7401 BFGS: 1397 11:42:00 -2884.461863 23.8476 BFGS: 1398 11:42:00 -2885.089479 24.8514 BFGS: 1399 11:42:01 -2885.884989 25.5895 BFGS: 1400 11:42:01 -2886.407425 25.3702 BFGS: 1401 11:42:02 -2886.979886 24.8181 BFGS: 1402 11:42:02 -2887.620587 23.7870 BFGS: 1403 11:42:02 -2888.447752 24.1286 BFGS: 1404 11:42:03 -2889.797460 23.0702 BFGS: 1405 11:42:03 -2890.706103 23.5853 BFGS: 1406 11:42:03 -2891.727082 23.9845 BFGS: 1407 11:42:04 -2892.793672 24.6104 BFGS: 1408 11:42:04 -2893.625537 25.8549 BFGS: 1409 11:42:04 -2894.537272 26.9871 BFGS: 1410 11:42:05 -2895.575908 27.4962 BFGS: 1411 11:42:05 -2896.953772 27.6225 BFGS: 1412 11:42:06 -2898.587143 27.0981 BFGS: 1413 11:42:06 -2900.249308 25.9766 BFGS: 1414 11:42:06 -2901.988281 24.3129 BFGS: 1415 11:42:07 -2903.703631 21.9324 BFGS: 1416 11:42:07 -2905.616953 22.0598 BFGS: 1417 11:42:07 -2907.214178 23.0570 BFGS: 1418 11:42:07 -2908.241032 21.8809 BFGS: 1419 11:42:08 -2909.373061 21.0683 BFGS: 1420 11:42:08 -2910.826511 19.5288 BFGS: 1421 11:42:08 -2911.623523 19.9411 BFGS: 1422 11:42:09 -2912.536626 21.0901 BFGS: 1423 11:42:09 -2912.997645 22.4768 BFGS: 1424 11:42:10 -2913.337543 23.5327 BFGS: 1425 11:42:10 -2913.660251 23.9653 BFGS: 1426 11:42:10 -2914.174432 23.8088 BFGS: 1427 11:42:11 -2914.640337 22.7654 BFGS: 1428 11:42:11 -2914.989891 21.7738 BFGS: 1429 11:42:12 -2915.234778 21.0080 BFGS: 1430 11:42:12 -2915.463779 20.6869 BFGS: 1431 11:42:12 -2915.716017 20.4711 BFGS: 1432 11:42:13 -2915.960836 20.3537 BFGS: 1433 11:42:13 -2916.209567 20.3094 BFGS: 1434 11:42:13 -2916.511922 20.1249 BFGS: 1435 11:42:14 -2916.889525 19.8593 BFGS: 1436 11:42:14 -2917.306512 19.4391 BFGS: 1437 11:42:15 -2917.676361 19.2512 BFGS: 1438 11:42:15 -2917.982958 19.0318 BFGS: 1439 11:42:16 -2918.253177 18.9086 BFGS: 1440 11:42:16 -2918.530482 18.5594 BFGS: 1441 11:42:17 -2918.821200 18.3716 BFGS: 1442 11:42:18 -2919.093018 18.1585 BFGS: 1443 11:42:18 -2919.328296 18.3197 BFGS: 1444 11:42:18 -2919.564095 18.6035 BFGS: 1445 11:42:19 -2919.852280 19.4335 BFGS: 1446 11:42:19 -2920.255180 20.6378 BFGS: 1447 11:42:20 -2920.804046 22.1548 BFGS: 1448 11:42:20 -2921.436700 22.7865 BFGS: 1449 11:42:20 -2922.064989 22.0375 BFGS: 1450 11:42:21 -2922.633763 19.9791 BFGS: 1451 11:42:21 -2923.077333 17.9894 BFGS: 1452 11:42:21 -2923.426000 16.5828 BFGS: 1453 11:42:22 -2923.720774 16.1439 BFGS: 1454 11:42:22 -2923.993267 16.1547 BFGS: 1455 11:42:23 -2924.284418 16.4055 BFGS: 1456 11:42:23 -2924.588598 16.7615 BFGS: 1457 11:42:23 -2924.803465 16.7331 BFGS: 1458 11:42:24 -2924.903682 16.5287 BFGS: 1459 11:42:24 -2924.963601 16.3341 BFGS: 1460 11:42:24 -2925.028257 16.1280 BFGS: 1461 11:42:24 -2925.124535 16.0374 BFGS: 1462 11:42:25 -2925.311906 15.7141 BFGS: 1463 11:42:25 -2925.639788 15.2823 BFGS: 1464 11:42:25 -2926.092025 14.3813 BFGS: 1465 11:42:25 -2926.595885 13.4154 BFGS: 1466 11:42:25 -2927.064996 13.8764 BFGS: 1467 11:42:26 -2927.433505 14.1559 BFGS: 1468 11:42:26 -2927.714112 14.0275 BFGS: 1469 11:42:26 -2927.931976 13.7388 BFGS: 1470 11:42:27 -2928.066954 13.4852 BFGS: 1471 11:42:27 -2928.148647 13.5351 BFGS: 1472 11:42:27 -2928.219916 13.7518 BFGS: 1473 11:42:28 -2928.301517 14.1477 BFGS: 1474 11:42:28 -2928.386824 14.5207 BFGS: 1475 11:42:28 -2928.456392 14.7047 BFGS: 1476 11:42:29 -2928.503778 14.6405 BFGS: 1477 11:42:29 -2928.542515 14.5070 BFGS: 1478 11:42:29 -2928.589402 14.3882 BFGS: 1479 11:42:30 -2928.658068 14.3834 BFGS: 1480 11:42:30 -2928.760659 14.6082 BFGS: 1481 11:42:30 -2928.913447 15.0898 BFGS: 1482 11:42:31 -2929.118816 15.6668 BFGS: 1483 11:42:31 -2929.342217 15.9101 BFGS: 1484 11:42:31 -2929.525906 15.5670 BFGS: 1485 11:42:32 -2929.652142 14.7200 BFGS: 1486 11:42:32 -2929.712277 13.8948 BFGS: 1487 11:42:32 -2929.749167 13.2674 BFGS: 1488 11:42:32 -2929.784392 12.8498 BFGS: 1489 11:42:33 -2929.826321 12.7065 BFGS: 1490 11:42:33 -2929.891912 12.9274 BFGS: 1491 11:42:33 -2929.995134 13.6026 BFGS: 1492 11:42:34 -2930.153716 14.7541 BFGS: 1493 11:42:34 -2930.385674 16.1592 BFGS: 1494 11:42:34 -2930.712643 17.4843 BFGS: 1495 11:42:34 -2931.120850 18.0904 BFGS: 1496 11:42:35 -2931.507931 17.3699 BFGS: 1497 11:42:35 -2931.740039 15.7659 BFGS: 1498 11:42:35 -2931.835077 14.4866 BFGS: 1499 11:42:36 -2931.896108 14.0147 BFGS: 1500 11:42:36 -2931.974811 14.1139 BFGS: 1501 11:42:37 -2932.091439 14.1046 BFGS: 1502 11:42:37 -2932.255932 13.4324 BFGS: 1503 11:42:37 -2932.466662 12.3972 BFGS: 1504 11:42:37 -2932.722670 12.3556 BFGS: 1505 11:42:38 -2933.019908 12.6363 BFGS: 1506 11:42:38 -2933.306707 12.2692 BFGS: 1507 11:42:38 -2933.529297 11.6730 BFGS: 1508 11:42:38 -2933.712651 12.2747 BFGS: 1509 11:42:38 -2933.874315 12.6298 BFGS: 1510 11:42:39 -2934.034864 12.8428 BFGS: 1511 11:42:39 -2934.180025 13.0495 BFGS: 1512 11:42:39 -2934.308247 13.2783 BFGS: 1513 11:42:40 -2934.501253 13.1921 BFGS: 1514 11:42:40 -2934.854658 12.5936 BFGS: 1515 11:42:40 -2935.251414 12.3565 BFGS: 1516 11:42:41 -2935.937767 11.8624 BFGS: 1517 11:42:41 -2936.298786 12.1043 BFGS: 1518 11:42:41 -2936.838055 12.3625 BFGS: 1519 11:42:41 -2937.349657 12.5432 BFGS: 1520 11:42:42 -2937.795736 12.7461 BFGS: 1521 11:42:42 -2938.072458 13.0850 BFGS: 1522 11:42:42 -2938.153055 13.5277 BFGS: 1523 11:42:43 -2938.469071 13.3505 BFGS: 1524 