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 16:44:10 -622.281986 37.371075 BFGS: 1 16:44:14 -690.727016 14.571249 BFGS: 2 16:44:14 -719.527359 13.911435 BFGS: 3 16:44:15 -740.758998 9.694560 BFGS: 4 16:44:16 -758.880587 11.615499 BFGS: 5 16:44:16 -772.522461 7.246818 BFGS: 6 16:44:17 -782.915706 5.960736 BFGS: 7 16:44:19 -791.428395 6.114170 BFGS: 8 16:44:22 -799.364258 6.753592 BFGS: 9 16:44:26 -807.816740 7.503017 BFGS: 10 16:44:29 -817.140211 8.643953 BFGS: 11 16:44:33 -827.179935 6.503635 BFGS: 12 16:44:38 -831.749603 10.558246 BFGS: 13 16:44:42 -835.953821 4.789941 BFGS: 14 16:44:44 -839.192297 4.132669 BFGS: 15 16:44:46 -842.002932 3.692693 BFGS: 16 16:44:47 -844.797614 3.415351 BFGS: 17 16:44:48 -847.655491 3.382412 BFGS: 18 16:44:49 -850.604165 3.346104 BFGS: 19 16:44:50 -853.645862 3.414627 BFGS: 20 16:44:51 -856.775255 3.616589 BFGS: 21 16:44:52 -859.960817 3.822451 BFGS: 22 16:44:53 -863.042182 4.091544 BFGS: 23 16:44:54 -865.270504 4.015643 BFGS: 24 16:44:55 -869.719513 3.285743 BFGS: 25 16:44:56 -874.064204 3.659285 BFGS: 26 16:44:59 -878.946482 4.332504 BFGS: 27 16:45:02 -884.474683 5.094261 BFGS: 28 16:45:06 -890.742910 5.923876 BFGS: 29 16:45:11 -897.852694 6.803950 BFGS: 30 16:45:15 -905.910044 7.712821 BFGS: 31 16:45:18 -915.015465 8.619682 BFGS: 32 16:45:20 -925.242674 9.480972 BFGS: 33 16:45:23 -936.626574 10.233793 BFGS: 34 16:45:26 -949.147149 10.791520 BFGS: 35 16:45:29 -962.717398 11.032231 BFGS: 36 16:45:32 -977.216626 10.791669 BFGS: 37 16:45:34 -994.139903 9.971771 BFGS: 38 16:45:36 -1013.021011 7.883541 BFGS: 39 16:45:38 -1029.903124 7.092410 BFGS: 40 16:45:39 -1042.672289 8.206873 BFGS: 41 16:45:41 -1054.881368 9.419348 BFGS: 42 16:45:42 -1065.830148 10.859035 BFGS: 43 16:45:43 -1076.803416 12.476870 BFGS: 44 16:45:45 -1088.898523 14.027930 BFGS: 45 16:45:45 -1099.498974 15.208164 BFGS: 46 16:45:46 -1110.141625 16.350464 BFGS: 47 16:45:47 -1121.085752 17.412146 BFGS: 48 16:45:48 -1132.472756 18.327567 BFGS: 49 16:45:49 -1144.273880 18.992166 BFGS: 50 16:45:50 -1156.306545 19.240742 BFGS: 51 16:45:51 -1168.122733 18.917274 BFGS: 52 16:45:52 -1179.317439 17.839653 BFGS: 53 16:45:53 -1189.474402 15.954660 BFGS: 54 16:45:54 -1197.872755 13.510518 BFGS: 55 16:45:55 -1203.753495 11.321987 BFGS: 56 16:45:56 -1208.053096 9.604766 BFGS: 57 16:45:57 -1211.412196 8.720155 BFGS: 58 16:45:58 -1214.202841 8.901952 BFGS: 59 16:45:59 -1216.641795 9.080610 BFGS: 60 16:46:00 -1218.852144 9.254994 BFGS: 61 16:46:01 -1220.901691 9.426338 BFGS: 62 16:46:02 -1222.833536 9.594389 BFGS: 63 16:46:04 -1224.675835 9.759286 BFGS: 64 16:46:05 -1226.447257 9.921088 BFGS: 65 16:46:06 -1228.160575 10.079829 BFGS: 66 16:46:07 -1229.824710 10.235512 BFGS: 67 