element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_d3e_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.495835', '0.43159045', '0.020579551', '0.68021076', '0.53326218', '0.13879863', '0.97185949', '0.5430304'] 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 = [[0.5 0. 0. ] [0.22942045 0. 0.25 ] [0.56978924 0. 0.25 ] [0.71673782 0. 0.25 ] [0.25423579 0.34153244 0.38456284]] spacegroup = 167 cell = [[18.4958, 0, 0], [-9.2479, 16.017832663316, 0], [0, 0, 7.9826]] ========================================= Step Time Energy fmax BFGS: 0 14:40:39 -541.380692 56.651389 BFGS: 1 14:40:39 -634.281333 34.913825 BFGS: 2 14:40:39 -667.693889 29.349923 BFGS: 3 14:40:39 -710.154563 16.408295 BFGS: 4 14:40:39 -731.082700 11.690665 BFGS: 5 14:40:40 -747.815169 8.438641 BFGS: 6 14:40:40 -759.339395 5.136368 BFGS: 7 14:40:40 -765.416839 2.068100 BFGS: 8 14:40:40 -767.049632 2.489424 BFGS: 9 14:40:40 -767.562459 2.682977 BFGS: 10 14:40:41 -768.152228 2.827754 BFGS: 11 14:40:41 -768.767875 3.085825 BFGS: 12 14:40:41 -769.400949 3.646843 BFGS: 13 14:40:41 -770.040996 4.206668 BFGS: 14 14:40:41 -770.684512 4.760437 BFGS: 15 14:40:42 -771.329119 5.311658 BFGS: 16 14:40:42 -771.971765 5.854879 BFGS: 17 14:40:43 -772.613741 6.389509 BFGS: 18 14:40:43 -773.255745 6.913777 BFGS: 19 14:40:44 -773.897809 7.428298 BFGS: 20 14:40:44 -774.541099 7.927839 BFGS: 21 14:40:45 -775.182957 8.410085 BFGS: 22 14:40:46 -775.824435 8.873686 BFGS: 23 14:40:47 -776.466506 9.314380 BFGS: 24 14:40:47 -777.117182 9.768847 BFGS: 25 14:40:47 -777.792509 10.240695 BFGS: 26 14:40:48 -778.525092 10.734493 BFGS: 27 14:40:48 -779.371204 11.259485 BFGS: 28 14:40:48 -780.423824 11.819569 BFGS: 29 14:40:49 -781.867115 12.418689 BFGS: 30 14:40:49 -784.093361 13.042491 BFGS: 31 14:40:50 -787.281735 13.538901 BFGS: 32 14:40:50 -791.193928 13.814017 BFGS: 33 14:40:50 -795.928874 13.895632 BFGS: 34 14:40:51 -801.557565 13.805607 BFGS: 35 14:40:51 -808.120640 13.568410 BFGS: 36 14:40:52 -815.621925 13.206778 BFGS: 37 14:40:52 -824.036380 12.748008 BFGS: 38 14:40:53 -833.307883 12.217172 BFGS: 39 14:40:53 -843.346623 11.638353 BFGS: 40 14:40:53 -854.025950 11.020851 BFGS: 41 14:40:54 -865.197015 10.362386 BFGS: 42 14:40:54 -876.897059 9.749932 BFGS: 43 14:40:55 -888.440814 9.078272 BFGS: 44 14:40:56 -897.560500 8.550265 BFGS: 45 14:40:56 -904.768059 8.440210 BFGS: 46 14:40:56 -910.560757 8.270095 BFGS: 47 14:40:57 -915.313891 8.070981 BFGS: 48 14:40:57 -919.295770 7.869103 BFGS: 49 14:40:58 -922.695264 7.655579 BFGS: 50 14:40:58 -925.665789 7.441496 BFGS: 51 14:40:58 -928.337142 7.223149 BFGS: 52 14:40:59 -930.781080 7.001381 BFGS: 53 14:40:59 -933.062863 6.773942 BFGS: 54 14:40:59 -935.247633 6.538332 BFGS: 55 14:40:59 -937.404573 6.283239 BFGS: 56 14:40:59 -939.588287 6.005667 BFGS: 57 14:41:00 -941.870749 5.697855 BFGS: 58 14:41:00 -944.493325 5.321445 BFGS: 59 14:41:00 -947.800216 4.838336 BFGS: 60 14:41:00 -952.135904 5.152191 BFGS: 61 14:41:00 -957.588093 6.895659 BFGS: 62 14:41:01 -964.594580 8.703052 BFGS: 63 14:41:01 -974.485410 10.632589 BFGS: 64 14:41:01 -987.644380 12.481737 BFGS: 65 14:41:01 -1001.998660 13.960788 BFGS: 66 14:41:02 -1007.650824 14.842735 BFGS: 67 14:41:02 -1015.653662 14.502742 BFGS: 68 14:41:02 -1018.285684 14.164634 BFGS: 69 14:41:02 -1019.697200 13.747887 BFGS: 70 14:41:02 -1020.681821 13.335925 BFGS: 71 14:41:03 -1021.363060 12.964467 BFGS: 72 14:41:03 -1021.926274 12.671792 BFGS: 73 14:41:03 -1022.477602 12.440584 BFGS: 74 14:41:03 -1023.053271 12.246634 BFGS: 75 14:41:03 -1023.657712 12.068272 BFGS: 76 14:41:04 -1024.288554 11.891325 BFGS: 77 14:41:04 -1024.936098 11.704453 BFGS: 78 14:41:04 -1025.654229 11.519715 BFGS: 79 14:41:05 -1026.481573 11.339602 BFGS: 80 14:41:05 -1027.442481 11.163576 BFGS: 81 14:41:05 -1028.552027 10.979749 BFGS: 82 14:41:05 -1029.813939 10.780201 BFGS: 83 14:41:05 -1031.223644 10.552255 BFGS: 84 14:41:05 -1032.774972 10.288985 BFGS: 85 14:41:05 -1034.463206 9.982864 BFGS: 86 14:41:06 -1036.284421 9.627432 BFGS: 87 14:41:06 -1038.236629 9.218755 BFGS: 88 14:41:06 -1040.321773 8.749516 BFGS: 89 14:41:06 -1042.544982 8.216412 BFGS: 90 14:41:06 -1044.922628 7.606816 BFGS: 91 14:41:06 -1047.487222 6.909886 BFGS: 92 14:41:06 -1050.340451 7.151117 BFGS: 93 14:41:07 -1053.541933 7.986656 BFGS: 94 14:41:07 -1056.694708 8.819821 BFGS: 95 14:41:07 -1059.758655 