11:42:43 -2938.534119 13.6815 BFGS: 1525 11:42:44 -2938.603130 14.2678 BFGS: 1526 11:42:44 -2938.637969 14.6120 BFGS: 1527 11:42:44 -2938.666928 14.4734 BFGS: 1528 11:42:44 -2938.692703 14.6523 BFGS: 1529 11:42:45 -2938.716129 14.7315 BFGS: 1530 11:42:45 -2938.744244 14.8449 BFGS: 1531 11:42:45 -2938.774992 15.0748 BFGS: 1532 11:42:45 -2938.827284 15.3812 BFGS: 1533 11:42:46 -2938.926624 15.9262 BFGS: 1534 11:42:46 -2939.139428 16.6601 BFGS: 1535 11:42:46 -2939.581289 17.6989 BFGS: 1536 11:42:47 -2940.195503 18.1696 BFGS: 1537 11:42:47 -2940.921674 18.1579 BFGS: 1538 11:42:47 -2941.714033 17.5318 BFGS: 1539 11:42:47 -2942.472890 16.6702 BFGS: 1540 11:42:48 -2943.017138 15.5977 BFGS: 1541 11:42:48 -2943.088087 15.3870 BFGS: 1542 11:42:48 -2943.117235 14.7549 BFGS: 1543 11:42:49 -2943.122340 14.9008 BFGS: 1544 11:42:49 -2943.126062 14.9055 BFGS: 1545 11:42:49 -2943.139925 14.8270 BFGS: 1546 11:42:49 -2943.154666 14.7183 BFGS: 1547 11:42:50 -2943.195369 14.4148 BFGS: 1548 11:42:50 -2943.271131 13.9427 BFGS: 1549 11:42:50 -2943.421186 13.1434 BFGS: 1550 11:42:50 -2943.635198 12.2848 BFGS: 1551 11:42:51 -2943.835230 11.9625 BFGS: 1552 11:42:51 -2943.943244 12.4469 BFGS: 1553 11:42:51 -2943.978329 13.0937 BFGS: 1554 11:42:52 -2943.986952 13.4504 BFGS: 1555 11:42:52 -2943.990550 13.6413 BFGS: 1556 11:42:52 -2943.992896 13.6893 BFGS: 1557 11:42:53 -2943.994730 13.7155 BFGS: 1558 11:42:53 -2943.997536 13.6830 BFGS: 1559 11:42:53 -2944.003385 13.6763 BFGS: 1560 11:42:54 -2944.017184 13.6340 BFGS: 1561 11:42:54 -2944.048648 13.6594 BFGS: 1562 11:42:54 -2944.121231 13.7153 BFGS: 1563 11:42:55 -2944.258665 14.0421 BFGS: 1564 11:42:55 -2944.450056 14.5139 BFGS: 1565 11:42:55 -2944.593593 15.3203 BFGS: 1566 11:42:56 -2944.645338 15.1811 BFGS: 1567 11:42:56 -2944.657488 15.2840 BFGS: 1568 11:42:56 -2944.659961 15.1190 BFGS: 1569 11:42:56 -2944.661014 15.0662 BFGS: 1570 11:42:57 -2944.661619 15.0158 BFGS: 1571 11:42:57 -2944.661899 15.0069 BFGS: 1572 11:42:57 -2944.662036 15.0000 BFGS: 1573 11:42:57 -2944.662089 15.0023 BFGS: 1574 11:42:58 -2944.662132 15.0071 BFGS: 1575 11:42:58 -2944.662141 15.0095 BFGS: 1576 11:42:59 -2944.662160 15.0145 BFGS: 1577 11:42:59 -2944.662180 15.0175 BFGS: 1578 11:42:59 -2944.662240 15.0239 BFGS: 1579 11:42:59 -2944.662373 15.0320 BFGS: 1580 11:43:00 -2944.662714 15.0458 BFGS: 1581 11:43:00 -2944.663552 15.0659 BFGS: 1582 11:43:00 -2944.665687 15.0985 BFGS: 1583 11:43:01 -2944.671114 15.1471 BFGS: 1584 11:43:01 -2944.685040 15.2231 BFGS: 1585 11:43:01 -2944.720806 15.3331 BFGS: 1586 11:43:01 -2944.812386 15.4938 BFGS: 1587 11:43:02 -2945.043379 15.6222 