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 09:23:48 -622.281986 37.371075 BFGS: 1 09:23:48 -690.727016 14.571249 BFGS: 2 09:23:48 -719.527359 13.911435 BFGS: 3 09:23:48 -740.758998 9.694560 BFGS: 4 09:23:48 -758.880587 11.615499 BFGS: 5 09:23:48 -772.522461 7.246818 BFGS: 6 09:23:48 -782.915706 5.960736 BFGS: 7 09:23:48 -791.428395 6.114170 BFGS: 8 09:23:48 -799.364258 6.753592 BFGS: 9 09:23:48 -807.816740 7.503017 BFGS: 10 09:23:49 -817.140211 8.643953 BFGS: 11 09:23:49 -827.179935 6.503635 BFGS: 12 09:23:49 -831.749603 10.558246 BFGS: 13 09:23:49 -835.953821 4.789941 BFGS: 14 09:23:49 -839.192297 4.132669 BFGS: 15 09:23:49 -842.002932 3.692693 BFGS: 16 09:23:49 -844.797614 3.415351 BFGS: 17 09:23:49 -847.655491 3.382412 BFGS: 18 09:23:49 -850.604165 3.346104 BFGS: 19 09:23:49 -853.645862 3.414627 BFGS: 20 09:23:49 -856.775255 3.616589 BFGS: 21 09:23:49 -859.960817 3.822451 BFGS: 22 09:23:50 -863.042182 4.091544 BFGS: 23 09:23:50 -865.270504 4.015643 BFGS: 24 09:23:50 -869.719513 3.285743 BFGS: 25 09:23:50 -874.064204 3.659285 BFGS: 26 09:23:50 -878.946482 4.332504 BFGS: 27 09:23:50 -884.474683 5.094261 BFGS: 28 09:23:50 -890.742910 5.923876 BFGS: 29 09:23:50 -897.852694 6.803950 BFGS: 30 09:23:50 -905.910044 7.712821 BFGS: 31 09:23:50 -915.015465 8.619682 BFGS: 32 09:23:50 -925.242674 9.480972 BFGS: 33 09:23:50 -936.626574 10.233793 BFGS: 34 09:23:51 -949.147149 10.791520 BFGS: 35 09:23:51 -962.717398 11.032231 BFGS: 36 09:23:51 -977.216626 10.791669 BFGS: 37 09:23:51 -994.139903 9.971771 BFGS: 38 09:23:51 -1013.021011 7.883541 BFGS: 39 09:23:52 -1029.903124 7.092410 BFGS: 40 09:23:52 -1042.672289 8.206873 BFGS: 41 09:23:52 -1054.881368 9.419348 BFGS: 42 09:23:52 -1065.830148 10.859035 BFGS: 43 09:23:52 -1076.803416 12.476870 BFGS: 44 09:23:53 -1088.898523 14.027930 BFGS: 45 09:23:53 -1099.498974 15.208164 BFGS: 46 09:23:53 -1110.141625 16.350464 BFGS: 47 09:23:53 -1121.085752 17.412146 BFGS: 48 09:23:53 -1132.472756 18.327567 BFGS: 49 09:23:53 -1144.273880 18.992166 BFGS: 50 09:23:53 -1156.306544 19.240742 BFGS: 51 09:23:53 -1168.122733 18.917274 BFGS: 52 09:23:54 -1179.317439 17.839653 BFGS: 53 09:23:54 -1189.474402 15.954660 BFGS: 54 09:23:54 -1197.872755 13.510518 BFGS: 55 09:23:54 -1203.753495 11.321987 BFGS: 56 09:23:54 -1208.053096 9.604766 BFGS: 57 09:23:54 -1211.412196 8.720155 BFGS: 58 09:23:54 -1214.202841 8.901952 BFGS: 59 09:23:54 -1216.641795 9.080610 BFGS: 60 09:23:54 -1218.852144 9.254994 BFGS: 61 09:23:54 -1220.901691 9.426338 BFGS: 62 09:23:54 -1222.833536 9.594389 BFGS: 63 09:23:54 -1224.675835 9.759286 BFGS: 64 09:23:55 -1226.447257 9.921088 BFGS: 65 09:23:55 -1228.160575 10.079829 BFGS: 66 09:23:55 -1229.824710 10.235512 BFGS: 67 09:23:55 -1231.445972 10.388106 BFGS: 68 09:23:55 -1233.028833 10.537553 BFGS: 69 09:23:55 -1234.576445 10.683769 BFGS: 70 09:23:55 -1236.090974 10.826643 BFGS: 71 09:23:55 -1237.573853 10.966046 BFGS: 72 09:23:55 -1239.025956 11.101832 BFGS: 73 09:23:55 -1240.447738 11.233840 BFGS: 74 09:23:55 -1241.839340 11.361904 BFGS: 75 09:23:55 -1243.200674 11.485852 BFGS: 76 09:23:55 -1244.531490 11.605513 BFGS: 77 09:23:55 -1245.831435 11.720718 BFGS: 78 09:23:55 -1247.100099 11.831309 BFGS: 79 09:23:55 -1248.337062 11.937137 BFGS: 80 09:23:55 -1249.541927 12.038069 BFGS: 81 09:23:56 -1250.714406 12.135283 BFGS: 82 09:23:56 -1251.854204 12.225863 BFGS: 83 09:23:56 -1252.961339 12.311426 BFGS: 84 09:23:56 -1254.035694 12.391850 BFGS: 85 09:23:56 -1255.077386 12.467084 BFGS: 86 09:23:56 -1256.086727 12.537142 BFGS: 87 09:23:56 -1257.064202 12.602071 BFGS: 88 09:23:56 -1258.010468 12.661951 BFGS: 89 09:23:56 -1258.926985 12.717779 BFGS: 90 09:23:56 -1259.816067 12.769554 BFGS: 91 09:23:56 -1260.675353 12.815106 BFGS: 92 09:23:56 -1261.507600 12.856338 BFGS: 93 09:23:56 -1262.314035 12.895935 BFGS: 94 09:23:56 -1263.099447 12.930620 BFGS: 95 09:23:56 -1263.860448 12.959780 BFGS: 96 09:23:56 -1264.600024 12.985486 BFGS: 97 09:23:56 -1265.319553 13.007768 BFGS: 98 09:23:57 -1266.020605 13.026904 BFGS: 99 09:23:57 -1266.704708 13.043141 BFGS: 100 09:23:57 -1267.373346 13.056719 BFGS: 101 09:23:57 -1268.027946 13.067866 BFGS: 102 09:23:57 -1268.669868 13.076800 BFGS: 103 09:23:57 -1269.300479 13.086658 BFGS: 104 09:23:57 -1269.921290 13.097142 BFGS: 105 09:23:57 -1270.533027 13.110981 BFGS: 106 09:23:57 -1271.135450 13.111360 BFGS: 107 09:23:57 -1271.732059 13.112180 BFGS: 108 09:23:57 -1272.322414 13.111719 BFGS: 109 09:23:57 -1272.907394 13.110231 BFGS: 110 09:23:58 -1273.487709 13.107811 BFGS: 111 09:23:58 -1274.064015 13.104563 BFGS: 112 09:23:58 -1274.636901 13.100579 BFGS: 113 09:23:58 -1275.206898 13.095946 BFGS: 114 09:23:58 -1275.774478 13.090738 BFGS: 115 09:23:58 -1276.340063 13.085024 BFGS: 116 09:23:58 -1276.904180 13.086507 BFGS: 117 09:23:58 -1277.466586 13.079295 BFGS: 118 09:23:59 -1278.028487 13.072429 BFGS: 119 09:23:59 -1278.589643 13.065253 BFGS: 120 09:23:59 -1279.150290 13.057822 BFGS: 121 09:23:59 -1279.710620 13.050163 BFGS: 122 09:23:59 -1280.270809 13.042304 BFGS: 123 09:23:59 -1280.831010 13.034271 BFGS: 124 09:23:59 -1281.391355 13.026088 BFGS: 125 09:23:59 -1281.952055 13.020377 BFGS: 126 09:23:59 -1282.513645 13.012831 BFGS: 127 