element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_65_ehnopq2r_gopr Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.9729', '0.75999979', '0.40039741', '0.7313336', '0.82631928', '0.78368714', '0.2456277', '0.78028656', '0.17541145', '0.85088729', '0.29483481', '0.18054065', '0.40976881', '0.8271807', '0.70205104', '0.90283408', '0.77766497', '0.3984943', '0.40905487', '0.25170356', '0.86964889', '0.73249458', '0.17602802', '0.91769339', '0.80116456', '0.29383603'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.82631928 0. 0.5 ] [0. 0.78368714 0.2456277 ] [0.78028656 0. 0.17541145] [0.68054065 0.90976881 0. ] [0.40283408 0.27766497 0.5 ] [0.8984943 0.90905487 0.25170356] [0.36964889 0.23249458 0.17602802] [0.7313336 0. 0. ] [0.85088729 0. 0.29483481] [0.3271807 0.20205104 0. ] [0.41769339 0.30116456 0.29383603]] spacegroup = 65 cell = [[18.9729, 0, 0], [0, 14.4194, 0], [0, 0, 7.5967]] ========================================= Step Time Energy fmax BFGS: 0 16:14:10 -437.391337 22.9136 BFGS: 1 16:14:11 -480.489007 19.9632 BFGS: 2 16:14:12 -524.485891 16.5937 BFGS: 3 16:14:13 -568.133733 17.4565 BFGS: 4 16:14:14 -602.413151 15.4115 BFGS: 5 16:14:15 -629.882627 12.5289 BFGS: 6 16:14:16 -655.488521 12.9696 BFGS: 7 16:14:17 -673.026491 10.1629 BFGS: 8 16:14:18 -687.118209 7.6666 BFGS: 9 16:14:19 -698.961951 5.8286 BFGS: 10 16:14:20 -708.886363 5.7799 BFGS: 11 16:14:21 -714.619087 3.0250 BFGS: 12 16:14:22 -718.880775 3.6863 BFGS: 13 16:14:23 -721.605952 4.9212 BFGS: 14 16:14:25 -723.820745 5.5339 BFGS: 15 16:14:26 -725.902488 5.9300 BFGS: 16 16:14:27 -728.012579 6.1867 BFGS: 17 16:14:28 -730.123505 6.3451 BFGS: 18 16:14:29 -732.221948 6.4230 BFGS: 19 16:14:30 -734.300158 6.4328 BFGS: 20 16:14:31 -736.349590 6.3830 BFGS: 21 16:14:32 -738.365920 6.2820 BFGS: 22 16:14:33 -740.353006 6.1437 BFGS: 23 16:14:35 -742.317529 5.9856 BFGS: 24 16:14:36 -744.266037 5.8178 BFGS: 25 16:14:37 -746.210145 5.6501 BFGS: 26 16:14:38 -748.152002 5.4870 BFGS: 27 16:14:39 -750.103530 5.3991 BFGS: 28 16:14:40 -752.065154 5.3825 BFGS: 29 16:14:41 -754.042908 5.3597 BFGS: 30 16:14:42 -756.036079 5.3374 BFGS: 31 16:14:43 -758.043610 5.3117 BFGS: 32 16:14:45 -760.065184 5.2819 BFGS: 33 16:14:46 -762.099220 5.2502 BFGS: 34 16:14:47 -764.145340 5.2112 BFGS: 35 16:14:48 -766.202560 5.1681 BFGS: 36 16:14:49 -768.261836 5.1200 BFGS: 37 16:14:50 -770.326604 5.0651 BFGS: 38 16:14:51 -772.392654 5.2291 BFGS: 39 16:14:52 -774.460633 5.4274 BFGS: 40 16:14:53 -776.531046 5.6442 BFGS: 41 16:14:54 -778.617997 5.8416 BFGS: 42 16:14:55 -780.729974 6.0544 BFGS: 43 16:14:56 -782.945051 6.2619 BFGS: 44 16:14:58 -785.322104 6.4852 BFGS: 45 16:14:59 -788.031023 6.7098 BFGS: 46 16:15:00 -791.242490 6.9612 BFGS: 47 16:15:01 -795.297715 8.2091 BFGS: 48 16:15:02 -800.187228 8.9680 BFGS: 49 16:15:03 -805.530666 10.1249 BFGS: 50 16:15:04 -812.378591 11.2448 BFGS: 51 16:15:05 -821.403830 11.2722 BFGS: 52 16:15:06 -826.901740 14.8852 BFGS: 53 16:15:08 -832.901401 18.3451 BFGS: 54 16:15:09 -837.194444 11.6550 BFGS: 55 16:15:10 -840.842883 10.6190 BFGS: 56 16:15:11 -844.111476 9.0066 BFGS: 57 16:15:12 -847.340278 8.3424 BFGS: 58 16:15:13 -850.539885 7.6824 BFGS: 59 16:15:15 -853.926594 7.3690 BFGS: 60 16:15:16 -857.623358 7.1123 BFGS: 61 16:15:17 -861.899202 7.0948 BFGS: 62 16:15:18 -866.873512 7.2968 BFGS: 63 16:15:19 -872.927228 7.3443 BFGS: 64 16:15:20 -879.932153 8.9483 BFGS: 65 16:15:21 -886.393979 12.6352 BFGS: 66 16:15:23 -894.588805 15.3946 BFGS: 67 16:15:24 -906.796656 16.5846 BFGS: 68 16:15:25 -920.749748 17.3147 BFGS: 69 16:15:26 -935.496413 16.1075 BFGS: 70 16:15:27 -946.828045 9.4985 BFGS: 71 16:15:28 -950.648983 8.8603 BFGS: 72 16:15:29 -953.854700 8.4587 BFGS: 73 16:15:30 -956.895220 8.5032 BFGS: 74 16:15:32 -959.820791 8.7103 BFGS: 75 16:15:33 -962.627243 9.0584 BFGS: 76 16:15:34 -965.301427 9.8359 BFGS: 77 16:15:35 -967.865821 10.7222 BFGS: 78 16:15:37 -970.372685 11.4796 