element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 17:22:54 -939.841914 5.2047 BFGS: 1 17:22:54 -980.467932 5.0059 BFGS: 2 17:22:54 -1019.561779 4.4185 BFGS: 3 17:22:54 -1052.414010 3.8977 BFGS: 4 17:22:55 -1079.750123 3.3692 BFGS: 5 17:22:55 -1102.450730 2.9491 BFGS: 6 17:22:55 -1121.145151 2.4842 BFGS: 7 17:22:55 -1136.470579 2.1157 BFGS: 8 17:22:55 -1148.875284 1.7148 BFGS: 9 17:22:56 -1158.777402 1.3812 BFGS: 10 17:22:56 -1166.510698 1.0449 BFGS: 11 17:22:57 -1172.340476 0.7436 BFGS: 12 17:22:58 -1176.513516 0.4647 BFGS: 13 17:22:58 -1179.260262 0.5588 BFGS: 14 17:22:58 -1180.850362 0.7609 BFGS: 15 17:22:59 -1181.583435 0.9122 BFGS: 16 17:22:59 -1182.172609 1.0263 BFGS: 17 17:23:00 -1183.016932 1.1495 BFGS: 18 17:23:00 -1183.863906 1.2480 BFGS: 19 17:23:01 -1184.745470 1.3364 BFGS: 20 17:23:01 -1185.741446 1.4084 BFGS: 21 17:23:01 -1186.852443 1.4647 BFGS: 22 17:23:02 -1188.015868 1.5067 BFGS: 23 17:23:02 -1189.075740 1.5331 BFGS: 24 17:23:03 -1189.789354 1.5361 BFGS: 25 17:23:03 -1190.276106 1.5214 BFGS: 26 17:23:03 -1190.875096 1.5046 BFGS: 27 17:23:04 -1191.487521 1.4889 BFGS: 28 17:23:04 -1192.006793 1.4731 BFGS: 29 17:23:04 -1192.450543 1.4573 BFGS: 30 17:23:04 -1192.839390 1.4417 BFGS: 31 17:23:05 -1193.185946 1.4263 BFGS: 32 17:23:05 -1193.498619 1.4114 BFGS: 33 17:23:05 -1193.783822 1.3970 BFGS: 34 17:23:05 -1194.046986 1.3833 BFGS: 35 17:23:06 -1194.292922 1.3704 BFGS: 36 17:23:06 -1194.525862 1.3582 BFGS: 37 17:23:06 -1194.749394 1.3469 BFGS: 38 17:23:07 -1194.966423 1.3363 BFGS: 39 17:23:07 -1195.179192 1.3265 BFGS: 40 17:23:08 -1195.389367 1.3174 BFGS: 41 17:23:08 -1195.598136 1.3089 BFGS: 42 17:23:09 -1195.806328 1.3009 BFGS: 43 17:23:09 -1196.014497 1.2935 BFGS: 44 17:23:09 -1196.223009 1.2865 BFGS: 45 17:23:10 -1196.432093 1.2798 BFGS: 46 17:23:10 -1196.641891 1.2735 BFGS: 47 17:23:10 -1196.852481 1.2675 BFGS: 48 17:23:11 -1197.063903 1.2617 BFGS: 49 17:23:11 -1197.276171 1.2562 BFGS: 50 17:23:12 -1197.489285 1.2508 BFGS: 51 17:23:12 -1197.703234 1.2457 BFGS: 52 17:23:12 -1197.918004 1.2406 BFGS: 53 17:23:13 -1198.133575 1.2357 BFGS: 54 17:23:13 -1198.349929 1.2310 BFGS: 55 17:23:14 -1198.567042 1.2263 BFGS: 56 17:23:14 -1198.784892 1.2217 BFGS: 57 17:23:15 -1199.003449 1.2171 BFGS: 58 17:23:15 -1199.222681 1.2127 BFGS: 59 17:23:15 -1199.442547 1.2082 BFGS: 60 17:23:16 -1199.662991 1.2038 BFGS: 61 17:23:16 -1199.883942 1.1995 BFGS: 62 17:23:17 -1200.105298 1.1951 BFGS: 63 17:23:17 -1200.326897 1.1908 BFGS: 64 17:23:17 -1200.546838 1.1866 BFGS: 65 17:23:18 -1200.750279 1.1825 BFGS: 66 17:23:18 -1201.068165 1.1803 BFGS: 67 17:23:18 -1201.391979 1.1780 BFGS: 68 17:23:19 -1201.800628 1.1773 BFGS: 69 17:23:19 -1202.265223 1.1771 BFGS: 70 17:23:19 -1202.735982 1.1778 BFGS: 71 17:23:20 -1203.219529 1.1783 BFGS: 72 17:23:20 -1203.607404 1.1771 BFGS: 73 17:23:21 -1204.223400 1.1803 BFGS: 74 17:23:21 -1204.866579 1.1835 BFGS: 75 17:23:21 -1205.571581 1.1874 BFGS: 76 17:23:22 -1206.336293 1.1920 BFGS: 77 17:23:22 -1207.166694 1.1973 BFGS: 78 17:23:22 -1208.067335 1.2032 BFGS: 79 17:23:23 -1209.042992 1.2097 BFGS: 80 17:23:23 -1210.098300 1.2168 BFGS: 81 17:23:24 -1211.237844 1.2245 BFGS: 82 17:23:24 -1212.466164 1.2326 BFGS: 83 17:23:25 -1213.787817 1.2412 BFGS: 84 17:23:25 -1215.207529 1.2503 BFGS: 85 17:23:26 -1216.730287 1.2597 BFGS: 86 17:23:26 -1218.361527 1.2695 BFGS: 87 17:23:26 -1220.106918 1.2797 BFGS: 88 17:23:27 -1221.971804 1.2902 BFGS: 89 17:23:27 -1223.958096 1.3009 BFGS: 90 17:23:28 -1226.058613 1.3112 BFGS: 91 17:23:28 -1228.089754 1.3215 BFGS: 92 17:23:28 -1230.115472 1.3322 BFGS: 93 17:23:29 -1231.932337 1.3422 BFGS: 94 17:23:29 -1233.623619 1.3515 BFGS: 95 17:23:30 -1235.082179 1.3596 BFGS: 96 17:23:30 -1236.397178 1.3667 BFGS: 97 17:23:30 -1237.528265 1.3727 BFGS: 98 17:23:31 -1238.546962 1.3777 BFGS: 99 17:23:31 -1239.437921 1.3818 BFGS: 100 17:23:32 -1240.250482 1.3851 BFGS: 101 17:23:32 -1240.976257 1.3878 BFGS: 102 17:23:33 -1241.648594 1.3900 BFGS: 103 17:23:33 -1242.260675 1.3916 BFGS: 104 17:23:33 -1242.835983 1.3928 BFGS: 105 17:23:34 -1243.367879 