09:23:59 -1283.075356 13.004689 BFGS: 128 09:24:00 -1283.637327 12.996126 BFGS: 129 09:24:00 -1284.199861 12.987480 BFGS: 130 09:24:00 -1284.763015 12.978765 BFGS: 131 09:24:00 -1285.326837 12.969994 BFGS: 132 09:24:00 -1285.891364 12.961177 BFGS: 133 09:24:00 -1286.456627 12.952320 BFGS: 134 09:24:00 -1287.022651 12.943430 BFGS: 135 09:24:00 -1287.589457 12.934512 BFGS: 136 09:24:00 -1288.157060 12.925569 BFGS: 137 09:24:01 -1288.725473 12.916606 BFGS: 138 09:24:01 -1289.294705 12.907625 BFGS: 139 09:24:01 -1289.864784 12.899470 BFGS: 140 09:24:01 -1290.435258 12.889570 BFGS: 141 09:24:01 -1291.007498 12.886333 BFGS: 142 09:24:01 -1291.580960 12.877915 BFGS: 143 09:24:01 -1292.154793 12.868889 BFGS: 144 09:24:01 -1292.729432 12.859890 BFGS: 145 09:24:02 -1293.304847 12.850880 BFGS: 146 09:24:02 -1293.881034 12.841860 BFGS: 147 09:24:02 -1294.457989 12.832831 BFGS: 148 09:24:02 -1295.035709 12.823790 BFGS: 149 09:24:02 -1295.614188 12.814737 BFGS: 150 09:24:02 -1296.193423 12.805671 BFGS: 151 09:24:02 -1296.773409 12.796592 BFGS: 152 09:24:02 -1297.354143 12.787499 BFGS: 153 09:24:02 -1297.935655 12.781277 BFGS: 154 09:24:03 -1298.517690 12.771879 BFGS: 155 09:24:03 -1299.100663 12.762736 BFGS: 156 09:24:03 -1299.684369 12.753584 BFGS: 157 09:24:03 -1300.268798 12.744414 BFGS: 158 09:24:03 -1300.853945 12.735224 BFGS: 159 09:24:04 -1301.439805 12.726010 BFGS: 160 09:24:04 -1302.026378 12.716773 BFGS: 161 09:24:04 -1302.613661 12.707511 BFGS: 162 09:24:04 -1303.201651 12.698222 BFGS: 163 09:24:04 -1303.790492 12.694491 BFGS: 164 09:24:04 -1304.379648 12.685474 BFGS: 165 09:24:04 -1304.969221 12.675986 BFGS: 166 09:24:04 -1305.559561 12.666548 BFGS: 167 09:24:04 -1306.150608 12.657086 BFGS: 168 09:24:04 -1306.742360 12.647593 BFGS: 169 09:24:04 -1307.334816 12.638065 BFGS: 170 09:24:04 -1307.927977 12.628500 BFGS: 171 09:24:04 -1308.521847 12.618898 BFGS: 172 09:24:04 -1309.116426 12.609255 BFGS: 173 09:24:05 -1309.711719 12.599572 BFGS: 174 09:24:05 -1310.307727 12.589846 BFGS: 175 09:24:05 -1310.904454 12.580076 BFGS: 176 09:24:05 -1311.501905 12.570261 BFGS: 177 09:24:05 -1312.100082 12.560399 BFGS: 178 09:24:05 -1312.698990 12.550488 BFGS: 179 09:24:05 -1313.298635 12.540528 BFGS: 180 09:24:05 -1313.899020 12.530517 BFGS: 181 09:24:05 -1314.500153 12.520452 BFGS: 182 09:24:05 -1315.102038 12.510334 BFGS: 183 09:24:06 -1315.704681 12.500160 BFGS: 184 09:24:06 -1316.308090 12.489929 BFGS: 185 09:24:06 -1316.912272 12.479639 BFGS: 186 09:24:06 -1317.517233 12.469288 BFGS: 187 09:24:06 -1318.122982 12.458876 BFGS: 188 09:24:06 -1318.729527 12.448400 BFGS: 