16:46:08 -1231.445972 10.388106 BFGS: 68 16:46:09 -1233.028833 10.537553 BFGS: 69 16:46:11 -1234.576445 10.683769 BFGS: 70 16:46:13 -1236.090974 10.826643 BFGS: 71 16:46:15 -1237.573853 10.966046 BFGS: 72 16:46:17 -1239.025956 11.101832 BFGS: 73 16:46:20 -1240.447738 11.233840 BFGS: 74 16:46:21 -1241.839340 11.361904 BFGS: 75 16:46:23 -1243.200674 11.485852 BFGS: 76 16:46:25 -1244.531490 11.605513 BFGS: 77 16:46:27 -1245.831435 11.720718 BFGS: 78 16:46:28 -1247.100099 11.831309 BFGS: 79 16:46:30 -1248.337062 11.937137 BFGS: 80 16:46:32 -1249.541927 12.038069 BFGS: 81 16:46:34 -1250.714406 12.135283 BFGS: 82 16:46:36 -1251.854204 12.225863 BFGS: 83 16:46:37 -1252.961339 12.311426 BFGS: 84 16:46:40 -1254.035694 12.391850 BFGS: 85 16:46:41 -1255.077386 12.467084 BFGS: 86 16:46:43 -1256.086727 12.537142 BFGS: 87 16:46:45 -1257.064202 12.602071 BFGS: 88 16:46:46 -1258.010468 12.661951 BFGS: 89 16:46:48 -1258.926985 12.717779 BFGS: 90 16:46:49 -1259.816067 12.769554 BFGS: 91 16:46:51 -1260.675353 12.815106 BFGS: 92 16:46:53 -1261.507600 12.856338 BFGS: 93 16:46:54 -1262.314035 12.895935 BFGS: 94 16:46:56 -1263.099447 12.930620 BFGS: 95 16:46:57 -1263.860448 12.959780 BFGS: 96 16:46:58 -1264.600024 12.985486 BFGS: 97 16:47:00 -1265.319553 13.007768 BFGS: 98 16:47:01 -1266.020605 13.026904 BFGS: 99 16:47:02 -1266.704708 13.043141 BFGS: 100 16:47:04 -1267.373346 13.056719 BFGS: 101 16:47:05 -1268.027946 13.067866 BFGS: 102 16:47:07 -1268.669868 13.076800 BFGS: 103 16:47:08 -1269.300479 13.086658 BFGS: 104 16:47:09 -1269.921290 13.097142 BFGS: 105 16:47:11 -1270.533027 13.110981 BFGS: 106 16:47:12 -1271.135450 13.111360 BFGS: 107 16:47:13 -1271.732059 13.112180 BFGS: 108 16:47:14 -1272.322415 13.111719 BFGS: 109 16:47:15 -1272.907394 13.110231 BFGS: 110 16:47:17 -1273.487709 13.107811 BFGS: 111 16:47:18 -1274.064015 13.104563 BFGS: 112 16:47:19 -1274.636901 13.100579 BFGS: 113 16:47:20 -1275.206898 13.095946 BFGS: 114 16:47:22 -1275.774478 13.090738 BFGS: 115 16:47:23 -1276.340063 13.085024 BFGS: 116 16:47:24 -1276.904180 13.086507 BFGS: 117 16:47:25 -1277.466586 13.079295 BFGS: 118 16:47:27 -1278.028487 13.072429 BFGS: 119 16:47:28 -1278.589643 13.065253 BFGS: 120 16:47:29 -1279.150290 13.057822 BFGS: 121 16:47:30 -1279.710620 13.050163 BFGS: 122 16:47:32 -1280.270809 13.042304 BFGS: 123 16:47:33 -1280.831010 13.034271 BFGS: 124 16:47:35 -1281.391355 13.026088 BFGS: 125 16:47:36 -1281.952055 13.020377 BFGS: 126 16:47:37 -1282.513645 13.012831 BFGS: 127 16:47:38 -1283.075356 13.004689 BFGS: 128 16:47:40 -1283.637327 12.996126 BFGS: 129 16:47:41 -1284.199861 12.987480 BFGS: 130 16:47:43 -1284.763015 12.978765 BFGS: 131 16:47:44 -1285.326837 12.969994 BFGS: 132 16:47:46 -1285.891364 12.961177 BFGS: 133 16:47:48 -1286.456627 12.952320 BFGS: 134 16:47:49 -1287.022651 12.943430 BFGS: 135 16:47:51 -1287.589457 12.934512 BFGS: 136 16:47:53 -1288.157060 12.925569 BFGS: 137 16:47:54 -1288.725473 12.916606 BFGS: 138 16:47:56 -1289.294705 12.907625 BFGS: 139 16:47:58 -1289.864784 12.899470 BFGS: 140 16:47:59 -1290.435258 12.889570 BFGS: 141 16:48:00 -1291.007498 12.886333 BFGS: 142 16:48:01 -1291.580960 12.877915 BFGS: 143 16:48:01 -1292.154793 12.868889 BFGS: 144 16:48:03 -1292.729432 12.859890 BFGS: 145 16:48:05 -1293.304847 12.850880 BFGS: 146 16:48:07 -1293.881034 12.841860 BFGS: 147 16:48:08 -1294.457989 12.832831 BFGS: 148 16:48:10 -1295.035709 12.823790 BFGS: 149 16:48:11 -1295.614188 12.814737 BFGS: 150 16:48:13 -1296.193423 12.805671 BFGS: 151 16:48:14 -1296.773409 12.796592 BFGS: 152 16:48:16 -1297.354143 12.787499 BFGS: 153 16:48:18 -1297.935655 12.781277 BFGS: 154 16:48:19 -1298.517690 12.771879 BFGS: 155 16:48:21 -1299.100663 12.762736 BFGS: 156 16:48:23 -1299.684369 12.753584 BFGS: 157 16:48:25 -1300.268798 12.744414 BFGS: 158 16:48:26 -1300.853945 12.735224 BFGS: 159 16:48:28 -1301.439805 12.726010 BFGS: 160 16:48:29 -1302.026378 12.716773 BFGS: 161 16:48:30 -1302.613661 12.707511 BFGS: 162 16:48:32 -1303.201651 12.698222 BFGS: 163 16:48:33 -1303.790492 12.694491 BFGS: 164 16:48:34 -1304.379648 12.685474 BFGS: 165 16:48:36 -1304.969221 12.675986 BFGS: 166 16:48:37 -1305.559561 12.666548 BFGS: 167 16:48:39 -1306.150608 12.657087 BFGS: 168 16:48:40 -1306.742360 12.647593 BFGS: 169 16:48:42 -1307.334816 12.638065 BFGS: 170 16:48:44 -1307.927977 12.628500 BFGS: 171 16:48:46 -1308.521847 12.618898 BFGS: 172 16:48:47 -1309.116426 12.609255 BFGS: 173 16:48:49 -1309.711719 12.599572 BFGS: 174 16:48:51 -1310.307727 12.589846 BFGS: 175 16:48:52 -1310.904454 12.580076 BFGS: 176 16:48:54 -1311.501905 12.570261 BFGS: 177 16:48:56 -1312.100082 12.560399 BFGS: 178 16:48:58 -1312.698990 12.550488 BFGS: 179 16:49:00 -1313.298635 12.540528 BFGS: 180 16:49:01 -1313.899020 12.530517 BFGS: 181 16:49:02 -1314.500153 12.520452 BFGS: 182 16:49:03 -1315.102037 12.510334 BFGS: 183 16:49:04 -1315.704681 12.500160 BFGS: 184 16:49:05 -1316.308090 12.489929 BFGS: 185 16:49:06 -1316.912272 12.479639 BFGS: 186 16:49:07 -1317.517233 12.469288 BFGS: 187 16:49:08 -1318.122982 12.458876 BFGS: 188 16:49:09 -1318.729527 12.448400 BFGS: 189 16:49:10 -1319.336886 12.437049 BFGS: 190 16:49:11 -1319.945474 12.427257 BFGS: 191 16:49:12 -1320.554195 12.416482 BFGS: 192 16:49:14 -1321.163796 12.405679 BFGS: 193 16:49:15 -1321.774259 12.394806 BFGS: 194 16:49:16 -1322.385594 12.383863 BFGS: 195 16:49:17 -1322.997811 12.372848 BFGS: 196 16:49:18 -1323.610920 12.361759 BFGS: 