BFGS: 79 16:15:38 -972.862653 12.1132 BFGS: 80 16:15:39 -975.373265 12.6312 BFGS: 81 16:15:40 -977.939333 13.0466 BFGS: 82 16:15:41 -980.582595 13.3584 BFGS: 83 16:15:42 -983.320122 13.5757 BFGS: 84 16:15:44 -986.161799 13.7017 BFGS: 85 16:15:45 -989.091484 13.7352 BFGS: 86 16:15:46 -992.085266 13.6696 BFGS: 87 16:15:47 -995.083909 13.4636 BFGS: 88 16:15:48 -998.014268 13.0722 BFGS: 89 16:15:49 -1000.808765 12.4934 BFGS: 90 16:15:50 -1003.333700 11.8229 BFGS: 91 16:15:52 -1005.583197 11.1492 BFGS: 92 16:15:53 -1007.603180 10.5025 BFGS: 93 16:15:55 -1009.450767 9.9106 BFGS: 94 16:15:56 -1011.176869 9.3719 BFGS: 95 16:15:57 -1012.814709 8.8803 BFGS: 96 16:15:59 -1014.390000 8.4351 BFGS: 97 16:16:00 -1015.917926 8.1154 BFGS: 98 16:16:02 -1017.408159 8.1536 BFGS: 99 16:16:03 -1018.866415 8.1511 BFGS: 100 16:16:04 -1020.295976 8.1100 BFGS: 101 16:16:05 -1021.698924 8.0335 BFGS: 102 16:16:06 -1023.076051 7.9219 BFGS: 103 16:16:08 -1024.425726 7.7818 BFGS: 104 16:16:09 -1025.746160 7.6126 BFGS: 105 16:16:10 -1027.041808 7.4110 BFGS: 106 16:16:12 -1028.312635 7.1829 BFGS: 107 16:16:13 -1029.707725 6.8459 BFGS: 108 16:16:14 -1031.356591 6.3883 BFGS: 109 16:16:15 -1033.126789 5.9047 BFGS: 110 16:16:17 -1034.898421 5.4077 BFGS: 111 16:16:18 -1036.623933 4.9158 BFGS: 112 16:16:19 -1038.311524 4.4067 BFGS: 113 16:16:20 -1039.920610 4.0857 BFGS: 114 16:16:22 -1041.439625 4.0719 BFGS: 115 16:16:23 -1042.880973 4.0874 BFGS: 116 16:16:25 -1044.257988 4.0984 BFGS: 117 16:16:26 -1045.589876 4.1642 BFGS: 118 16:16:27 -1046.892526 4.4809 BFGS: 119 16:16:29 -1048.159130 4.8113 BFGS: 120 16:16:30 -1049.393346 5.1464 BFGS: 121 16:16:32 -1050.594873 5.5037 BFGS: 122 16:16:33 -1051.765251 5.8672 BFGS: 123 16:16:34 -1052.903986 6.2511 BFGS: 124 16:16:36 -1054.008798 6.6383 BFGS: 125 16:16:37 -1055.080286 7.0524 BFGS: 126 16:16:39 -1056.118354 7.4676 BFGS: 127 16:16:41 -1057.131440 8.1573 BFGS: 128 16:16:42 -1058.131081 9.3993 BFGS: 129 16:16:44 -1059.141115 10.8266 BFGS: 130 16:16:46 -1060.863590 13.7732 BFGS: 131 16:16:47 -1062.681186 16.4281 BFGS: 132 16:16:48 -1064.438670 18.8557 BFGS: 133 16:16:49 -1066.043497 21.1437 BFGS: 134 16:16:51 -1067.763488 23.1906 BFGS: 135 16:16:52 -1069.551739 25.4045 BFGS: 136 16:16:53 -1071.377876 27.7251 BFGS: 137 16:16:54 -1073.133603 30.4470 BFGS: 138 16:16:56 -1074.790482 33.2161 BFGS: 139 16:16:57 -1076.495775 36.1790 BFGS: 140 16:16:58 -1078.237264 39.6855 BFGS: 141 16:17:00 -1080.113309 43.2666 BFGS: 142 16:17:01 -1081.911062 47.0427 BFGS: 143 16:17:03 -1083.615070 50.5915 BFGS: 144 16:17:04 -1085.327759 54.0159 BFGS: 145 16:17:05 -1087.136651 57.3984 BFGS: 146 16:17:06 -1089.171694 60.8419 BFGS: 147 16:17:08 -1091.256379 63.7939 BFGS: 148 16:17:09 -1093.479319 66.2921 BFGS: 149 16:17:10 -1095.584465 67.0369 BFGS: 150 16:17:12 -1097.755609 68.3322 BFGS: 151 16:17:13 -1099.811988 67.4228 BFGS: 152 16:17:14 -1101.886650 67.4252 BFGS: 153 16:17:16 -1103.906223 66.0729 BFGS: 154 16:17:17 -1105.911370 65.0778 BFGS: 155 16:17:18 -1107.889826 63.4158 BFGS: 156 16:17:19 -1109.853093 61.8704 BFGS: 157 16:17:21 -1111.797506 59.9728 BFGS: 158 16:17:22 -1113.727523 58.1589 BFGS: 159 16:17:23 -1115.637614 56.1840 BFGS: 160 16:17:24 -1117.529379 54.2969 BFGS: 161 16:17:25 -1119.390472 52.3550 BFGS: 162 16:17:26 -1121.165468 50.5881 BFGS: 163 16:17:28 -1122.871885 48.8680 BFGS: 164 16:17:29 -1124.520383 47.2940 BFGS: 165 16:17:30 -1126.122512 45.7961 BFGS: 166 16:17:32 -1127.696341 44.3954 BFGS: 167 16:17:33 -1129.253259 43.0513 BFGS: 168 16:17:34 -1130.810181 41.7949 BFGS: 169 16:17:36 -1132.390055 40.5724 BFGS: 170 16:17:37 -1134.026748 39.3891 BFGS: 171 16:17:38 -1135.792028 38.1526 BFGS: 172 16:17:39 -1137.252123 37.1695 BFGS: 173 16:17:41 -1138.763364 36.1862 BFGS: 174 16:17:42 -1140.355811 35.2149 BFGS: 175 16:17:43 -1142.046019 34.2535 BFGS: 176 16:17:45 -1143.881930 33.3120 BFGS: 177 16:17:46 -1145.954167 32.3382 BFGS: 178 16:17:48 -1148.385793 31.3146 BFGS: 179 16:17:49 -1151.343946 30.2005 BFGS: 180 16:17:50 -1155.076832 28.9263 BFGS: 181 16:17:51 -1159.936875 27.3766 BFGS: 182 16:17:53 -1166.383862 25.4231 BFGS: 183 16:17:54 -1174.359225 22.9987 BFGS: 184 16:17:56 -1183.285417 20.0665 BFGS: 185 16:17:57 -1192.257417 17.4640 BFGS: 186 16:17:58 -1197.764046 18.0004 BFGS: 187 16:17:59 -1201.969095 18.5193 BFGS: 188 16:18:01 -1206.177076 19.4293 BFGS: 189 16:18:02 -1210.711274 20.6471 BFGS: 190 16:18:04 -1216.353098 22.5914 BFGS: 191 16:18:06 -1225.659651 27.1708 BFGS: 192 16:18:07 -1230.532537 30.8084 BFGS: 193 16:18:09 -1234.295018 33.5289 BFGS: 194 16:18:10 -1237.760773 35.8825 BFGS: 195 16:18:11 -1241.129181 37.9720 BFGS: 196 16:18:12 -1244.433949 39.8996 BFGS: 197 16:18:13 -1247.834721 41.6510 BFGS: 198 16:18:15 -1251.249541 43.3596 BFGS: 199 16:18:16 -1254.999399 44.7855 BFGS: 200 16:18:17 -1258.778872 46.4398 BFGS: 201 16:18:18 -1263.585319 46.8320 BFGS: 202 16:18:20 -1267.686476 49.1018 BFGS: 203 16:18:21 -1271.313811 47.6925 BFGS: 204 16:18:22 -1274.488892 48.3134 BFGS: 205 16:18:23 -1277.167152 47.3267 BFGS: 206 16:18:24 -1279.578927 46.7952 BFGS: 207 16:18:25 -1281.771149 46.0648 BFGS: 208 16:18:27 -1283.845796 45.4626 BFGS: 209 16:18:28 -1285.800928 44.8398 BFGS: 210 16:18:29 -1287.734189 44.2884 BFGS: 211 16:18:30 -1289.599977 43.7237 BFGS: 212 16:18:32 -1291.487317 43.2040 BFGS: 213 16:18:33 -1293.340719 42.6619 BFGS: 214 16:18:34 -1295.208229 42.1422 BFGS: 215 16:18:35 -1297.060911 41.5942 BFGS: 216 16:18:37 -1298.933257 41.0445 BFGS: 217 16:18:38 -1300.773868 40.4561 BFGS: 218 16:18:39 -1302.606566 39.8587 BFGS: 219 16:18:41 -1304.395764 39.2233 BFGS: 220 16:18:42 -1306.157224 38.5774 BFGS: 221 16:18:43 -1307.863480 37.9012 BFGS: 222 16:18:44 -1309.527333 37.2212 BFGS: 223 16:18:46 -1311.130639 36.5245 BFGS: 224 16:18:47 -1312.685503 35.8335 BFGS: 225 16:18:48 -1314.182618 35.1395 BFGS: 226 16:18:50 -1315.631642 34.4578 BFGS: 227 16:18:51 -1317.033819 33.7831 BFGS: 228 16:18:52 -1318.389354 33.1211 BFGS: 229 16:18:54 -1319.721677 32.4719 BFGS: 230 16:18:55 -1320.994181 31.8294 BFGS: 231 16:18:57 -1322.329633 31.1963 BFGS: 232 16:18:58 -1323.552975 30.5432 BFGS: 233 16:18:59 -1324.958020 29.8948 BFGS: 234 16:19:01 -1326.366498 29.1860 BFGS: 235 16:19:02 -1327.772116 28.4807 BFGS: 236 16:19:03 -1329.175115 27.7630 BFGS: 237 16:19:05 -1330.575743 27.0423 BFGS: 238 16:19:06 -1331.975228 26.3137 BFGS: 239 16:19:07 -1333.375433 25.5784 BFGS: 240 16:19:08 -1334.777793 24.8341 BFGS: 241 16:19:10 -1336.184257 24.0810 BFGS: 242 16:19:11 -1337.596644 23.3167 BFGS: 243 16:19:12 -1339.017246 22.5404 BFGS: 244 16:19:14 -1340.448300 21.7500 BFGS: 245 16:19:15 -1341.892588 20.9437 BFGS: 246 16:19:16 -1343.352842 20.8825 BFGS: 247 16:19:17 -1344.832477 20.8953 BFGS: 248 16:19:18 -1346.334854 20.9161 BFGS: 249 16:19:19 -1347.862845 20.9398 BFGS: 250 16:19:20 -1349.420768 20.9684 BFGS: 251 16:19:22 -1351.013240 21.0019 BFGS: 252 16:19:23 -1352.643251 21.0400 BFGS: 253 16:19:24 -1354.314797 21.0808 BFGS: 254 16:19:25 -1356.027839 21.1287 BFGS: 255 16:19:26 -1357.783055 21.1660 BFGS: 256 16:19:27 -1359.572570 21.1997 BFGS: 257 16:19:29 -1361.394667 21.2228 BFGS: 258 16:19:30 -1363.228379 21.2313 BFGS: 259 16:19:31 -1365.075547 21.2277 BFGS: 260 16:19:32 -1366.897883 21.1923 BFGS: 261 16:19:33 -1368.714023 21.1490 BFGS: 262 16:19:34 -1370.484365 21.0793 BFGS: 263 16:19:35 -1372.232201 20.9927 BFGS: 264 16:19:36 -1373.934448 20.8933 BFGS: 265 16:19:37 -1375.602798 20.7677 BFGS: 266 16:19:39 -1377.233230 20.6297 BFGS: 267 16:19:40 -1378.832551 20.4756 BFGS: 268 16:19:41 -1380.403631 20.3103 BFGS: 269 16:19:42 -1381.951139 20.1323 BFGS: 270 16:19:43 -1383.479287 19.9459 BFGS: 271 16:19:44 -1384.991508 19.7510 BFGS: 272 16:19:45 -1386.491357 19.5514 BFGS: 273 16:19:46 -1387.981063 19.3482 BFGS: 274 16:19:47 -1389.463187 19.1450 BFGS: 275 16:19:48 -1390.938335 18.9435 BFGS: 276 