element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.70749', '1.090689', '0.26315745', '0.85227209', '0.25057069', '0.89011196', '0.02226603', '0.31868613', '0.1043425', '0.33288518', '0.8755116'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.26315745 0. 0. ] [0.35227209 0. 0.5 ] [0.78681958 0.21318042 0.46375111] [0.9011933 0.0988067 0.12107273] [0.66676274 0.56206816 0.43757976]] spacegroup = 166 cell = [[13.7075, 0, 0], [-6.85375, 11.871043222375, 0], [0, 0, 14.9506]] ========================================= Step Time Energy fmax BFGS: 0 16:05:46 -445.183526 21.998029 BFGS: 1 16:05:47 -500.023256 18.062671 BFGS: 2 16:05:48 -551.007668 15.020872 BFGS: 3 16:05:49 -593.633307 13.159568 BFGS: 4 16:05:50 -623.212812 13.184233 BFGS: 5 16:05:51 -647.193467 10.507302 BFGS: 6 16:05:52 -667.031917 8.226512 BFGS: 7 16:05:53 -681.959953 6.085436 BFGS: 8 16:05:53 -693.894139 4.395116 BFGS: 9 16:05:54 -701.707294 3.227292 BFGS: 10 16:05:55 -706.672192 2.593482 BFGS: 11 16:05:55 -708.766868 2.909141 BFGS: 12 16:05:56 -710.007362 3.385476 BFGS: 13 16:05:57 -711.114471 3.699771 BFGS: 14 16:05:57 -712.244472 3.939146 BFGS: 15 16:05:58 -713.418919 4.141191 BFGS: 16 16:05:59 -714.635688 4.322687 BFGS: 17 16:05:59 -715.887081 4.484295 BFGS: 18 16:06:00 -717.168923 4.647173 BFGS: 19 16:06:01 -718.469453 4.806326 BFGS: 20 16:06:02 -719.782798 4.962498 BFGS: 21 16:06:03 -721.105509 5.117189 BFGS: 22 16:06:03 -722.434047 5.269663 BFGS: 23 16:06:04 -723.766627 5.419799 BFGS: 24 16:06:05 -725.101626 5.567367 BFGS: 25 16:06:06 -726.437511 5.712067 BFGS: 26 16:06:06 -727.772778 5.853554 BFGS: 27 16:06:07 -729.105901 5.991446 BFGS: 28 16:06:08 -730.435281 6.125339 BFGS: 29 16:06:08 -731.759594 6.252131 BFGS: 30 16:06:09 -733.078631 6.378994 BFGS: 31 16:06:10 -734.391467 6.498756 BFGS: 32 16:06:12 -735.696075 6.615672 BFGS: 33 16:06:13 -736.988810 6.723474 BFGS: 34 16:06:14 -738.264057 6.824164 BFGS: 35 16:06:15 -739.518927 6.917068 BFGS: 36 16:06:17 -740.752124 7.004967 BFGS: 37 16:06:18 -741.959442 7.073982 BFGS: 38 16:06:20 -743.138858 7.139390 BFGS: 39 16:06:21 -744.285462 7.196477 BFGS: 40 16:06:22 -745.396430 7.239117 BFGS: 41 16:06:23 -746.469796 7.269272 BFGS: 42 16:06:24 -747.504371 7.286396 BFGS: 43 16:06:25 -748.500175 7.290190 BFGS: 44 16:06:26 -749.459754 7.280646 BFGS: 45 16:06:28 -750.385572 7.258506 BFGS: 46 16:06:29 -751.283869 7.231842 BFGS: 47 16:06:30 -752.155285 7.187344 BFGS: 48 16:06:31 -753.006505 7.151494 BFGS: 49 16:06:32 -753.847816 7.217698 BFGS: 50 16:06:33 -754.688296 7.273136 BFGS: 51 16:06:34 -755.536422 7.318732 BFGS: 52 16:06:35 -756.398696 7.354463 BFGS: 53 16:06:36 -757.279819 7.381420 BFGS: 54 16:06:38 -758.182733 7.400735 BFGS: 55 16:06:39 -759.108939 7.413535 BFGS: 56 16:06:41 -760.060233 7.420922 BFGS: 57 16:06:42 -761.032861 7.424803 BFGS: 58 16:06:43 -762.028012 7.425252 BFGS: 59 16:06:44 -763.044526 7.423413 BFGS: 60 16:06:45 -764.080868 7.419826 BFGS: 61 16:06:46 -765.133948 7.415287 BFGS: 62 16:06:47 -766.202844 7.410542 BFGS: 63 16:06:48 -767.284720 7.406079 BFGS: 64 16:06:48 -768.375340 7.408877 BFGS: 65 16:06:48 -769.494516 7.404098 BFGS: 66 16:06:49 -770.667147 7.400502 BFGS: 67 16:06:49 -771.933005 7.398188 BFGS: 68 16:06:49 -773.344644 7.397101 BFGS: 69 16:06:49 -774.970430 7.456270 BFGS: 70 16:06:49 -776.897916 7.589294 BFGS: 71 16:06:49 -779.234581 7.693918 BFGS: 72 16:06:49 -782.116277 7.764461 BFGS: 73 16:06:49 -785.706310 7.797978 BFGS: 74 16:06:49 -790.203639 7.792937 BFGS: 75 16:06:50 -795.859823 7.750347 BFGS: 76 16:06:50 -803.002823 7.924659 BFGS: 77 16:06:50 -811.229942 8.764324 BFGS: 78 16:06:50 -820.618622 9.743264 BFGS: 79 16:06:50 -831.327850 10.854476 BFGS: 80 16:06:51 -843.488675 12.073803 BFGS: 81 16:06:52 -857.233478 13.359891 BFGS: 82 16:06:53 -872.638874 14.597441 BFGS: 83 16:06:54 -889.700074 15.622030 BFGS: 84 16:06:55 -908.338843 16.132724 BFGS: 85 16:06:56 -928.605505 15.603280 BFGS: 86 16:06:57 -944.448977 12.985709 BFGS: 87 16:06:58 -962.262289 8.454965 BFGS: 88 16:06:59 -968.897524 8.056187 BFGS: 89 16:07:00 -972.631659 8.240297 BFGS: 90 16:07:01 -975.743642 8.413253 BFGS: 91 16:07:01 -978.638754 8.588057 BFGS: 92 16:07:02 -981.421730 8.765677 BFGS: 93 16:07:03 -987.066769 9.451440 BFGS: 94 16:07:04 -989.613755 