1.3938 BFGS: 106 17:23:34 -1243.874020 1.3943 BFGS: 107 17:23:35 -1244.347568 1.3946 BFGS: 108 17:23:35 -1244.802783 1.3946 BFGS: 109 17:23:35 -1245.232507 1.3945 BFGS: 110 17:23:36 -1245.649044 1.3941 BFGS: 111 17:23:36 -1246.044866 1.3936 BFGS: 112 17:23:36 -1246.431178 1.3929 BFGS: 113 17:23:37 -1246.800071 1.3921 BFGS: 114 17:23:37 -1247.162146 1.3911 BFGS: 115 17:23:37 -1247.509157 1.3901 BFGS: 116 17:23:38 -1247.851335 1.3889 BFGS: 117 17:23:39 -1248.180221 1.3877 BFGS: 118 17:23:39 -1248.505708 1.3862 BFGS: 119 17:23:40 -1248.819353 1.3849 BFGS: 120 17:23:40 -1249.130563 1.3833 BFGS: 121 17:23:41 -1249.431228 1.3818 BFGS: 122 17:23:41 -1249.730024 1.3801 BFGS: 123 17:23:42 -1250.019504 1.3784 BFGS: 124 17:23:42 -1250.307372 1.3766 BFGS: 125 17:23:43 -1250.587103 1.3749 BFGS: 126 17:23:43 -1250.865275 1.3730 BFGS: 127 17:23:43 -1251.136407 1.3711 BFGS: 128 17:23:44 -1251.405931 1.3691 BFGS: 129 17:23:44 -1251.669397 1.3672 BFGS: 130 17:23:45 -1251.931178 1.3652 BFGS: 131 17:23:45 -1252.187750 1.3632 BFGS: 132 17:23:46 -1252.442575 1.3611 BFGS: 133 17:23:46 -1252.692902 1.3590 BFGS: 134 17:23:47 -1252.941455 1.3569 BFGS: 135 17:23:47 -1253.186101 1.3548 BFGS: 136 17:23:48 -1253.428977 1.3526 BFGS: 137 17:23:48 -1253.668435 1.3504 BFGS: 138 17:23:49 -1253.906154 1.3482 BFGS: 139 17:23:50 -1254.140859 1.3460 BFGS: 140 17:23:50 -1254.373879 1.3438 BFGS: 141 17:23:51 -1254.604220 1.3416 BFGS: 142 17:23:51 -1254.832944 1.3393 BFGS: 143 17:23:51 -1255.059270 1.3371 BFGS: 144 17:23:52 -1255.284055 1.3348 BFGS: 145 17:23:53 -1255.506680 1.3325 BFGS: 146 17:23:53 -1255.727842 1.3302 BFGS: 147 17:23:54 -1255.947050 1.3279 BFGS: 148 17:23:54 -1256.164875 1.3256 BFGS: 149 17:23:55 -1256.380921 1.3233 BFGS: 150 17:23:55 -1256.595662 1.3210 BFGS: 151 17:23:56 -1256.808777 1.3187 BFGS: 152 17:23:57 -1257.020663 1.3164 BFGS: 153 17:23:57 -1257.231057 1.3140 BFGS: 154 17:23:58 -1257.440293 1.3117 BFGS: 155 17:23:58 -1257.648155 1.3094 BFGS: 156 17:23:59 -1257.854929 1.3071 BFGS: 157 17:23:59 -1258.060431 1.3047 BFGS: 158 17:23:59 -1258.264909 1.3024 BFGS: 159 17:24:00 -1258.468208 1.3000 BFGS: 160 17:24:00 -1258.670542 1.2977 BFGS: 161 17:24:01 -1258.871779 1.2953 BFGS: 162 17:24:02 -1259.072107 1.2930 BFGS: 163 17:24:02 -1259.271411 1.2906 BFGS: 164 17:24:03 -1259.469858 1.2883 BFGS: 165 17:24:03 -1259.667347 1.2859 BFGS: 166 17:24:03 -1259.864026 1.2836 BFGS: 167 17:24:04 -1260.059806 1.2812 BFGS: 168 17:24:04 -1260.254821 1.2789 BFGS: 169 17:24:05 -1260.448989 1.2765 BFGS: 170 17:24:05 -1260.642433 1.2742 BFGS: 171 17:24:06 -1260.835078 1.2718 BFGS: 172 17:24:06 -1261.027036 1.2694 BFGS: 173 17:24:07 -1261.218239 1.2671 BFGS: 174 17:24:08 -1261.408789 1.2647 BFGS: 175 17:24:08 -1261.598624 1.2623 BFGS: 176 17:24:09 -1261.787837 1.2600 BFGS: 177 17:24:09 -1261.976370 1.2576 BFGS: 178 17:24:10 -1262.164311 1.2552 BFGS: 179 17:24:10 -1262.351603 1.2529 BFGS: 180 17:24:11 -1262.538330 1.2505 BFGS: 181 17:24:11 -1262.724438 1.2481 BFGS: 182 17:24:12 -1262.910005 1.2457 BFGS: 183 17:24:12 -1263.094979 1.2434 BFGS: 184 17:24:13 -1263.279436 1.2410 BFGS: 185 17:24:13 -1263.463323 1.2386 BFGS: 186 17:24:14 -1263.646714 1.2362 BFGS: 187 17:24:14 -1263.829556 1.2338 BFGS: 188 17:24:15 -1264.011922 1.2314 BFGS: 189 17:24:15 -1264.193759 1.2290 BFGS: 190 17:24:15 -1264.375137 1.2266 BFGS: 191 17:24:16 -1264.556003 1.2242 BFGS: 192 17:24:16 -1264.736427 1.2218 BFGS: 193 17:24:17 -1264.916355 1.2194 BFGS: 194 17:24:17 -1265.095855 1.2170 BFGS: 195 17:24:17 -1265.274873 1.2146 BFGS: 196 17:24:18 -1265.453479 1.2122 BFGS: 197 17:24:18 -1265.631614 1.2098 BFGS: 198 17:24:18 -1265.809351 1.2074 BFGS: 199 17:24:19 -1265.986627 1.2050 BFGS: 200 17:24:20 -1266.163518 1.2025 BFGS: 201 17:24:20 -1266.339957 1.2001 BFGS: 202 17:24:21 -1266.516022 1.1977 BFGS: 203 17:24:21 -1266.691644 1.1952 BFGS: 204 17:24:21 -1266.866903 1.1928 BFGS: 205 17:24:22 -1267.041725 1.1904 BFGS: 206 17:24:22 -1267.216196 1.1879 BFGS: 207 17:24:22 -1267.390233 1.1855 BFGS: 208 17:24:23 -1267.563930 1.1830 BFGS: 209 17:24:24 -1267.737198 1.1805 