16:19:49 -1392.407249 18.7465 BFGS: 277 16:19:50 -1393.870298 18.5561 BFGS: 278 16:19:51 -1395.327045 18.5305 BFGS: 279 16:19:53 -1396.776585 18.7574 BFGS: 280 16:19:54 -1398.217317 18.9835 BFGS: 281 16:19:55 -1399.647627 19.2093 BFGS: 282 16:19:56 -1401.065407 19.4323 BFGS: 283 16:19:57 -1402.468203 19.6518 BFGS: 284 16:19:58 -1403.853164 19.8674 BFGS: 285 16:19:59 -1405.217900 20.0764 BFGS: 286 16:20:00 -1406.559717 20.2789 BFGS: 287 16:20:01 -1407.876083 20.4726 BFGS: 288 16:20:02 -1409.164228 20.6570 BFGS: 289 16:20:03 -1410.421330 20.8305 BFGS: 290 16:20:05 -1411.644142 20.9923 BFGS: 291 16:20:06 -1412.829531 21.1402 BFGS: 292 16:20:07 -1413.971563 21.2732 BFGS: 293 16:20:08 -1415.065036 21.3911 BFGS: 294 16:20:09 -1416.105341 21.4924 BFGS: 295 16:20:10 -1417.087758 21.5751 BFGS: 296 16:20:11 -1418.013118 21.6422 BFGS: 297 16:20:13 -1418.882803 21.6993 BFGS: 298 16:20:14 -1419.725236 21.7548 BFGS: 299 16:20:15 -1420.553422 21.8163 BFGS: 300 16:20:16 -1421.374348 21.8802 BFGS: 301 16:20:17 -1422.190200 21.9504 BFGS: 302 16:20:18 -1423.002376 22.0228 BFGS: 303 16:20:19 -1423.810915 22.1001 BFGS: 304 16:20:20 -1424.616230 22.1791 BFGS: 305 16:20:22 -1425.418096 22.2617 BFGS: 306 16:20:23 -1426.216811 22.3456 BFGS: 307 16:20:24 -1427.012290 22.4323 BFGS: 308 16:20:25 -1427.804961 22.5202 BFGS: 309 16:20:26 -1428.595035 22.6105 BFGS: 310 16:20:27 -1429.383375 22.7020 BFGS: 311 16:20:28 -1430.165514 22.7961 BFGS: 312 16:20:29 -1430.949696 22.8906 BFGS: 313 16:20:30 -1431.736684 22.9888 BFGS: 314 16:20:31 -1432.505481 23.0809 BFGS: 315 16:20:32 -1433.283969 23.1782 BFGS: 316 16:20:33 -1434.078945 23.2856 BFGS: 317 16:20:35 -1434.896923 23.4001 BFGS: 318 16:20:36 -1435.739780 23.5254 BFGS: 319 16:20:37 -1436.620178 23.6631 BFGS: 320 16:20:38 -1437.550759 23.8205 BFGS: 321 16:20:39 -1438.549737 24.0003 BFGS: 322 16:20:40 -1439.640265 24.2132 BFGS: 323 16:20:41 -1440.843549 24.4619 BFGS: 324 16:20:42 -1442.153663 24.7440 BFGS: 325 16:20:43 -1443.510405 25.0369 BFGS: 326 16:20:45 -1444.848115 25.3191 BFGS: 327 16:20:46 -1446.139056 25.5857 BFGS: 328 16:20:47 -1447.381950 25.8376 BFGS: 329 16:20:49 -1448.581940 26.0780 BFGS: 330 16:20:50 -1449.744555 26.3076 BFGS: 331 16:20:51 -1450.880904 26.5317 BFGS: 332 16:20:53 -1451.982381 26.7412 BFGS: 333 16:20:54 -1453.058284 26.9466 BFGS: 334 16:20:54 -1454.111856 27.1399 BFGS: 335 16:20:55 -1455.146580 27.3286 BFGS: 336 16:20:57 -1456.164367 27.5079 BFGS: 337 16:20:57 -1457.163475 27.6846 BFGS: 338 16:20:59 -1458.146035 27.8464 BFGS: 339 16:21:00 -1459.112764 28.0081 BFGS: 340 16:21:01 -1460.064177 28.1550 BFGS: 341 16:21:03 -1461.000501 28.3028 BFGS: 342 16:21:04 -1461.928311 28.4374 BFGS: 343 16:21:05 -1462.836590 28.5712 BFGS: 344 16:21:07 -1463.728533 28.6916 BFGS: 345 16:21:08 -1464.604795 28.8125 BFGS: 346 16:21:09 -1465.466234 28.9200 BFGS: 347 16:21:10 -1466.312882 29.0294 BFGS: 348 16:21:11 -1467.145563 29.1252 BFGS: 349 16:21:13 -1467.963766 29.2234 BFGS: 350 16:21:14 -1468.768597 29.3083 BFGS: 351 16:21:15 -1469.559957 29.3962 BFGS: 352 16:21:17 -1470.338675 29.4701 BFGS: 353 16:21:18 -1471.104617 29.5480 BFGS: 354 16:21:19 -1471.858659 29.6112 BFGS: 355 16:21:20 -1472.600602 29.6795 BFGS: 356 16:21:21 -1473.331368 29.7321 BFGS: 357 16:21:22 -1474.050687 29.7908 BFGS: 358 16:21:23 -1474.759523 29.8332 BFGS: 359 16:21:25 -1475.457587 29.8826 BFGS: 360 16:21:26 -1476.145346 29.9167 BFGS: 361 16:21:27 -1476.823215 29.9561 BFGS: 362 16:21:28 -1477.491971 29.9808 BFGS: 363 16:21:30 -1478.151294 30.0112 BFGS: 364 16:21:31 -1478.802072 30.0273 BFGS: 365 16:21:32 -1479.444047 30.0494 BFGS: 366 16:21:34 -1480.078050 30.0576 BFGS: 367 16:21:35 -1480.703797 30.0715 BFGS: 368 16:21:36 -1481.322168 30.0728 BFGS: 369 16:21:37 -1481.932936 30.0794 BFGS: 370 16:21:38 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16:51:27 -2452.838786 10.6792 BFGS: 2379 16:51:28 -2453.094249 10.5236 BFGS: 2380 16:51:29 -2453.357291 10.3600 BFGS: 2381 16:51:30 -2453.629356 10.1675 BFGS: 2382 16:51:31 -2453.912837 9.9182 BFGS: 2383 16:51:32 -2454.210382 9.6546 BFGS: 2384 16:51:33 -2454.526426 9.2624 BFGS: 2385 16:51:34 -2454.867637 8.8929 BFGS: 2386 16:51:35 -2455.241994 8.1293 BFGS: 2387 16:51:35 -2455.682121 7.5637 BFGS: 2388 16:51:36 -2456.032459 5.6442 BFGS: 2389 16:51:37 -2456.279257 5.6515 BFGS: 2390 16:51:38 -2456.435303 4.7269 BFGS: 2391 16:51:39 -2456.546493 4.3494 BFGS: 2392 16:51:40 -2456.643319 4.0516 BFGS: 2393 16:51:41 -2456.728283 3.8216 BFGS: 2394 16:51:42 -2456.801748 3.6118 BFGS: 2395 16:51:43 -2456.864159 3.4219 BFGS: 2396 16:51:44 -2456.915842 3.2462 BFGS: 2397 16:51:45 -2456.957207 3.0644 BFGS: 2398 16:51:46 -2456.990159 2.8715 BFGS: 2399 16:51:47 -2457.018044 2.6503 BFGS: 2400 16:51:48 -2457.047701 2.3641 BFGS: 2401 16:51:49 -2457.089127 1.9866 BFGS: 2402 16:51:50 -2457.155918 1.9523 BFGS: 2403 16:51:51 -2457.253587 2.0732 BFGS: 2404 16:51:52 -2457.308936 2.1165 BFGS: 2405 16:51:53 -2457.358473 2.1344 BFGS: 2406 16:51:54 -2457.407059 2.1384 BFGS: 2407 16:51:55 -2457.455563 2.1330 BFGS: 2408 16:51:56 -2457.504119 2.1189 BFGS: 2409 16:51:57 -2457.552382 2.1009 BFGS: 2410 16:51:58 -2457.599729 2.0715 BFGS: 2411 16:51:59 -2457.645747 2.0341 BFGS: 2412 16:51:59 -2457.689636 1.9900 BFGS: 2413 16:52:00 -2457.730344 1.9403 BFGS: 2414 16:52:01 -2457.766998 1.8788 BFGS: 2415 16:52:02 -2457.798147 1.8096 BFGS: 2416 16:52:03 -2457.821926 1.7236 BFGS: 2417 16:52:04 -2457.834792 1.6089 BFGS: 2418 16:52:05 -2457.836675 1.5855 BFGS: 2419 16:52:06 -2457.839284 1.5533 BFGS: 2420 16:52:07 -2457.840071 1.5486 BFGS: 2421 16:52:08 -2457.840617 1.5515 BFGS: 2422 16:52:09 -2457.840995 1.5523 BFGS: 2423 16:52:10 -2457.841279 1.5517 BFGS: 2424 16:52:11 -2457.841487 1.5484 BFGS: 2425 16:52:12 -2457.841579 1.5445 BFGS: 2426 16:52:13 -2457.841644 1.5410 BFGS: 2427 16:52:14 -2457.841668 1.5402 BFGS: 2428 16:52:15 -2457.841709 1.5378 BFGS: 2429 16:52:16 -2457.841712 1.5380 BFGS: 2430 16:52:17 -2457.841714 1.5378 BFGS: 2431 16:52:18 -2457.841716 1.5371 BFGS: 2432 16:52:19 -2457.841719 1.5363 BFGS: 2433 16:52:20 -2457.841726 1.5348 BFGS: 2434 16:52:21 -2457.841739 1.5328 BFGS: 2435 16:52:22 -2457.841773 1.5297 BFGS: 2436 16:52:23 -2457.841854 1.5255 BFGS: 2437 16:52:23 -2457.842051 1.5198 BFGS: 2438 16:52:24 -2457.842524 1.5126 BFGS: 2439 16:52:25 -2457.843649 1.5045 BFGS: 2440 16:52:26 -2457.846297 1.4979 BFGS: 2441 16:52:27 -2457.852499 1.4931 BFGS: 2442 16:52:28 -2457.866637 1.4978 BFGS: 2443 16:52:29 -2457.900935 1.5215 BFGS: 2444 16:52:30 -2457.975846 1.7976 BFGS: 2445 16:52:31 -2458.057720 2.0846 BFGS: 2446 16:52:32 -2458.148242 2.2671 BFGS: 2447 16:52:33 -2458.244750 2.3951 BFGS: 2448 16:52:34 -2458.344883 2.4912 BFGS: 2449 16:52:34 -2458.450410 2.5667 BFGS: 2450 16:52:35 -2458.557201 2.6223 BFGS: 2451 16:52:36 -2458.664438 2.6615 BFGS: 2452 16:52:37 -2458.773236 2.6874 BFGS: 2453 16:52:38 -2458.882037 2.7013 BFGS: 2454 16:52:39 -2458.992463 2.7042 BFGS: 2455 16:52:40 -2459.102312 2.6969 BFGS: 2456 16:52:41 -2459.212138 2.6801 BFGS: 2457 16:52:42 -2459.321760 2.6546 BFGS: 2458 16:52:42 -2459.430993 2.6206 BFGS: 2459 16:52:43 -2459.539608 2.5788 BFGS: 2460 16:52:44 -2459.647487 2.5303 BFGS: 2461 16:52:45 -2459.755638 2.4738 BFGS: 2462 16:52:46 -2459.861030 2.4094 BFGS: 2463 16:52:47 -2459.964673 2.3504 BFGS: 2464 16:52:48 -2460.066176 2.3069 BFGS: 2465 16:52:49 -2460.165275 2.2541 BFGS: 2466 16:52:50 -2460.261613 2.1920 BFGS: 2467 16:52:51 -2460.354815 2.1205 BFGS: 2468 16:52:52 -2460.444495 2.0391 BFGS: 2469 16:52:52 -2460.528980 1.9509 BFGS: 2470 16:52:53 -2460.609314 1.8518 BFGS: 2471 16:52:54 -2460.685744 1.7401 BFGS: 2472 16:52:55 -2460.757018 1.6162 BFGS: 2473 16:52:56 -2460.822524 1.4793 BFGS: 2474 16:52:57 -2460.881609 1.3284 BFGS: 2475 16:52:58 -2460.933612 1.1617 BFGS: 2476 16:52:59 -2460.977797 0.9765 BFGS: 2477 16:53:00 -2461.013470 0.7685 BFGS: 2478 16:53:01 -2461.038901 0.5362 BFGS: 2479 16:53:02 -2461.053369 0.2619 BFGS: 2480 16:53:02 -2461.055933 0.1514 BFGS: 2481 16:53:03 -2461.057619 0.0696 BFGS: 2482 16:53:04 -2461.058809 0.0242 BFGS: 2483 16:53:05 -2461.058987 0.0239 BFGS: 2484 16:53:06 -2461.059012 0.0037 BFGS: 2485 16:53:07 -2461.059014 0.0018 BFGS: 2486 16:53:08 -2461.059015 0.0009 BFGS: 2487 16:53:09 -2461.059015 0.0002 BFGS: 2488 16:53:10 -2461.059015 0.0001 BFGS: 2489 16:53:11 -2461.059015 0.0000 BFGS: 2490 16:53:12 -2461.059015 0.0000 BFGS: 2491 16:53:13 -2461.059015 0.0000 BFGS: 2492 16:53:14 -2461.059015 0.0000 BFGS: 2493 16:53:14 -2461.059015 0.0000 BFGS: 2494 16:53:15 -2461.059015 0.0000 BFGS: 2495 16:53:16 -2461.059015 0.0000 BFGS: 2496 16:53:17 -2461.059015 0.0000 BFGS: 2497 16:53:18 -2461.059015 0.0000 BFGS: 2498 16:53:19 -2461.059015 0.0000 BFGS: 2499 16:53:20 -2461.059015 0.0000 BFGS: 2500 16:53:21 -2461.059015 0.0000 Minimization converged after 2500 steps. Maximum force component: 8.659255875249862e-09 eV/Angstrom Maximum stress component: 1.9231891270238497e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 3.50105356e-31] [7.50000000e-01 7.50000000e-01 1.40539143e-30] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [8.52332363e-01 8.63062715e-32 5.00000000e-01] [1.47667637e-01 0.00000000e+00 5.00000000e-01] [3.52332363e-01 5.00000000e-01 5.00000000e-01] [6.47667637e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.82145220e-01 1.89356183e-01] [0.00000000e+00 2.17854780e-01 1.89356183e-01] [1.29878458e-33 7.82145220e-01 8.10643817e-01] [0.00000000e+00 2.17854780e-01 8.10643817e-01] [5.00000000e-01 2.82145220e-01 1.89356183e-01] [5.00000000e-01 7.17854780e-01 1.89356183e-01] [5.00000000e-01 2.82145220e-01 8.10643817e-01] [5.00000000e-01 7.17854780e-01 8.10643817e-01] [8.51458235e-01 1.86453859e-38 1.06465797e-01] [1.48541765e-01 4.29551327e-36 1.06465797e-01] [1.48541765e-01 0.00000000e+00 8.93534203e-01] [8.51458235e-01 0.00000000e+00 8.93534203e-01] [3.51458235e-01 5.00000000e-01 1.06465797e-01] [6.48541765e-01 5.00000000e-01 1.06465797e-01] [6.48541765e-01 5.00000000e-01 8.93534203e-01] [3.51458235e-01 5.00000000e-01 8.93534203e-01] [6.58137459e-01 6.45602838e-01 5.68751042e-35] [3.41862541e-01 3.54397162e-01 0.00000000e+00] [3.41862541e-01 6.45602838e-01 0.00000000e+00] [6.58137459e-01 3.54397162e-01 4.51913597e-35] [1.58137459e-01 1.45602838e-01 9.15067554e-35] [8.41862541e-01 8.54397162e-01 0.00000000e+00] [8.41862541e-01 1.45602838e-01 0.00000000e+00] [1.58137459e-01 8.54397162e-01 2.61838254e-35] [4.46539386e-01 3.89112255e-01 5.00000000e-01] [5.53460614e-01 6.10887745e-01 5.00000000e-01] [5.53460614e-01 3.89112255e-01 5.00000000e-01] [4.46539386e-01 6.10887745e-01 5.00000000e-01] [9.46539386e-01 8.89112255e-01 5.00000000e-01] [5.34606139e-02 1.10887745e-01 5.00000000e-01] [5.34606139e-02 8.89112255e-01 5.00000000e-01] [9.46539386e-01 1.10887745e-01 5.00000000e-01] [9.44960057e-01 9.02340972e-01 8.49924136e-02] [5.50399434e-02 9.76590275e-02 8.49924136e-02] [5.50399434e-02 9.02340972e-01 9.15007586e-01] [9.44960057e-01 9.76590275e-02 9.15007586e-01] [4.44960057e-01 4.02340972e-01 8.49924136e-02] [5.55039943e-01 5.97659028e-01 8.49924136e-02] [5.55039943e-01 4.02340972e-01 9.15007586e-01] [4.44960057e-01 5.97659028e-01 9.15007586e-01] [5.50399434e-02 9.76590275e-02 9.15007586e-01] [9.44960057e-01 9.02340972e-01 9.15007586e-01] [9.44960057e-01 9.76590275e-02 8.49924136e-02] [5.50399434e-02 9.02340972e-01 8.49924136e-02] [5.55039943e-01 5.97659028e-01 9.15007586e-01] [4.44960057e-01 4.02340972e-01 9.15007586e-01] [4.44960057e-01 5.97659028e-01 8.49924136e-02] [5.55039943e-01 4.02340972e-01 8.49924136e-02] [3.61664905e-01 3.10542365e-01 1.66097487e-01] [6.38335095e-01 6.89457635e-01 1.66097487e-01] [6.38335095e-01 3.10542365e-01 8.33902513e-01] [3.61664905e-01 6.89457635e-01 8.33902513e-01] [8.61664905e-01 8.10542365e-01 1.66097487e-01] [1.38335095e-01 