197 16:49:18 -1324.224934 12.350593 BFGS: 198 16:49:20 -1324.839863 12.339348 BFGS: 199 16:49:22 -1325.455720 12.328024 BFGS: 200 16:49:23 -1326.072516 12.316617 BFGS: 201 16:49:25 -1326.690265 12.305127 BFGS: 202 16:49:26 -1327.308979 12.293551 BFGS: 203 16:49:27 -1327.928673 12.281887 BFGS: 204 16:49:29 -1328.549358 12.270135 BFGS: 205 16:49:31 -1329.171051 12.258292 BFGS: 206 16:49:32 -1329.793764 12.246356 BFGS: 207 16:49:34 -1330.417513 12.234326 BFGS: 208 16:49:36 -1331.042313 12.222200 BFGS: 209 16:49:37 -1331.668179 12.209976 BFGS: 210 16:49:39 -1332.295127 12.197653 BFGS: 211 16:49:40 -1332.923172 12.185227 BFGS: 212 16:49:42 -1333.552330 12.172698 BFGS: 213 16:49:43 -1334.182619 12.160064 BFGS: 214 16:49:45 -1334.814120 12.152162 BFGS: 215 16:49:47 -1335.446439 12.139352 BFGS: 216 16:49:48 -1336.079848 12.126300 BFGS: 217 16:49:50 -1336.714508 12.113186 BFGS: 218 16:49:52 -1337.350405 12.099971 BFGS: 219 16:49:53 -1337.987551 12.086647 BFGS: 220 16:49:55 -1338.625962 12.073211 BFGS: 221 16:49:57 -1339.265652 12.059657 BFGS: 222 16:49:59 -1339.906759 12.050701 BFGS: 223 16:50:01 -1340.549352 12.037191 BFGS: 224 16:50:03 -1341.193058 12.023289 BFGS: 225 16:50:05 -1341.838153 12.009309 BFGS: 226 16:50:07 -1342.484613 11.995195 BFGS: 227 16:50:09 -1343.132457 11.980947 BFGS: 228 16:50:10 -1343.781706 11.966562 BFGS: 229 16:50:12 -1344.432378 11.952039 BFGS: 230 16:50:13 -1345.084494 11.937376 BFGS: 231 16:50:15 -1345.738074 11.922570 BFGS: 232 16:50:17 -1346.393140 11.907620 BFGS: 233 16:50:18 -1347.049712 11.892524 BFGS: 234 16:50:20 -1347.707811 11.877279 BFGS: 235 16:50:22 -1348.367459 11.861883 BFGS: 236 16:50:25 -1349.028677 11.846334 BFGS: 237 16:50:27 -1349.691487 11.830630 BFGS: 238 16:50:30 -1350.355910 11.814769 BFGS: 239 16:50:32 -1351.021969 11.798748 BFGS: 240 16:50:35 -1351.689685 11.782565 BFGS: 241 16:50:37 -1352.359080 11.766218 BFGS: 242 16:50:39 -1353.030177 11.749704 BFGS: 243 16:50:42 -1353.702998 11.733021 BFGS: 244 16:50:45 -1354.377564 11.716166 BFGS: 245 16:50:47 -1355.053898 11.699138 BFGS: 246 16:50:49 -1355.732022 11.681934 BFGS: 247 16:50:52 -1356.411959 11.664551 BFGS: 248 16:50:54 -1357.093730 11.646988 BFGS: 249 16:50:56 -1357.777358 11.629241 BFGS: 250 16:50:58 -1358.462865 11.611308 BFGS: 251 16:51:00 -1359.150273 11.593187 BFGS: 252 16:51:02 -1359.839604 11.574875 BFGS: 253 16:51:03 -1360.530880 11.556371 BFGS: 254 16:51:05 -1361.224123 11.537670 BFGS: 255 16:51:08 -1361.919354 11.518772 BFGS: 256 16:51:11 -1362.616596 11.499673 BFGS: 257 16:51:14 -1363.315869 11.480372 BFGS: 258 16:51:17 -1364.017195 11.460864 BFGS: 259 16:51:19 -1364.720596 11.441150 BFGS: 260 16:51:21 -1365.426091 11.421224 BFGS: 261 16:51:23 -1366.133703 