9.633900 BFGS: 96 14:41:07 -1062.710369 10.419712 BFGS: 97 14:41:07 -1065.515176 11.153037 BFGS: 98 14:41:07 -1068.136985 11.827026 BFGS: 99 14:41:07 -1070.540117 12.419254 BFGS: 100 14:41:08 -1072.386244 12.857616 BFGS: 101 14:41:08 -1073.813997 13.167094 BFGS: 102 14:41:08 -1074.964948 13.382221 BFGS: 103 14:41:08 -1075.950616 13.531224 BFGS: 104 14:41:08 -1076.852207 13.632101 BFGS: 105 14:41:08 -1077.721764 13.707820 BFGS: 106 14:41:08 -1078.591683 13.765627 BFGS: 107 14:41:08 -1079.479441 13.812891 BFGS: 108 14:41:08 -1080.392107 13.854395 BFGS: 109 14:41:09 -1081.329385 13.893224 BFGS: 110 14:41:09 -1082.286694 13.932374 BFGS: 111 14:41:09 -1083.250920 13.971074 BFGS: 112 14:41:09 -1084.217071 14.010064 BFGS: 113 14:41:09 -1085.182786 14.048813 BFGS: 114 14:41:09 -1086.146099 14.093306 BFGS: 115 14:41:09 -1087.104255 14.130431 BFGS: 116 14:41:09 -1088.055537 14.166579 BFGS: 117 14:41:09 -1088.997883 14.193516 BFGS: 118 14:41:09 -1089.930847 14.227152 BFGS: 119 14:41:09 -1090.851153 14.258875 BFGS: 120 14:41:09 -1091.757678 14.288628 BFGS: 121 14:41:09 -1092.649470 14.316339 BFGS: 122 14:41:10 -1093.526897 14.343465 BFGS: 123 14:41:10 -1094.390388 14.366805 BFGS: 124 14:41:10 -1095.237776 14.387966 BFGS: 125 14:41:10 -1096.069089 14.406841 BFGS: 126 14:41:10 -1096.884571 14.423478 BFGS: 127 14:41:10 -1097.684975 14.437863 BFGS: 128 14:41:10 -1098.471213 14.450314 BFGS: 129 14:41:10 -1099.243079 14.460411 BFGS: 130 14:41:10 -1100.001438 14.468465 BFGS: 131 14:41:10 -1100.747126 14.474539 BFGS: 132 14:41:11 -1101.480974 14.478766 BFGS: 133 14:41:11 -1102.203850 14.481208 BFGS: 134 14:41:11 -1102.916603 14.481995 BFGS: 135 14:41:11 -1103.620089 14.481200 BFGS: 136 14:41:11 -1104.315472 14.476151 BFGS: 137 14:41:12 -1105.003819 14.472692 BFGS: 138 14:41:12 -1105.685202 14.467844 BFGS: 139 14:41:12 -1106.360370 14.461802 BFGS: 140 14:41:12 -1107.030052 14.454612 BFGS: 141 14:41:12 -1107.694899 14.446402 BFGS: 142 14:41:13 -1108.355558 14.437206 BFGS: 143 14:41:13 -1109.012607 14.427135 BFGS: 144 14:41:13 -1109.666617 14.416217 BFGS: 145 14:41:13 -1110.318093 14.404549 BFGS: 146 14:41:13 -1110.967539 14.392152 BFGS: 147 14:41:14 -1111.615395 14.379112 BFGS: 148 14:41:14 -1112.262097 14.365441 BFGS: 149 14:41:14 -1112.908026 14.351217 BFGS: 150 14:41:14 -1113.553562 14.336445 BFGS: 151 14:41:14 -1114.200028 14.322434 BFGS: 152 14:41:15 -1114.846306 14.306782 BFGS: 153 14:41:15 -1115.493203 14.290477 BFGS: 154 14:41:15 -1116.140754 14.274061 BFGS: 155 14:41:15 -1116.789437 14.256976 BFGS: 156 14:41:15 -1117.439254 14.239840 BFGS: 157 14:41:16 -1118.090655 14.222057 BFGS: 158 14:41:16 -1118.743884 14.211246 BFGS: 159 14:41:16 -1119.399230 14.193021 BFGS: 160 14:41:16 -1120.056381 14.174755 BFGS: 161 14:41:16 -1120.715801 14.155826 BFGS: 162 14:41:16 -1121.377349 14.137055 BFGS: 163 14:41:16 -1122.041438 14.117618 BFGS: 164 14:41:17 -1122.707993 14.102620 BFGS: 165 14:41:17 -1123.377432 14.082597 BFGS: 166 14:41:17 -1124.049407 14.063064 BFGS: 167 14:41:17 -1124.724339 14.042743 BFGS: 168 14:41:17 -1125.401893 14.022890 BFGS: 169 14:41:17 -1126.082534 14.002211 BFGS: 170 14:41:17 -1126.765893 13.982074 BFGS: 171 14:41:18 -1127.452428 13.961093 BFGS: 172 14:41:18 -1128.141748 13.940707 BFGS: 173 14:41:18 -1128.834294 13.919482 BFGS: 174 14:41:18 -1129.529667 13.898879 BFGS: 175 14:41:18 -1130.228276 13.877472 BFGS: 176 14:41:18 -1130.929731 13.856681 BFGS: 177 14:41:19 -1131.634393 13.835153 BFGS: 178 14:41:19 -1132.341897 13.814210 BFGS: 179 14:41:19 -1133.052542 13.792619 BFGS: 180 14:41:19 -1133.766097 13.770017 BFGS: 181 14:41:19 -1134.482470 13.748492 BFGS: 182 14:41:19 -1135.201600 13.727330 BFGS: 183 14:41:19 -1135.923629 13.705802 BFGS: 184 14:41:20 -1136.648322 13.684641 BFGS: 185 14:41:20 -1137.375756 13.663198 BFGS: 186 14:41:20 -1138.105949 13.645120 BFGS: 187 14:41:20 -1138.838639 13.623876 BFGS: 188 14:41:20 -1139.573635 13.602927 BFGS: 189 14:41:20 -1140.310960 13.581817 BFGS: 190 14:41:21 -1141.051286 13.559777 BFGS: 191 14:41:21 -1141.793203 13.538839 BFGS: 192 14:41:21 -1142.536953 13.518328 BFGS: 193 14:41:21 -1143.282548 13.498057 BFGS: 194 14:41:21 -1144.029670 13.478002 BFGS: 195 14:41:21 -1144.778152 13.457760 BFGS: 196 14:41:22 -1145.527779 13.437938 BFGS: 197 14:41:22 -1146.278643 13.416664 BFGS: 198 14:41:22 -1147.030321 13.397562 BFGS: 199 