BFGS: 1588 11:43:02 -2945.619830 15.5827 BFGS: 1589 11:43:03 -2946.409987 15.1708 BFGS: 1590 11:43:03 -2947.504572 14.5783 BFGS: 1591 11:43:03 -2949.086728 13.9152 BFGS: 1592 11:43:03 -2951.184731 13.0577 BFGS: 1593 11:43:04 -2954.091828 10.1798 BFGS: 1594 11:43:04 -2955.540790 10.4284 BFGS: 1595 11:43:05 -2957.794085 5.5655 BFGS: 1596 11:43:05 -2958.556582 5.2870 BFGS: 1597 11:43:06 -2958.869505 4.4833 BFGS: 1598 11:43:06 -2958.938197 3.2794 BFGS: 1599 11:43:06 -2958.977737 3.5633 BFGS: 1600 11:43:07 -2958.989524 3.6831 BFGS: 1601 11:43:07 -2958.996755 3.6751 BFGS: 1602 11:43:07 -2959.000023 3.6597 BFGS: 1603 11:43:08 -2959.001536 3.7156 BFGS: 1604 11:43:08 -2959.002570 3.7829 BFGS: 1605 11:43:08 -2959.003110 3.8428 BFGS: 1606 11:43:08 -2959.003432 3.8896 BFGS: 1607 11:43:09 -2959.003582 3.9180 BFGS: 1608 11:43:09 -2959.003669 3.9327 BFGS: 1609 11:43:09 -2959.003710 3.9386 BFGS: 1610 11:43:09 -2959.003734 3.9386 BFGS: 1611 11:43:10 -2959.003743 3.9385 BFGS: 1612 11:43:10 -2959.003748 3.9364 BFGS: 1613 11:43:10 -2959.003749 3.9361 BFGS: 1614 11:43:11 -2959.003752 3.9344 BFGS: 1615 11:43:11 -2959.003757 3.9322 BFGS: 1616 11:43:11 -2959.003771 3.9279 BFGS: 1617 11:43:11 -2959.003803 3.9206 BFGS: 1618 11:43:11 -2959.003888 3.9091 BFGS: 1619 11:43:12 -2959.004104 3.8887 BFGS: 1620 11:43:12 -2959.004667 3.8577 BFGS: 1621 11:43:12 -2959.006136 3.8003 BFGS: 1622 11:43:13 -2959.009755 3.7197 BFGS: 1623 11:43:13 -2959.019867 3.5569 BFGS: 1624 11:43:13 -2959.045173 3.2997 BFGS: 1625 11:43:14 -2959.107596 2.8807 BFGS: 1626 11:43:14 -2959.245735 2.8347 BFGS: 1627 11:43:14 -2959.488374 2.6832 BFGS: 1628 11:43:15 -2959.748699 2.0086 BFGS: 1629 11:43:15 -2959.867107 1.8320 BFGS: 1630 11:43:15 -2959.888692 2.0357 BFGS: 1631 11:43:16 -2959.893355 1.7422 BFGS: 1632 11:43:16 -2959.894575 1.8090 BFGS: 1633 11:43:16 -2959.894916 1.8206 BFGS: 1634 11:43:16 -2959.895109 1.8308 BFGS: 1635 11:43:17 -2959.895249 1.8237 BFGS: 1636 11:43:17 -2959.895322 1.8181 BFGS: 1637 11:43:17 -2959.895368 1.8062 BFGS: 1638 11:43:18 -2959.895390 1.8017 BFGS: 1639 11:43:18 -2959.895402 1.7959 BFGS: 1640 11:43:18 -2959.895406 1.7957 BFGS: 1641 11:43:19 -2959.895410 1.7952 BFGS: 1642 11:43:19 -2959.895410 1.7960 BFGS: 1643 11:43:19 -2959.895411 1.7970 BFGS: 1644 11:43:19 -2959.895412 1.7982 BFGS: 1645 11:43:20 -2959.895416 1.8000 BFGS: 1646 11:43:20 -2959.895426 1.8024 BFGS: 1647 11:43:20 -2959.895451 1.8058 BFGS: 1648 11:43:21 -2959.895514 1.8103 BFGS: 1649 11:43:21 -2959.895676 1.8158 BFGS: 1650 11:43:22 -2959.896089 1.8214 BFGS: 1651 11:43:22 -2959.897142 1.8228 BFGS: 1652 11:43:22 -2959.899805 1.8085 BFGS: 