9.626641 BFGS: 95 16:07:05 -992.179772 9.806518 BFGS: 96 16:07:06 -994.854683 10.008858 BFGS: 97 16:07:07 -997.644786 10.236003 BFGS: 98 16:07:08 -1000.564078 10.491944 BFGS: 99 16:07:08 -1003.627575 10.787870 BFGS: 100 16:07:09 -1006.860524 11.116165 BFGS: 101 16:07:10 -1010.270533 11.485634 BFGS: 102 16:07:10 -1013.891597 11.904388 BFGS: 103 16:07:11 -1017.754074 12.378034 BFGS: 104 16:07:12 -1021.898934 12.913271 BFGS: 105 16:07:12 -1026.375254 13.515610 BFGS: 106 16:07:13 -1031.248565 14.188823 BFGS: 107 16:07:14 -1036.585117 14.929424 BFGS: 108 16:07:14 -1042.464632 15.721267 BFGS: 109 16:07:15 -1048.975634 16.527735 BFGS: 110 16:07:16 -1056.213854 17.274889 BFGS: 111 16:07:16 -1064.279494 17.830783 BFGS: 112 16:07:17 -1073.236611 17.968668 BFGS: 113 16:07:17 -1083.038080 17.316707 BFGS: 114 16:07:18 -1092.788512 15.443235 BFGS: 115 16:07:19 -1101.464472 12.264727 BFGS: 116 16:07:19 -1107.754889 8.759657 BFGS: 117 16:07:20 -1112.916964 6.342961 BFGS: 118 16:07:20 -1115.857053 6.124885 BFGS: 119 16:07:21 -1118.006127 5.830312 BFGS: 120 16:07:21 -1119.706706 5.369630 BFGS: 121 16:07:22 -1121.155523 4.775198 BFGS: 122 16:07:23 -1122.393129 4.089146 BFGS: 123 16:07:23 -1123.435980 3.516904 BFGS: 124 16:07:24 -1124.305877 3.170548 BFGS: 125 16:07:24 -1125.037096 2.930966 BFGS: 126 16:07:25 -1125.669488 2.711725 BFGS: 127 16:07:26 -1126.241557 2.516973 BFGS: 128 16:07:26 -1126.782596 2.375405 BFGS: 129 16:07:27 -1127.312662 2.392941 BFGS: 130 16:07:27 -1127.841976 2.506139 BFGS: 131 16:07:28 -1128.370632 2.610127 BFGS: 132 16:07:28 -1128.903391 2.706058 BFGS: 133 16:07:29 -1129.442445 2.794957 BFGS: 134 16:07:30 -1129.988901 2.877526 BFGS: 135 16:07:30 -1130.542283 2.955328 BFGS: 136 16:07:31 -1131.102647 3.029533 BFGS: 137 16:07:31 -1131.669658 3.097829 BFGS: 138 16:07:32 -1132.243993 3.162189 BFGS: 139 16:07:32 -1132.823930 3.220670 BFGS: 140 16:07:33 -1133.408837 3.279942 BFGS: 141 16:07:34 -1133.997925 3.336603 BFGS: 142 16:07:34 -1134.590783 3.390795 BFGS: 143 16:07:34 -1135.187113 3.442776 BFGS: 144 16:07:34 -1135.786637 3.492743 BFGS: 145 16:07:34 -1136.389102 3.540874 BFGS: 146 16:07:35 -1136.994282 3.587324 BFGS: 147 16:07:35 -1137.601978 3.632232 BFGS: 148 16:07:35 -1138.212760 3.673685 BFGS: 149 16:07:35 -1138.825627 3.716349 BFGS: 150 16:07:36 -1139.440421 3.757416 BFGS: 151 16:07:36 -1140.056854 3.797565 BFGS: 152 16:07:37 -1140.674908 3.874540 BFGS: 153 16:07:37 -1141.294520 3.961128 BFGS: 154 16:07:38 -1141.915651 4.046000 BFGS: 155 16:07:39 -1142.538268 4.129265 BFGS: 156 16:07:39 -1143.162345 4.211066 BFGS: 157 16:07:40 -1143.787863 4.291523 BFGS: 158 16:07:40 -1144.415077 4.372710 BFGS: 159 16:07:41 -1145.043283 4.450535 BFGS: 160 16:07:42 -1145.673037 4.526664 BFGS: 161 16:07:42 -1146.303909 4.602081 BFGS: 162 16:07:43 -1146.936868 4.676051 BFGS: 163 16:07:43 -1147.572668 4.748440 BFGS: 164 16:07:44 -1148.212242 4.818961 BFGS: 165 16:07:45 -1148.856090 4.887850 BFGS: 166 16:07:45 -1149.504673 4.954112 BFGS: 167 16:07:46 -1150.158679 5.018293 BFGS: 168 16:07:46 -1150.818783 5.080004 BFGS: 169 16:07:47 -1151.485733 5.139239 BFGS: 170 16:07:47 -1152.160319 5.195825 BFGS: 171 16:07:48 -1152.843404 5.249649 BFGS: 172 16:07:49 -1153.535928 5.300561 BFGS: 173 16:07:49 -1154.238997 5.348412 BFGS: 174 16:07:50 -1154.955500 5.394341 BFGS: 175 16:07:50 -1155.684798 5.434626 BFGS: 176 16:07:51 -1156.428630 5.472193 BFGS: 177 16:07:51 -1157.189860 5.506275 BFGS: 178 16:07:52 -1157.969035 5.535802 BFGS: 179 16:07:53 -1158.768358 5.560746 BFGS: 180 16:07:53 -1159.590447 5.580778 BFGS: 181 16:07:54 -1160.438389 5.595541 BFGS: 182 16:07:54 -1161.315862 5.604534 BFGS: 183 16:07:55 -1162.227305 5.607164 BFGS: 184 16:07:56 -1163.178551 5.602703 BFGS: 185 16:07:56 -1164.176978 5.591946 BFGS: 186 16:07:57 -1165.229855 5.569798 BFGS: 187 16:07:57 -1166.348550 5.538169 BFGS: 188 16:07:58 -1167.546673 5.493977 BFGS: 189 16:07:58 -1168.843968 5.435564 BFGS: 190 16:07:59 -1170.245928 5.360756 BFGS: 191 16:08:00 -1171.779333 5.266721 BFGS: 192 16:08:00 -1173.485009 5.149410 BFGS: 193 16:08:01 -1175.423672 5.003600 BFGS: 194 16:08:01 -1177.689131 4.822315 BFGS: 195 16:08:02 -1180.432013 4.606839 BFGS: 196 16:08:02 -1183.902135 5.350575 BFGS: 197 16:08:03 -1188.517498 6.530148 BFGS: 198 16:08:04 -1194.926095 8.056964 BFGS: 199 16:08:04 -1203.274089 9.198812 BFGS: 200 16:08:05 -1211.304512 6.870255 BFGS: 201 16:08:05 -1214.246339 5.342515 BFGS: 202 16:08:06 -1215.435399 4.803532 BFGS: 203 16:08:07 -1216.619944 4.318042 BFGS: 204 16:08:07 -1217.737385 4.014863 BFGS: 205 16:08:08 -1218.808920 3.999244 BFGS: 206 16:08:08 -1219.830483 3.973609 BFGS: 207 16:08:09 -1220.802051 3.941152 BFGS: 208 16:08:09 -1221.722180 3.904502 BFGS: 209 16:08:10 -1222.589344 3.864091 BFGS: 210 16:08:11 -1223.401976 3.821504 BFGS: 211 16:08:11 -1224.161122 3.777308 BFGS: 212 16:08:12 -1224.867475 3.732355 BFGS: 213 16:08:12 -1225.522811 3.687219 BFGS: 214 16:08:13 -1226.129772 3.642077 BFGS: 215 16:08:13 -1226.691325 3.597579 BFGS: 216 16:08:14 -1227.211997 3.554648 BFGS: 217 16:08:15 -1227.696158 3.513158 BFGS: 218 16:08:15 -1228.148477 3.490622 BFGS: 219 16:08:16 -1228.573471 3.553367 BFGS: 220 16:08:16 -1228.975339 3.746741 BFGS: 221 16:08:17 -1229.357796 4.061502 BFGS: 222 16:08:18 -1229.724024 4.355453 BFGS: 223 16:08:18 -1230.076688 4.629808 BFGS: 224 16:08:19 -1230.417983 4.885912 BFGS: 225 16:08:19 -1230.749708 5.125132 BFGS: 226 16:08:20 -1231.073334 5.348795 BFGS: 227 16:08:20 -1231.390091 5.558154 BFGS: 228 16:08:21 -1231.700908 5.754606 BFGS: 229 16:08:22 -1232.006597 5.939143 BFGS: 230 16:08:22 -1232.307900 6.112429 BFGS: 231 16:08:23 -1232.605416 6.276644 BFGS: 232 16:08:23 -1232.898435 6.429454 BFGS: 233 16:08:24 -1233.188984 6.574360 BFGS: 234 16:08:24 -1233.477004 6.711256 BFGS: 235 16:08:25 -1233.762848 6.840581 BFGS: 236 16:08:26 -1234.046751 6.962882 BFGS: 237 16:08:26 -1234.328960 7.078646 BFGS: 238 16:08:27 -1234.609689 7.188318 BFGS: 239 16:08:27 -1234.889138 7.292300 BFGS: 240 16:08:28 -1235.167487 7.390957 BFGS: 241 16:08:28 -1235.444899 7.484627 BFGS: 242 16:08:29 -1235.721526 7.573617 BFGS: 243 16:08:30 -1235.997507 7.658212 BFGS: 244 16:08:30 -1236.272971 7.738673 BFGS: 245 16:08:31 -1236.548036 7.815241 BFGS: 246 16:08:31 -1236.823085 7.888142 BFGS: 247 16:08:32 -1237.096901 7.957653 BFGS: 248 16:08:32 -1237.371057 8.023681 BFGS: 249 16:08:33 -1237.644791 8.087313 BFGS: 250 16:08:34 -1237.918739 8.148082 BFGS: 251 16:08:34 -1238.192942 8.206113 BFGS: 252 16:08:35 -1238.467474 8.261508 BFGS: 253 16:08:35 -1238.742393 8.314396 BFGS: 254 16:08:36 -1239.017752 8.364900 BFGS: 255 16:08:37 -1239.293601 8.413140 BFGS: 256 16:08:37 -1239.569984 8.459230 BFGS: 257 16:08:38 -1239.846943 8.503277 BFGS: 258 16:08:38 -1240.124516 8.545382 BFGS: 259 16:08:39 -1240.402739 8.585640 BFGS: 260 16:08:39 -1240.681646 8.624139 BFGS: 261 16:08:40 -1240.961266 8.660964 BFGS: 262 16:08:41 -1241.241630 8.696192 BFGS: 263 16:08:41 -1241.522764 8.729897 BFGS: 264 16:08:42 -1241.804694 8.762148 BFGS: 265 16:08:42 -1242.087447 8.793008 BFGS: 266 16:08:43 -1242.371045 8.822539 BFGS: 267 16:08:43 -1242.655513 8.850796 BFGS: 268 16:08:44 -1242.940873 8.877833 BFGS: 269 16:08:45 -1243.227148 8.903698 BFGS: 270 16:08:45 -1243.514359 8.928437 BFGS: 271 16:08:46 -1243.802530 8.952094 BFGS: 272 16:08:46 -1244.091682 8.974708 BFGS: 273 16:08:47 -1244.381837 8.996318 BFGS: 274 16:08:47 -1244.673019 9.016956 BFGS: 275 16:08:48 -1244.965248 9.036658 BFGS: 276 16:08:48 -1245.258549 9.055451 BFGS: 277 16:08:49 -1245.552945 9.073365 BFGS: 278 16:08:49 -1245.848460 9.090426 BFGS: 279 16:08:50 -1246.145117 9.106657 BFGS: 280 16:08:50 -1246.442941 9.122082 BFGS: 281 16:08:51 -1246.741958 9.136722 BFGS: 282 16:08:52 -1247.042192 9.150595 BFGS: 283 16:08:52 -1247.343671 9.163719 BFGS: 284 16:08:53 -1247.646420 9.176112 BFGS: 285 16:08:53 -1247.950467 9.187789 BFGS: 286 16:08:54 -1248.255839 9.198763 BFGS: 287 16:08:54 -1248.562566 9.209048 BFGS: 288 16:08:55 -1248.870675 9.218656 BFGS: 289 16:08:55 -1249.180196 9.227597 BFGS: 290 16:08:55 -1249.491159 9.235883 BFGS: 291 16:08:55 -1249.803594 9.243522 BFGS: 292 16:08:55 -1250.117532 9.250523 BFGS: 293 16:08:56 -1250.433005 9.256894 BFGS: 294 16:08:56 -1250.750043 9.262642 BFGS: 295 16:08:56 -1251.068680 9.267773 BFGS: 296 16:08:57 -1251.388949 9.272294 BFGS: 297 16:08:58 -1251.710881 9.276209 BFGS: 298 16:08:58 -1252.034512 9.279525 BFGS: 299 16:08:59 -1252.359874 9.282245 BFGS: 300 16:08:59 -1252.687003 9.284374 BFGS: 301 16:09:00 -1253.015933 9.285915 BFGS: 302 