14:41:22 -1147.782503 13.378169 BFGS: 200 14:41:22 -1148.535353 13.367405 BFGS: 201 14:41:22 -1149.288228 13.348571 BFGS: 202 14:41:22 -1150.040926 13.330190 BFGS: 203 14:41:23 -1150.793333 13.311829 BFGS: 204 14:41:23 -1151.545108 13.293970 BFGS: 205 14:41:23 -1152.296084 13.276176 BFGS: 206 14:41:23 -1153.046439 13.260162 BFGS: 207 14:41:23 -1153.795790 13.247772 BFGS: 208 14:41:23 -1154.543221 13.230787 BFGS: 209 14:41:23 -1155.288881 13.214197 BFGS: 210 14:41:24 -1156.032330 13.198046 BFGS: 211 14:41:24 -1156.773396 13.182011 BFGS: 212 14:41:24 -1157.511774 13.166378 BFGS: 213 14:41:24 -1158.247306 13.150863 BFGS: 214 14:41:24 -1158.979710 13.135710 BFGS: 215 14:41:24 -1159.708850 13.120665 BFGS: 216 14:41:25 -1160.434480 13.105937 BFGS: 217 14:41:25 -1161.156494 13.091296 BFGS: 218 14:41:25 -1161.874686 13.076921 BFGS: 219 14:41:25 -1162.588989 13.062603 BFGS: 220 14:41:25 -1163.299247 13.048496 BFGS: 221 14:41:25 -1164.005435 13.034410 BFGS: 222 14:41:25 -1164.707449 13.020473 BFGS: 223 14:41:26 -1165.405313 13.006516 BFGS: 224 14:41:26 -1166.098977 12.992646 BFGS: 225 14:41:26 -1166.788513 12.978710 BFGS: 226 14:41:26 -1167.473926 12.964797 BFGS: 227 14:41:26 -1168.155336 12.950770 BFGS: 228 14:41:26 -1168.832796 12.936704 BFGS: 229 14:41:27 -1169.506471 12.922476 BFGS: 230 14:41:27 -1170.176462 12.908149 BFGS: 231 14:41:27 -1170.842970 12.893615 BFGS: 232 14:41:27 -1171.506134 12.878925 BFGS: 233 14:41:27 -1172.166185 12.863986 BFGS: 234 14:41:27 -1172.823296 12.848839 BFGS: 235 14:41:28 -1173.477718 12.833405 BFGS: 236 14:41:28 -1174.129646 12.817720 BFGS: 237 14:41:28 -1174.779344 12.801714 BFGS: 238 14:41:28 -1175.427021 12.785419 BFGS: 239 14:41:28 -1176.072947 12.768776 BFGS: 240 14:41:29 -1176.717562 12.759939 BFGS: 241 14:41:29 -1177.360425 12.742213 BFGS: 242 14:41:29 -1178.002357 12.724518 BFGS: 243 14:41:29 -1178.643483 12.706454 BFGS: 244 14:41:29 -1179.284034 12.688018 BFGS: 245 14:41:29 -1179.924237 12.669204 BFGS: 246 14:41:30 -1180.564307 12.650009 BFGS: 247 14:41:30 -1181.204453 12.630430 BFGS: 248 14:41:30 -1181.844872 12.610468 BFGS: 249 14:41:30 -1182.485756 12.590120 BFGS: 250 14:41:30 -1183.127285 12.569392 BFGS: 251 14:41:30 -1183.769632 12.548282 BFGS: 252 14:41:31 -1184.412956 12.526795 BFGS: 253 14:41:31 -1185.057411 12.504936 BFGS: 254 14:41:31 -1185.703139 12.482709 BFGS: 255 14:41:31 -1186.350324 12.468201 BFGS: 256 14:41:31 -1186.998763 12.444872 BFGS: 257 14:41:31 -1187.648972 12.421574 BFGS: 258 14:41:32 -1188.300930 12.397939 BFGS: 259 14:41:32 -1188.954759 12.373964 BFGS: 260 14:41:32 -1189.610536 12.349671 BFGS: 261 14:41:32 -1190.268363 12.325055 BFGS: 262 14:41:32 -1190.928306 12.300136 BFGS: 263 14:41:32 -1191.590451 12.274914 BFGS: 264 14:41:32 -1192.254854 12.249408 BFGS: 265 14:41:33 -1192.921587 12.223617 BFGS: 266 14:41:33 -1193.590697 12.197561 BFGS: 267 14:41:33 -1194.262245 12.171241 BFGS: 268 14:41:33 -1194.936268 12.144674 BFGS: 269 14:41:33 -1195.612818 12.117865 BFGS: 270 14:41:33 -1196.291950 12.090829 BFGS: 271 14:41:33 -1196.973762 12.063156 BFGS: 272 14:41:33 -1197.658325 12.035686 BFGS: 273 14:41:33 -1198.345552 12.008007 BFGS: 274 14:41:34 -1199.035448 11.980148 BFGS: 275 14:41:34 -1199.728047 11.952112 BFGS: 276 14:41:34 -1200.423351 11.923915 BFGS: 277 14:41:34 -1201.121389 11.895562 BFGS: 278 14:41:34 -1201.822162 11.867069 BFGS: 279 14:41:34 -1202.525695 11.838442 BFGS: 280 14:41:34 -1203.231986 11.809696 BFGS: 281 14:41:34 -1203.941055 11.780838 BFGS: 282 14:41:34 -1204.652898 11.751883 BFGS: 283 14:41:34 -1205.367674 11.722488 BFGS: 284 14:41:34 -1206.085331 11.693182 BFGS: 285 14:41:34 -1206.805812 11.663994 BFGS: 286 14:41:34 -1207.529084 11.634744 BFGS: 287 14:41:34 -1208.255121 11.605454 BFGS: 288 14:41:34 -1208.983940 11.576129 BFGS: 289 14:41:35 -1209.715664 11.554373 BFGS: 290 14:41:35 -1210.449628 11.524930 BFGS: 291 14:41:35 -1211.186395 11.495595 BFGS: 292 14:41:35 -1211.925869 11.466268 BFGS: 293 14:41:35 -1212.668088 11.436959 BFGS: 294 14:41:35 -1213.413014 11.411563 BFGS: 295 14:41:35 -1214.160485 11.382285 BFGS: 296 14:41:35 -1214.910625 11.353110 BFGS: 297 14:41:35 -1215.663602 11.323721 BFGS: 298 14:41:35 -1216.419253 11.294782 BFGS: 299 14:41:35 -1217.177530 11.265808 BFGS: 300 14:41:35 -1217.938341 11.236937 BFGS: 301 14:41:35 -1218.701762 11.208167 BFGS: 302 14:41:35 -1219.467674 