BFGS: 210 17:24:24 -1267.910136 1.1781 BFGS: 211 17:24:24 -1268.082646 1.1756 BFGS: 212 17:24:25 -1268.254839 1.1731 BFGS: 213 17:24:25 -1268.426602 1.1707 BFGS: 214 17:24:25 -1268.598060 1.1682 BFGS: 215 17:24:26 -1268.769087 1.1657 BFGS: 216 17:24:26 -1268.939820 1.1632 BFGS: 217 17:24:27 -1269.110119 1.1607 BFGS: 218 17:24:27 -1269.280136 1.1582 BFGS: 219 17:24:28 -1269.449713 1.1557 BFGS: 220 17:24:29 -1269.619023 1.1532 BFGS: 221 17:24:29 -1269.787884 1.1507 BFGS: 222 17:24:30 -1269.956494 1.1482 BFGS: 223 17:24:30 -1270.124643 1.1457 BFGS: 224 17:24:31 -1270.292559 1.1431 BFGS: 225 17:24:31 -1270.460000 1.1406 BFGS: 226 17:24:32 -1270.627229 1.1381 BFGS: 227 17:24:32 -1270.793965 1.1355 BFGS: 228 17:24:32 -1270.960511 1.1330 BFGS: 229 17:24:32 -1271.126542 1.1304 BFGS: 230 17:24:33 -1271.292410 1.1278 BFGS: 231 17:24:33 -1271.457738 1.1253 BFGS: 232 17:24:34 -1271.622931 1.1227 BFGS: 233 17:24:34 -1271.787556 1.1201 BFGS: 234 17:24:35 -1271.952075 1.1175 BFGS: 235 17:24:35 -1272.115998 1.1150 BFGS: 236 17:24:35 -1272.279843 1.1124 BFGS: 237 17:24:36 -1272.443068 1.1098 BFGS: 238 17:24:36 -1272.606234 1.1071 BFGS: 239 17:24:36 -1272.768767 1.1045 BFGS: 240 17:24:37 -1272.931245 1.1019 BFGS: 241 17:24:37 -1273.093092 1.0993 BFGS: 242 17:24:38 -1273.255408 1.0966 BFGS: 243 17:24:38 -1273.406064 1.0941 BFGS: 244 17:24:39 -1273.560183 1.0911 BFGS: 245 17:24:39 -1273.718778 1.0879 BFGS: 246 17:24:40 -1273.875634 1.0847 BFGS: 247 17:24:40 -1274.033952 1.0815 BFGS: 248 17:24:40 -1274.191289 1.0782 BFGS: 249 17:24:41 -1274.349140 1.0750 BFGS: 250 17:24:41 -1274.506285 1.0718 BFGS: 251 17:24:42 -1274.663618 1.0685 BFGS: 252 17:24:42 -1274.819602 1.0653 BFGS: 253 17:24:43 -1274.974635 1.0621 BFGS: 254 17:24:43 -1275.127848 1.0588 BFGS: 255 17:24:43 -1275.279695 1.0554 BFGS: 256 17:24:44 -1275.428945 1.0520 BFGS: 257 17:24:44 -1275.575666 1.0484 BFGS: 258 17:24:44 -1275.717659 1.0445 BFGS: 259 17:24:45 -1275.853889 1.0403 BFGS: 260 17:24:45 -1275.981059 1.0356 BFGS: 261 17:24:46 -1276.112968 1.0307 BFGS: 262 17:24:46 -1276.239815 1.0254 BFGS: 263 17:24:46 -1276.372999 1.0203 BFGS: 264 17:24:47 -1276.504044 1.0150 BFGS: 265 17:24:47 -1276.626064 1.0094 BFGS: 266 17:24:47 -1276.751054 1.0037 BFGS: 267 17:24:48 -1276.875178 0.9982 BFGS: 268 17:24:48 -1276.998480 0.9926 BFGS: 269 17:24:49 -1277.120172 0.9870 BFGS: 270 17:24:49 -1277.241491 0.9815 BFGS: 271 17:24:49 -1277.361586 0.9760 BFGS: 272 17:24:50 -1277.481161 0.9706 BFGS: 273 17:24:50 -1277.599713 0.9653 BFGS: 274 17:24:50 -1277.717685 0.9601 BFGS: 275 17:24:51 -1277.834822 0.9549 BFGS: 276 17:24:51 -1277.951376 0.9498 BFGS: 277 17:24:52 -1278.067243 0.9448 BFGS: 278 17:24:52 -1278.182563 0.9399 BFGS: 279 17:24:52 -1278.297303 0.9350 BFGS: 280 17:24:53 -1278.411544 0.9303 BFGS: 281 17:24:53 -1278.525281 0.9256 BFGS: 282 17:24:54 -1278.638562 0.9209 BFGS: 283 17:24:54 -1278.751389 0.9164 BFGS: 284 17:24:54 -1278.863789 0.9119 BFGS: 285 17:24:55 -1278.975766 0.9075 BFGS: 286 17:24:55 -1279.087331 0.9032 BFGS: 287 17:24:56 -1279.198484 0.8989 BFGS: 288 17:24:56 -1279.309228 0.8947 BFGS: 289 17:24:57 -1279.419556 0.8906 BFGS: 290 17:24:58 -1279.529464 0.8865 BFGS: 291 17:24:58 -1279.638940 0.8825 BFGS: 292 17:24:59 -1279.747975 0.8785 BFGS: 293 17:24:59 -1279.856552 0.8746 BFGS: 294 17:25:00 -1279.964658 0.8708 BFGS: 295 17:25:00 -1280.072275 0.8670 BFGS: 296 17:25:01 -1280.179386 0.8632 BFGS: 297 17:25:01 -1280.285972 0.8595 BFGS: 298 17:25:02 -1280.392015 0.8558 BFGS: 299 17:25:02 -1280.497497 0.8522 BFGS: 300 17:25:02 -1280.602402 0.8486 BFGS: 301 17:25:03 -1280.706714 0.8450 BFGS: 302 17:25:03 -1280.810417 0.8415 BFGS: 303 17:25:04 -1280.913498 0.8380 BFGS: 304 17:25:04 -1281.015948 0.8345 BFGS: 305 17:25:05 -1281.117756 0.8310 BFGS: 306 17:25:05 -1281.218918 0.8276 BFGS: 307 17:25:06 -1281.319430 0.8241 BFGS: 308 17:25:06 -1281.419291 0.8207 BFGS: 309 17:25:06 -1281.518503 0.8173 BFGS: 310 17:25:07 -1281.617071 0.8138 BFGS: 311 17:25:07 -1281.715002 0.8104 BFGS: 312 17:25:08 -1281.812308 0.8070 BFGS: 313 17:25:08 -1281.909001 0.8036 BFGS: 