1.89457635e-01 1.66097487e-01] [1.38335095e-01 8.10542365e-01 8.33902513e-01] [8.61664905e-01 1.89457635e-01 8.33902513e-01] [6.38335095e-01 6.89457635e-01 8.33902513e-01] [3.61664905e-01 3.10542365e-01 8.33902513e-01] [3.61664905e-01 6.89457635e-01 1.66097487e-01] [6.38335095e-01 3.10542365e-01 1.66097487e-01] [1.38335095e-01 1.89457635e-01 8.33902513e-01] [8.61664905e-01 8.10542365e-01 8.33902513e-01] [8.61664905e-01 1.89457635e-01 1.66097487e-01] [1.38335095e-01 8.10542365e-01 1.66097487e-01] [7.26445515e-01 1.86375395e-36 0.00000000e+00] [2.73554485e-01 5.53598182e-37 3.18686667e-35] [2.26445515e-01 5.00000000e-01 0.00000000e+00] [7.73554485e-01 5.00000000e-01 2.79165304e-35] [9.17853706e-01 0.00000000e+00 2.98341983e-01] [8.21462941e-02 0.00000000e+00 2.98341983e-01] [8.21462941e-02 0.00000000e+00 7.01658017e-01] [9.17853706e-01 0.00000000e+00 7.01658017e-01] [4.17853706e-01 5.00000000e-01 2.98341983e-01] [5.82146294e-01 5.00000000e-01 2.98341983e-01] [5.82146294e-01 5.00000000e-01 7.01658017e-01] [4.17853706e-01 5.00000000e-01 7.01658017e-01] [4.19396800e-01 1.56527699e-01 1.22694531e-35] [5.80603200e-01 8.43472301e-01 1.20815091e-35] [5.80603200e-01 1.56527699e-01 3.24782290e-35] [4.19396800e-01 8.43472301e-01 0.00000000e+00] [9.19396800e-01 6.56527699e-01 2.55006746e-35] [8.06031997e-02 3.43472301e-01 0.00000000e+00] [8.06031997e-02 6.56527699e-01 0.00000000e+00] [9.19396800e-01 3.43472301e-01 1.12418465e-35] [4.11209618e-01 1.76021110e-01 3.51716512e-01] [5.88790382e-01 8.23978890e-01 3.51716512e-01] [5.88790382e-01 1.76021110e-01 6.48283488e-01] [4.11209618e-01 8.23978890e-01 6.48283488e-01] [9.11209618e-01 6.76021110e-01 3.51716512e-01] [8.87903821e-02 3.23978890e-01 3.51716512e-01] [8.87903821e-02 6.76021110e-01 6.48283488e-01] [9.11209618e-01 3.23978890e-01 6.48283488e-01] [5.88790382e-01 8.23978890e-01 6.48283488e-01] [4.11209618e-01 1.76021110e-01 6.48283488e-01] [4.11209618e-01 8.23978890e-01 3.51716512e-01] [5.88790382e-01 1.76021110e-01 3.51716512e-01] [8.87903821e-02 3.23978890e-01 6.48283488e-01] [9.11209618e-01 6.76021110e-01 6.48283488e-01] [9.11209618e-01 3.23978890e-01 3.51716512e-01] [8.87903821e-02 6.76021110e-01 3.51716512e-01]] cellpar = Cell([[12.043820197752966, -1.0247538811638828e-36, 0.0], [1.6242710759216115e-35, 6.578278686361772, 0.0], [0.0, 0.0, 7.383600528137469]]) forces = [[-1.14010787e-28 -9.96354601e-28 0.00000000e+00] [-2.05011832e-64 -8.30295501e-29 0.00000000e+00] [-6.08057530e-28 5.17368496e-65 0.00000000e+00] [ 4.37041350e-28 1.19354978e-28 0.00000000e+00] [ 6.31035955e-10 -5.36919792e-47 0.00000000e+00] [-6.31035955e-10 2.59467344e-30 -2.91231690e-30] [ 6.31035955e-10 -5.36919792e-47 0.00000000e+00] [-6.31035955e-10 5.36919792e-47 0.00000000e+00] [-9.11589923e-45 -3.69192843e-09 3.66541912e-09] [ 9.11589923e-45 3.69192843e-09 3.66541912e-09] [-9.11589923e-45 -3.69192843e-09 -3.66541912e-09] [ 9.11589923e-45 3.69192843e-09 -3.66541912e-09] [-9.11589923e-45 -3.69192843e-09 3.66541912e-09] [ 9.11589923e-45 3.69192843e-09 3.66541912e-09] [-9.11589923e-45 -3.69192843e-09 -3.66541912e-09] [ 9.11589923e-45 3.69192843e-09 -3.66541912e-09] [-8.65925588e-09 7.36776697e-46 -6.62718156e-09] [ 8.65925588e-09 -7.36776697e-46 -6.62718156e-09] [ 8.65925588e-09 -7.36776697e-46 6.62718156e-09] [-8.65925588e-09 7.36776697e-46 6.62718156e-09] [-8.65925588e-09 7.36776697e-46 -6.62718156e-09] [ 8.65925588e-09 -7.36776697e-46 -6.62718156e-09] [ 8.65925588e-09 -7.36776697e-46 6.62718156e-09] [-8.65925588e-09 7.36776697e-46 6.62718156e-09] [-2.18402404e-10 -6.43947826e-09 0.00000000e+00] [ 2.18402404e-10 6.43947826e-09 0.00000000e+00] [ 2.18402404e-10 -6.43947826e-09 0.00000000e+00] [-2.18402404e-10 6.43947826e-09 0.00000000e+00] [-2.18402404e-10 -6.43947826e-09 0.00000000e+00] [ 2.18402404e-10 6.43947826e-09 0.00000000e+00] [ 2.18402404e-10 -6.43947826e-09 0.00000000e+00] [-2.18402404e-10 6.43947826e-09 0.00000000e+00] [ 