11.179510 BFGS: 303 14:41:36 -1220.236143 11.150975 BFGS: 304 14:41:36 -1221.007057 11.122570 BFGS: 305 14:41:36 -1221.780471 11.094306 BFGS: 306 14:41:36 -1222.556277 11.066191 BFGS: 307 14:41:36 -1223.334518 11.061535 BFGS: 308 14:41:36 -1224.115095 11.091886 BFGS: 309 14:41:36 -1224.898038 11.121887 BFGS: 310 14:41:36 -1225.683251 11.151473 BFGS: 311 14:41:36 -1226.470870 11.180681 BFGS: 312 14:41:36 -1227.260240 11.209428 BFGS: 313 14:41:36 -1228.051843 11.237778 BFGS: 314 14:41:36 -1228.845570 11.265670 BFGS: 315 14:41:37 -1229.641418 11.293126 BFGS: 316 14:41:37 -1230.439564 11.320097 BFGS: 317 14:41:37 -1231.239358 11.346576 BFGS: 318 14:41:37 -1232.041102 11.372557 BFGS: 319 14:41:37 -1232.844768 11.398043 BFGS: 320 14:41:37 -1233.650283 11.422995 BFGS: 321 14:41:38 -1234.457616 11.447419 BFGS: 322 14:41:38 -1235.266695 11.471279 BFGS: 323 14:41:38 -1236.077484 11.494578 BFGS: 324 14:41:38 -1236.889907 11.517282 BFGS: 325 14:41:38 -1237.703925 11.539395 BFGS: 326 14:41:38 -1238.519858 11.560882 BFGS: 327 14:41:39 -1239.336305 11.581800 BFGS: 328 14:41:39 -1240.154223 11.602073 BFGS: 329 14:41:39 -1240.973440 11.621650 BFGS: 330 14:41:39 -1241.793932 11.640565 BFGS: 331 14:41:39 -1242.615603 11.658763 BFGS: 332 14:41:39 -1243.438412 11.676274 BFGS: 333 14:41:40 -1244.262258 11.693040 BFGS: 334 14:41:40 -1245.087097 11.709090 BFGS: 335 14:41:40 -1245.913067 11.725509 BFGS: 336 14:41:40 -1246.740347 11.740004 BFGS: 337 14:41:41 -1247.568569 11.752271 BFGS: 338 14:41:41 -1248.397060 11.765051 BFGS: 339 14:41:41 -1249.226059 11.776940 BFGS: 340 14:41:41 -1250.055575 11.788218 BFGS: 341 14:41:41 -1250.885451 11.798558 BFGS: 342 14:41:41 -1251.715627 11.808171 BFGS: 343 14:41:41 -1252.545976 11.816836 BFGS: 344 14:41:41 -1253.376422 11.824697 BFGS: 345 14:41:41 -1254.206846 11.831603 BFGS: 346 14:41:42 -1255.037164 11.837650 BFGS: 347 14:41:42 -1255.867258 11.842733 BFGS: 348 14:41:42 -1256.697035 11.846913 BFGS: 349 14:41:42 -1257.526379 11.850116 BFGS: 350 14:41:42 -1258.355188 11.852382 BFGS: 351 14:41:42 -1259.183346 11.853655 BFGS: 352 14:41:43 -1260.010746 11.853961 BFGS: 353 14:41:43 -1260.837269 11.853259 BFGS: 354 14:41:43 -1261.662806 11.851566 BFGS: 355 14:41:44 -1262.487235 11.848849 BFGS: 356 14:41:44 -1263.310443 11.845120 BFGS: 357 14:41:44 -1264.132308 11.840355 BFGS: 358 14:41:45 -1264.952715 11.834559 BFGS: 359 14:41:45 -1265.771540 11.827716 BFGS: 360 14:41:45 -1266.588667 11.819829 BFGS: 361 14:41:46 -1267.403973 11.810886 BFGS: 362 14:41:46 -1268.217340 11.800888 BFGS: 363 14:41:46 -1269.028646 11.789828 BFGS: 364 14:41:46 -1269.837774 11.777707 BFGS: 365 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-2611.239919 14.696483 BFGS: 1943 14:47:02 -2612.178693 14.690737 BFGS: 1944 14:47:03 -2613.117534 14.684825 BFGS: 1945 14:47:03 -2614.056425 14.678747 BFGS: 1946 14:47:03 -2614.995348 14.672504 BFGS: 1947 14:47:04 -2615.934286 14.666096 BFGS: 1948 14:47:04 -2616.873222 14.659524 BFGS: 1949 14:47:04 -2617.812271 14.652789 BFGS: 1950 14:47:05 -2618.748887 14.646564 BFGS: 1951 14:47:05 -2619.686356 14.640763 BFGS: 1952 14:47:05 -2620.621896 14.633636 BFGS: 1953 14:47:06 -2621.559368 14.628101 BFGS: 1954 14:47:06 -2622.496949 14.620854 BFGS: 1955 14:47:06 -2623.434658 14.613625 BFGS: 1956 14:47:07 -2624.372361 14.606051 BFGS: 1957 14:47:07 -2625.310022 14.598295 BFGS: 1958 14:47:08 -2626.247592 14.590339 BFGS: 1959 14:47:08 -2627.185033 14.582206 BFGS: 1960 14:47:08 -2628.122311 14.573901 BFGS: 1961 14:47:09 -2629.059498 14.565430 BFGS: 1962 14:47:09 -2629.996109 14.557260 BFGS: 1963 14:47:09 -2630.931831 14.548852 BFGS: 1964 14:47:10 -2631.867472 14.540430 BFGS: 1965 14:47:10 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-2654.201367 14.299430 BFGS: 1989 14:47:16 -2655.123978 14.288803 BFGS: 1990 14:47:17 -2656.045788 14.276623 BFGS: 1991 14:47:17 -2656.967694 14.263654 BFGS: 1992 14:47:17 -2657.888154 14.253690 BFGS: 1993 14:47:17 -2658.807921 14.242412 BFGS: 1994 14:47:18 -2659.727091 14.230782 BFGS: 1995 14:47:18 -2660.645549 14.218768 BFGS: 1996 14:47:18 -2661.563260 14.206576 BFGS: 1997 14:47:18 -2662.480178 14.194235 BFGS: 1998 14:47:19 -2663.396279 14.181789 BFGS: 1999 14:47:19 -2664.311536 14.169251 BFGS: 2000 14:47:19 -2665.225931 14.156634 BFGS: 2001 14:47:19 -2666.139448 14.143945 BFGS: 2002 14:47:20 -2667.052070 14.131189 