314 17:25:09 -1282.005097 0.8002 BFGS: 315 17:25:09 -1282.100613 0.7967 BFGS: 316 17:25:10 -1282.195567 0.7933 BFGS: 317 17:25:10 -1282.289983 0.7898 BFGS: 318 17:25:10 -1282.383882 0.7864 BFGS: 319 17:25:11 -1282.477288 0.7829 BFGS: 320 17:25:11 -1282.570228 0.7794 BFGS: 321 17:25:11 -1282.662728 0.7759 BFGS: 322 17:25:12 -1282.754814 0.7724 BFGS: 323 17:25:12 -1282.846515 0.7689 BFGS: 324 17:25:13 -1282.937857 0.7653 BFGS: 325 17:25:13 -1283.028870 0.7618 BFGS: 326 17:25:13 -1283.119583 0.7582 BFGS: 327 17:25:14 -1283.210022 0.7546 BFGS: 328 17:25:15 -1283.300217 0.7510 BFGS: 329 17:25:15 -1283.390196 0.7474 BFGS: 330 17:25:15 -1283.479985 0.7438 BFGS: 331 17:25:16 -1283.569611 0.7401 BFGS: 332 17:25:16 -1283.659104 0.7364 BFGS: 333 17:25:16 -1283.748487 0.7327 BFGS: 334 17:25:17 -1283.837788 0.7290 BFGS: 335 17:25:17 -1283.927033 0.7253 BFGS: 336 17:25:18 -1284.016246 0.7216 BFGS: 337 17:25:18 -1284.105452 0.7178 BFGS: 338 17:25:18 -1284.194675 0.7141 BFGS: 339 17:25:19 -1284.283939 0.7103 BFGS: 340 17:25:19 -1284.373268 0.7065 BFGS: 341 17:25:19 -1284.462683 0.7027 BFGS: 342 17:25:20 -1284.552207 0.6989 BFGS: 343 17:25:20 -1284.641863 0.6950 BFGS: 344 17:25:20 -1284.731672 0.6912 BFGS: 345 17:25:21 -1284.821656 0.6873 BFGS: 346 17:25:22 -1284.911834 0.6834 BFGS: 347 17:25:22 -1285.002229 0.6795 BFGS: 348 17:25:23 -1285.092859 0.6756 BFGS: 349 17:25:23 -1285.183746 0.6717 BFGS: 350 17:25:24 -1285.274909 0.6678 BFGS: 351 17:25:24 -1285.366369 0.6639 BFGS: 352 17:25:24 -1285.458145 0.6599 BFGS: 353 17:25:25 -1285.550255 0.6560 BFGS: 354 17:25:25 -1285.642721 0.6520 BFGS: 355 17:25:26 -1285.735561 0.6480 BFGS: 356 17:25:26 -1285.828793 0.6440 BFGS: 357 17:25:27 -1285.922438 0.6401 BFGS: 358 17:25:28 -1286.016515 0.6361 BFGS: 359 17:25:28 -1286.111042 0.6320 BFGS: 360 17:25:28 -1286.206040 0.6280 BFGS: 361 17:25:29 -1286.301527 0.6240 BFGS: 362 17:25:30 -1286.397524 0.6200 BFGS: 363 17:25:30 -1286.494050 0.6160 BFGS: 364 17:25:31 -1286.591125 0.6119 BFGS: 365 17:25:31 -1286.688770 0.6079 BFGS: 366 17:25:32 -1286.787005 0.6038 BFGS: 367 17:25:32 -1286.885851 0.5998 BFGS: 368 17:25:33 -1286.985329 0.5957 BFGS: 369 17:25:33 -1287.085460 0.5916 BFGS: 370 17:25:34 -1287.186267 0.5876 BFGS: 371 17:25:34 -1287.287773 0.5835 BFGS: 372 17:25:35 -1287.389999 0.5794 BFGS: 373 17:25:35 -1287.492970 0.5754 BFGS: 374 17:25:36 -1287.596711 0.5713 BFGS: 375 17:25:36 -1287.701245 0.5672 BFGS: 376 17:25:37 -1287.806600 0.5631 BFGS: 377 17:25:37 -1287.912799 0.5590 BFGS: 378 17:25:37 -1288.019873 0.5550 BFGS: 379 17:25:38 -1288.127847 0.5509 BFGS: 380 17:25:38 -1288.236753 0.5468 BFGS: 381 17:25:39 -1288.346619 0.5427 BFGS: 382 17:25:40 -1288.457479 0.5387 BFGS: 383 17:25:40 -1288.569364 0.5346 BFGS: 384 17:25:40 -1288.682310 0.5305 BFGS: 385 17:25:41 -1288.796350 0.5265 BFGS: 386 17:25:41 -1288.911526 0.5224 BFGS: 387 17:25:41 -1289.027871 0.5184 BFGS: 388 17:25:42 -1289.145432 0.5143 BFGS: 389 17:25:42 -1289.264247 0.5103 BFGS: 390 17:25:43 -1289.384365 0.5063 BFGS: 391 17:25:43 -1289.505830 0.5023 BFGS: 392 17:25:44 -1289.628697 0.4983 BFGS: 393 17:25:44 -1289.753012 0.4943 BFGS: 394 17:25:45 -1289.878839 0.4903 BFGS: 395 17:25:45 -1290.006229 0.4863 BFGS: 396 17:25:45 -1290.135253 0.4824 BFGS: 397 17:25:46 -1290.265967 0.4785 BFGS: 398 17:25:46 -1290.398453 0.4746 BFGS: 399 17:25:47 -1290.532772 0.4707 BFGS: 400 17:25:47 -1290.669019 0.4668 BFGS: 401 17:25:48 -1290.807257 0.4630 BFGS: 402 17:25:48 -1290.947599 0.4592 BFGS: 403 17:25:48 -1291.090110 0.4554 BFGS: 404 17:25:49 -1291.234924 0.4517 BFGS: 405 17:25:49 -1291.382105 0.4480 BFGS: 406 17:25:50 -1291.531811 0.4443 BFGS: 407 17:25:50 -1291.684100 0.4407 BFGS: 408 17:25:51 -1291.839164 0.4372 BFGS: 409 17:25:51 -1291.997039 0.4337 BFGS: 410 17:25:51 -1292.157961 0.4303 BFGS: 411 17:25:52 -1292.321923 0.4269 BFGS: 412 17:25:52 -1292.489221 0.4236 BFGS: 413 17:25:52 -1292.659757 0.4204 BFGS: 414 17:25:53 -1292.833914 0.4174 BFGS: 415 17:25:53 -1293.011420 0.4144 BFGS: 416 17:25:54 -1293.192783 0.4116 BFGS: 417 17:25:54 -1293.377402 0.4089 BFGS: 418 17:25:55 -1293.565975 0.4064 BFGS: 419 17:25:55 -1293.757278 0.4040 BFGS: 420 17:25:55 -1293.952323 0.4019 BFGS: 421 17:25:56 -1294.148702 0.4000 BFGS: 422 17:25:56 -1294.347998 0.3985 BFGS: 423 17:25:56 -1294.545564 0.3972 BFGS: 424 17:25:56 -1294.744135 0.3962 BFGS: 425 17:25:57 -1294.934990 0.3957 BFGS: 426 17:25:57 -1295.123357 0.3956 BFGS: 427 17:25:57 -1295.293990 0.3958 BFGS: 428 17:25:58 -1295.718192 1.0805 BFGS: 429 17:25:58 -1296.350387 1.6074 BFGS: 430 17:25:59 -1296.963232 1.8619 BFGS: 431 17:25:59 -1297.539873 1.9854 BFGS: 432 17:25:59 -1298.076351 2.0344 BFGS: 433 17:26:00 -1298.581792 2.0402 BFGS: 434 17:26:00 -1299.039992 2.0290 BFGS: 435 17:26:01 -1299.518275 1.9895 BFGS: 436 17:26:01 -1299.969748 1.9420 BFGS: 437 17:26:01 -1300.505823 1.8486 BFGS: 438 17:26:02 -1301.040422 1.7425 BFGS: 439 17:26:02 -1301.693972 1.5692 BFGS: 440 17:26:03 -1302.377818 1.3578 BFGS: 441 17:26:03 -1303.161957 1.0561 BFGS: 442 17:26:04 -1303.868743 0.7230 BFGS: 443 17:26:04 -1304.452813 0.4341 BFGS: 444 17:26:04 -1304.628630 0.4358 BFGS: 445 17:26:05 -1304.651491 0.4360 BFGS: 446 17:26:05 -1304.662803 0.4348 BFGS: 447 17:26:06 -1304.668945 0.4376 BFGS: 448 17:26:06 -1304.672696 0.4380 BFGS: 449 17:26:07 -1304.674037 0.4383 BFGS: 450 17:26:07 -1304.676688 0.4386 BFGS: 451 17:26:07 -1304.681696 0.4387 BFGS: 452 17:26:08 -1304.692015 0.4378 BFGS: 453 17:26:08 -1304.708464 0.4351 BFGS: 454 17:26:09 -1304.728971 0.4299 BFGS: 455 17:26:09 -1304.749486 0.4235 BFGS: 456 17:26:10 -1304.772391 0.4167 BFGS: 457 17:26:10 -1304.810182 0.4072 BFGS: 458 17:26:10 -1304.856307 0.3985 BFGS: 459 17:26:11 -1304.905233 0.3910 BFGS: 460 17:26:11 -1304.956315 0.3842 BFGS: 461 17:26:11 -1305.008936 0.3779 BFGS: 462 17:26:12 -1305.062656 0.3719 BFGS: 463 17:26:12 -1305.117158 0.3660 BFGS: 464 17:26:13 -1305.172199 0.3603 BFGS: 465 17:26:13 -1305.227583 0.3547 BFGS: 466 17:26:14 -1305.283147 0.3500 BFGS: 467 17:26:14 -1305.338748 0.3500 BFGS: 468 17:26:14 -1305.394264 0.3491 BFGS: 469 17:26:15 -1305.449584 0.3475 BFGS: 470 17:26:15 -1305.504609 0.3453 BFGS: 471 17:26:16 -1305.559254 0.3425 BFGS: 472 17:26:16 -1305.613442 0.3393 BFGS: 473 17:26:16 -1305.667105 0.3357 BFGS: 474 17:26:17 -1305.720184 0.3317 BFGS: 475 17:26:17 -1305.772626 0.3275 BFGS: 476 17:26:17 -1305.824387 0.3230 BFGS: 477 17:26:18 -1305.875427 0.3183 BFGS: 478 17:26:18 -1305.925712 0.3134 BFGS: 479 17:26:19 -1305.975213 0.3084 BFGS: 480 17:26:19 -1306.023903 0.3032 BFGS: 481 17:26:19 -1306.071762 0.2980 BFGS: 482 17:26:20 -1306.118770 0.2926 BFGS: 483 17:26:20 -1306.164911 0.2871 BFGS: 484 17:26:20 -1306.210171 0.2815 BFGS: 485 17:26:21 -1306.254536 0.2759 BFGS: 486 17:26:21 -1306.297997 0.2702 BFGS: 487 17:26:22 -1306.340543 0.2645 BFGS: 488 17:26:22 -1306.382167 0.2587 BFGS: 489 17:26:22 -1306.422859 0.2528 BFGS: 490 17:26:23 -1306.462614 0.2469 BFGS: 491 17:26:23 -1306.501425 0.2410 BFGS: 492 17:26:24 -1306.539287 0.2351 BFGS: 493 17:26:24 -1306.576194 0.2291 BFGS: 494 17:26:25 -1306.612141 0.2230 BFGS: 495 17:26:25 -1306.647125 0.2170 BFGS: 496 17:26:25 -1306.681139 0.2109 BFGS: 497 17:26:26 -1306.714182 0.2048 BFGS: 498 17:26:26 -1306.746248 0.1987 BFGS: 499 17:26:26 -1306.777334 0.1925 BFGS: 500 17:26:27 -1306.807436 0.1864 BFGS: 501 17:26:27 -1306.836550 0.1802 BFGS: 502 17:26:27 -1306.864674 0.1739 BFGS: 503 17:26:28 -1306.891804 0.1677 BFGS: 504 17:26:28 -1306.917936 0.1614 BFGS: 505 17:26:29 -1306.943068 0.1552 BFGS: 506 17:26:29 -1306.967195 0.1488 BFGS: 507 17:26:30 -1306.990315 0.1425 BFGS: 508 17:26:30 -1307.012425 0.1362 BFGS: 509 17:26:30 -1307.033522 0.1298 BFGS: 510 17:26:31 -1307.053601 0.1234 BFGS: 511 17:26:31 -1307.072661 0.1170 BFGS: 512 17:26:32 -1307.090698 0.1105 BFGS: 513 17:26:32 -1307.107708 0.1041 BFGS: 514 17:26:32 -1307.123689 0.0976 BFGS: 515 17:26:33 -1307.138638 0.0911 BFGS: 516 17:26:33 -1307.152551 0.0846 BFGS: 517 17:26:34 -1307.165425 0.0780 BFGS: 518 17:26:34 -1307.177257 0.0715 BFGS: 519 17:26:34 -1307.188045 0.0649 BFGS: 520 17:26:34 -1307.197784 0.0583 BFGS: 521 17:26:35 -1307.206472 0.0517 BFGS: 522 17:26:35 -1307.214106 0.0450 BFGS: 523 17:26:36 -1307.220682 0.0383 BFGS: 524 17:26:36 -1307.226197 0.0316 BFGS: 525 17:26:37 -1307.230648 0.0249 BFGS: 526 17:26:37 -1307.234031 0.0182 BFGS: 527 17:26:38 -1307.236344 0.0114 BFGS: 528 17:26:38 -1307.237582 0.0046 BFGS: 529 17:26:39 -1307.237809 0.0002 BFGS: 530 17:26:39 -1307.237809 0.0001 BFGS: 531 17:26:39 -1307.237809 0.0000 BFGS: 532 17:26:40 -1307.237809 0.0000 BFGS: 533 17:26:40 -1307.237809 0.0000 BFGS: 534 17:26:41 -1307.237809 0.0000 BFGS: 535 17:26:41 -1307.237809 0.0000 BFGS: 536 17:26:42 -1307.237809 0.0000 BFGS: 537 17:26:42 -1307.237809 0.0000 Minimization converged after 537 steps. Maximum force component: 9.311481638716016e-09 eV/Angstrom Maximum stress component: 5.6102081525040206e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.66026609e-02 8.31766658e-01] [2.81097482e-35 9.43397339e-01 8.31766658e-01] [0.00000000e+00 5.66026609e-02 1.68233342e-01] [1.37774572e-35 9.43397339e-01 1.68233342e-01] [8.31766658e-01 1.00000000e+00 5.66026609e-02] [8.31766658e-01 1.00000000e+00 9.43397339e-01] [1.68233342e-01 1.00000000e+00 5.66026609e-02] [1.68233342e-01 1.00000000e+00 9.43397339e-01] [5.66026609e-02 8.31766658e-01 0.00000000e+00] [9.43397339e-01 8.31766658e-01 2.42131633e-35] [5.66026609e-02 1.68233342e-01 0.00000000e+00] [9.43397339e-01 1.68233342e-01 1.47354647e-35] [1.21876140e-35 5.56602661e-01 3.31766658e-01] [3.58006410e-35 4.43397339e-01 3.31766658e-01] [0.00000000e+00 5.56602661e-01 6.68233342e-01] [7.55628839e-35 4.43397339e-01 6.68233342e-01] [8.31766658e-01 5.00000000e-01 5.56602661e-01] [8.31766658e-01 5.00000000e-01 4.43397339e-01] [1.68233342e-01 5.00000000e-01 5.56602661e-01] [1.68233342e-01 5.00000000e-01 4.43397339e-01] [5.66026609e-02 3.31766658e-01 5.00000000e-01] [9.43397339e-01 3.31766658e-01 5.00000000e-01] [5.66026609e-02 6.68233342e-01 5.00000000e-01] [9.43397339e-01 6.68233342e-01 5.00000000e-01] [5.00000000e-01 5.66026609e-02 3.31766658e-01] [5.00000000e-01 9.43397339e-01 3.31766658e-01] [5.00000000e-01 5.66026609e-02 6.68233342e-01] [5.00000000e-01 9.43397339e-01 6.68233342e-01] [3.31766658e-01 1.00000000e+00 5.56602661e-01] [3.31766658e-01 1.00000000e+00 4.43397339e-01] [6.68233342e-01 1.00000000e+00 5.56602661e-01] [6.68233342e-01 1.00000000e+00 4.43397339e-01] [5.56602661e-01 8.31766658e-01 5.00000000e-01] [4.43397339e-01 8.31766658e-01 5.00000000e-01] [5.56602661e-01 1.68233342e-01 5.00000000e-01] [4.43397339e-01 1.68233342e-01 5.00000000e-01] [5.00000000e-01 5.56602661e-01 8.31766658e-01] [5.00000000e-01 4.43397339e-01 8.31766658e-01] [5.00000000e-01 5.56602661e-01 1.68233342e-01] [5.00000000e-01 4.43397339e-01 1.68233342e-01] [3.31766658e-01 5.00000000e-01 5.66026609e-02] [3.31766658e-01 5.00000000e-01 9.43397339e-01] [6.68233342e-01 5.00000000e-01 5.66026609e-02] [6.68233342e-01 5.00000000e-01 9.43397339e-01] [5.56602661e-01 3.31766658e-01 0.00000000e+00] [4.43397339e-01 3.31766658e-01 2.49326606e-35] [5.56602661e-01 6.68233342e-01 0.00000000e+00] [4.43397339e-01 6.68233342e-01 1.57408492e-35] [6.00899286e-01 7.56575929e-01 5.92369627e-01] [3.99100714e-01 2.43424071e-01 5.92369627e-01] [3.99100714e-01 7.56575929e-01 4.07630373e-01] [6.00899286e-01 2.43424071e-01 4.07630373e-01] [5.92369627e-01 6.00899286e-01 7.56575929e-01] [5.92369627e-01 3.99100714e-01 2.43424071e-01] [4.07630373e-01 3.99100714e-01 7.56575929e-01] [4.07630373e-01 6.00899286e-01 2.43424071e-01] [7.56575929e-01 5.92369627e-01 6.00899286e-01] [2.43424071e-01 5.92369627e-01 3.99100714e-01] [7.56575929e-01 4.07630373e-01 3.99100714e-01] [2.43424071e-01 4.07630373e-01 6.00899286e-01] [6.00899286e-01 2.56575929e-01 9.23696265e-02] [3.99100714e-01 7.43424071e-01 9.23696265e-02] [3.99100714e-01 2.56575929e-01 9.07630373e-01] [6.00899286e-01 7.43424071e-01 9.07630373e-01] [5.92369627e-01 1.00899286e-01 2.56575929e-01] [5.92369627e-01 8.99100714e-01 7.43424071e-01] [4.07630373e-01 8.99100714e-01 2.56575929e-01] [4.07630373e-01 1.00899286e-01 7.43424071e-01] [7.56575929e-01 9.23696265e-02 1.00899286e-01] [2.43424071e-01 9.23696265e-02 