189 09:24:06 -1319.336886 12.437048 BFGS: 190 09:24:06 -1319.945474 12.427257 BFGS: 191 09:24:06 -1320.554195 12.416482 BFGS: 192 09:24:06 -1321.163796 12.405679 BFGS: 193 09:24:06 -1321.774259 12.394806 BFGS: 194 09:24:06 -1322.385594 12.383863 BFGS: 195 09:24:06 -1322.997811 12.372848 BFGS: 196 09:24:07 -1323.610920 12.361759 BFGS: 197 09:24:07 -1324.224934 12.350593 BFGS: 198 09:24:07 -1324.839863 12.339348 BFGS: 199 09:24:07 -1325.455720 12.328024 BFGS: 200 09:24:07 -1326.072516 12.316617 BFGS: 201 09:24:07 -1326.690265 12.305127 BFGS: 202 09:24:07 -1327.308979 12.293551 BFGS: 203 09:24:07 -1327.928673 12.281887 BFGS: 204 09:24:07 -1328.549358 12.270135 BFGS: 205 09:24:07 -1329.171051 12.258292 BFGS: 206 09:24:07 -1329.793764 12.246356 BFGS: 207 09:24:07 -1330.417514 12.234326 BFGS: 208 09:24:07 -1331.042313 12.222200 BFGS: 209 09:24:08 -1331.668179 12.209976 BFGS: 210 09:24:08 -1332.295127 12.197653 BFGS: 211 09:24:08 -1332.923172 12.185227 BFGS: 212 09:24:08 -1333.552330 12.172698 BFGS: 213 09:24:08 -1334.182619 12.160064 BFGS: 214 09:24:08 -1334.814120 12.152162 BFGS: 215 09:24:08 -1335.446439 12.139352 BFGS: 216 09:24:08 -1336.079848 12.126300 BFGS: 217 09:24:08 -1336.714508 12.113186 BFGS: 218 09:24:08 -1337.350405 12.099971 BFGS: 219 09:24:08 -1337.987552 12.086647 BFGS: 220 09:24:08 -1338.625962 12.073211 BFGS: 221 09:24:08 -1339.265652 12.059657 BFGS: 222 09:24:08 -1339.906759 12.050701 BFGS: 223 09:24:08 -1340.549352 12.037191 BFGS: 224 09:24:09 -1341.193058 12.023289 BFGS: 225 09:24:09 -1341.838153 12.009309 BFGS: 226 09:24:09 -1342.484613 11.995195 BFGS: 227 09:24:09 -1343.132458 11.980947 BFGS: 228 09:24:09 -1343.781706 11.966562 BFGS: 229 09:24:09 -1344.432378 11.952039 BFGS: 230 09:24:09 -1345.084494 11.937376 BFGS: 231 09:24:09 -1345.738074 11.922570 BFGS: 232 09:24:09 -1346.393140 11.907620 BFGS: 233 09:24:09 -1347.049712 11.892524 BFGS: 234 09:24:09 -1347.707811 11.877279 BFGS: 235 09:24:09 -1348.367459 11.861883 BFGS: 236 09:24:09 -1349.028677 11.846334 BFGS: 237 09:24:09 -1349.691487 11.830630 BFGS: 238 09:24:09 -1350.355910 11.814769 BFGS: 239 09:24:09 -1351.021969 11.798748 BFGS: 240 09:24:10 -1351.689685 11.782565 BFGS: 241 09:24:10 -1352.359081 11.766218 BFGS: 242 09:24:10 -1353.030177 11.749704 BFGS: 243 09:24:10 -1353.702998 11.733021 BFGS: 244 09:24:10 -1354.377564 11.716166 BFGS: 245 09:24:10 -1355.053898 11.699138 BFGS: 246 09:24:10 -1355.732022 11.681934 BFGS: 247 09:24:10 -1356.411959 11.664551 BFGS: 248 09:24:10 -1357.093730 11.646988 BFGS: 249 09:24:10 -1357.777358 11.629241 BFGS: 250 09:24:10 -1358.462865 11.611308 BFGS: 