BFGS: 2003 14:47:20 -2667.963784 14.118370 BFGS: 2004 14:47:20 -2668.874851 14.105491 BFGS: 2005 14:47:20 -2669.781554 14.095831 BFGS: 2006 14:47:20 -2670.687528 14.082533 BFGS: 2007 14:47:21 -2671.593454 14.070521 BFGS: 2008 14:47:21 -2672.498788 14.057883 BFGS: 2009 14:47:21 -2673.403568 14.045343 BFGS: 2010 14:47:22 -2674.307653 14.032609 BFGS: 2011 14:47:22 -2675.211003 14.019802 BFGS: 2012 14:47:22 -2676.113556 14.006885 BFGS: 2013 14:47:23 -2677.015272 13.993888 BFGS: 2014 14:47:23 -2677.916114 13.980811 BFGS: 2015 14:47:23 -2678.816053 13.967666 BFGS: 2016 14:47:24 -2679.715061 13.954461 BFGS: 2017 14:47:24 -2680.613379 13.945952 BFGS: 2018 14:47:24 -2681.507687 13.932600 BFGS: 2019 14:47:25 -2682.395888 13.919508 BFGS: 2020 14:47:25 -2683.286593 13.909979 BFGS: 2021 14:47:25 -2684.176855 13.897238 BFGS: 2022 14:47:25 -2685.063327 13.887771 BFGS: 2023 14:47:26 -2685.945046 13.876767 BFGS: 2024 14:47:26 -2686.828547 13.867196 BFGS: 2025 14:47:26 -2687.712372 13.855978 BFGS: 2026 14:47:27 -2688.596584 13.844940 BFGS: 2027 14:47:27 -2689.480980 13.833362 BFGS: 2028 14:47:27 -2690.362205 13.824833 BFGS: 2029 14:47:27 -2691.243112 13.812345 BFGS: 2030 14:47:28 -2692.124561 13.801273 BFGS: 2031 14:47:28 -2693.005784 13.789228 BFGS: 2032 14:47:28 -2693.886828 13.777291 BFGS: 2033 14:47:29 -2694.767600 13.765007 BFGS: 2034 14:47:29 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8.125721 BFGS: 2311 14:48:52 -2924.916711 7.740716 BFGS: 2312 14:48:53 -2926.117557 7.355440 BFGS: 2313 14:48:53 -2927.248546 6.968426 BFGS: 2314 14:48:53 -2928.310386 6.583456 BFGS: 2315 14:48:53 -2929.302908 6.206182 BFGS: 2316 14:48:54 -2930.239808 5.830039 BFGS: 2317 14:48:54 -2931.117304 5.502997 BFGS: 2318 14:48:54 -2931.936180 5.431253 BFGS: 2319 14:48:55 -2932.707411 5.353826 BFGS: 2320 14:48:55 -2933.434734 5.276392 BFGS: 2321 14:48:55 -2934.117202 5.199664 BFGS: 2322 14:48:55 -2934.759007 5.121713 BFGS: 2323 14:48:56 -2935.364936 5.043062 BFGS: 2324 14:48:56 -2935.936522 4.963719 BFGS: 2325 14:48:56 -2936.477840 4.887356 BFGS: 2326 14:48:57 -2936.989815 4.808575 BFGS: 2327 14:48:57 -2937.477959 4.728738 BFGS: 2328 14:48:57 -2937.942453 4.642869 BFGS: 2329 14:48:57 -2938.387841 4.555311 BFGS: 2330 14:48:58 -2938.814310 4.466214 BFGS: 2331 14:48:58 -2939.224729 4.379368 BFGS: 2332 14:48:58 -2939.618246 4.287528 BFGS: 2333 14:48:59 -2940.002021 4.192569 BFGS: 2334 14:48:59 -2940.373733 4.096225 BFGS: 2335 14:48:59 -2940.735913 3.997691 BFGS: 2336 14:49:00 -2941.089077 3.897584 BFGS: 2337 14:49:00 -2941.434719 3.799367 BFGS: 2338 14:49:00 -2941.772100 3.696570 BFGS: 2339 14:49:00 -2942.105148 3.591883 BFGS: 2340 14:49:01 -2942.432854 3.492076 BFGS: 2341 14:49:01 -2942.756713 3.530285 BFGS: 2342 14:49:01 -2943.075702 3.571715 BFGS: 2343 14:49:02 -2943.392073 3.612392 BFGS: 2344 14:49:02 -2943.704354 3.653694 BFGS: 2345 14:49:02 -2944.015105 3.694047 BFGS: 2346 14:49:03 -2944.324024 3.733450 BFGS: 2347 14:49:03 -2944.632069 3.769575 BFGS: 2348 14:49:03 -2944.937266 3.809706 BFGS: 2349 14:49:03 -2945.241177 3.846802 BFGS: 2350 14:49:04 -2945.544854 3.881723 BFGS: 2351 14:49:04 -2945.847991 3.914790 BFGS: 2352 14:49:04 -2946.150940 3.945997 BFGS: 2353 14:49:05 -2946.454000 3.972610 BFGS: 2354 14:49:05 -2946.755822 4.002026 BFGS: 2355 14:49:05 -2947.058787 4.016242 BFGS: 2356 14:49:06 -2947.361269 4.046122 BFGS: 2357 14:49:06 -2947.664188 4.073000 BFGS: 2358 14:49:06 -2947.967386 4.094119 BFGS: 2359 14:49:06 -2948.271262 4.111597 BFGS: 2360 14:49:07 -2948.575652 4.126236 BFGS: 2361 14:49:07 -2948.880774 4.138251 BFGS: 2362 14:49:07 -2949.186754 4.145508 BFGS: 2363 14:49:08 -2949.494433 4.154768 BFGS: 2364 14:49:08 -2949.801485 4.159046 BFGS: 2365 14:49:08 -2950.110587 4.183870 BFGS: 2366 14:49:09 -2950.418311 4.169084 BFGS: 2367 14:49:09 -2950.727967 4.161132 BFGS: 2368 14:49:09 -2951.038033 4.160116 BFGS: 2369 14:49:09 -2951.349135 4.146663 BFGS: 2370 14:49:10 -2951.660818 4.133403 BFGS: 2371 14:49:10 -2951.973622 4.118061 BFGS: 2372 14:49:10 -2952.287066 4.100202 BFGS: 2373 14:49:11 -2952.601769 4.079519 BFGS: 2374 14:49:11 -2952.915620 4.054190 BFGS: 2375 14:49:11 -2953.231977 4.029381 BFGS: 2376 14:49:12 -2953.548025 4.000852 BFGS: 2377 14:49:12 -2953.865058 3.968666 BFGS: 2378 14:49:12 -2954.180415 3.933586 BFGS: 2379 14:49:12 -2954.498556 3.895364 BFGS: 2380 14:49:13 -2954.815300 