8.99100714e-01] [7.56575929e-01 9.07630373e-01 8.99100714e-01] [2.43424071e-01 9.07630373e-01 1.00899286e-01] [1.00899286e-01 7.56575929e-01 9.23696265e-02] [8.99100714e-01 2.43424071e-01 9.23696265e-02] [8.99100714e-01 7.56575929e-01 9.07630373e-01] [1.00899286e-01 2.43424071e-01 9.07630373e-01] 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[-4.12475624e-09 3.54712417e-10 8.35477437e-09] [ 4.12475624e-09 3.54712417e-10 -8.35477437e-09] [-8.35477437e-09 -4.12475624e-09 -3.54712417e-10] [ 8.35477437e-09 4.12475624e-09 -3.54712417e-10] [ 8.35477437e-09 -4.12475624e-09 3.54712417e-10] [-8.35477437e-09 4.12475624e-09 3.54712417e-10] [-3.54712417e-10 -8.35477437e-09 -4.12475624e-09] [-3.54712417e-10 8.35477437e-09 4.12475624e-09] [ 3.54712417e-10 8.35477437e-09 -4.12475624e-09] [ 3.54712417e-10 -8.35477437e-09 4.12475624e-09] [-4.12475624e-09 -3.54712417e-10 -8.35477437e-09] [ 4.12475624e-09 -3.54712417e-10 8.35477437e-09] [-4.12475624e-09 3.54712417e-10 8.35477437e-09] [ 4.12475624e-09 3.54712417e-10 -8.35477437e-09] [ 8.35477437e-09 4.12475624e-09 3.54712417e-10] [-8.35477437e-09 -4.12475624e-09 3.54712417e-10] [-8.35477437e-09 4.12475624e-09 -3.54712417e-10] [ 8.35477437e-09 -4.12475624e-09 -3.54712417e-10] [ 3.54712417e-10 8.35477437e-09 4.12475624e-09] [ 3.54712417e-10 -8.35477437e-09 -4.12475624e-09] [-3.54712417e-10 -8.35477437e-09 4.12475624e-09] [-3.54712417e-10 8.35477437e-09 -4.12475624e-09] [ 4.12475624e-09 3.54712417e-10 8.35477437e-09] [-4.12475624e-09 3.54712417e-10 -8.35477437e-09] [ 4.12475624e-09 -3.54712417e-10 -8.35477437e-09] [-4.12475624e-09 -3.54712417e-10 8.35477437e-09] [ 8.35477437e-09 4.12475624e-09 3.54712417e-10] [-8.35477437e-09 -4.12475624e-09 3.54712417e-10] [-8.35477437e-09 4.12475624e-09 -3.54712417e-10] [ 8.35477437e-09 -4.12475624e-09 -3.54712417e-10] [ 3.54712417e-10 8.35477437e-09 4.12475624e-09] [ 3.54712417e-10 -8.35477437e-09 -4.12475624e-09] [-3.54712417e-10 -8.35477437e-09 4.12475624e-09] [-3.54712417e-10 8.35477437e-09 -4.12475624e-09] [ 4.12475624e-09 3.54712417e-10 8.35477437e-09] [-4.12475624e-09 3.54712417e-10 -8.35477437e-09] [ 4.12475624e-09 -3.54712417e-10 -8.35477437e-09] [-4.12475624e-09 -3.54712417e-10 8.35477437e-09] [ 8.35477437e-09 4.12475624e-09 3.54712417e-10] [-8.35477437e-09 -4.12475624e-09 3.54712417e-10] [-8.35477437e-09 4.12475624e-09 -3.54712417e-10] [ 8.35477437e-09 -4.12475624e-09 -3.54712417e-10] [ 3.54712417e-10 8.35477437e-09 4.12475624e-09] [ 3.54712417e-10 -8.35477437e-09 -4.12475624e-09] [-3.54712417e-10 -8.35477437e-09 4.12475624e-09] [-3.54712417e-10 8.35477437e-09 -4.12475624e-09] [ 4.12475624e-09 3.54712417e-10 8.35477437e-09] [-4.12475624e-09 3.54712417e-10 -8.35477437e-09] [ 4.12475624e-09 -3.54712417e-10 -8.35477437e-09] [-4.12475624e-09 -3.54712417e-10 8.35477437e-09] [ 8.35477437e-09 4.12475624e-09 3.54712417e-10] [-8.35477437e-09 -4.12475624e-09 3.54712417e-10] [-8.35477437e-09 4.12475624e-09 -3.54712417e-10] [ 8.35477437e-09 -4.12475624e-09 -3.54712417e-10] [ 3.54712417e-10 8.35477437e-09 4.12475624e-09] [ 3.54712417e-10 -8.35477437e-09 -4.12475624e-09] [-3.54712417e-10 -8.35477437e-09 4.12475624e-09] [-3.54712417e-10 8.35477437e-09 -4.12475624e-09] [ 4.12475624e-09 3.54712417e-10 8.35477437e-09] [-4.12475624e-09 3.54712417e-10 -8.35477437e-09] [ 4.12475624e-09 -3.54712417e-10 -8.35477437e-09] [-4.12475624e-09 -3.54712417e-10 8.35477437e-09] [ 9.31148164e-09 3.74613958e-09 3.39335215e-09] [-9.31148164e-09 -3.74613958e-09 3.39335215e-09] [-9.31148164e-09 3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 -3.74613958e-09 -3.39335215e-09] [ 3.39335215e-09 9.31148164e-09 3.74613958e-09] [ 3.39335215e-09 -9.31148164e-09 -3.74613958e-09] [-3.39335215e-09 -9.31148164e-09 3.74613958e-09] [-3.39335215e-09 9.31148164e-09 -3.74613958e-09] [ 3.74613958e-09 3.39335215e-09 9.31148164e-09] [-3.74613958e-09 3.39335215e-09 -9.31148164e-09] [ 3.74613958e-09 -3.39335215e-09 -9.31148164e-09] [-3.74613958e-09 -3.39335215e-09 9.31148164e-09] [ 9.31148164e-09 3.74613958e-09 3.39335215e-09] [-9.31148164e-09 -3.74613958e-09 