16:09:01 -1253.346699 9.286872 BFGS: 303 16:09:01 -1253.679335 9.287248 BFGS: 304 16:09:02 -1254.014090 9.287046 BFGS: 305 16:09:03 -1254.349439 9.286655 BFGS: 306 16:09:04 -1254.686654 9.286046 BFGS: 307 16:09:04 -1255.025982 9.284824 BFGS: 308 16:09:05 -1255.367389 9.282988 BFGS: 309 16:09:06 -1255.710934 9.280514 BFGS: 310 16:09:08 -1256.056644 9.277417 BFGS: 311 16:09:09 -1256.404558 9.273705 BFGS: 312 16:09:10 -1256.754710 9.269388 BFGS: 313 16:09:11 -1257.107134 9.264476 BFGS: 314 16:09:12 -1257.461865 9.258974 BFGS: 315 16:09:13 -1257.818937 9.252891 BFGS: 316 16:09:15 -1258.178384 9.246232 BFGS: 317 16:09:16 -1258.540240 9.239002 BFGS: 318 16:09:17 -1258.904540 9.231207 BFGS: 319 16:09:18 -1259.271315 9.222851 BFGS: 320 16:09:19 -1259.640600 9.213940 BFGS: 321 16:09:20 -1260.012426 9.204478 BFGS: 322 16:09:21 -1260.386826 9.194473 BFGS: 323 16:09:22 -1260.763831 9.183928 BFGS: 324 16:09:23 -1261.143471 9.172850 BFGS: 325 16:09:24 -1261.525777 9.161246 BFGS: 326 16:09:25 -1261.910778 9.149122 BFGS: 327 16:09:26 -1262.298501 9.136485 BFGS: 328 16:09:27 -1262.688975 9.123343 BFGS: 329 16:09:28 -1263.082225 9.109705 BFGS: 330 16:09:28 -1263.478276 9.095578 BFGS: 331 16:09:29 -1263.877153 9.080973 BFGS: 332 16:09:30 -1264.278878 9.065900 BFGS: 333 16:09:31 -1264.683473 9.050369 BFGS: 334 16:09:32 -1265.090957 9.034392 BFGS: 335 16:09:34 -1265.501348 9.017982 BFGS: 336 16:09:35 -1265.914664 9.001150 BFGS: 337 16:09:36 -1266.330920 8.983911 BFGS: 338 16:09:37 -1266.750129 8.966280 BFGS: 339 16:09:38 -1267.172303 8.948272 BFGS: 340 16:09:39 -1267.597453 8.929902 BFGS: 341 16:09:40 -1268.025588 8.911189 BFGS: 342 16:09:41 -1268.456713 8.892150 BFGS: 343 16:09:42 -1268.890833 8.872803 BFGS: 344 16:09:43 -1269.327953 8.853168 BFGS: 345 16:09:44 -1269.768073 8.833265 BFGS: 346 16:09:44 -1270.211194 8.813115 BFGS: 347 16:09:45 -1270.657312 8.792740 BFGS: 348 16:09:46 -1271.106425 8.772162 BFGS: 349 16:09:47 -1271.558527 8.751405 BFGS: 350 16:09:47 -1272.013644 8.730491 BFGS: 351 16:09:48 -1272.471221 8.709561 BFGS: 352 16:09:48 -1272.931787 8.688653 BFGS: 353 16:09:49 -1273.395339 8.667618 BFGS: 354 16:09:49 -1273.861866 8.646494 BFGS: 355 16:09:50 -1274.331354 8.625315 BFGS: 356 16:09:51 -1274.803787 8.604111 BFGS: 357 16:09:51 -1275.279148 8.582910 BFGS: 358 16:09:52 -1275.757536 8.561741 BFGS: 359 16:09:53 -1276.237120 8.541980 BFGS: 360 16:09:54 -1276.719812 8.521921 BFGS: 361 16:09:54 -1277.205432 8.501793 BFGS: 362 16:09:55 -1277.694025 8.481629 BFGS: 363 16:09:56 -1278.185536 8.461518 BFGS: 364 16:09:57 -1278.679950 8.441501 BFGS: 365 16:09:58 -1279.177234 8.421627 BFGS: 366 16:09:58 -1279.677365 8.401932 BFGS: 367 16:09:59 -1280.180315 8.382451 BFGS: 368 16:10:00 -1280.686060 8.363217 BFGS: 369 16:10:00 -1281.194574 8.344258 BFGS: 370 16:10:01 -1281.705834 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-2124.685603 31.212972 BFGS: 1686 16:19:36 -2128.415601 31.079111 BFGS: 1687 16:19:36 -2132.182642 30.947731 BFGS: 1688 16:19:37 -2135.983975 30.815538 BFGS: 1689 16:19:37 -2139.819934 30.683460 BFGS: 1690 16:19:38 -2143.691251 30.554469 BFGS: 1691 16:19:38 -2147.599723 30.420485 BFGS: 1692 16:19:39 -2151.544374 30.287872 BFGS: 1693 16:19:40 -2155.524475 30.155695 BFGS: 1694 16:19:41 -2159.540250 30.023832 BFGS: 1695 16:19:41 -2163.592625 29.892238 BFGS: 1696 16:19:42 -2167.682073 29.761742 BFGS: 1697 16:19:43 -2171.807720 29.630340 BFGS: 1698 16:19:44 -2175.971761 29.499240 BFGS: 1699 16:19:44 -2180.167674 29.367038 BFGS: 1700 16:19:45 -2184.403470 29.235990 BFGS: 1701 16:19:45 -2188.679868 29.103600 BFGS: 1702 16:19:46 -2192.996521 28.972515 BFGS: 1703 16:19:47 -2197.355681 28.842604 BFGS: 1704 16:19:47 -2201.754716 28.713163 BFGS: 1705 16:19:48 -2206.194347 28.584080 BFGS: 1706 16:19:48 -2210.673447 28.454575 BFGS: 1707 16:19:49 -2215.193820 28.325974 BFGS: 1708 16:19:50 -2219.755468 28.198028 BFGS: 1709 16:19:51 -2224.358814 28.062874 BFGS: 1710 16:19:52 -2229.000872 27.944627 BFGS: 1711 16:19:53 -2233.687600 27.816762 BFGS: 1712 16:19:53 -2238.416259 27.694833 BFGS: 1713 16:19:54 -2243.191574 27.571728 BFGS: 1714 16:19:55 -2247.988638 27.442093 BFGS: 1715 16:19:56 -2252.824727 27.312610 BFGS: 1716 16:19:56 -2257.709625 27.185402 BFGS: 1717 16:19:57 -2262.640150 27.059369 