3.853601 BFGS: 2381 14:49:13 -2955.133029 3.804870 BFGS: 2382 14:49:13 -2955.449657 3.758515 BFGS: 2383 14:49:14 -2955.766389 3.706563 BFGS: 2384 14:49:14 -2956.081914 3.659484 BFGS: 2385 14:49:14 -2956.396660 3.594659 BFGS: 2386 14:49:14 -2956.709844 3.529037 BFGS: 2387 14:49:15 -2957.021511 3.460247 BFGS: 2388 14:49:15 -2957.330974 3.387756 BFGS: 2389 14:49:15 -2957.638039 3.341238 BFGS: 2390 14:49:16 -2957.941674 3.241423 BFGS: 2391 14:49:16 -2958.242794 3.149435 BFGS: 2392 14:49:16 -2958.539666 3.056969 BFGS: 2393 14:49:17 -2958.831901 2.982826 BFGS: 2394 14:49:17 -2959.119427 2.866409 BFGS: 2395 14:49:17 -2959.400041 2.762423 BFGS: 2396 14:49:18 -2959.674955 2.651785 BFGS: 2397 14:49:18 -2959.941049 2.565508 BFGS: 2398 14:49:18 -2960.198293 2.440386 BFGS: 2399 14:49:19 -2960.445247 2.295106 BFGS: 2400 14:49:19 -2960.680085 2.152694 BFGS: 2401 14:49:19 -2960.901712 2.006546 BFGS: 2402 14:49:20 -2961.108284 1.853663 BFGS: 2403 14:49:20 -2961.298651 1.729297 BFGS: 2404 14:49:20 -2961.469174 1.720576 BFGS: 2405 14:49:20 -2961.619013 1.703128 BFGS: 2406 14:49:21 -2961.744172 1.668216 BFGS: 2407 14:49:21 -2961.841390 1.619963 BFGS: 2408 14:49:21 -2961.906329 1.553175 BFGS: 2409 14:49:22 -2961.931872 1.488978 BFGS: 2410 14:49:22 -2961.944352 1.425488 BFGS: 2411 14:49:22 -2961.952394 1.346815 BFGS: 2412 14:49:22 -2961.958956 1.247691 BFGS: 2413 14:49:23 -2961.963035 1.325694 BFGS: 2414 14:49:23 -2961.965824 1.468214 BFGS: 2415 14:49:23 -2961.967015 1.512033 BFGS: 2416 14:49:24 -2961.967797 1.591389 BFGS: 2417 14:49:24 -2961.967962 1.592194 BFGS: 2418 14:49:24 -2961.969099 1.602847 BFGS: 2419 14:49:24 -2961.970667 1.599394 BFGS: 2420 14:49:25 -2961.974057 1.584675 BFGS: 2421 14:49:25 -2961.980295 1.551285 BFGS: 2422 14:49:25 -2961.993929 1.482312 BFGS: 2423 14:49:26 -2962.024106 1.349029 BFGS: 2424 14:49:26 -2962.091156 1.840116 BFGS: 2425 14:49:26 -2962.169264 2.025321 BFGS: 2426 14:49:26 -2962.252469 2.009210 BFGS: 2427 14:49:27 -2962.337181 1.862340 BFGS: 2428 14:49:27 -2962.420371 1.607750 BFGS: 2429 14:49:27 -2962.493847 1.274732 BFGS: 2430 14:49:27 -2962.551952 0.876574 BFGS: 2431 14:49:28 -2962.588005 0.431323 BFGS: 2432 14:49:28 -2962.597790 0.041090 BFGS: 2433 14:49:28 -2962.597968 0.017143 BFGS: 2434 14:49:29 -2962.598037 0.001377 BFGS: 2435 14:49:29 -2962.598037 0.000342 BFGS: 2436 14:49:29 -2962.598037 0.000049 BFGS: 2437 14:49:30 -2962.598037 0.000012 BFGS: 2438 14:49:30 -2962.598037 0.000007 BFGS: 2439 14:49:30 -2962.598037 0.000002 BFGS: 2440 14:49:31 -2962.598037 0.000000 BFGS: 2441 14:49:31 -2962.598037 0.000000 BFGS: 2442 14:49:31 -2962.598037 0.000000 BFGS: 2443 14:49:32 -2962.598037 0.000000 Minimization converged after 2443 steps. Maximum force component: 7.162800883479478e-09 eV/Angstrom Maximum stress component: 5.388119836606671e-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 = [[5.00000000e-01 3.79545748e-31 3.16968383e-31] [1.00000000e+00 5.00000000e-01 1.66896453e-16] [5.00000000e-01 5.00000000e-01 1.66896453e-16] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.84697830e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 2.84697830e-01 2.50000000e-01] [7.15302170e-01 7.15302170e-01 2.50000000e-01] [9.51364497e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 6.18031163e-01 5.83333333e-01] [3.81968837e-01 4.86355032e-02 5.83333333e-01] [6.18031163e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.51364497e-01 9.16666667e-01] [4.86355032e-02 3.81968837e-01 9.16666667e-01] [7.15302170e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 7.15302170e-01 7.50000000e-01] [2.84697830e-01 2.84697830e-01 7.50000000e-01] [3.81968837e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 4.86355032e-02 8.33333333e-02] [9.51364497e-01 6.18031163e-01 8.33333333e-02] [4.86355032e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 3.81968837e-01 4.16666667e-01] [6.18031163e-01 9.51364497e-01 4.16666667e-01] [5.76249214e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 5.76249214e-01 2.50000000e-01] [4.23750786e-01 4.23750786e-01 2.50000000e-01] [2.42915881e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.09582548e-01 5.83333333e-01] [9.04174522e-02 7.57084119e-01 5.83333333e-01] [9.09582548e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.42915881e-01 9.16666667e-01] [7.57084119e-01 9.04174522e-02 