element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_2fgh_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', '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: ['18.341729', '0.39545162', '0.43632765', '0.28420802', '0.72413643', '0.18764467', '0.67474924', '0.78935612', '0.22947111', '0.62867751'] 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 = [[0.43632765 0. 0. ] [0.28420802 0. 0. ] [0.22413643 0. 0.5 ] [0.50429848 0.49570152 0.68334619] [0.68030286 0.75981213 0.54916825]] spacegroup = 166 cell = [[18.3417, 0, 0], [-9.17085, 15.884378148593, 0], [0, 0, 7.2533]] ========================================= Step Time Energy fmax BFGS: 0 12:27:11 -622.281986 37.3711 BFGS: 1 12:27:11 -690.727016 14.5712 BFGS: 2 12:27:11 -719.527359 13.9114 BFGS: 3 12:27:11 -740.758998 9.6946 BFGS: 4 12:27:12 -758.880587 11.6155 BFGS: 5 12:27:12 -772.522461 7.2468 BFGS: 6 12:27:12 -782.915706 5.9607 BFGS: 7 12:27:12 -791.428395 6.1142 BFGS: 8 12:27:12 -799.364258 6.7536 BFGS: 9 12:27:13 -807.816740 7.5030 BFGS: 10 12:27:13 -817.140211 8.6440 BFGS: 11 12:27:13 -827.179935 6.5036 BFGS: 12 12:27:13 -831.749603 10.5582 BFGS: 13 12:27:14 -835.953821 4.7899 BFGS: 14 12:27:14 -839.192297 4.1327 BFGS: 15 12:27:14 -842.002932 3.6927 BFGS: 16 12:27:14 -844.797614 3.4154 BFGS: 17 12:27:15 -847.655491 3.3824 BFGS: 18 12:27:15 -850.604165 3.3461 BFGS: 19 12:27:15 -853.645862 3.4146 BFGS: 20 12:27:15 -856.775255 3.6166 BFGS: 21 12:27:16 -859.960817 3.8225 BFGS: 22 12:27:16 -863.042182 4.0915 BFGS: 23 12:27:16 -865.270504 4.0156 BFGS: 24 12:27:17 -869.719513 3.2857 BFGS: 25 12:27:17 -874.064204 3.6593 BFGS: 26 12:27:17 -878.946482 4.3325 BFGS: 27 12:27:18 -884.474683 5.0943 BFGS: 28 12:27:18 -890.742910 5.9239 BFGS: 29 12:27:19 -897.852694 6.8039 BFGS: 30 12:27:19 -905.910044 7.7128 BFGS: 31 12:27:20 -915.015465 8.6197 BFGS: 32 12:27:20 -925.242674 9.4810 BFGS: 33 12:27:20 -936.626574 10.2338 BFGS: 34 12:27:21 -949.147149 10.7915 BFGS: 35 12:27:21 -962.717398 11.0322 BFGS: 36 12:27:21 -977.216626 10.7917 BFGS: 37 12:27:22 -994.139903 9.9718 BFGS: 38 12:27:23 -1013.021011 7.8835 BFGS: 39 12:27:23 -1029.903124 7.0924 BFGS: 40 12:27:24 -1042.672289 8.2069 BFGS: 41 12:27:24 -1054.881368 9.4193 BFGS: 42 12:27:24 -1065.830148 10.8590 BFGS: 43 12:27:25 -1076.803416 12.4769 BFGS: 44 12:27:25 -1088.898523 14.0279 BFGS: 45 12:27:26 -1099.498974 15.2082 BFGS: 46 12:27:26 -1110.141625 16.3505 BFGS: 47 12:27:27 -1121.085752 17.4121 BFGS: 48 12:27:28 -1132.472756 18.3276 BFGS: 49 12:27:28 -1144.273880 18.9922 BFGS: 50 12:27:29 -1156.306544 19.2407 BFGS: 51 12:27:29 -1168.122733 18.9173 BFGS: 52 12:27:30 -1179.317439 17.8397 BFGS: 53 12:27:30 -1189.474402 15.9547 BFGS: 54 12:27:31 -1197.872755 13.5105 BFGS: 55 12:27:31 -1203.753495 11.3220 BFGS: 56 12:27:32 -1208.053096 9.6048 BFGS: 57 12:27:32 -1211.412196 8.7202 BFGS: 58 12:27:33 -1214.202841 8.9020 BFGS: 59 12:27:33 -1216.641795 9.0806 BFGS: 60 12:27:34 -1218.852144 9.2550 BFGS: 61 12:27:34 -1220.901691 9.4263 BFGS: 62 12:27:35 -1222.833536 9.5944 BFGS: 63 12:27:36 -1224.675835 9.7593 BFGS: 64 12:27:36 -1226.447257 9.9211 BFGS: 65 12:27:37 -1228.160575 10.0798 BFGS: 66 12:27:37 -1229.824710 10.2355 BFGS: 67 12:27:38 -1231.445972 10.3881 BFGS: 68 12:27:38 -1233.028833 10.5376 BFGS: 69 12:27:39 -1234.576445 10.6838 BFGS: 70 12:27:40 -1236.090974 10.8266 BFGS: 71 12:27:41 -1237.573853 10.9660 BFGS: 72 12:27:41 -1239.025956 11.1018 BFGS: 73 12:27:42 -1240.447738 11.2338 BFGS: 74 12:27:43 -1241.839340 11.3619 BFGS: 75 12:27:43 -1243.200674 11.4859 BFGS: 76 12:27:44 -1244.531490 11.6055 BFGS: 77 12:27:44 -1245.831435 11.7207 BFGS: 78 12:27:45 -1247.100099 11.8313 BFGS: 79 12:27:45 -1248.337062 11.9371 BFGS: 80 12:27:46 -1249.541927 12.0381 BFGS: 81 12:27:47 -1250.714406 12.1353 BFGS: 82 12:27:48 -1251.854204 12.2259 BFGS: 83 12:27:48 -1252.961339 12.3114 BFGS: 84 12:27:48 -1254.035694 12.3918 BFGS: 85 12:27:49 -1255.077386 12.4671 BFGS: 86 12:27:50 -1256.086727 12.5371 BFGS: 87 12:27:50 -1257.064202 12.6021 BFGS: 88 12:27:51 -1258.010468 12.6620 BFGS: 89 12:27:52 -1258.926985 12.7178 BFGS: 90 12:27:52 -1259.816067 12.7696 BFGS: 91 12:27:53 -1260.675353 12.8151 BFGS: 92 12:27:53 -1261.507600 12.8563 BFGS: 93 12:27:54 -1262.314035 12.8959 BFGS: 94 12:27:54 -1263.099447 12.9306 BFGS: 95 12:27:54 -1263.860448 12.9598 BFGS: 96 12:27:55 -1264.600024 12.9855 BFGS: 97 12:27:55 -1265.319553 13.0078 BFGS: 98 12:27:56 -1266.020605 13.0269 BFGS: 99 12:27:56 -1266.704708 13.0431 BFGS: 100 12:27:56 -1267.373346 13.0567 BFGS: 101 12:27:56 -1268.027946 13.0679 BFGS: 102 12:27:57 -1268.669868 13.0768 BFGS: 103 12:27:57 -1269.300479 13.0867 BFGS: 104 12:27:58 -1269.921290 13.0971 BFGS: 105 12:27:59 -1270.533027 13.1110 BFGS: 106 12:27:59 -1271.135450 13.1114 BFGS: 107 12:28:00 -1271.732059 13.1122 BFGS: 108 12:28:00 -1272.322414 13.1117 BFGS: 109 12:28:01 -1272.907394 13.1102 BFGS: 110 12:28:01 -1273.487709 13.1078 BFGS: 111 12:28:02 -1274.064015 13.1046 BFGS: 112 12:28:02 -1274.636901 13.1006 BFGS: 113 12:28:02 -1275.206898 13.0959 BFGS: 114 12:28:03 -1275.774478 13.0907 BFGS: 115 12:28:03 -1276.340063 13.0850 BFGS: 116 12:28:04 -1276.904180 13.0865 BFGS: 117 12:28:04 -1277.466586 13.0793 BFGS: 118 12:28:05 -1278.028487 13.0724 BFGS: 119 12:28:05 -1278.589643 13.0653 BFGS: 120 12:28:06 -1279.150290 13.0578 BFGS: 121 12:28:06 -1279.710620 13.0502 BFGS: 122 12:28:07 -1280.270809 13.0423 BFGS: 123 12:28:07 -1280.831010 13.0343 BFGS: 124 12:28:08 -1281.391355 13.0261 BFGS: 125 12:28:08 -1281.952055 13.0204 BFGS: 126 12:28:09 -1282.513645 13.0128 BFGS: 127 12:28:09 -1283.075356 13.0047 BFGS: 128 12:28:10 -1283.637327 12.9961 BFGS: 129 12:28:10 -1284.199861 12.9875 BFGS: 130 12:28:11 -1284.763015 12.9788 BFGS: 131 12:28:11 -1285.326837 12.9700 BFGS: 132 12:28:12 -1285.891364 12.9612 BFGS: 133 12:28:12 -1286.456627 12.9523 BFGS: 134 12:28:13 -1287.022651 12.9434 BFGS: 135 12:28:14 -1287.589457 12.9345 BFGS: 136 12:28:14 -1288.157060 12.9256 BFGS: 137 12:28:15 -1288.725473 12.9166 BFGS: 138 12:28:15 -1289.294705 12.9076 BFGS: 139 12:28:16 -1289.864784 12.8995 BFGS: 140 12:28:16 -1290.435258 12.8896 BFGS: 141 12:28:16 -1291.007498 12.8863 BFGS: 142 12:28:17 -1291.580960 12.8779 BFGS: 143 12:28:18 -1292.154793 12.8689 BFGS: 144 12:28:18 -1292.729432 12.8599 BFGS: 145 12:28:19 -1293.304847 12.8509 BFGS: 146 12:28:19 -1293.881034 12.8419 BFGS: 147 12:28:20 -1294.457989 12.8328 BFGS: 148 12:28:20 -1295.035709 12.8238 BFGS: 149 12:28:21 -1295.614188 12.8147 BFGS: 150 12:28:21 -1296.193423 12.8057 BFGS: 151 12:28:21 -1296.773409 12.7966 BFGS: 152 12:28:22 -1297.354143 12.7875 BFGS: 153 12:28:22 -1297.935655 12.7813 BFGS: 154 12:28:23 -1298.517690 12.7719 BFGS: 155 12:28:23 -1299.100663 12.7627 BFGS: 156 12:28:24 -1299.684369 12.7536 BFGS: 157 12:28:24 -1300.268798 12.7444 BFGS: 158 12:28:25 -1300.853945 12.7352 BFGS: 159 12:28:25 -1301.439805 12.7260 BFGS: 160 12:28:26 -1302.026378 12.7168 BFGS: 161 12:28:26 -1302.613661 12.7075 BFGS: 162 12:28:27 -1303.201651 12.6982 BFGS: 163 12:28:27 -1303.790492 12.6945 BFGS: 164 12:28:28 -1304.379648 12.6855 BFGS: 165 12:28:28 -1304.969221 12.6760 BFGS: 166 12:28:28 -1305.559561 12.6665 BFGS: 167 12:28:29 -1306.150608 12.6571 BFGS: 168 12:28:29 -1306.742360 12.6476 BFGS: 169 12:28:30 -1307.334816 12.6381 BFGS: 170 12:28:30 -1307.927977 12.6285 BFGS: 171 12:28:31 -1308.521847 12.6189 BFGS: 172 12:28:31 -1309.116426 12.6093 BFGS: 173 12:28:32 -1309.711719 12.5996 BFGS: 174 12:28:32 -1310.307727 12.5898 BFGS: 175 12:28:33 -1310.904454 12.5801 BFGS: 176 12:28:33 -1311.501905 12.5703 BFGS: 177 12:28:34 -1312.100082 12.5604 BFGS: 178 12:28:34 -1312.698990 12.5505 BFGS: 179 12:28:34 -1313.298635 12.5405 BFGS: 180 12:28:34 -1313.899020 12.5305 BFGS: 181 12:28:35 -1314.500153 12.5205 BFGS: 182 12:28:35 -1315.102038 12.5103 BFGS: 183 12:28:36 -1315.704681 12.5002 BFGS: 184 12:28:37 -1316.308090 12.4899 BFGS: 185 12:28:37 -1316.912272 12.4796 BFGS: 186 12:28:37 -1317.517233 12.4693 BFGS: 187 12:28:38 -1318.122982 12.4589 BFGS: 188 12:28:38 -1318.729527 12.4484 BFGS: 189 12:28:39 -1319.336886 12.4370 BFGS: 190 12:28:39 -1319.945474 12.4273 BFGS: 191 12:28:40 -1320.554195 12.4165 BFGS: 192 12:28:40 -1321.163796 12.4057 BFGS: 193 12:28:41 -1321.774259 12.3948 BFGS: 194 12:28:41 -1322.385594 12.3839 BFGS: 195 12:28:42 -1322.997811 12.3728 BFGS: 196 12:28:42 -1323.610920 12.3618 BFGS: 197 12:28:43 -1324.224934 12.3506 BFGS: 198 12:28:43 -1324.839863 12.3393 BFGS: 199 12:28:44 -1325.455720 12.3280 BFGS: 200 12:28:44 -1326.072516 12.3166 BFGS: 201 12:28:45 -1326.690265 12.3051 BFGS: 202 12:28:46 -1327.308979 12.2936 BFGS: 203 12:28:46 -1327.928673 12.2819 BFGS: 204 12:28:47 -1328.549358 12.2701 BFGS: 205 12:28:47 -1329.171051 12.2583 BFGS: 206 12:28:48 -1329.793764 12.2464 BFGS: 207 12:28:48 -1330.417514 12.2343 BFGS: 208 12:28:48 -1331.042313 12.2222 BFGS: 209 12:28:49 -1331.668179 12.2100 BFGS: 210 12:28:49 -1332.295127 12.1977 BFGS: 211 12:28:50 -1332.923172 12.1852 BFGS: 212 12:28:50 -1333.552330 12.1727 BFGS: 213 12:28:51 -1334.182619 12.1601 BFGS: 214 12:28:51 -1334.814120 12.1522 BFGS: 215 12:28:52 -1335.446439 12.1394 BFGS: 216 12:28:53 -1336.079848 12.1263 BFGS: 217 12:28:53 -1336.714508 12.1132 BFGS: 218 12:28:54 -1337.350405 12.1000 BFGS: 219 12:28:54 -1337.987552 12.0866 BFGS: 220 12:28:54 -1338.625962 12.0732 BFGS: 221 12:28:55 -1339.265652 12.0597 BFGS: 222 12:28:55 -1339.906759 12.0507 BFGS: 223 12:28:56 -1340.549352 12.0372 BFGS: 224 12:28:56 -1341.193058 12.0233 BFGS: 225 12:28:57 -1341.838153 12.0093 BFGS: 226 12:28:57 -1342.484613 11.9952 BFGS: 227 12:28:58 -1343.132458 11.9809 BFGS: 228 12:28:58 -1343.781706 11.9666 BFGS: 229 12:28:59 -1344.432378 11.9520 BFGS: 230 12:28:59 -1345.084494 11.9374 BFGS: 231 12:28:59 -1345.738074 11.9226 BFGS: 232 12:29:00 -1346.393140 11.9076 BFGS: 233 12:29:00 -1347.049712 11.8925 BFGS: 234 12:29:01 -1347.707811 11.8773 BFGS: 235 12:29:02 -1348.367459 11.8619 BFGS: 236 12:29:02 -1349.028677 11.8463 BFGS: 237 12:29:03 -1349.691487 11.8306 BFGS: 238 12:29:03 -1350.355910 11.8148 BFGS: 239 12:29:03 -1351.021969 11.7987 BFGS: 240 12:29:04 -1351.689685 11.7826 BFGS: 241 12:29:04 -1352.359081 11.7662 BFGS: 242 12:29:05 -1353.030177 11.7497 BFGS: 243 12:29:05 -1353.702998 11.7330 BFGS: 244 12:29:06 -1354.377564 11.7162 BFGS: 245 12:29:06 -1355.053898 11.6991 BFGS: 246 12:29:07 -1355.732022 11.6819 BFGS: 247 12:29:07 -1356.411959 11.6646 BFGS: 248 12:29:08 -1357.093730 11.6470 BFGS: 249 12:29:08 -1357.777358 11.6292 BFGS: 250 12:29:09 -1358.462865 11.6113 BFGS: 251 12:29:09 -1359.150273 11.5932 BFGS: 252 12:29:09 -1359.839604 11.5749 BFGS: 253 12:29:10 -1360.530880 11.5564 BFGS: 254 12:29:10 -1361.224123 11.5377 BFGS: 255 12:29:11 -1361.919354 11.5188 BFGS: 256 12:29:11 -1362.616596 11.4997 BFGS: 257 12:29:12 -1363.315869 11.4804 BFGS: 258 12:29:12 -1364.017195 11.4609 BFGS: 259 12:29:13 -1364.720596 11.4411 BFGS: 260 12:29:13 -1365.426091 11.4212 BFGS: 261 12:29:13 -1366.133703 11.4011 BFGS: 262 12:29:14 -1366.843464 11.3815 BFGS: 263 12:29:14 -1367.554769 11.3602 BFGS: 264 12:29:15 -1368.269134 11.3397 BFGS: 265 12:29:15 -1368.985493 11.3187 BFGS: 266 12:29:16 -1369.704073 11.2976 BFGS: 267 12:29:16 -1370.424858 11.2762 BFGS: 268 12:29:17 -1371.147875 11.2546 BFGS: 269 12:29:17 -1371.873143 11.2327 BFGS: 270 12:29:17 -1372.600679 11.2107 BFGS: 271 12:29:18 -1373.330503 11.1883 BFGS: 272 12:29:18 -1374.062632 11.1658 BFGS: 273 12:29:19 -1374.797084 11.1430 BFGS: 274 12:29:19 -1375.533875 11.1199 BFGS: 275 12:29:20 -1376.273023 11.0966 BFGS: 276 12:29:20 -1377.014542 11.0731 BFGS: 277 12:29:21 -1377.758449 11.0493 BFGS: 278 12:29:21 -1378.504758 11.0253 BFGS: 279 12:29:22 -1379.253484 11.0010 BFGS: 280 12:29:22 -1380.004641 10.9764 BFGS: 281 12:29:23 -1380.758242 10.9516 BFGS: 282 12:29:23 -1381.514299 10.9266 BFGS: 283 12:29:24 -1382.272826 10.9013 BFGS: 284 12:29:24 -1383.033832 10.8757 BFGS: 285 12:29:25 -1383.797328 10.8499 BFGS: 286 12:29:26 -1384.563325 10.8238 BFGS: 287 12:29:26 -1385.331832 10.7974 BFGS: 288 12:29:27 -1386.102857 10.7708 BFGS: 289 12:29:28 -1386.876407 10.7439 BFGS: 290 12:29:29 -1387.652490 10.7167 BFGS: 291 12:29:29 -1388.431111 10.6893 BFGS: 292 12:29:30 -1389.212275 10.6616 BFGS: 293 12:29:30 -1389.995986 10.6337 BFGS: 294 12:29:31 -1390.782247 10.6055 BFGS: 295 12:29:31 -1391.571061 10.5770 BFGS: 296 12:29:31 -1392.362455 10.5566 BFGS: 297 12:29:32 -1393.155791 10.5275 BFGS: 298 12:29:32 -1393.951829 10.4982 BFGS: 299 12:29:33 -1394.750395 10.4687 BFGS: 300 12:29:33 -1395.551540 10.4388 BFGS: 301 12:29:34 -1396.355240 10.4088 BFGS: 302 12:29:34 -1397.161498 10.3784 BFGS: 303 12:29:35 -1397.970303 10.3478 BFGS: 304 12:29:35 -1398.781649 10.3169 BFGS: 305 12:29:36 -1399.595525 10.2858 BFGS: 306 12:29:36 -1400.411920 10.2544 BFGS: 307 12:29:37 -1401.230822 10.2228 BFGS: 308 12:29:38 -1402.052217 10.1909 BFGS: 309 12:29:38 -1402.876089 10.1588 BFGS: 310 12:29:39 -1403.702422 10.1264 BFGS: 311 12:29:39 -1404.531197 10.0938 BFGS: 312 12:29:40 -1405.362395 10.0610 BFGS: 313 12:29:41 -1406.195993 10.0279 BFGS: 314 12:29:41 -1407.031969 9.9946 BFGS: 315 12:29:42 -1407.870297 9.9611 BFGS: 316 12:29:42 -1408.710951 9.9274 BFGS: 317 12:29:43 -1409.553902 9.8935 BFGS: 318 12:29:43 -1410.399120 9.8593 BFGS: 319 12:29:43 -1411.246571 9.8250 BFGS: 320 12:29:44 -1412.096223 9.7905 BFGS: 321 12:29:44 -1412.948039 9.7557 BFGS: 322 12:29:45 -1413.801980 9.7208 BFGS: 323 12:29:45 -1414.658007 9.6858 BFGS: 324 12:29:46 -1415.516077 9.6505 BFGS: 325 12:29:46 -1416.376145 9.6151 BFGS: 326 12:29:47 -1417.238164 9.5796 BFGS: 327 12:29:48 -1418.102087 9.5439 BFGS: 328 12:29:48 -1418.967861 9.5081 BFGS: 329 12:29:49 -1419.835432 9.4721 BFGS: 330 12:29:49 -1420.704746 9.4360 BFGS: 331 12:29:49 -1421.575744 9.3998 BFGS: 332 12:29:50 -1422.448366 9.3636 BFGS: 333 12:29:50 -1423.322548 9.3272 BFGS: 334 12:29:51 -1424.198224 9.2907 BFGS: 335 12:29:52 -1425.075328 9.2541 BFGS: 336 12:29:52 -1425.953789 9.2175 BFGS: 337 12:29:52 -1426.833534 9.1809 BFGS: 338 12:29:53 -1427.714487 9.1441 BFGS: 339 12:29:53 -1428.596571 9.1074 BFGS: 340 12:29:54 -1429.479705 9.0706 BFGS: 341 12:29:54 -1430.363806 9.0338 BFGS: 342 12:29:55 -1431.248790 8.9970 BFGS: 343 12:29:55 -1432.134568 8.9601 BFGS: 344 12:29:56 -1433.021084 8.9268 BFGS: 345 12:29:57 -1433.907839 8.8899 BFGS: 346 12:29:57 -1434.795321 8.8532 BFGS: 347 12:29:58 -1435.683088 8.8164 BFGS: 348 12:29:59 -1436.571279 8.7797 BFGS: 349 12:29:59 -1437.459736 8.7515 BFGS: 350 12:29:59 -1438.346871 8.7143 BFGS: 351 12:30:00 -1439.235026 8.6781 BFGS: 352 12:30:00 -1440.122376 8.6413 BFGS: 353 12:30:01 -1441.010066 8.6050 BFGS: 354 12:30:02 -1441.897136 8.5685 BFGS: 355 12:30:02 -1442.784078 8.5323 BFGS: 356 12:30:03 -1443.670348 8.4960 BFGS: 357 12:30:03 -1444.556137 8.4600 BFGS: 358 12:30:03 -1445.441101 8.4241 BFGS: 359 12:30:03 -1446.325286 8.3883 BFGS: 360 12:30:03 -1447.208445 8.3526 BFGS: 361 12:30:04 -1448.090551 8.3171 BFGS: 362 12:30:04 -1448.971407 8.2818 BFGS: 363 12:30:04 -1449.850946 8.2466 BFGS: 364 12:30:04 -1450.728999 8.2116 BFGS: 365 12:30:04 -1451.605476 8.1767 BFGS: 366 12:30:04 -1452.480225 8.1420 BFGS: 367 12:30:05 -1453.353143 8.1076 BFGS: 368 12:30:05 -1454.224088 8.0732 BFGS: 369 12:30:06 -1455.092950 8.0391 BFGS: 370 12:30:07 -1455.959595 8.0052 BFGS: 371 12:30:07 -1456.823911 7.9714 BFGS: 372 12:30:08 -1457.685767 7.9379 BFGS: 373 12:30:08 -1458.545052 7.9045 BFGS: 374 12:30:09 -1459.401640 7.8713 BFGS: 375 12:30:09 -1460.255563 7.8387 BFGS: 376 12:30:10 -1461.106011 7.8050 BFGS: 377 12:30:10 -1461.955308 7.7735 BFGS: 378 12:30:11 -1462.799759 7.7403 BFGS: 379 12:30:11 -1463.642477 7.7091 BFGS: 380 12:30:12 -1464.480532 7.6849 BFGS: 381 12:30:12 -1465.317944 7.6552 BFGS: 382 12:30:13 -1466.148047 7.6212 BFGS: 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-1894.629794 15.5266 BFGS: 1214 12:36:25 -1900.030321 15.6327 BFGS: 1215 12:36:25 -1905.889128 15.7331 BFGS: 1216 12:36:26 -1912.228739 15.8245 BFGS: 1217 12:36:27 -1919.066875 15.9010 BFGS: 1218 12:36:27 -1926.416546 15.9590 BFGS: 1219 12:36:28 -1934.342314 15.9951 BFGS: 1220 12:36:28 -1941.222174 15.9960 BFGS: 1221 12:36:29 -1947.389208 15.9627 BFGS: 1222 12:36:29 -1953.571152 15.9180 BFGS: 1223 12:36:30 -1959.996360 15.8417 BFGS: 1224 12:36:30 -1966.982650 15.7260 BFGS: 1225 12:36:30 -1973.668559 15.5848 BFGS: 1226 12:36:31 -1979.357943 15.4396 BFGS: 1227 12:36:31 -1984.232582 15.3105 BFGS: 1228 12:36:31 -1988.493633 15.1822 BFGS: 1229 12:36:31 -1992.311243 15.0658 BFGS: 1230 12:36:31 -1995.805023 14.9540 BFGS: 1231 12:36:31 -1999.059652 14.8415 BFGS: 1232 12:36:32 -2002.138888 14.7351 BFGS: 1233 12:36:32 -2005.078996 14.6305 BFGS: 1234 12:36:32 -2007.911733 14.5264 BFGS: 1235 12:36:33 -2010.660478 14.4234 BFGS: 1236 12:36:34 -2013.349375 14.3245 BFGS: 1237 12:36:34 -2015.978215 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BFGS: 1362 12:37:37 -2165.162448 8.6158 BFGS: 1363 12:37:37 -2166.785560 8.5642 BFGS: 1364 12:37:37 -2168.423019 8.5073 BFGS: 1365 12:37:38 -2170.072523 8.4444 BFGS: 1366 12:37:39 -2171.733516 8.3782 BFGS: 1367 12:37:39 -2173.404669 8.3066 BFGS: 1368 12:37:39 -2175.085506 8.2319 BFGS: 1369 12:37:39 -2176.773627 8.1530 BFGS: 1370 12:37:39 -2178.467848 8.2216 BFGS: 1371 12:37:39 -2180.166539 8.3097 BFGS: 1372 12:37:40 -2181.868261 8.3950 BFGS: 1373 12:37:40 -2183.572126 8.4850 BFGS: 1374 12:37:40 -2185.276566 8.5672 BFGS: 1375 12:37:40 -2186.979794 8.6526 BFGS: 1376 12:37:41 -2188.679677 8.7289 BFGS: 1377 12:37:41 -2190.375603 8.8083 BFGS: 1378 12:37:42 -2192.066550 8.8850 BFGS: 1379 12:37:42 -2193.750700 8.9602 BFGS: 1380 12:37:42 -2195.425492 9.0314 BFGS: 1381 12:37:43 -2197.086859 9.0961 BFGS: 1382 12:37:43 -2198.739999 9.1579 BFGS: 1383 12:37:44 -2200.385095 9.2259 BFGS: 1384 12:37:44 -2202.022108 9.2831 BFGS: 1385 12:37:45 -2203.651699 9.3393 BFGS: 1386 12:37:45 -2205.273469 9.3936 BFGS: 1387 12:37:46 -2206.887090 9.4465 BFGS: 1388 12:37:46 -2208.492411 9.4975 BFGS: 1389 12:37:46 -2210.089976 9.5535 BFGS: 1390 12:37:47 -2211.679132 9.6010 BFGS: 1391 12:37:47 -2213.260342 9.6539 BFGS: 1392 12:37:47 -2214.832278 9.6973 BFGS: 1393 12:37:48 -2216.395815 9.7403 BFGS: 1394 12:37:48 -2217.950084 9.7824 BFGS: 1395 12:37:48 -2219.495122 9.8228 BFGS: 1396 12:37:49 -2221.030725 9.8623 BFGS: 1397 12:37:49 -2222.557009 9.9000 BFGS: 1398 12:37:49 -2224.073809 9.9370 BFGS: 1399 12:37:50 -2225.581418 9.9739 BFGS: 1400 12:37:50 -2227.080024 10.0081 BFGS: 1401 12:37:51 -2228.569099 10.0411 BFGS: 1402 12:37:51 -2230.049124 10.0724 BFGS: 1403 12:37:52 -2231.520008 10.1030 BFGS: 1404 12:37:52 -2232.982868 10.1377 BFGS: 1405 12:37:53 -2234.437380 10.1660 BFGS: 1406 12:37:53 -2235.884403 10.1986 BFGS: 1407 12:37:54 -2237.323501 10.2254 BFGS: 1408 12:37:54 -2238.753952 10.2501 BFGS: 1409 12:37:55 -2240.176192 10.2738 BFGS: 1410 12:37:56 -2241.590459 10.2960 BFGS: 1411 12:37:56 -2242.997046 10.3228 BFGS: 1412 12:37:57 -2244.396560 10.3423 BFGS: 1413 12:37:57 -2245.788529 10.3612 BFGS: 1414 12:37:57 -2247.173371 10.3783 BFGS: 1415 12:37:58 -2248.551007 10.3951 BFGS: 1416 12:37:59 -2249.921880 10.4096 BFGS: 1417 12:37:59 -2251.285815 10.4242 BFGS: 1418 12:38:00 -2252.643474 10.4394 BFGS: 1419 12:38:00 -2253.993824 10.4503 BFGS: 1420 12:38:01 -2255.338691 10.4588 BFGS: 1421 12:38:01 -2256.677010 10.4690 BFGS: 1422 12:38:02 -2258.009765 10.4743 BFGS: 1423 12:38:02 -2259.336070 10.4824 BFGS: 1424 12:38:03 -2260.657141 10.4843 BFGS: 1425 12:38:03 -2261.971804 10.4903 BFGS: 1426 12:38:04 -2263.281885 10.4904 BFGS: 1427 12:38:04 -2264.585708 10.4938 BFGS: 1428 12:38:05 -2265.884466 10.4891 BFGS: 1429 12:38:05 -2267.177107 10.4887 BFGS: 1430 12:38:06 -2268.464878 10.4813 BFGS: 1431 12:38:06 -2269.747139 10.4821 BFGS: 1432 12:38:07 -2271.024490 10.4713 BFGS: 1433 12:38:07 -2272.296918 10.4723 BFGS: 1434 12:38:08 -2273.565117 10.4696 BFGS: 1435 12:38:08 -2274.828089 10.4566 BFGS: 1436 12:38:09 -2276.086221 10.4388 BFGS: 1437 12:38:09 -2277.338845 10.4217 BFGS: 1438 12:38:10 -2278.586522 10.3985 BFGS: 1439 12:38:10 -2279.830163 10.3834 BFGS: 1440 12:38:11 -2281.066807 10.3570 BFGS: 1441 12:38:11 -2282.298500 10.3303 BFGS: 1442 12:38:12 -2283.524843 10.3006 BFGS: 1443 12:38:12 -2284.745788 10.2690 BFGS: 1444 12:38:13 -2285.961675 10.2408 BFGS: 1445 12:38:13 -2287.172484 10.2044 BFGS: 1446 12:38:14 -2288.377995 10.1645 BFGS: 1447 12:38:14 -2289.578133 10.1230 BFGS: 1448 12:38:15 -2290.773787 10.0889 BFGS: 1449 12:38:15 -2291.963832 10.0415 BFGS: 1450 12:38:16 -2293.148689 9.9915 BFGS: 1451 12:38:16 -2294.328381 9.9393 BFGS: 1452 12:38:17 -2295.502952 9.8845 BFGS: 1453 12:38:17 -2296.672450 9.8272 BFGS: 1454 12:38:18 -2297.836953 9.7673 BFGS: 1455 12:38:18 -2298.996541 9.7684 BFGS: 1456 12:38:19 -2300.150618 9.8394 BFGS: 1457 12:38:19 -2301.300364 9.9140 BFGS: 1458 12:38:20 -2302.445736 9.9858 BFGS: 1459 12:38:20 -2303.586961 10.0561 BFGS: 1460 12:38:21 -2304.724040 10.1249 BFGS: 1461 12:38:21 -2305.857608 10.1939 BFGS: 1462 12:38:22 -2306.987486 10.2608 BFGS: 1463 12:38:22 -2308.113720 10.3277 BFGS: 1464 12:38:22 -2309.236175 10.3879 BFGS: 1465 12:38:23 -2310.355409 10.4520 BFGS: 1466 12:38:23 -2311.471845 10.5103 BFGS: 1467 12:38:24 -2312.585009 10.5724 BFGS: 1468 12:38:24 -2313.694967 10.6290 BFGS: 1469 12:38:24 -2314.801842 10.6880 BFGS: 1470 12:38:25 -2315.905809 10.7426 BFGS: 1471 12:38:25 -2317.006988 10.7990 BFGS: 1472 12:38:26 -2318.105535 10.8516 BFGS: 1473 12:38:26 -2319.201575 10.9056 BFGS: 1474 12:38:27 -2320.295245 10.9562 BFGS: 1475 12:38:27 -2321.387027 11.0096 BFGS: 1476 12:38:28 -2322.477106 11.0484 BFGS: 1477 12:38:28 -2323.566244 11.1081 BFGS: 1478 12:38:29 -2324.652434 11.1544 BFGS: 1479 12:38:29 -2325.736802 11.2034 BFGS: 1480 12:38:30 -2326.819450 11.2478 BFGS: 1481 12:38:30 -2327.900485 11.2947 BFGS: 1482 12:38:30 -2328.979981 11.3374 BFGS: 1483 12:38:31 -2330.058034 11.3824 BFGS: 1484 12:38:31 -2331.134709 11.4243 BFGS: 1485 12:38:31 -2332.209975 11.4673 BFGS: 1486 12:38:32 -2333.284119 11.5063 BFGS: 1487 12:38:32 -2334.357049 11.5482 BFGS: 1488 12:38:33 -2335.428799 11.5859 BFGS: 1489 12:38:33 -2336.499444 11.6263 BFGS: 1490 12:38:33 -2337.568976 11.6626 BFGS: 1491 12:38:34 -2338.637465 11.7015 BFGS: 1492 12:38:34 -2339.704883 11.7364 BFGS: 1493 12:38:34 -2340.771295 11.7740 BFGS: 1494 12:38:35 -2341.836653 11.8075 BFGS: 1495 12:38:35 -2342.901014 11.8437 BFGS: 1496 12:38:36 -2343.964311 11.8757 BFGS: 1497 12:38:36 -2345.026633 11.9111 BFGS: 1498 12:38:37 -2346.087358 11.9410 BFGS: 1499 12:38:37 -2347.147118 11.9752 BFGS: 1500 12:38:38 -2348.205694 12.0036 BFGS: 1501 12:38:38 -2349.263158 12.0365 BFGS: 1502 12:38:39 -2350.319355 12.0632 BFGS: 1503 12:38:39 -2351.375102 12.0982 BFGS: 1504 12:38:39 -2352.428312 12.1239 BFGS: 1505 12:38:40 -2353.480264 12.1527 BFGS: 1506 12:38:40 -2354.530729 12.1774 BFGS: 1507 12:38:41 -2355.579692 12.2049 BFGS: 1508 12:38:41 -2356.626970 12.2278 BFGS: 1509 12:38:42 -2357.673095 12.2578 BFGS: 1510 12:38:42 -2358.717175 12.2729 BFGS: 1511 12:38:42 -2359.759503 12.2993 BFGS: 1512 12:38:43 -2360.799809 12.3177 BFGS: 1513 12:38:43 -2361.837399 12.3428 BFGS: 1514 12:38:43 -2362.872571 12.3577 BFGS: 1515 12:38:43 -2363.905199 12.3823 BFGS: 1516 12:38:44 -2364.935236 12.3945 BFGS: 1517 12:38:44 -2365.962104 12.4180 BFGS: 1518 12:38:45 -2366.985579 12.4275 BFGS: 1519 12:38:45 -2368.005908 12.4506 BFGS: 1520 12:38:46 -2369.021896 12.4579 BFGS: 1521 12:38:46 -2370.034576 12.4784 BFGS: 1522 12:38:47 -2371.042413 12.4837 BFGS: 1523 12:38:47 -2372.045916 12.4915 BFGS: 1524 12:38:47 -2373.045088 12.4950 BFGS: 1525 12:38:48 -2374.038484 12.5115 BFGS: 1526 12:38:48 -2375.026295 12.5113 BFGS: 1527 12:38:49 -2376.008188 12.5258 BFGS: 1528 12:38:49 -2376.984485 12.5302 BFGS: 1529 12:38:50 -2377.953862 12.5415 BFGS: 1530 12:38:50 -2378.915772 12.5361 BFGS: 1531 12:38:50 -2379.870426 12.5447 BFGS: 1532 12:38:51 -2380.817974 12.5367 BFGS: 1533 12:38:51 -2381.756937 12.5447 BFGS: 1534 12:38:52 -2382.686768 12.5335 BFGS: 1535 12:38:52 -2383.608034 12.5348 BFGS: 1536 12:38:53 -2384.520014 12.5204 BFGS: 1537 12:38:53 -2385.422547 12.5182 BFGS: 1538 12:38:54 -2386.315359 12.4998 BFGS: 1539 12:38:54 -2387.198302 12.4935 BFGS: 1540 12:38:55 -2388.071351 12.4704 BFGS: 1541 12:38:55 -2388.934533 12.4596 BFGS: 1542 12:38:56 -2389.788149 12.4309 BFGS: 1543 12:38:56 -2390.632846 12.4151 BFGS: 1544 12:38:57 -2391.468422 12.3828 BFGS: 1545 12:38:57 -2392.296938 12.3597 BFGS: 1546 12:38:58 -2393.119208 12.3172 BFGS: 1547 12:38:58 -2393.935936 12.2775 BFGS: 1548 12:38:59 -2394.751314 12.2269 BFGS: 1549 12:38:59 -2395.567554 12.1902 BFGS: 1550 12:39:00 -2396.388933 12.1256 BFGS: 1551 12:39:00 -2397.221322 12.0764 BFGS: 1552 12:39:00 -2398.071890 11.9957 BFGS: 1553 12:39:01 -2398.949873 11.9319 BFGS: 1554 12:39:01 -2399.865982 11.8276 BFGS: 1555 12:39:02 -2400.836773 11.9208 BFGS: 1556 12:39:02 -2401.884214 12.3236 BFGS: 1557 12:39:03 -2403.035228 12.7184 BFGS: 1558 12:39:03 -2404.333162 13.1776 BFGS: 1559 12:39:04 -2405.836967 13.6135 BFGS: 1560 12:39:04 -2407.650102 14.1330 BFGS: 1561 12:39:05 -2409.951606 14.5906 BFGS: 1562 12:39:05 -2412.855107 15.0605 BFGS: 1563 12:39:05 -2415.625312 15.0765 BFGS: 1564 12:39:06 -2418.441424 14.8163 BFGS: 1565 12:39:06 -2421.312337 14.0031 BFGS: 1566 12:39:07 -2423.412297 13.1736 BFGS: 1567 12:39:07 -2425.052927 12.2675 BFGS: 1568 12:39:07 -2426.421243 11.3406 BFGS: 1569 12:39:08 -2427.609004 10.3306 BFGS: 1570 12:39:08 -2428.638963 9.2297 BFGS: 1571 12:39:09 -2429.524188 8.8555 BFGS: 1572 12:39:09 -2430.260519 8.6845 BFGS: 1573 12:39:09 -2430.839891 8.4557 BFGS: 1574 12:39:10 -2431.248058 8.0656 BFGS: 1575 12:39:11 -2431.444496 7.8420 BFGS: 1576 12:39:11 -2432.059040 7.1135 BFGS: 1577 12:39:11 -2432.404676 6.7394 BFGS: 1578 12:39:12 -2432.651603 6.5111 BFGS: 1579 12:39:12 -2432.821707 6.3419 BFGS: 1580 12:39:13 -2432.927261 6.2425 BFGS: 1581 12:39:13 -2432.987899 6.1416 BFGS: 1582 12:39:14 -2433.021480 6.1517 BFGS: 1583 12:39:14 -2433.062127 6.1006 BFGS: 1584 12:39:15 -2433.081625 6.1704 BFGS: 1585 12:39:15 -2433.093000 6.1423 BFGS: 1586 12:39:16 -2433.098229 6.1501 BFGS: 1587 12:39:16 -2433.101314 6.1405 