BFGS: 1718 16:19:58 -2267.611826 26.934409 BFGS: 1719 16:19:59 -2272.624466 26.809064 BFGS: 1720 16:20:00 -2277.677704 26.684223 BFGS: 1721 16:20:01 -2282.772404 26.560017 BFGS: 1722 16:20:02 -2287.902341 26.434570 BFGS: 1723 16:20:02 -2293.072814 26.310164 BFGS: 1724 16:20:03 -2298.281522 26.186110 BFGS: 1725 16:20:04 -2303.516736 26.060227 BFGS: 1726 16:20:05 -2308.784076 25.932957 BFGS: 1727 16:20:06 -2314.085888 25.807176 BFGS: 1728 16:20:07 -2319.419280 25.681403 BFGS: 1729 16:20:08 -2324.781865 25.555240 BFGS: 1730 16:20:09 -2330.171768 25.434852 BFGS: 1731 16:20:10 -2335.577283 25.301963 BFGS: 1732 16:20:11 -2341.013922 25.170227 BFGS: 1733 16:20:12 -2346.472449 25.037273 BFGS: 1734 16:20:13 -2351.951743 24.902939 BFGS: 1735 16:20:14 -2357.437469 24.765669 BFGS: 1736 16:20:15 -2362.937295 24.626542 BFGS: 1737 16:20:15 -2368.450596 24.483015 BFGS: 1738 16:20:16 -2373.993788 24.337619 BFGS: 1739 16:20:17 -2379.565478 24.189542 BFGS: 1740 16:20:18 -2385.152600 24.037891 BFGS: 1741 16:20:19 -2390.766366 23.991105 BFGS: 1742 16:20:19 -2396.406473 23.971947 BFGS: 1743 16:20:20 -2402.061233 23.906195 BFGS: 1744 16:20:20 -2407.745120 23.811693 BFGS: 1745 16:20:21 -2413.455616 23.691179 BFGS: 1746 16:20:22 -2419.192477 23.545461 BFGS: 1747 16:20:23 -2424.960302 23.372731 BFGS: 1748 16:20:24 -2430.757713 23.181878 BFGS: 1749 16:20:25 -2436.581731 22.966308 BFGS: 1750 16:20:25 -2442.125881 22.744829 BFGS: 1751 16:20:26 -2447.352079 22.512015 BFGS: 1752 16:20:28 -2452.286026 22.271979 BFGS: 1753 16:20:28 -2456.965049 22.039030 BFGS: 1754 16:20:29 -2461.412770 21.805524 BFGS: 1755 16:20:30 -2465.652825 21.577255 BFGS: 1756 16:20:31 -2469.710250 21.354601 BFGS: 1757 16:20:32 -2473.603407 21.137552 BFGS: 1758 16:20:32 -2477.348920 20.926316 BFGS: 1759 16:20:33 -2480.962059 20.746336 BFGS: 1760 16:20:34 -2484.465826 20.566501 BFGS: 1761 16:20:35 -2487.866981 20.365731 BFGS: 1762 16:20:35 -2491.165791 20.171254 BFGS: 1763 16:20:36 -2494.372809 19.982455 BFGS: 1764 16:20:36 -2497.496703 19.798399 BFGS: 1765 16:20:37 -2500.545291 19.642926 BFGS: 1766 16:20:38 -2503.530703 19.462218 BFGS: 1767 16:20:38 -2506.450980 19.285328 BFGS: 1768 16:20:39 -2509.312442 19.128584 BFGS: 1769 16:20:40 -2512.124082 18.953604 BFGS: 1770 16:20:40 -2514.884976 18.781156 BFGS: 1771 16:20:41 -2517.599215 18.609534 BFGS: 1772 16:20:42 -2520.270630 18.452847 BFGS: 1773 16:20:43 -2522.896044 18.281970 BFGS: 1774 16:20:44 -2525.486339 18.108701 BFGS: 1775 16:20:44 -2528.042634 17.951719 BFGS: 1776 16:20:46 -2530.567319 17.789020 BFGS: 1777 16:20:46 -2533.060442 17.631103 BFGS: 1778 16:20:47 -2535.523940 17.471059 BFGS: 1779 16:20:48 -2537.956214 17.309138 BFGS: 1780 16:20:48 -2540.361329 17.143533 BFGS: 1781 16:20:49 -2542.740289 16.975617 BFGS: 1782 16:20:50 -2545.095725 16.803127 BFGS: 1783 16:20:51 -2547.423387 16.627728 BFGS: 1784 16:20:52 -2549.725343 16.449068 BFGS: 1785 16:20:53 -2552.000298 16.267069 BFGS: 1786 16:20:54 -2554.248539 16.081991 BFGS: 1787 16:20:54 -2556.470480 15.892458 BFGS: 1788 16:20:55 -2558.665968 15.698997 BFGS: 1789 16:20:56 -2560.834431 15.501042 BFGS: 1790 16:20:57 -2562.975224 15.298660 BFGS: 1791 16:20:58 -2565.087525 15.091544 BFGS: 1792 16:20:59 -2567.170441 14.879636 BFGS: 1793 16:20:59 -2569.222966 14.662729 BFGS: 1794 16:21:00 -2571.244022 14.440729 BFGS: 1795 16:21:01 -2573.232445 14.213473 BFGS: 1796 16:21:02 -2575.187413 13.980854 BFGS: 1797 16:21:03 -2577.107641 13.743574 BFGS: 1798 16:21:04 -2578.991404 13.498750 BFGS: 1799 16:21:05 -2580.833440 13.251644 BFGS: 1800 16:21:06 -2582.637559 12.994000 BFGS: 1801 16:21:07 -2584.399863 12.734769 BFGS: 1802 16:21:08 -2586.120146 12.465902 BFGS: 1803 16:21:09 -2587.797612 12.194247 BFGS: 1804 16:21:09 -2589.433205 11.911349 BFGS: 1805 16:21:10 -2591.021401 11.625732 BFGS: 1806 16:21:11 -2592.560983 11.331253 BFGS: 1807 16:21:11 -2594.050941 11.042928 BFGS: 1808 16:21:13 -2595.487903 10.733619 BFGS: 1809 16:21:13 -2596.875104 10.418348 BFGS: 1810 16:21:14 -2598.204541 10.092612 BFGS: 1811 16:21:15 -2599.481548 9.765748 BFGS: 1812 16:21:16 -2600.701296 9.427757 BFGS: 1813 16:21:16 -2601.862962 9.087836 BFGS: 1814 16:21:17 -2602.964700 8.733954 BFGS: 1815 16:21:18 -2604.005342 8.379476 BFGS: 1816 16:21:19 -2604.983474 8.007430 BFGS: 