9.16666667e-01] [4.23750786e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 4.23750786e-01 7.50000000e-01] [5.76249214e-01 5.76249214e-01 7.50000000e-01] [9.04174522e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.57084119e-01 8.33333333e-02] [2.42915881e-01 9.09582548e-01 8.33333333e-02] [7.57084119e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.04174522e-02 4.16666667e-01] [9.09582548e-01 2.42915881e-01 4.16666667e-01] [7.05629919e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 7.05629919e-01 2.50000000e-01] [2.94370081e-01 2.94370081e-01 2.50000000e-01] [3.72296585e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 3.89632519e-02 5.83333333e-01] [9.61036748e-01 6.27703415e-01 5.83333333e-01] [3.89632519e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.72296585e-01 9.16666667e-01] [6.27703415e-01 9.61036748e-01 9.16666667e-01] [2.94370081e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.94370081e-01 7.50000000e-01] [7.05629919e-01 7.05629919e-01 7.50000000e-01] [9.61036748e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.27703415e-01 8.33333333e-02] [3.72296585e-01 3.89632519e-02 8.33333333e-02] [6.27703415e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.61036748e-01 4.16666667e-01] [3.89632519e-02 3.72296585e-01 4.16666667e-01] [2.37844991e-01 1.73899974e-01 4.55866793e-01] [8.26100026e-01 6.39450172e-02 4.55866793e-01] [9.36054983e-01 7.62155009e-01 4.55866793e-01] [1.73899974e-01 2.37844991e-01 4.41332072e-02] [6.39450172e-02 8.26100026e-01 4.41332072e-02] [7.62155009e-01 9.36054983e-01 4.41332072e-02] [9.04511657e-01 5.07233307e-01 7.89200126e-01] [4.92766693e-01 3.97278351e-01 7.89200126e-01] [6.02721649e-01 9.54883426e-02 7.89200126e-01] [8.40566640e-01 5.71178324e-01 3.77466541e-01] [7.30611684e-01 1.59433360e-01 3.77466541e-01] [4.28821676e-01 2.69388316e-01 3.77466541e-01] [5.71178324e-01 8.40566640e-01 1.22533459e-01] [1.59433360e-01 7.30611684e-01 1.22533459e-01] [2.69388316e-01 4.28821676e-01 1.22533459e-01] [5.07233307e-01 9.04511657e-01 7.10799874e-01] [3.97278351e-01 4.92766693e-01 7.10799874e-01] [9.54883426e-02 6.02721649e-01 7.10799874e-01] [7.62155009e-01 8.26100026e-01 5.44133207e-01] [1.73899974e-01 9.36054983e-01 5.44133207e-01] [6.39450172e-02 2.37844991e-01 5.44133207e-01] [8.26100026e-01 7.62155009e-01 9.55866793e-01] [9.36054983e-01 1.73899974e-01 9.55866793e-01] [2.37844991e-01 6.39450172e-02 9.55866793e-01] [4.28821676e-01 1.59433360e-01 8.77466541e-01] [8.40566640e-01 2.69388316e-01 8.77466541e-01] [7.30611684e-01 5.71178324e-01 8.77466541e-01] [4.92766693e-01 9.54883426e-02 2.89200126e-01] [6.02721649e-01 5.07233307e-01 2.89200126e-01] [9.04511657e-01 3.97278351e-01 2.89200126e-01] [9.54883426e-02 4.92766693e-01 2.10799874e-01] [5.07233307e-01 6.02721649e-01 2.10799874e-01] [3.97278351e-01 9.04511657e-01 2.10799874e-01] [1.59433360e-01 4.28821676e-01 6.22533459e-01] [2.69388316e-01 8.40566640e-01 6.22533459e-01] [5.71178324e-01 7.30611684e-01 6.22533459e-01]] cellpar = Cell([[15.749798012215532, -5.447874203009694e-16, 3.244796681462949e-15], [-7.8748990061077695, 13.639725183051697, 3.4678771918158667e-15], [1.551535365988254e-15, 2.6602313645955297e-15, 2.4887684305439475]]) forces = [[ 1.41362061e-27 -1.83634704e-27 -1.39611884e-28] [ 9.71864171e-28 -3.06057840e-28 8.60056765e-44] [ 8.06205506e-28 -1.54941782e-27 -1.11689507e-28] [ 7.06810306e-28 6.12115681e-28 2.23379014e-28] [ 1.14856675e-27 -1.22423136e-27 -1.11689507e-28] [-1.43984990e-27 5.85813835e-28 -5.58447536e-29] [-3.53405153e-28 1.22423136e-27 2.23379014e-28] [-7.06810306e-28 1.43832975e-43 1.11689507e-28] [-1.14856675e-27 1.53028920e-27 1.11689507e-28] [-7.06810306e-28 -6.12115681e-28 -5.58447536e-29] [-2.65053865e-28 9.16824528e-45 -5.46067893e-44] [ 9.27688527e-28 -9.18173521e-28 -1.51533890e-43] [ 1.41362061e-27 -1.83634704e-27 -1.11689507e-28] [ 8.83512883e-28 -3.06057840e-28 6.78034134e-44] [ 8.83512883e-28 -1.53028920e-27 -1.11689507e-28] [ 7.06810306e-28 6.12115681e-28 2.23379014e-28] [ 1.06021546e-27 -1.22423136e-27 -1.11689507e-28] [-1.41362061e-27 6.12115681e-28 -6.27977745e-44] [-2.67300466e-09 9.24595548e-26 -5.51059364e-25] [ 1.33650233e-09 -2.31488994e-09 -5.88556874e-25] [ 1.33650233e-09 2.31488994e-09 1.13961624e-24] [-2.67300466e-09 9.24595548e-26 -5.51143131e-25] [ 1.33650233e-09 -2.31488994e-09 -5.88780253e-25] [ 1.33650233e-09 