251 09:24:10 -1359.150273 11.593187 BFGS: 252 09:24:10 -1359.839604 11.574875 BFGS: 253 09:24:10 -1360.530880 11.556370 BFGS: 254 09:24:10 -1361.224123 11.537670 BFGS: 255 09:24:10 -1361.919354 11.518772 BFGS: 256 09:24:11 -1362.616596 11.499673 BFGS: 257 09:24:11 -1363.315869 11.480372 BFGS: 258 09:24:11 -1364.017195 11.460864 BFGS: 259 09:24:11 -1364.720596 11.441150 BFGS: 260 09:24:11 -1365.426091 11.421224 BFGS: 261 09:24:11 -1366.133703 11.401087 BFGS: 262 09:24:11 -1366.843464 11.381510 BFGS: 263 09:24:11 -1367.554769 11.360216 BFGS: 264 09:24:11 -1368.269134 11.339690 BFGS: 265 09:24:11 -1368.985493 11.318741 BFGS: 266 09:24:11 -1369.704073 11.297596 BFGS: 267 09:24:11 -1370.424858 11.276212 BFGS: 268 09:24:12 -1371.147875 11.254597 BFGS: 269 09:24:12 -1371.873143 11.232748 BFGS: 270 09:24:12 -1372.600679 11.210663 BFGS: 271 09:24:12 -1373.330503 11.188341 BFGS: 272 09:24:12 -1374.062632 11.165780 BFGS: 273 09:24:12 -1374.797084 11.142977 BFGS: 274 09:24:12 -1375.533875 11.119931 BFGS: 275 09:24:12 -1376.273023 11.096641 BFGS: 276 09:24:12 -1377.014542 11.073103 BFGS: 277 09:24:12 -1377.758449 11.049317 BFGS: 278 09:24:12 -1378.504758 11.025280 BFGS: 279 09:24:12 -1379.253484 11.000991 BFGS: 280 09:24:12 -1380.004641 10.976448 BFGS: 281 09:24:12 -1380.758242 10.951650 BFGS: 282 09:24:12 -1381.514299 10.926594 BFGS: 283 09:24:13 -1382.272826 10.901280 BFGS: 284 09:24:13 -1383.033832 10.875706 BFGS: 285 09:24:13 -1383.797328 10.849871 BFGS: 286 09:24:13 -1384.563325 10.823775 BFGS: 287 09:24:13 -1385.331832 10.797415 BFGS: 288 09:24:13 -1386.102857 10.770790 BFGS: 289 09:24:13 -1386.876407 10.743902 BFGS: 290 09:24:13 -1387.652490 10.716747 BFGS: 291 09:24:13 -1388.431111 10.689327 BFGS: 292 09:24:13 -1389.212275 10.661641 BFGS: 293 09:24:13 -1389.995986 10.633688 BFGS: 294 09:24:13 -1390.782247 10.605469 BFGS: 295 09:24:13 -1391.571061 10.576983 BFGS: 296 09:24:13 -1392.362455 10.556586 BFGS: 297 09:24:13 -1393.155791 10.527469 BFGS: 298 09:24:13 -1393.951829 10.498220 BFGS: 299 09:24:13 -1394.750395 10.468660 BFGS: 300 09:24:14 -1395.551540 10.438845 BFGS: 301 09:24:14 -1396.355240 10.408758 BFGS: 302 09:24:14 -1397.161498 10.378408 BFGS: 303 09:24:14 -1397.970303 10.347797 BFGS: 304 09:24:14 -1398.781649 10.316927 BFGS: 305 09:24:14 -1399.595525 10.285801 BFGS: 306 09:24:14 -1400.411920 10.254421 BFGS: 307 09:24:14 -1401.230822 10.222790 BFGS: 308 09:24:14 -1402.052217 10.190912 BFGS: 309 09:24:14 -1402.876089 10.158789 BFGS: 310 09:24:14 -1403.702422 10.126425 BFGS: 311 09:24:14 -1404.531197 10.093824 BFGS: 312 09:24:14 -1405.362395 10.060990 