1817 16:21:19 -2605.897509 7.638865 BFGS: 1818 16:21:20 -2606.744565 7.245141 BFGS: 1819 16:21:21 -2607.526439 6.864156 BFGS: 1820 16:21:22 -2608.241030 6.440552 BFGS: 1821 16:21:23 -2608.887174 6.047347 BFGS: 1822 16:21:23 -2609.462937 5.587422 BFGS: 1823 16:21:24 -2609.968438 5.181592 BFGS: 1824 16:21:24 -2610.401473 4.661315 BFGS: 1825 16:21:25 -2610.759387 4.242587 BFGS: 1826 16:21:26 -2611.042672 3.665186 BFGS: 1827 16:21:27 -2611.249440 3.190422 BFGS: 1828 16:21:27 -2611.381530 2.687336 BFGS: 1829 16:21:28 -2611.442993 2.760348 BFGS: 1830 16:21:28 -2611.488975 2.689788 BFGS: 1831 16:21:29 -2611.620044 1.671928 BFGS: 1832 16:21:29 -2611.700708 0.498473 BFGS: 1833 16:21:30 -2611.726389 0.170362 BFGS: 1834 16:21:30 -2611.729797 0.205820 BFGS: 1835 16:21:31 -2611.730870 0.141939 BFGS: 1836 16:21:31 -2611.731790 0.057340 BFGS: 1837 16:21:32 -2611.732176 0.047112 BFGS: 1838 16:21:33 -2611.732330 0.057860 BFGS: 1839 16:21:34 -2611.732405 0.038612 BFGS: 1840 16:21:35 -2611.732446 0.010319 BFGS: 1841 16:21:36 -2611.732458 0.010570 BFGS: 1842 16:21:37 -2611.732462 0.006006 BFGS: 1843 16:21:38 -2611.732464 0.003001 BFGS: 1844 16:21:38 -2611.732464 0.000733 BFGS: 1845 16:21:39 -2611.732464 0.000515 BFGS: 1846 16:21:39 -2611.732464 0.000274 BFGS: 1847 16:21:40 -2611.732464 0.000133 BFGS: 1848 16:21:41 -2611.732464 0.000052 BFGS: 1849 16:21:42 -2611.732464 0.000028 BFGS: 1850 16:21:43 -2611.732464 0.000006 BFGS: 1851 16:21:43 -2611.732464 0.000001 BFGS: 1852 16:21:44 -2611.732464 0.000000 BFGS: 1853 16:21:44 -2611.732464 0.000000 BFGS: 1854 16:21:45 -2611.732464 0.000000 BFGS: 1855 16:21:45 -2611.732464 0.000000 BFGS: 1856 16:21:46 -2611.732464 0.000000 BFGS: 1857 16:21:46 -2611.732464 0.000000 BFGS: 1858 16:21:47 -2611.732464 0.000000 Minimization converged after 1858 steps. Maximum force component: 1.3824600279551622e-08 eV/Angstrom Maximum stress component: 4.516444970052621e-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 = [[3.17792269e-01 2.15837601e-31 2.34712572e-31] [1.00000000e+00 3.17792269e-01 1.00000000e+00] [6.82207731e-01 6.82207731e-01 1.00000000e+00] [9.84458936e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.51125603e-01 3.33333333e-01] [3.48874397e-01 1.55410638e-02 3.33333333e-01] [6.51125603e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.84458936e-01 6.66666667e-01] [1.55410638e-02 3.48874397e-01 6.66666667e-01] [6.82207731e-01 2.06026801e-31 0.00000000e+00] [1.00000000e+00 6.82207731e-01 1.00000000e+00] [3.17792269e-01 3.17792269e-01 1.00000000e+00] [3.48874397e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.55410638e-02 3.33333333e-01] [9.84458936e-01 6.51125603e-01 3.33333333e-01] [1.55410638e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 3.48874397e-01 6.66666667e-01] [6.51125603e-01 9.84458936e-01 6.66666667e-01] [4.44852512e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 4.44852512e-01 5.00000000e-01] [5.55147488e-01 5.55147488e-01 5.00000000e-01] [1.11519179e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 7.78185846e-01 8.33333333e-01] [2.21814154e-01 8.88480821e-01 8.33333333e-01] [7.78185846e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.11519179e-01 1.66666667e-01] [8.88480821e-01 2.21814154e-01 1.66666667e-01] [5.55147488e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 5.55147488e-01 5.00000000e-01] [4.44852512e-01 4.44852512e-01 5.00000000e-01] [2.21814154e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.88480821e-01 8.33333333e-01] [1.11519179e-01 7.78185846e-01 8.33333333e-01] [8.88480821e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 2.21814154e-01 1.66666667e-01] [7.78185846e-01 1.11519179e-01 1.66666667e-01] [7.04321197e-01 2.95678803e-01 7.08127138e-01] [7.04321197e-01 4.08642394e-01 7.08127138e-01] [5.91357606e-01 2.95678803e-01 7.08127138e-01] [2.95678803e-01 7.04321197e-01 2.91872862e-01] [4.08642394e-01 7.04321197e-01 2.91872862e-01] [2.95678803e-01 5.91357606e-01 2.91872862e-01] [3.70987864e-01 6.29012136e-01 4.14604717e-02] [3.70987864e-01 7.41975728e-01 4.14604717e-02] [2.58024272e-01 6.29012136e-01 4.14604717e-02] [9.62345469e-01 3.76545305e-02 6.25206195e-01] [7.53090611e-02 3.76545305e-02 6.25206195e-01] [9.62345469e-01 9.24690939e-01 6.25206195e-01] [3.76545305e-02 