1653 11:43:23 -2959.906306 1.7407 BFGS: 1654 11:43:23 -2959.915522 1.6298 BFGS: 1655 11:43:23 -2959.925849 1.5071 BFGS: 1656 11:43:24 -2959.936980 1.3743 BFGS: 1657 11:43:24 -2959.948487 1.2363 BFGS: 1658 11:43:24 -2959.959911 1.0900 BFGS: 1659 11:43:25 -2959.970836 0.9395 BFGS: 1660 11:43:25 -2959.980914 0.7879 BFGS: 1661 11:43:25 -2959.989803 0.6364 BFGS: 1662 11:43:25 -2959.997210 0.4814 BFGS: 1663 11:43:26 -2960.002962 0.3558 BFGS: 1664 11:43:26 -2960.006771 0.2366 BFGS: 1665 11:43:26 -2960.008445 0.1296 BFGS: 1666 11:43:26 -2960.008505 0.1178 BFGS: 1667 11:43:27 -2960.008514 0.1123 BFGS: 1668 11:43:27 -2960.008523 0.1028 BFGS: 1669 11:43:27 -2960.008525 0.1014 BFGS: 1670 11:43:27 -2960.008528 0.1032 BFGS: 1671 11:43:28 -2960.008530 0.1044 BFGS: 1672 11:43:28 -2960.008541 0.1082 BFGS: 1673 11:43:28 -2960.008563 0.1128 BFGS: 1674 11:43:28 -2960.008623 0.1195 BFGS: 1675 11:43:29 -2960.008761 0.1260 BFGS: 1676 11:43:29 -2960.009067 0.1354 BFGS: 1677 11:43:29 -2960.009605 0.1481 BFGS: 1678 11:43:30 -2960.010221 0.1163 BFGS: 1679 11:43:30 -2960.010558 0.0520 BFGS: 1680 11:43:30 -2960.010626 0.0119 BFGS: 1681 11:43:30 -2960.010631 0.0034 BFGS: 1682 11:43:31 -2960.010631 0.0013 BFGS: 1683 11:43:31 -2960.010631 0.0003 BFGS: 1684 11:43:31 -2960.010631 0.0001 BFGS: 1685 11:43:32 -2960.010631 0.0000 BFGS: 1686 11:43:32 -2960.010631 0.0000 BFGS: 1687 11:43:32 -2960.010631 0.0000 BFGS: 1688 11:43:32 -2960.010631 0.0000 BFGS: 1689 11:43:33 -2960.010631 0.0000 BFGS: 1690 11:43:33 -2960.010631 0.0000 BFGS: 1691 11:43:33 -2960.010631 0.0000 BFGS: 1692 11:43:33 -2960.010631 0.0000 BFGS: 1693 11:43:34 -2960.010631 0.0000 Minimization converged after 1693 steps. Maximum force component: 1.5816545619333662e-08 eV/Angstrom Maximum stress component: 1.401341670636422e-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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.41093495 0.45133935 0.65473819] [0.58906505 0.54866065 0.15473819] [0.91093495 0.04866065 0.65473819] [0.08906505 0.95133935 0.15473819] [0.24329806 0.89772138 0.72212308] [0.75670194 0.10227862 0.22212308] [0.74329806 0.60227862 0.72212308] [0.25670194 0.39772138 0.22212308] [0.41800843 0.13039285 0.8103794 ] [0.58199157 0.86960715 0.3103794 ] [0.91800843 0.36960715 0.8103794 ] [0.08199157 0.63039285 0.3103794 ] [0.30207556 0.5069302 0.81858262] [0.69792444 0.4930698 0.31858262] [0.80207556 0.9930698 0.81858262] [0.19792444 0.0069302 0.31858262] [0.32669327 0.23966177 0.80987214] [0.67330673 0.76033823 0.30987214] [0.82669327 0.26033823 0.80987214] [0.17330673 0.73966177 0.30987214] [0.54695279 0.18622626 0.04068844] [0.45304721 