11.401087 BFGS: 262 16:51:26 -1366.843464 11.381511 BFGS: 263 16:51:28 -1367.554769 11.360216 BFGS: 264 16:51:31 -1368.269134 11.339690 BFGS: 265 16:51:33 -1368.985492 11.318741 BFGS: 266 16:51:35 -1369.704073 11.297596 BFGS: 267 16:51:36 -1370.424858 11.276212 BFGS: 268 16:51:38 -1371.147875 11.254597 BFGS: 269 16:51:39 -1371.873142 11.232748 BFGS: 270 16:51:41 -1372.600679 11.210663 BFGS: 271 16:51:43 -1373.330503 11.188341 BFGS: 272 16:51:45 -1374.062632 11.165780 BFGS: 273 16:51:47 -1374.797084 11.142977 BFGS: 274 16:51:50 -1375.533875 11.119931 BFGS: 275 16:51:53 -1376.273022 11.096641 BFGS: 276 16:51:55 -1377.014542 11.073103 BFGS: 277 16:51:57 -1377.758449 11.049317 BFGS: 278 16:52:00 -1378.504758 11.025280 BFGS: 279 16:52:02 -1379.253484 11.000991 BFGS: 280 16:52:05 -1380.004641 10.976448 BFGS: 281 16:52:08 -1380.758242 10.951650 BFGS: 282 16:52:10 -1381.514299 10.926594 BFGS: 283 16:52:11 -1382.272825 10.901280 BFGS: 284 16:52:12 -1383.033831 10.875706 BFGS: 285 16:52:13 -1383.797328 10.849871 BFGS: 286 16:52:14 -1384.563325 10.823775 BFGS: 287 16:52:15 -1385.331832 10.797415 BFGS: 288 16:52:16 -1386.102857 10.770791 BFGS: 289 16:52:17 -1386.876407 10.743902 BFGS: 290 16:52:18 -1387.652490 10.716747 BFGS: 291 16:52:19 -1388.431110 10.689327 BFGS: 292 16:52:20 -1389.212274 10.661641 BFGS: 293 16:52:21 -1389.995986 10.633688 BFGS: 294 16:52:22 -1390.782247 10.605469 BFGS: 295 16:52:23 -1391.571061 10.576983 BFGS: 296 16:52:24 -1392.362455 10.556586 BFGS: 297 16:52:25 -1393.155790 10.527469 BFGS: 298 16:52:26 -1393.951829 10.498220 BFGS: 299 16:52:27 -1394.750395 10.468660 BFGS: 300 16:52:28 -1395.551539 10.438845 BFGS: 301 16:52:29 -1396.355240 10.408758 BFGS: 302 16:52:30 -1397.161497 10.378408 BFGS: 303 16:52:31 -1397.970303 10.347797 BFGS: 304 16:52:32 -1398.781648 10.316927 BFGS: 305 16:52:33 -1399.595524 10.285801 BFGS: 306 16:52:34 -1400.411919 10.254421 BFGS: 307 16:52:35 -1401.230821 10.222790 BFGS: 308 16:52:36 -1402.052216 10.190912 BFGS: 309 16:52:37 -1402.876088 10.158789 BFGS: 310 16:52:38 -1403.702422 10.126426 BFGS: 311 16:52:39 -1404.531197 10.093824 BFGS: 312 16:52:40 -1405.362395 10.060990 BFGS: 313 16:52:41 -1406.195993 10.027926 BFGS: 314 16:52:42 -1407.031969 9.994637 BFGS: 315 16:52:43 -1407.870297 9.961128 BFGS: 316 16:52:44 -1408.710951 9.927404 BFGS: 317 16:52:44 -1409.553902 9.893470 BFGS: 318 16:52:45 -1410.399119 9.859331 BFGS: 319 16:52:46 -1411.246571 9.824993 BFGS: 320 16:52:47 -1412.096223 9.790462 BFGS: 321 16:52:48 -1412.948038 9.755745 BFGS: 322 16:52:49 -1413.801980 9.720847 BFGS: 323 16:52:50 -1414.658007 9.685776 BFGS: 324 16:52:51 -1415.516076 9.650538 BFGS: 325 16:52:52 -1416.376144 9.615141 BFGS: 326 16:52:52 -1417.238164 9.579592 BFGS: 327 16:52:52 -1418.102086 9.543899 BFGS: 328 16:52:52 -1418.967860 9.508069 BFGS: 329 16:52:52 -1419.835432 9.472111 BFGS: 330 16:52:53 -1420.704746 9.436034 BFGS: 331 16:52:53 -1421.575744 9.399844 BFGS: 332 16:52:53 -1422.448365 9.363552 BFGS: 333 16:52:53 -1423.322547 9.327165 BFGS: 334 16:52:53 -1424.198224 9.290693 BFGS: 335 16:52:53 -1425.075328 9.254145 BFGS: 336 16:52:53 -1425.953789 9.217530 BFGS: 337 16:52:53 -1426.833533 9.180856 BFGS: 338 16:52:53 -1427.714486 9.144135 BFGS: 339 16:52:54 -1428.596570 9.107374 BFGS: 340 16:52:54 -1429.479704 9.070584 BFGS: 341 16:52:54 -1430.363806 9.033773 BFGS: 342 16:52:54 -1431.248789 8.996952 BFGS: 343 16:52:54 -1432.134567 8.960130 BFGS: 344 16:52:54 -1433.021083 8.926822 BFGS: 345 16:52:54 -1433.907838 8.889921 BFGS: 346 16:52:54 -1434.795320 8.853215 BFGS: 347 16:52:54 -1435.683087 8.816397 BFGS: 348 16:52:55 -1436.571278 8.779707 BFGS: 349 16:52:55 -1437.459735 8.751490 BFGS: 350 16:52:55 -1438.346871 8.714312 BFGS: 351 16:52:55 -1439.235025 8.678128 BFGS: 352 16:52:55 -1440.122375 8.641288 BFGS: 353 16:52:55 -1441.010065 8.605004 BFGS: 354 16:52:55 -1441.897135 8.568470 BFGS: 355 16:52:55 -1442.784078 8.532281 BFGS: 356 16:52:55 -1443.670347 8.496030 BFGS: 357 16:52:55 -1444.556136 8.460027 BFGS: 358 16:52:56 -1445.441100 8.424058 BFGS: 359 16:52:56 -1446.325285 8.388295 BFGS: 360 16:52:56 -1447.208444 8.352622 BFGS: 361 16:52:56 -1448.090550 8.317138 BFGS: 362 16:52:56 -1448.971406 8.281777 BFGS: 363 16:52:56 -1449.850945 8.246601 BFGS: 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-2375.568984 15.695702 BFGS: 1688 17:08:21 -2377.149446 15.278383 BFGS: 1689 17:08:22 -2379.296500 14.931642 BFGS: 1690 17:08:22 -2380.992036 14.733534 BFGS: 1691 17:08:23 -2382.537489 14.596406 BFGS: 1692 17:08:23 -2384.017995 14.477198 BFGS: 1693 17:08:24 -2385.452280 14.373562 BFGS: 1694 17:08:25 -2386.848748 14.284989 BFGS: 1695 17:08:25 -2388.211658 14.194974 BFGS: 1696 17:08:26 -2389.544060 14.108395 BFGS: 1697 17:08:26 -2390.844829 14.023316 BFGS: 1698 17:08:26 -2392.112938 13.938883 BFGS: 1699 17:08:27 -2393.350679 13.853650 BFGS: 1700 17:08:27 -2394.553639 13.774999 BFGS: 1701 17:08:28 -2395.722109 13.685515 BFGS: 1702 17:08:28 -2396.855590 13.595948 BFGS: 1703 17:08:29 -2397.953664 13.516692 BFGS: 1704 17:08:29 -2399.014166 13.421611 BFGS: 1705 17:08:29 -2400.037216 13.325698 BFGS: 1706 17:08:30 -2401.016304 13.227901 BFGS: 1707 17:08:30 -2401.960694 13.126304 BFGS: 1708 17:08:31 -2402.862893 13.021646 BFGS: 1709 17:08:31 -2403.722760 12.913913 BFGS: 1710 17:08:31 -2404.538385 12.803018 BFGS: 1711 17:08:32 -2405.308935 12.688839 BFGS: 1712 17:08:32 -2406.033027 12.571237 BFGS: 1713 17:08:33 -2406.710585 12.455000 BFGS: 1714 17:08:33 -2407.337710 12.328587 BFGS: 1715 17:08:33 -2407.917491 12.203179 BFGS: 1716 17:08:34 -2408.445781 12.071663 BFGS: 1717 17:08:34 -2408.922878 11.933138 BFGS: 1718 17:08:35 -2409.347458 11.794122 BFGS: 1719 17:08:35 -2409.717826 11.649224 BFGS: 1720 17:08:36 -2410.033313 11.501451 BFGS: 1721 17:08:37 -2410.293016 11.346549 BFGS: 1722 17:08:37 -2410.498022 11.183848 BFGS: 1723 17:08:38 -2410.647618 11.016711 BFGS: 1724 17:08:39 -2410.744707 10.839665 BFGS: 1725 17:08:39 -2410.795545 10.674525 BFGS: 1726 17:08:40 -2410.813833 10.599370 BFGS: 1727 17:08:41 -2410.832418 10.489929 BFGS: 1728 17:08:41 -2410.845299 10.437175 BFGS: 1729 17:08:42 -2410.902461 10.302897 BFGS: 1730 17:08:43 -2411.023425 10.134648 BFGS: 1731 17:08:44 -2411.253984 9.975483 BFGS: 1732 17:08:44 -2411.574640 9.845739 BFGS: 1733 17:08:45 -2411.960484 9.739220 BFGS: 1734 17:08:45 -2412.399185 9.645606 BFGS: 1735 17:08:46 -2412.876543 9.560199 BFGS: 1736 17:08:46 -2413.384173 9.480000 BFGS: 1737 17:08:47 -2413.915625 9.410800 BFGS: 1738 17:08:48 -2414.464685 9.335289 BFGS: 1739 17:08:49 -2415.030347 9.261948 BFGS: 1740 17:08:50 -2415.609498 9.189860 BFGS: 1741 17:08:50 -2416.199894 9.118530 BFGS: 1742 17:08:51 -2416.799710 9.047593 BFGS: 1743 17:08:51 -2417.407452 8.976782 BFGS: 1744 17:08:52 -2418.021841 8.905886 BFGS: 1745 17:08:53 -2418.641766 8.834729 BFGS: 1746 17:08:54 -2419.266238 8.763170 BFGS: 1747 17:08:55 -2419.894369 8.691083 BFGS: 1748 17:08:55 -2420.525717 8.628463 BFGS: 1749 17:08:56 -2421.157345 8.555075 BFGS: 1750 17:08:57 -2421.791340 8.486825 BFGS: 1751 17:08:57 -2422.424906 8.410764 BFGS: 1752 17:08:58 -2423.059854 8.334135 BFGS: 1753 17:08:58 -2423.694629 8.256894 BFGS: 1754 17:08:59 -2424.328805 8.178540 BFGS: 1755 17:08:59 -2424.961698 8.099228 BFGS: 1756 17:09:00 -2425.592845 8.018728 BFGS: 1757 17:09:01 -2426.221758 7.937086 BFGS: 1758 17:09:01 -2426.848018 7.854197 BFGS: 1759 17:09:02 -2427.471645 7.780085 BFGS: 1760 17:09:02 -2428.089852 7.694554 BFGS: 1761 17:09:03 -2428.705326 7.606823 BFGS: 1762 17:09:04 -2429.316891 7.518851 BFGS: 1763 17:09:04 -2429.924302 7.429040 BFGS: 1764 17:09:05 -2430.527062 7.338247 BFGS: 1765 17:09:05 -2431.124907 7.245842 BFGS: 1766 17:09:06 -2431.717497 7.152178 BFGS: 1767 17:09:06 -2432.304576 7.056979 BFGS: 1768 17:09:07 -2432.885866 6.960396 BFGS: 1769 17:09:08 -2433.461126 6.862301 BFGS: 1770 17:09:08 -2434.030110 6.762758 BFGS: 1771 17:09:09 -2434.592591 6.665579 BFGS: 1772 17:09:09 -2435.147363 6.562523 BFGS: 1773 17:09:10 -2435.695770 6.458162 BFGS: 1774 17:09:10 -2436.237398 6.351883 BFGS: 1775 17:09:11 -2436.774177 6.245659 BFGS: 1776 17:09:12 -2437.302103 6.137779 BFGS: 1777 17:09:12 -2437.822177 