BFGS: 1588 12:39:17 -2433.102360 6.1430 BFGS: 1589 12:39:17 -2433.104363 6.1501 BFGS: 1590 12:39:18 -2433.105180 6.1658 BFGS: 1591 12:39:18 -2433.105991 6.1851 BFGS: 1592 12:39:18 -2433.106347 6.2009 BFGS: 1593 12:39:19 -2433.106560 6.2058 BFGS: 1594 12:39:19 -2433.106662 6.2095 BFGS: 1595 12:39:20 -2433.106725 6.2081 BFGS: 1596 12:39:20 -2433.106763 6.2079 BFGS: 1597 12:39:21 -2433.106802 6.2058 BFGS: 1598 12:39:21 -2433.106821 6.2053 BFGS: 1599 12:39:22 -2433.106832 6.2049 BFGS: 1600 12:39:22 -2433.106837 6.2051 BFGS: 1601 12:39:22 -2433.106838 6.2053 BFGS: 1602 12:39:23 -2433.106839 6.2054 BFGS: 1603 12:39:23 -2433.106841 6.2057 BFGS: 1604 12:39:24 -2433.106842 6.2060 BFGS: 1605 12:39:24 -2433.106849 6.2067 BFGS: 1606 12:39:25 -2433.106866 6.2077 BFGS: 1607 12:39:25 -2433.106910 6.2094 BFGS: 1608 12:39:26 -2433.107025 6.2121 BFGS: 1609 12:39:27 -2433.107327 6.2165 BFGS: 1610 12:39:27 -2433.108116 6.2235 BFGS: 1611 12:39:28 -2433.110183 6.2348 BFGS: 1612 12:39:28 -2433.115592 6.2525 BFGS: 1613 12:39:29 -2433.129751 6.2801 BFGS: 1614 12:39:29 -2433.166784 6.3217 BFGS: 1615 12:39:29 -2433.263480 6.3804 BFGS: 1616 12:39:29 -2433.513153 6.4513 BFGS: 1617 12:39:30 -2433.781713 6.4720 BFGS: 1618 12:39:30 -2434.076233 6.4681 BFGS: 1619 12:39:31 -2434.389007 6.4493 BFGS: 1620 12:39:31 -2434.714510 6.4205 BFGS: 1621 12:39:31 -2435.049170 6.3845 BFGS: 1622 12:39:32 -2435.390574 6.3427 BFGS: 1623 12:39:32 -2435.737155 6.3032 BFGS: 1624 12:39:33 -2436.086470 6.2616 BFGS: 1625 12:39:33 -2436.437348 6.2070 BFGS: 1626 12:39:34 -2436.791899 6.1497 BFGS: 1627 12:39:34 -2437.147632 6.0904 BFGS: 1628 12:39:34 -2437.504014 6.0350 BFGS: 1629 12:39:35 -2437.856497 5.9711 BFGS: 1630 12:39:35 -2438.210946 5.9036 BFGS: 1631 12:39:36 -2438.564662 5.8353 BFGS: 1632 12:39:36 -2438.916897 5.7648 BFGS: 1633 12:39:37 -2439.267189 5.6927 BFGS: 1634 12:39:37 -2439.615284 5.6288 BFGS: 1635 12:39:37 -2439.959030 5.5527 BFGS: 1636 12:39:38 -2440.301551 5.4750 BFGS: 1637 12:39:38 -2440.641118 5.3964 BFGS: 1638 12:39:38 -2440.977403 5.3162 BFGS: 1639 12:39:39 -2441.310133 5.2345 BFGS: 1640 12:39:39 -2441.639103 5.1513 BFGS: 1641 12:39:40 -2441.964124 5.0667 BFGS: 1642 12:39:40 -2442.285025 4.9807 BFGS: 1643 12:39:40 -2442.601645 4.8971 BFGS: 1644 12:39:41 -2442.913019 4.8073 BFGS: 1645 12:39:41 -2443.220488 4.7170 BFGS: 1646 12:39:42 -2443.523380 4.6254 BFGS: 1647 12:39:42 -2443.821487 4.5326 BFGS: 1648 12:39:43 -2444.114651 4.4384 BFGS: 1649 12:39:43 -2444.402743 4.3429 BFGS: 1650 12:39:43 -2444.685639 4.2460 BFGS: 1651 12:39:44 -2444.963508 4.1559 BFGS: 1652 12:39:44 -2445.234497 4.0537 BFGS: 1653 12:39:44 -2445.500910 3.9532 BFGS: 1654 12:39:45 -2445.761920 3.8509 BFGS: 1655 12:39:45 -2446.017239 3.7477 BFGS: 1656 12:39:46 -2446.266730 3.6432 BFGS: 1657 12:39:46 -2446.510262 3.5374 BFGS: 1658 12:39:46 -2446.747724 3.4303 BFGS: 1659 12:39:47 -2446.979028 3.3233 BFGS: 1660 12:39:47 -2447.204494 3.2291 BFGS: 1661 12:39:48 -2447.423428 3.1327 BFGS: 1662 12:39:48 -2447.635047 3.0353 BFGS: 1663 12:39:49 -2447.840748 2.9356 BFGS: 1664 12:39:49 -2448.037906 2.8355 BFGS: 1665 12:39:49 -2448.229539 2.7330 BFGS: 1666 12:39:50 -2448.414498 2.6302 BFGS: 1667 12:39:50 -2448.591815 2.5318 BFGS: 1668 12:39:51 -2448.763024 2.4273 BFGS: 1669 12:39:51 -2448.927017 2.3219 BFGS: 1670 12:39:51 -2449.083661 2.2152 BFGS: 1671 12:39:52 -2449.232797 2.1075 BFGS: 1672 12:39:52 -2449.374331 1.9986 BFGS: 1673 12:39:52 -2449.508293 1.8915 BFGS: 1674 12:39:53 -2449.634381 1.7812 BFGS: 1675 12:39:53 -2449.752503 1.6691 BFGS: 1676 12:39:54 -2449.862526 1.5561 BFGS: 1677 12:39:54 -2449.964430 1.4432 BFGS: 1678 12:39:55 -2450.057745 1.3302 BFGS: 1679 12:39:55 -2450.142741 1.2178 BFGS: 1680 12:39:56 -2450.219854 1.1022 BFGS: 1681 12:39:56 -2450.288475 0.9866 BFGS: 1682 12:39:56 -2450.348577 0.8698 BFGS: 1683 12:39:56 -2450.400279 0.7542 BFGS: 1684 12:39:56 -2450.443111 0.6361 BFGS: 1685 12:39:56 -2450.477130 0.5156 BFGS: 1686 12:39:56 -2450.502419 0.3920 BFGS: 1687 12:39:57 -2450.519201 0.2624 BFGS: 1688 12:39:57 -2450.528192 0.2189 BFGS: 1689 12:39:57 -2450.533130 0.1886 BFGS: 1690 12:39:57 -2450.538928 0.1135 BFGS: 1691 12:39:57 -2450.542003 0.0384 BFGS: 1692 12:39:57 -2450.542479 0.0179 BFGS: 1693 12:39:57 -2450.542558 0.0119 BFGS: 1694 12:39:58 -2450.542565 0.0064 BFGS: 1695 12:39:58 -2450.542567 0.0019 BFGS: 1696 12:39:58 -2450.542567 0.0003 BFGS: 1697 12:39:58 -2450.542567 0.0001 BFGS: 1698 12:39:58 -2450.542567 0.0000 BFGS: 1699 12:39:58 -2450.542567 0.0000 BFGS: 1700 12:39:58 -2450.542567 0.0000 BFGS: 1701 12:39:58 -2450.542567 0.0000 BFGS: 1702 12:39:59 -2450.542567 0.0000 Minimization converged after 1702 steps. Maximum force component: 1.3086056317173517e-08 eV/Angstrom Maximum stress component: 3.724983034039771e-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 = [[4.41951235e-01 5.26279463e-32 0.00000000e+00] [1.00000000e+00 4.41951235e-01 0.00000000e+00] [5.58048765e-01 5.58048765e-01 1.22451632e-16] [1.08617902e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 7.75284568e-01 3.33333333e-01] [2.24715432e-01 8.91382098e-01 3.33333333e-01] [7.75284568e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.08617902e-01 6.66666667e-01] [8.91382098e-01 2.24715432e-01 