0.81377374 0.54068844] [0.04695279 0.31377374 0.04068844] [0.95304721 0.68622626 0.54068844] [0.34877543 0.00982457 0.8773765 ] [0.65122457 0.99017543 0.3773765 ] [0.84877543 0.49017543 0.8773765 ] [0.15122457 0.50982457 0.3773765 ] [0.26765374 0.15332729 0.90254699] [0.73234626 0.84667271 0.40254699] [0.76765374 0.34667271 0.90254699] [0.23234626 0.65332729 0.40254699] [0.34757957 0.7343184 0.86960918] [0.65242043 0.2656816 0.36960918] [0.84757957 0.7656816 0.86960918] [0.15242043 0.2343184 0.36960918] [0.39965783 0.87072758 0.77728466] [0.60034217 0.12927242 0.27728466] [0.89965783 0.62927242 0.77728466] [0.10034217 0.37072758 0.27728466] [0.60085405 0.0600637 0.14017658] [0.39914595 0.9399363 0.64017658] [0.10085405 0.4399363 0.14017658] [0.89914595 0.5600637 0.64017658] [0.04736427 0.54531838 0.70963995] [0.95263573 0.45468162 0.20963995] [0.54736427 0.95468162 0.70963995] [0.45263573 0.04531838 0.20963995] [0.38926353 0.3871599 0.98670134] [0.61073647 0.6128401 0.48670134] [0.88926353 0.1128401 0.98670134] [0.11073647 0.8871599 0.48670134] [0.17611402 0.49690356 0.9461035 ] [0.82388598 0.50309644 0.4461035 ] [0.67611402 0.00309644 0.9461035 ] [0.32388598 0.99690356 0.4461035 ] [0.06902739 0.05230731 0.85916905] [0.93097261 0.94769269 0.35916905] [0.56902739 0.44769269 0.85916905] [0.43097261 0.55230731 0.35916905] [0.97589379 0.61911013 0.9545696 ] [0.02410621 0.38088987 0.4545696 ] [0.47589379 0.88088987 0.9545696 ] [0.52410621 0.11911013 0.4545696 ] [0.2106354 0.40078964 0.55755399] [0.7893646 0.59921036 0.05755399] [0.7106354 0.09921036 0.55755399] [0.2893646 0.90078964 0.05755399]] cellpar = Cell([6.352660249941677, 2.2390823402017346, 4.688443123140228]) forces = [[ 6.26400888e-09 -1.12218159e-08 7.77740757e-09] [-6.26400888e-09 1.12218159e-08 7.77740757e-09] [ 6.26400888e-09 1.12218159e-08 7.77740757e-09] [-6.26400888e-09 -1.12218159e-08 7.77740757e-09] [-1.57578542e-10 2.16937928e-09 2.42522948e-09] [ 1.57578542e-10 -2.16937928e-09 2.42522948e-09] [-1.57578542e-10 -2.16937928e-09 2.42522948e-09] [ 1.57578542e-10 2.16937928e-09 2.42522948e-09] [ 3.74086411e-09 -3.31963632e-09 7.93257048e-09] [-3.74086411e-09 3.31963632e-09 7.93257048e-09] [ 3.74086411e-09 3.31963632e-09 7.93257048e-09] [-3.74086411e-09 -3.31963632e-09 7.93257048e-09] [-5.75550152e-09 3.42647289e-09 2.85988426e-09] [ 5.75550152e-09 -3.42647289e-09 2.85988426e-09] [-5.75550152e-09 -3.42647289e-09 2.85988426e-09] [ 5.75550152e-09 3.42647289e-09 2.85988426e-09] [-1.85476602e-09 2.44411882e-09 -7.60109545e-09] [ 1.85476602e-09 -2.44411882e-09 -7.60109545e-09] [-1.85476602e-09 -2.44411882e-09 -7.60109545e-09] [ 1.85476602e-09 2.44411882e-09 -7.60109545e-09] [-3.27293126e-09 -5.11909708e-09 -6.00117400e-09] [ 3.27293126e-09 5.11909708e-09 -6.00117400e-09] [-3.27293126e-09 5.11909708e-09 -6.00117400e-09] [ 3.27293126e-09 -5.11909708e-09 -6.00117400e-09] [ 1.84033965e-09 5.59712480e-10 1.67500949e-09] [-1.84033965e-09 -5.59712480e-10 1.67500949e-09] [ 1.84033965e-09 -5.59712480e-10 1.67500949e-09] [-1.84033965e-09 5.59712480e-10 1.67500949e-09] [ 3.11133278e-09 -3.27348974e-10 -2.27681066e-09] [-3.11133278e-09 3.27348974e-10 -2.27681066e-09] [ 3.11133278e-09 3.27348974e-10 -2.27681066e-09] [-3.11133278e-09 -3.27348974e-10 -2.27681066e-09] [ 2.26171415e-10 1.12634864e-09 -4.83901803e-09] [-2.26171415e-10 -1.12634864e-09 -4.83901803e-09] [ 2.26171415e-10 -1.12634864e-09 -4.83901803e-09] [-2.26171415e-10 1.12634864e-09 -4.83901803e-09] [ 1.47842536e-09 -4.19012336e-09 4.88204231e-09] [-1.47842536e-09 4.19012336e-09 4.88204231e-09] [ 1.47842536e-09 4.19012336e-09 4.88204231e-09] [-1.47842536e-09 -4.19012336e-09 4.88204231e-09] [-2.22741194e-09 -2.32783746e-09 2.93207052e-09] [ 2.22741194e-09 2.32783746e-09 2.93207052e-09] [-2.22741194e-09 2.32783746e-09 2.93207052e-09] [ 2.22741194e-09 -2.32783746e-09 2.93207052e-09] [-3.84790475e-09 1.58165456e-08 2.05656837e-09] [ 3.84790475e-09 -1.58165456e-08 2.05656837e-09] [-3.84790475e-09 -1.58165456e-08 2.05656837e-09] [ 3.84790475e-09 1.58165456e-08 2.05656837e-09] [ 1.08876314e-08 -4.55291964e-09 -4.19221815e-09] [-1.08876314e-08 4.55291964e-09 -4.19221815e-09] [ 1.08876314e-08 4.55291964e-09 -4.19221815e-09] [-1.08876314e-08 -4.55291964e-09 -4.19221815e-09] [-1.13452634e-09 8.93542972e-10 -3.69225969e-09] [ 1.13452634e-09 -8.93542972e-10 -3.69225969e-09] [-1.13452634e-09 -8.93542972e-10 -3.69225969e-09] [ 1.13452634e-09 8.93542972e-10 -3.69225969e-09] [-5.48461961e-09 -1.02605862e-08 2.59334879e-09] [ 5.48461961e-09 1.02605862e-08 2.59334879e-09] [-5.48461961e-09 1.02605862e-08 2.59334879e-09] [ 5.48461961e-09 -1.02605862e-08 2.59334879e-09] [ 5.03105558e-09 -1.05393076e-08 -2.99594765e-09] [-5.03105558e-09 1.05393076e-08 -2.99594765e-09] [ 5.03105558e-09 1.05393076e-08 -2.99594765e-09] [-5.03105558e-09 -1.05393076e-08 -2.99594765e-09] [ 3.17387564e-09 -5.06165708e-09 -3.53559547e-09] [-3.17387564e-09 5.06165708e-09 -3.53559547e-09] [ 3.17387564e-09 5.06165708e-09 -3.53559547e-09] [-3.17387564e-09 -5.06165708e-09 -3.53559547e-09]] stress = [-3.32607495e-10 -9.99366544e-11 1.40134167e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -43.529568109239854 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0