1.33519975e-09 -9.66499055e-10 3.64039612e-30] [-1.33519975e-09 9.66499055e-10 1.16492676e-29] [-1.33519975e-09 -9.66499055e-10 1.16492676e-29] [ 1.33519975e-09 9.66499055e-10 -2.76670105e-29] [ 1.33519975e-09 -9.66499055e-10 0.00000000e+00] [-1.33519975e-09 9.66499055e-10 1.74739014e-29] [-1.33519975e-09 -9.66499055e-10 1.16492676e-29] [ 1.33519975e-09 9.66499055e-10 -2.32985352e-29] [-3.26540688e-09 3.65212153e-09 -5.94613338e-10] [ 3.26540688e-09 -3.65212153e-09 -5.94613338e-10] [ 3.26540688e-09 3.65212153e-09 5.94613338e-10] [-3.26540688e-09 -3.65212153e-09 5.94613338e-10] [-3.26540688e-09 3.65212153e-09 -5.94613338e-10] [ 3.26540688e-09 -3.65212153e-09 -5.94613338e-10] [ 3.26540688e-09 3.65212153e-09 5.94613338e-10] [-3.26540688e-09 -3.65212153e-09 5.94613338e-10] [ 3.26540688e-09 -3.65212153e-09 5.94613338e-10] [-3.26540688e-09 3.65212153e-09 5.94613338e-10] [-3.26540688e-09 -3.65212153e-09 -5.94613338e-10] [ 3.26540688e-09 3.65212153e-09 -5.94613338e-10] [ 3.26540688e-09 -3.65212153e-09 5.94613338e-10] [-3.26540688e-09 3.65212153e-09 5.94613338e-10] [-3.26540688e-09 -3.65212153e-09 -5.94613338e-10] [ 3.26540688e-09 3.65212153e-09 -5.94613338e-10] [ 8.83905933e-10 7.01565697e-09 -2.11320678e-09] [-8.83905933e-10 -7.01565697e-09 -2.11320678e-09] [-8.83905933e-10 7.01565697e-09 2.11320678e-09] [ 8.83905933e-10 -7.01565697e-09 2.11320678e-09] [ 8.83905933e-10 7.01565697e-09 -2.11320678e-09] [-8.83905933e-10 -7.01565697e-09 -2.11320678e-09] [-8.83905933e-10 7.01565697e-09 2.11320678e-09] [ 8.83905933e-10 -7.01565697e-09 2.11320678e-09] [-8.83905933e-10 -7.01565697e-09 2.11320678e-09] [ 8.83905933e-10 7.01565697e-09 2.11320678e-09] [ 8.83905933e-10 -7.01565697e-09 -2.11320678e-09] [-8.83905933e-10 7.01565697e-09 -2.11320678e-09] [-8.83905933e-10 -7.01565697e-09 2.11320678e-09] [ 8.83905933e-10 7.01565697e-09 2.11320678e-09] [ 8.83905933e-10 -7.01565697e-09 -2.11320678e-09] [-8.83905933e-10 7.01565697e-09 -2.11320678e-09] [ 6.09278052e-09 -5.18406982e-46 0.00000000e+00] [-6.09278052e-09 5.18406982e-46 0.00000000e+00] [ 6.09278052e-09 -5.18406982e-46 0.00000000e+00] [-6.09278052e-09 5.18406982e-46 0.00000000e+00] [ 3.69154919e-09 -3.14097130e-46 -4.12551381e-09] [-3.69154919e-09 -5.18934688e-30 -4.12551381e-09] [-3.69154919e-09 -2.59467344e-30 4.12551381e-09] [ 3.69154919e-09 3.89201016e-30 4.12551381e-09] [ 3.69154919e-09 -3.14097130e-46 -4.12551381e-09] [-3.69154919e-09 3.14097130e-46 -4.12551381e-09] [-3.69154919e-09 3.14097130e-46 4.12551381e-09] [ 3.69154919e-09 -3.14097130e-46 4.12551381e-09] [ 6.36870135e-09 -2.76466165e-09 0.00000000e+00] [-6.36870135e-09 2.76466165e-09 0.00000000e+00] [-6.36870135e-09 -2.76466165e-09 0.00000000e+00] [ 6.36870135e-09 2.76466165e-09 0.00000000e+00] [ 6.36870135e-09 -2.76466165e-09 0.00000000e+00] [-6.36870135e-09 2.76466165e-09 0.00000000e+00] [-6.36870135e-09 -2.76466165e-09 0.00000000e+00] [ 6.36870135e-09 2.76466165e-09 0.00000000e+00] [ 2.41201536e-09 -2.39086771e-09 2.44099168e-09] [-2.41201536e-09 2.39086771e-09 2.44099168e-09] [-2.41201536e-09 -2.39086771e-09 -2.44099168e-09] [ 2.41201536e-09 2.39086771e-09 -2.44099168e-09] [ 2.41201536e-09 -2.39086771e-09 2.44099168e-09] [-2.41201536e-09 2.39086771e-09 2.44099168e-09] [-2.41201536e-09 -2.39086771e-09 -2.44099168e-09] [ 2.41201536e-09 2.39086771e-09 -2.44099168e-09] [-2.41201536e-09 2.39086771e-09 -2.44099168e-09] [ 2.41201536e-09 -2.39086771e-09 -2.44099168e-09] [ 2.41201536e-09 2.39086771e-09 2.44099168e-09] [-2.41201536e-09 -2.39086771e-09 2.44099168e-09] [-2.41201536e-09 2.39086771e-09 -2.44099168e-09] [ 2.41201536e-09 -2.39086771e-09 -2.44099168e-09] [ 2.41201536e-09 2.39086771e-09 2.44099168e-09] [-2.41201536e-09 -2.39086771e-09 2.44099168e-09]] stress = [ 8.37015735e-11 1.92318913e-10 -1.42400805e-10 0.00000000e+00 0.00000000e+00 7.96551554e-32] energy per atom = -22.787583469075454 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0