3.39335215e-09] [-9.31148164e-09 3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 -3.74613958e-09 -3.39335215e-09] [ 3.39335215e-09 9.31148164e-09 3.74613958e-09] [ 3.39335215e-09 -9.31148164e-09 -3.74613958e-09] [-3.39335215e-09 -9.31148164e-09 3.74613958e-09] [-3.39335215e-09 9.31148164e-09 -3.74613958e-09] [ 3.74613958e-09 3.39335215e-09 9.31148164e-09] [-3.74613958e-09 3.39335215e-09 -9.31148164e-09] [ 3.74613958e-09 -3.39335215e-09 -9.31148164e-09] [-3.74613958e-09 -3.39335215e-09 9.31148164e-09] [ 9.31148164e-09 3.74613958e-09 3.39335215e-09] [-9.31148164e-09 -3.74613958e-09 3.39335215e-09] [-9.31148164e-09 3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 -3.74613958e-09 -3.39335215e-09] [ 3.39335215e-09 9.31148164e-09 3.74613958e-09] [ 3.39335215e-09 -9.31148164e-09 -3.74613958e-09] [-3.39335215e-09 -9.31148164e-09 3.74613958e-09] [-3.39335215e-09 9.31148164e-09 -3.74613958e-09] [ 3.74613958e-09 3.39335215e-09 9.31148164e-09] [-3.74613958e-09 3.39335215e-09 -9.31148164e-09] [ 3.74613958e-09 -3.39335215e-09 -9.31148164e-09] [-3.74613958e-09 -3.39335215e-09 9.31148164e-09] [ 9.31148164e-09 3.74613958e-09 3.39335215e-09] [-9.31148164e-09 -3.74613958e-09 3.39335215e-09] [-9.31148164e-09 3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 -3.74613958e-09 -3.39335215e-09] [ 3.39335215e-09 9.31148164e-09 3.74613958e-09] [ 3.39335215e-09 -9.31148164e-09 -3.74613958e-09] [-3.39335215e-09 -9.31148164e-09 3.74613958e-09] [-3.39335215e-09 9.31148164e-09 -3.74613958e-09] [ 3.74613958e-09 3.39335215e-09 9.31148164e-09] [-3.74613958e-09 3.39335215e-09 -9.31148164e-09] [ 3.74613958e-09 -3.39335215e-09 -9.31148164e-09] [-3.74613958e-09 -3.39335215e-09 9.31148164e-09] [-9.31148164e-09 -3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 -3.74613958e-09 3.39335215e-09] [-9.31148164e-09 3.74613958e-09 3.39335215e-09] [-3.39335215e-09 -9.31148164e-09 -3.74613958e-09] [-3.39335215e-09 9.31148164e-09 3.74613958e-09] [ 3.39335215e-09 9.31148164e-09 -3.74613958e-09] [ 3.39335215e-09 -9.31148164e-09 3.74613958e-09] [-3.74613958e-09 -3.39335215e-09 -9.31148164e-09] [ 3.74613958e-09 -3.39335215e-09 9.31148164e-09] [-3.74613958e-09 3.39335215e-09 9.31148164e-09] [ 3.74613958e-09 3.39335215e-09 -9.31148164e-09] [-9.31148164e-09 -3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 -3.74613958e-09 3.39335215e-09] [-9.31148164e-09 3.74613958e-09 3.39335215e-09] [-3.39335215e-09 -9.31148164e-09 -3.74613958e-09] [-3.39335215e-09 9.31148164e-09 3.74613958e-09] [ 3.39335215e-09 9.31148164e-09 -3.74613958e-09] [ 3.39335215e-09 -9.31148164e-09 3.74613958e-09] [-3.74613958e-09 -3.39335215e-09 -9.31148164e-09] [ 3.74613958e-09 -3.39335215e-09 9.31148164e-09] [-3.74613958e-09 3.39335215e-09 9.31148164e-09] [ 3.74613958e-09 3.39335215e-09 -9.31148164e-09] [-9.31148164e-09 -3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 -3.74613958e-09 3.39335215e-09] [-9.31148164e-09 3.74613958e-09 3.39335215e-09] [-3.39335215e-09 -9.31148164e-09 -3.74613958e-09] [-3.39335215e-09 9.31148164e-09 3.74613958e-09] [ 3.39335215e-09 9.31148164e-09 -3.74613958e-09] [ 3.39335215e-09 -9.31148164e-09 3.74613958e-09] [-3.74613958e-09 -3.39335215e-09 -9.31148164e-09] [ 3.74613958e-09 -3.39335215e-09 9.31148164e-09] [-3.74613958e-09 3.39335215e-09 9.31148164e-09] [ 3.74613958e-09 3.39335215e-09 -9.31148164e-09] [-9.31148164e-09 -3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 -3.74613958e-09 3.39335215e-09] [-9.31148164e-09 3.74613958e-09 3.39335215e-09] [-3.39335215e-09 -9.31148164e-09 -3.74613958e-09] [-3.39335215e-09 9.31148164e-09 3.74613958e-09] [ 3.39335215e-09 9.31148164e-09 -3.74613958e-09] [ 3.39335215e-09 -9.31148164e-09 3.74613958e-09] [-3.74613958e-09 -3.39335215e-09 -9.31148164e-09] [ 3.74613958e-09 -3.39335215e-09 9.31148164e-09] [-3.74613958e-09 3.39335215e-09 9.31148164e-09] [ 3.74613958e-09 3.39335215e-09 -9.31148164e-09]] stress = [ 5.61020815e-11 5.61020815e-11 5.61020815e-11 0.00000000e+00 0.00000000e+00 -3.68090434e-34] energy per atom = -5.446824203497972 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0