BFGS: 313 09:24:14 -1406.195993 10.027926 BFGS: 314 09:24:15 -1407.031969 9.994637 BFGS: 315 09:24:15 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BFGS: 1646 09:26:06 -2443.523380 4.625415 BFGS: 1647 09:26:07 -2443.821487 4.532553 BFGS: 1648 09:26:07 -2444.114651 4.438373 BFGS: 1649 09:26:07 -2444.402743 4.342864 BFGS: 1650 09:26:07 -2444.685639 4.246037 BFGS: 1651 09:26:07 -2444.963508 4.155925 BFGS: 1652 09:26:07 -2445.234497 4.053656 BFGS: 1653 09:26:07 -2445.500910 3.953164 BFGS: 1654 09:26:07 -2445.761920 3.850913 BFGS: 1655 09:26:08 -2446.017239 3.747730 BFGS: 1656 09:26:08 -2446.266730 3.643168 BFGS: 1657 09:26:08 -2446.510262 3.537393 BFGS: 1658 09:26:08 -2446.747724 3.430340 BFGS: 1659 09:26:08 -2446.979028 3.323293 BFGS: 1660 09:26:08 -2447.204494 3.229106 BFGS: 1661 09:26:08 -2447.423428 3.132723 BFGS: 1662 09:26:08 -2447.635047 3.035312 BFGS: 1663 09:26:09 -2447.840748 2.935599 BFGS: 1664 09:26:09 -2448.037906 2.835451 BFGS: 1665 09:26:09 -2448.229539 2.732994 BFGS: 1666 09:26:09 -2448.414498 2.630176 BFGS: 1667 09:26:09 -2448.591815 2.531804 BFGS: 1668 09:26:09 -2448.763024 2.427253 BFGS: 1669 09:26:09 -2448.927017 2.321896 BFGS: 1670 09:26:09 -2449.083661 2.215225 BFGS: 1671 09:26:09 -2449.232797 2.107478 BFGS: 1672 09:26:10 -2449.374331 1.998646 BFGS: 1673 09:26:10 -2449.508293 1.891482 BFGS: 1674 09:26:10 -2449.634381 1.781204 BFGS: 1675 09:26:10 -2449.752503 1.669105 BFGS: 1676 09:26:10 -2449.862526 1.556066 BFGS: 1677 09:26:10 -2449.964430 1.443204 BFGS: 1678 09:26:10 -2450.057745 1.330250 BFGS: 1679 09:26:10 -2450.142741 1.217822 BFGS: 1680 09:26:11 -2450.219854 1.102249 BFGS: 1681 09:26:11 -2450.288475 0.986590 BFGS: 1682 09:26:11 -2450.348577 0.869841 BFGS: 1683 09:26:11 -2450.400279 0.754168 BFGS: 1684 09:26:11 -2450.443111 0.636141 BFGS: 1685 09:26:11 -2450.477130 0.515551 BFGS: 1686 09:26:11 -2450.502419 0.392027 BFGS: 1687 09:26:11 -2450.519201 0.262380 BFGS: 1688 09:26:11 -2450.528192 0.218913 BFGS: 1689 09:26:12 -2450.533130 0.188613 BFGS: 1690 09:26:12 -2450.538928 0.113538 BFGS: 1691 09:26:12 -2450.542003 0.038448 BFGS: 1692 09:26:12 -2450.542479 0.017855 BFGS: 1693 09:26:12 -2450.542558 0.011854 BFGS: 1694 09:26:12 -2450.542565 0.006419 BFGS: 1695 09:26:12 -2450.542567 0.001925 BFGS: 1696 09:26:12 -2450.542567 0.000291 BFGS: 1697 09:26:13 -2450.542567 0.000064 BFGS: 1698 09:26:13 -2450.542567 0.000011 BFGS: 1699 09:26:13 -2450.542567 0.000004 BFGS: 1700 09:26:13 -2450.542567 0.000000 BFGS: 1701 09:26:13 -2450.542567 0.000000 BFGS: 1702 09:26:13 -2450.542567 0.000000 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