9.62345469e-01 3.74793805e-01] [3.76545305e-02 7.53090611e-02 3.74793805e-01] [9.24690939e-01 9.62345469e-01 3.74793805e-01] [6.29012136e-01 3.70987864e-01 9.58539528e-01] [7.41975728e-01 3.70987864e-01 9.58539528e-01] [6.29012136e-01 2.58024272e-01 9.58539528e-01] [9.60832653e-01 3.91673472e-02 1.23081770e-01] [9.60832653e-01 9.21665306e-01 1.23081770e-01] [7.83346943e-02 3.91673472e-02 1.23081770e-01] [3.91673472e-02 9.60832653e-01 8.76918230e-01] [9.21665306e-01 9.60832653e-01 8.76918230e-01] [3.91673472e-02 7.83346943e-02 8.76918230e-01] [6.27499320e-01 3.72500680e-01 4.56415104e-01] [6.27499320e-01 2.54998639e-01 4.56415104e-01] [7.45001361e-01 3.72500680e-01 4.56415104e-01] [7.05834014e-01 2.94165986e-01 2.10251563e-01] [5.88331972e-01 2.94165986e-01 2.10251563e-01] [7.05834014e-01 4.11668028e-01 2.10251563e-01] [2.94165986e-01 7.05834014e-01 7.89748437e-01] [2.94165986e-01 5.88331972e-01 7.89748437e-01] [4.11668028e-01 7.05834014e-01 7.89748437e-01] [3.72500680e-01 6.27499320e-01 5.43584896e-01] [2.54998639e-01 6.27499320e-01 5.43584896e-01] [3.72500680e-01 7.45001361e-01 5.43584896e-01] [6.82196547e-01 5.36280676e-01 5.84183084e-01] [4.63719324e-01 1.45915871e-01 5.84183084e-01] [8.54084129e-01 3.17803453e-01 5.84183084e-01] [5.36280676e-01 6.82196547e-01 4.15816916e-01] [1.45915871e-01 4.63719324e-01 4.15816916e-01] [3.17803453e-01 8.54084129e-01 4.15816916e-01] [3.48863214e-01 8.69614009e-01 9.17516417e-01] [1.30385991e-01 4.79249204e-01 9.17516417e-01] [5.20750796e-01 6.51136786e-01 9.17516417e-01] [2.02947342e-01 1.55298802e-02 7.49150249e-01] [8.12582538e-01 7.97052658e-01 7.49150249e-01] [9.84470120e-01 1.87417462e-01 7.49150249e-01] [1.55298802e-02 2.02947342e-01 2.50849751e-01] [7.97052658e-01 8.12582538e-01 2.50849751e-01] [1.87417462e-01 9.84470120e-01 2.50849751e-01] [8.69614009e-01 3.48863214e-01 8.24835827e-02] [4.79249204e-01 1.30385991e-01 8.24835827e-02] [6.51136786e-01 5.20750796e-01 8.24835827e-02] [3.17803453e-01 4.63719324e-01 4.15816916e-01] [5.36280676e-01 8.54084129e-01 4.15816916e-01] [1.45915871e-01 6.82196547e-01 4.15816916e-01] [4.63719324e-01 3.17803453e-01 5.84183084e-01] [8.54084129e-01 5.36280676e-01 5.84183084e-01] [6.82196547e-01 1.45915871e-01 5.84183084e-01] [9.84470120e-01 7.97052658e-01 7.49150249e-01] [2.02947342e-01 1.87417462e-01 7.49150249e-01] [8.12582538e-01 1.55298802e-02 7.49150249e-01] [1.30385991e-01 6.51136786e-01 9.17516417e-01] [5.20750796e-01 8.69614009e-01 9.17516417e-01] [3.48863214e-01 4.79249204e-01 9.17516417e-01] [6.51136786e-01 1.30385991e-01 8.24835827e-02] [8.69614009e-01 5.20750796e-01 8.24835827e-02] [4.79249204e-01 3.48863214e-01 8.24835827e-02] [7.97052658e-01 9.84470120e-01 2.50849751e-01] [1.87417462e-01 2.02947342e-01 2.50849751e-01] [1.55298802e-02 8.12582538e-01 2.50849751e-01]] cellpar = Cell([[11.605808261552275, 3.347953072583512e-16, -2.982824851691394e-16], [-5.802904130776136, 10.0509247859555, -1.0778808637943645e-16], [-5.491772974426862e-16, 8.600158386881298e-16, 4.043661859811122]]) forces = [[-1.59332255e-09 -4.56810143e-26 4.10409380e-26] [ 7.96661275e-10 -1.37985780e-09 1.48432327e-26] [ 7.96661275e-10 1.37985780e-09 -5.58151451e-26] [-1.59332255e-09 -4.68650457e-26 4.06779998e-26] [ 7.96661275e-10 -1.37985780e-09 1.48318909e-26] [ 7.96661275e-10 1.37985780e-09 -5.56091316e-26] [-1.59332255e-09 -4.55118670e-26 4.11089890e-26] [ 7.96661275e-10 -1.37985780e-09 1.51154364e-26] [ 7.96661275e-10 1.37985780e-09 -5.55665998e-26] [ 1.59332255e-09 4.64139861e-26 -4.03150616e-26] [-7.96661275e-10 1.37985780e-09 -1.46617636e-26] [-7.96661275e-10 -1.37985780e-09 5.50542685e-26] [ 1.59332255e-09 4.61320739e-26 -4.09955708e-26] [-7.96661275e-10 1.37985780e-09 -1.46163963e-26] [-7.96661275e-10 -1.37985780e-09 5.60415385e-26] [ 1.59332255e-09 4.64139861e-26 -4.03831125e-26] [-7.96661275e-10 1.37985780e-09 -1.43441926e-26] [-7.96661275e-10 -1.37985780e-09 5.53851307e-26] [-6.64762905e-13 -2.44706350e-28 -3.45853063e-28] [ 3.32381452e-13 -5.75701563e-13 9.69084929e-29] [ 3.32381452e-13 5.75701563e-13 -5.75460649e-31] [-6.64762905e-13 -9.21295716e-28 -2.55118506e-28] [ 3.32381452e-13 -5.75701563e-13 3.69112163e-28] [ 3.32381452e-13 5.75701563e-13 -7.14618330e-29] [-6.64762905e-13 -5.83001033e-28 -3.34511243e-28] [ 