2.31488994e-09 1.13883441e-24] [-2.67300466e-09 9.28038699e-26 -5.51589889e-25] [ 1.33650233e-09 -2.31488994e-09 -5.88221806e-25] [ 1.33650233e-09 2.31488994e-09 1.13902987e-24] [ 2.67300466e-09 -9.24595548e-26 5.50752218e-25] [-1.33650233e-09 2.31488994e-09 5.88361418e-25] [-1.33650233e-09 -2.31488994e-09 -1.13939286e-24] [ 2.67300466e-09 -9.23065259e-26 5.51478200e-25] [-1.33650233e-09 2.31488994e-09 5.89003632e-25] [-1.33650233e-09 -2.31488994e-09 -1.13958832e-24] [ 2.67300466e-09 -9.24595548e-26 5.50696373e-25] [-1.33650233e-09 2.31488994e-09 5.88445185e-25] [-1.33650233e-09 -2.31488994e-09 -1.13947663e-24] [ 2.95449097e-09 -1.02196200e-25 6.08465219e-25] [-1.47724548e-09 2.55866423e-09 6.49698407e-25] [-1.47724548e-09 -2.55866423e-09 -1.25827532e-24] [ 2.95449097e-09 -1.01813628e-25 6.08311646e-25] [-1.47724548e-09 2.55866423e-09 6.50536078e-25] [-1.47724548e-09 -2.55866423e-09 -1.25912695e-24] [ 2.95449097e-09 -1.01813628e-25 6.08521064e-25] [-1.47724548e-09 2.55866423e-09 6.50089320e-25] [-1.47724548e-09 -2.55866423e-09 -1.25822645e-24] [-2.95449097e-09 1.02425744e-25 -6.08856133e-25] [ 1.47724548e-09 -2.55866423e-09 -6.50312699e-25] [ 1.47724548e-09 2.55866423e-09 1.25907459e-24] [-2.95449097e-09 1.02196200e-25 -6.08576909e-25] [ 1.47724548e-09 -2.55866423e-09 -6.50480233e-25] [ 1.47724548e-09 2.55866423e-09 1.25838701e-24] [-2.95449097e-09 1.02043171e-25 -6.08962587e-25] [ 1.47724548e-09 -2.55866423e-09 -6.50312699e-25] [ 1.47724548e-09 2.55866423e-09 1.25911299e-24] [ 7.16280088e-09 -2.47762150e-25 1.47591421e-24] [-3.58140044e-09 6.20316753e-09 1.57683777e-24] [-3.58140044e-09 -6.20316753e-09 -3.05332439e-24] [ 7.16280088e-09 -2.48374266e-25 1.47580252e-24] [-3.58140044e-09 6.20316753e-09 1.57692153e-24] [-3.58140044e-09 -6.20316753e-09 -3.05305912e-24] [ 7.16280088e-09 -2.47762150e-25 1.47565244e-24] [-3.58140044e-09 6.20316753e-09 1.57686569e-24] [-3.58140044e-09 -6.20316753e-09 -3.05317081e-24] [-7.16280088e-09 2.47150034e-25 -1.47580252e-24] [ 3.58140044e-09 -6.20316753e-09 -1.57633516e-24] [ 3.58140044e-09 6.20316753e-09 3.05289159e-24] [-7.16280088e-09 2.48374266e-25 -1.47557914e-24] [ 3.58140044e-09 -6.20316753e-09 -1.57680984e-24] [ 3.58140044e-09 6.20316753e-09 3.05283575e-24] [-7.16280088e-09 2.47150034e-25 -1.47602590e-24] [ 3.58140044e-09 -6.20316753e-09 -1.57703322e-24] [ 3.58140044e-09 6.20316753e-09 3.05303120e-24] [ 4.78841823e-09 3.25504028e-09 2.10224726e-09] [-5.21315669e-09 2.51937169e-09 2.10224726e-09] [ 4.24738456e-10 -5.77441197e-09 2.10224726e-09] [ 4.24738456e-10 5.77441197e-09 -2.10224726e-09] [ 4.78841823e-09 -3.25504028e-09 -2.10224726e-09] [-5.21315669e-09 -2.51937169e-09 -2.10224726e-09] [ 4.78841823e-09 3.25504028e-09 2.10224726e-09] [-5.21315669e-09 2.51937169e-09 2.10224726e-09] [ 4.24738456e-10 -5.77441197e-09 2.10224726e-09] [ 4.24738456e-10 5.77441197e-09 -2.10224726e-09] [ 4.78841823e-09 -3.25504028e-09 -2.10224726e-09] [-5.21315669e-09 -2.51937169e-09 -2.10224726e-09] [ 4.78841823e-09 3.25504028e-09 2.10224726e-09] [-5.21315669e-09 2.51937169e-09 2.10224726e-09] [ 4.24738456e-10 -5.77441197e-09 2.10224726e-09] [ 4.24738456e-10 5.77441197e-09 -2.10224726e-09] [ 4.78841823e-09 -3.25504028e-09 -2.10224726e-09] [-5.21315669e-09 -2.51937169e-09 -2.10224726e-09] [-4.78841823e-09 -3.25504028e-09 -2.10224726e-09] [ 5.21315669e-09 -2.51937169e-09 -2.10224726e-09] [-4.24738456e-10 5.77441197e-09 -2.10224726e-09] [-4.24738456e-10 -5.77441197e-09 2.10224726e-09] [-4.78841823e-09 3.25504028e-09 2.10224726e-09] [ 5.21315669e-09 2.51937169e-09 2.10224726e-09] [-4.78841823e-09 -3.25504028e-09 -2.10224726e-09] [ 5.21315669e-09 -2.51937169e-09 -2.10224726e-09] [-4.24738456e-10 5.77441197e-09 -2.10224726e-09] [-4.24738456e-10 -5.77441197e-09 2.10224726e-09] [-4.78841823e-09 3.25504028e-09 2.10224726e-09] [ 5.21315669e-09 2.51937169e-09 2.10224726e-09] [-4.78841823e-09 -3.25504028e-09 -2.10224726e-09] [ 5.21315669e-09 -2.51937169e-09 -2.10224726e-09] [-4.24738456e-10 5.77441197e-09 -2.10224726e-09] [-4.24738456e-10 -5.77441197e-09 2.10224726e-09] [-4.78841823e-09 3.25504028e-09 2.10224726e-09] [ 5.21315669e-09 2.51937169e-09 2.10224726e-09]] stress = [ 2.46896368e-10 2.46896368e-10 -5.38811984e-10 -4.25681488e-25 -1.68610354e-25 5.82662623e-26] energy per atom = -27.431463304841614 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0