6.66666667e-01] [5.58048765e-01 7.36791248e-32 1.33481470e-31] [1.00000000e+00 5.58048765e-01 1.22451632e-16] [4.41951235e-01 4.41951235e-01 9.91576636e-31] [2.24715432e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.91382098e-01 3.33333333e-01] [1.08617902e-01 7.75284568e-01 3.33333333e-01] [8.91382098e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 2.24715432e-01 6.66666667e-01] [7.75284568e-01 1.08617902e-01 6.66666667e-01] [3.20085190e-01 0.00000000e+00 9.05767119e-32] [1.00000000e+00 3.20085190e-01 4.19513192e-31] [6.79914810e-01 6.79914810e-01 1.22451632e-16] [9.86751857e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.53418523e-01 3.33333333e-01] [3.46581477e-01 1.32481433e-02 3.33333333e-01] [6.53418523e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.86751857e-01 6.66666667e-01] [1.32481433e-02 3.46581477e-01 6.66666667e-01] [6.79914810e-01 2.63139731e-32 0.00000000e+00] [1.00000000e+00 6.79914810e-01 1.22451632e-16] [3.20085190e-01 3.20085190e-01 8.39026384e-31] [3.46581477e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.32481433e-02 3.33333333e-01] [9.86751857e-01 6.53418523e-01 3.33333333e-01] [1.32481433e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 3.46581477e-01 6.66666667e-01] [6.53418523e-01 9.86751857e-01 6.66666667e-01] [2.52199145e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 2.52199145e-01 5.00000000e-01] [7.47800855e-01 7.47800855e-01 5.00000000e-01] [9.18865812e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 5.85532479e-01 8.33333333e-01] [4.14467521e-01 8.11341881e-02 8.33333333e-01] [5.85532479e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 9.18865812e-01 1.66666667e-01] [8.11341881e-02 4.14467521e-01 1.66666667e-01] [7.47800855e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 7.47800855e-01 5.00000000e-01] [2.52199145e-01 2.52199145e-01 5.00000000e-01] [4.14467521e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.11341881e-02 8.33333333e-01] [9.18865812e-01 5.85532479e-01 8.33333333e-01] [8.11341881e-02 6.66666667e-01 1.66666667e-01] [3.33333333e-01 4.14467521e-01 1.66666667e-01] [5.85532479e-01 9.18865812e-01 1.66666667e-01] [5.21265973e-01 4.78734027e-01 7.88936271e-01] [5.21265973e-01 4.25319466e-02 7.88936271e-01] [9.57468053e-01 4.78734027e-01 7.88936271e-01] [4.78734027e-01 5.21265973e-01 2.11063729e-01] [4.25319466e-02 5.21265973e-01 2.11063729e-01] [4.78734027e-01 9.57468053e-01 2.11063729e-01] [1.87932640e-01 8.12067360e-01 1.22269605e-01] [1.87932640e-01 3.75865280e-01 1.22269605e-01] [6.24134720e-01 8.12067360e-01 1.22269605e-01] [1.45400693e-01 8.54599307e-01 5.44397062e-01] [7.09198613e-01 8.54599307e-01 5.44397062e-01] [1.45400693e-01 2.90801387e-01 5.44397062e-01] [8.54599307e-01 1.45400693e-01 4.55602938e-01] [8.54599307e-01 7.09198613e-01 4.55602938e-01] [2.90801387e-01 1.45400693e-01 4.55602938e-01] [8.12067360e-01 1.87932640e-01 8.77730395e-01] [3.75865280e-01 1.87932640e-01 8.77730395e-01] [8.12067360e-01 6.24134720e-01 8.77730395e-01] [5.21552395e-01 6.61279616e-01 4.70289962e-01] [3.38720384e-01 8.60272779e-01 4.70289962e-01] [1.39727221e-01 4.78447605e-01 4.70289962e-01] [6.61279616e-01 5.21552395e-01 5.29710038e-01] [8.60272779e-01 3.38720384e-01 5.29710038e-01] [4.78447605e-01 1.39727221e-01 5.29710038e-01] [1.88219062e-01 9.94612949e-01 8.03623295e-01] [5.38705054e-03 1.93606113e-01 8.03623295e-01] [8.06393887e-01 8.11780938e-01 8.03623295e-01] [3.27946283e-01 8.54885729e-01 8.63043371e-01] [5.26939446e-01 6.72053717e-01 8.63043371e-01] [1.45114271e-01 4.73060554e-01 8.63043371e-01] [8.54885729e-01 3.27946283e-01 1.36956629e-01] [6.72053717e-01 5.26939446e-01 1.36956629e-01] [4.73060554e-01 1.45114271e-01 1.36956629e-01] [9.94612949e-01 1.88219062e-01 1.96376705e-01] [1.93606113e-01 5.38705054e-03 1.96376705e-01] [8.11780938e-01 8.06393887e-01 1.96376705e-01] [4.78447605e-01 3.38720384e-01 5.29710038e-01] [6.61279616e-01 1.39727221e-01 5.29710038e-01] [8.60272779e-01 5.21552395e-01 5.29710038e-01] [3.38720384e-01 4.78447605e-01 4.70289962e-01] [1.39727221e-01 6.61279616e-01 4.70289962e-01] [5.21552395e-01 8.60272779e-01 4.70289962e-01] [1.45114271e-01 6.72053717e-01 8.63043371e-01] [3.27946283e-01 4.73060554e-01 8.63043371e-01] [5.26939446e-01 8.54885729e-01 8.63043371e-01] [5.38705054e-03 8.11780938e-01 8.03623295e-01] [8.06393887e-01 9.94612949e-01 8.03623295e-01] [1.88219062e-01 1.93606113e-01 8.03623295e-01] [8.11780938e-01 5.38705054e-03 1.96376705e-01] [9.94612949e-01 8.06393887e-01 1.96376705e-01] [1.93606113e-01 1.88219062e-01 1.96376705e-01] [6.72053717e-01 1.45114271e-01 1.36956629e-01] [4.73060554e-01 3.27946283e-01 1.36956629e-01] [8.54885729e-01 5.26939446e-01 1.36956629e-01]] cellpar = Cell([[10.817661722790579, 3.317346042397145e-16, -3.480697769434439e-16], [-5.408830861395289, 9.368369861482654, 4.1683363203097716e-15], [-1.0019040621497716e-16, 3.737119625038721e-15, 5.171154401302119]]) forces = [[ 1.30860563e-08 4.01297233e-25 -4.21046002e-25] [-6.54302816e-09 1.13328572e-08 5.04229380e-24] [-6.54302816e-09 -1.13328572e-08 -4.62117799e-24] [ 1.30860563e-08 4.01297233e-25 -4.20825719e-25] [-6.54302816e-09 1.13328572e-08 5.04217776e-24] [-6.54302816e-09 -1.13328572e-08 -4.62141006e-24] [ 1.30860563e-08 4.01192126e-25 -4.21057787e-25] [-6.54302816e-09 1.13328572e-08 5.04229380e-24] [-6.54302816e-09 -1.13328572e-08 -4.62125052e-24] [-1.30860563e-08 -4.01297233e-25 4.21202829e-25] [ 6.54302816e-09 -1.13328572e-08 -5.04217776e-24] [ 6.54302816e-09 1.13328572e-08 4.62116349e-24] [-1.30860563e-08 -4.01507447e-25 4.20825719e-25] [ 6.54302816e-09 -1.13328572e-08 -5.04252587e-24] [ 6.54302816e-09 1.13328572e-08 4.62146808e-24] [-1.30860563e-08 -4.01192126e-25 4.21173821e-25] [ 6.54302816e-09 -1.13328572e-08 -5.04217776e-24] [ 6.54302816e-09 1.13328572e-08 4.62123601e-24] [-8.05475364e-09 -2.47243708e-25 2.59010723e-25] [ 4.02737682e-09 -6.97562128e-09 -3.10372795e-24] [ 4.02737682e-09 6.97562128e-09 2.84434012e-24] [-8.05475364e-09 -2.47427645e-25 2.59518372e-25] [ 4.02737682e-09 -6.97562128e-09 -3.10382948e-24] [ 4.02737682e-09 6.97562128e-09 2.84476074e-24] [-8.05475364e-09 -2.46902110e-25 2.58909193e-25] [ 4.02737682e-09 -6.97562128e-09 -3.10359741e-24] [ 4.02737682e-09 6.97562128e-09 2.84431111e-24] [ 8.05475364e-09 2.47427645e-25 -2.59025227e-25] [-4.02737682e-09 6.97562128e-09 3.10359741e-24] [-4.02737682e-09 -6.97562128e-09 -2.84477525e-24] [ 8.05475364e-09 2.46928386e-25 -2.59228287e-25] [-4.02737682e-09 6.97562128e-09 3.10371345e-24] [-4.02737682e-09 -6.97562128e-09 -2.84480426e-24] [ 8.05475364e-09 2.47480198e-25 -2.59315312e-25] [-4.02737682e-09 6.97562128e-09 3.10377147e-24] [-4.02737682e-09 -6.97562128e-09 -2.84471723e-24] [-1.44109365e-09 -4.41663265e-26 4.60206197e-26] [ 7.20546827e-10 -1.24802371e-09 -5.55060117e-25] [ 7.20546827e-10 1.24802371e-09 5.09503634e-25] [-1.44109365e-09 -4.41269114e-26 4.62037359e-26] [ 7.20546827e-10 -1.24802371e-09 -5.55118134e-25] [ 7.20546827e-10 1.24802371e-09 5.07473038e-25] [-1.44109365e-09 -4.41663265e-26 4.61076452e-26] [ 7.20546827e-10 -1.24802371e-09 -5.54944083e-25] [ 7.20546827e-10 1.24802371e-09 5.09387600e-25] [ 1.44109365e-09 4.42977103e-26 -4.70649260e-26] [-7.20546827e-10 1.24802371e-09 5.55176151e-25] [-7.20546827e-10 -1.24802371e-09 -5.09619668e-25] [ 1.44109365e-09 4.41663265e-26 -4.77611302e-26] [-7.20546827e-10 1.24802371e-09 5.54770032e-25] [-7.20546827e-10 -1.24802371e-09 -5.09021367e-25] [ 1.44109365e-09 4.42714336e-26 -4.73840196e-26] [-7.20546827e-10 1.24802371e-09 5.55176151e-25] [-7.20546827e-10 -1.24802371e-09 -5.09503634e-25] [ 5.96633971e-10 -3.44466784e-10 -2.82672157e-09] [ 1.81334017e-25 6.88933567e-10 -2.82672157e-09] [-5.96633971e-10 -3.44466784e-10 -2.82672157e-09] [-5.96633971e-10 3.44466784e-10 2.82672157e-09] [ 5.96633971e-10 3.44466784e-10 2.82672157e-09] [-5.68003806e-26 -6.88933567e-10 2.82672157e-09] [ 5.96633971e-10 -3.44466784e-10 -2.82672157e-09] [ 1.26707881e-25 6.88933567e-10 -2.82672157e-09] [-5.96633971e-10 -3.44466784e-10 -2.82672157e-09] [-5.96633971e-10 3.44466784e-10 2.82672157e-09] [ 5.96633971e-10 3.44466784e-10 2.82672157e-09] [-1.29635229e-25 -6.88933567e-10 2.82672157e-09] [ 5.96633971e-10 -3.44466784e-10 -2.82672157e-09] [-2.83884838e-26 6.88933567e-10 -2.82672157e-09] [-5.96633971e-10 -3.44466784e-10 -2.82672157e-09] [-5.96633971e-10 3.44466784e-10 2.82672157e-09] [ 5.96633971e-10 3.44466784e-10 2.82672157e-09] [ 8.00872721e-26 -6.88933567e-10 2.82672157e-09] [ 1.62630439e-09 6.36958217e-09 1.26315478e-09] [-6.32937217e-09 -1.77637016e-09 1.26315478e-09] [ 4.70306777e-09 -4.59321200e-09 1.26315478e-09] [ 4.70306777e-09 4.59321200e-09 -1.26315478e-09] [ 1.62630439e-09 -6.36958217e-09 -1.26315478e-09] [-6.32937217e-09 1.77637016e-09 -1.26315478e-09] [ 1.62630439e-09 6.36958217e-09 1.26315478e-09] [-6.32937217e-09 -1.77637016e-09 1.26315478e-09] [ 4.70306777e-09 -4.59321200e-09 1.26315478e-09] [ 4.70306777e-09 4.59321200e-09 -1.26315478e-09] [ 1.62630439e-09 -6.36958217e-09 -1.26315478e-09] [-6.32937217e-09 1.77637016e-09 -1.26315478e-09] [ 1.62630439e-09 6.36958217e-09 1.26315478e-09] [-6.32937217e-09 -1.77637016e-09 1.26315478e-09] [ 4.70306777e-09 -4.59321200e-09 1.26315478e-09] [ 4.70306777e-09 4.59321200e-09 -1.26315478e-09] [ 1.62630439e-09 -6.36958217e-09 -1.26315478e-09] [-6.32937217e-09 1.77637016e-09 -1.26315478e-09] [-1.62630439e-09 -6.36958217e-09 -1.26315478e-09] [ 6.32937217e-09 1.77637016e-09 -1.26315478e-09] [-4.70306777e-09 4.59321200e-09 -1.26315478e-09] [-4.70306777e-09 -4.59321200e-09 1.26315478e-09] [-1.62630439e-09 6.36958217e-09 1.26315478e-09] [ 6.32937217e-09 -1.77637016e-09 1.26315478e-09] [-1.62630439e-09 -6.36958217e-09 -1.26315478e-09] [ 6.32937217e-09 1.77637016e-09 -1.26315478e-09] [-4.70306777e-09 4.59321200e-09 -1.26315478e-09] [-4.70306777e-09 -4.59321200e-09 1.26315478e-09] [-1.62630439e-09 6.36958217e-09 1.26315478e-09] [ 6.32937217e-09 -1.77637016e-09 1.26315478e-09] [-1.62630439e-09 -6.36958217e-09 -1.26315478e-09] [ 6.32937217e-09 1.77637016e-09 -1.26315478e-09] [-4.70306777e-09 4.59321200e-09 -1.26315478e-09] [-4.70306777e-09 -4.59321200e-09 1.26315478e-09] [-1.62630439e-09 6.36958217e-09 1.26315478e-09] [ 6.32937217e-09 -1.77637016e-09 1.26315478e-09]] stress = [-3.72498303e-10 -3.72498303e-10 1.66968481e-10 2.59992766e-25 1.96265795e-26 9.46547397e-27] energy per atom = -22.69020895373723 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0