3.32381452e-13 -5.75701563e-13 3.23744884e-28] [ 3.32381452e-13 5.75701563e-13 1.07663589e-29] [ 6.64762905e-13 9.21295716e-28 -1.70851635e-29] [-3.32381452e-13 5.75701563e-13 -6.17393634e-30] [-3.32381452e-13 -5.75701563e-13 6.86263781e-29] [ 6.64762905e-13 2.44706350e-28 3.51523973e-28] [-3.32381452e-13 5.75701563e-13 -9.69084929e-29] [-3.32381452e-13 -5.75701563e-13 -5.09544914e-30] [ 6.64762905e-13 6.95765927e-28 2.55118506e-28] [-3.32381452e-13 5.75701563e-13 8.45606203e-29] [-3.32381452e-13 -5.75701563e-13 4.02718292e-29] [ 3.29275040e-09 -1.90107033e-09 -1.38246003e-08] [ 3.05101969e-24 3.80214066e-09 -1.38246003e-08] [-3.29275040e-09 -1.90107033e-09 -1.38246003e-08] [-3.29275040e-09 1.90107033e-09 1.38246003e-08] [ 3.29275040e-09 1.90107033e-09 1.38246003e-08] [-2.33742627e-24 -3.80214066e-09 1.38246003e-08] [ 3.29275040e-09 -1.90107033e-09 -1.38246003e-08] [ 2.63742938e-24 3.80214066e-09 -1.38246003e-08] [-3.29275040e-09 -1.90107033e-09 -1.38246003e-08] [-3.29275040e-09 1.90107033e-09 1.38246003e-08] [ 3.29275040e-09 1.90107033e-09 1.38246003e-08] [-2.93743249e-24 -3.80214066e-09 1.38246003e-08] [ 3.29275040e-09 -1.90107033e-09 -1.38246003e-08] [ 2.63742938e-24 3.80214066e-09 -1.38246003e-08] [-3.29275040e-09 -1.90107033e-09 -1.38246003e-08] [-3.29275040e-09 1.90107033e-09 1.38246003e-08] [ 3.29275040e-09 1.90107033e-09 1.38246003e-08] [-3.35102280e-24 -3.80214066e-09 1.38246003e-08] [ 3.96374455e-09 -2.28846898e-09 3.15112579e-09] [ 1.83258403e-25 4.57693796e-09 3.15112579e-09] [-3.96374455e-09 -2.28846898e-09 3.15112579e-09] [-3.96374455e-09 2.28846898e-09 -3.15112579e-09] [ 3.96374455e-09 2.28846898e-09 -3.15112579e-09] [ 1.16744709e-25 -4.57693796e-09 -3.15112579e-09] [ 3.96374455e-09 -2.28846898e-09 3.15112579e-09] [-1.16744709e-25 4.57693796e-09 3.15112579e-09] [-3.96374455e-09 -2.28846898e-09 3.15112579e-09] [-3.96374455e-09 2.28846898e-09 -3.15112579e-09] [ 3.96374455e-09 2.28846898e-09 -3.15112579e-09] [ 9.43925321e-25 -4.57693796e-09 -3.15112579e-09] [ 3.96374455e-09 -2.28846898e-09 3.15112579e-09] [-1.16744709e-25 4.57693796e-09 3.15112579e-09] [-3.96374455e-09 -2.28846898e-09 3.15112579e-09] [-3.96374455e-09 2.28846898e-09 -3.15112579e-09] [ 3.96374455e-09 2.28846898e-09 -3.15112579e-09] [ 9.43925321e-25 -4.57693796e-09 -3.15112579e-09] [ 9.56341308e-10 -1.51527209e-09 3.81841781e-09] [ 8.34093467e-10 1.58585191e-09 3.81841781e-09] [-1.79043477e-09 -7.05798238e-11 3.81841781e-09] [-1.79043477e-09 7.05798238e-11 -3.81841781e-09] [ 9.56341308e-10 1.51527209e-09 -3.81841781e-09] [ 8.34093467e-10 -1.58585191e-09 -3.81841781e-09] [ 9.56341308e-10 -1.51527209e-09 3.81841781e-09] [ 8.34093467e-10 1.58585191e-09 3.81841781e-09] [-1.79043477e-09 -7.05798238e-11 3.81841781e-09] [-1.79043477e-09 7.05798238e-11 -3.81841781e-09] [ 9.56341308e-10 1.51527209e-09 -3.81841781e-09] [ 8.34093467e-10 -1.58585191e-09 -3.81841781e-09] [ 9.56341308e-10 -1.51527209e-09 3.81841781e-09] [ 8.34093467e-10 1.58585191e-09 3.81841781e-09] [-1.79043477e-09 -7.05798238e-11 3.81841781e-09] [-1.79043477e-09 7.05798238e-11 -3.81841781e-09] [ 9.56341308e-10 1.51527209e-09 -3.81841781e-09] [ 8.34093467e-10 -1.58585191e-09 -3.81841781e-09] [-9.56341308e-10 1.51527209e-09 -3.81841781e-09] [-8.34093467e-10 -1.58585191e-09 -3.81841781e-09] [ 1.79043477e-09 7.05798238e-11 -3.81841781e-09] [ 1.79043477e-09 -7.05798238e-11 3.81841781e-09] [-9.56341308e-10 -1.51527209e-09 3.81841781e-09] [-8.34093467e-10 1.58585191e-09 3.81841781e-09] [-9.56341308e-10 1.51527209e-09 -3.81841781e-09] [-8.34093467e-10 -1.58585191e-09 -3.81841781e-09] [ 1.79043477e-09 7.05798238e-11 -3.81841781e-09] [ 1.79043477e-09 -7.05798238e-11 3.81841781e-09] [-9.56341308e-10 -1.51527209e-09 3.81841781e-09] [-8.34093467e-10 1.58585191e-09 3.81841781e-09] [-9.56341308e-10 1.51527209e-09 -3.81841781e-09] [-8.34093467e-10 -1.58585191e-09 -3.81841781e-09] [ 1.79043477e-09 7.05798238e-11 -3.81841781e-09] [ 1.79043477e-09 -7.05798238e-11 3.81841781e-09] [-9.56341308e-10 -1.51527209e-09 3.81841781e-09] [-8.34093467e-10 1.58585191e-09 3.81841781e-09]] stress = [-1.56873946e-10 -1.56873946e-10 4.51644497e-10 1.72628724e-26 -1.92750604e-26 9.11878477e-26] energy per atom = -24.182708003039984 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0