6.027820 BFGS: 1778 17:09:13 -2438.334458 5.924155 BFGS: 1779 17:09:13 -2438.837894 5.810401 BFGS: 1780 17:09:14 -2439.333798 5.703982 BFGS: 1781 17:09:14 -2439.819476 5.585592 BFGS: 1782 17:09:15 -2440.297229 5.468298 BFGS: 1783 17:09:16 -2440.766274 5.348273 BFGS: 1784 17:09:16 -2441.226403 5.227773 BFGS: 1785 17:09:17 -2441.677405 5.105029 BFGS: 1786 17:09:17 -2442.119030 4.981398 BFGS: 1787 17:09:18 -2442.551183 4.859127 BFGS: 1788 17:09:18 -2442.972453 4.732857 BFGS: 1789 17:09:19 -2443.385029 4.602944 BFGS: 1790 17:09:19 -2443.788387 4.485493 BFGS: 1791 17:09:19 -2444.179815 4.353377 BFGS: 1792 17:09:20 -2444.561598 4.219970 BFGS: 1793 17:09:20 -2444.932721 4.085888 BFGS: 1794 17:09:21 -2445.293193 3.949911 BFGS: 1795 17:09:21 -2445.642687 3.812869 BFGS: 1796 17:09:22 -2445.981071 3.674106 BFGS: 1797 17:09:22 -2446.308120 3.534169 BFGS: 1798 17:09:23 -2446.623666 3.392615 BFGS: 1799 17:09:23 -2446.927655 3.249721 BFGS: 1800 17:09:24 -2447.220966 3.105776 BFGS: 1801 17:09:24 -2447.501210 2.961622 BFGS: 1802 17:09:25 -2447.769274 2.814001 BFGS: 1803 17:09:25 -2448.024769 2.676571 BFGS: 1804 17:09:25 -2448.267174 2.526365 BFGS: 1805 17:09:26 -2448.496996 2.375131 BFGS: 1806 17:09:26 -2448.713962 2.230431 BFGS: 1807 17:09:27 -2448.917155 2.075948 BFGS: 1808 17:09:27 -2449.107509 1.920562 BFGS: 1809 17:09:28 -2449.284418 1.778701 BFGS: 1810 17:09:28 -2449.447467 1.630637 BFGS: 1811 17:09:29 -2449.597021 1.496332 BFGS: 1812 17:09:29 -2449.733193 1.351482 BFGS: 1813 17:09:30 -2449.855379 1.217342 BFGS: 1814 17:09:31 -2449.962610 1.069155 BFGS: 1815 17:09:31 -2450.054981 0.921645 BFGS: 1816 17:09:32 -2450.132196 0.770302 BFGS: 1817 17:09:32 -2450.194094 0.615121 BFGS: 1818 17:09:33 -2450.240370 0.458134 BFGS: 1819 17:09:33 -2450.270738 0.292541 BFGS: 1820 17:09:34 -2450.284735 0.126628 BFGS: 1821 17:09:34 -2450.285689 0.057967 BFGS: 1822 17:09:35 -2450.285753 0.056104 BFGS: 1823 17:09:36 -2450.285842 0.051078 BFGS: 1824 17:09:36 -2450.286023 0.042135 BFGS: 1825 17:09:37 -2450.286028 0.041789 BFGS: 1826 17:09:37 -2450.286031 0.041377 BFGS: 1827 17:09:38 -2450.286032 0.041151 BFGS: 1828 17:09:38 -2450.286033 0.040879 BFGS: 1829 17:09:39 -2450.286033 0.040859 BFGS: 1830 17:09:39 -2450.286033 0.040829 BFGS: 1831 17:09:40 -2450.286033 0.040808 BFGS: 1832 17:09:40 -2450.286034 0.040763 BFGS: 1833 17:09:40 -2450.286034 0.040710 BFGS: 1834 17:09:41 -2450.286036 0.040644 BFGS: 1835 17:09:42 -2450.286042 0.040606 BFGS: 1836 17:09:42 -2450.286056 0.040719 BFGS: 1837 17:09:43 -2450.286092 0.041356 BFGS: 1838 17:09:43 -2450.286188 0.043526 BFGS: 1839 17:09:44 -2450.286441 0.049593 BFGS: 1840 17:09:44 -2450.287119 0.064325 BFGS: 1841 17:09:45 -2450.289013 0.109252 BFGS: 1842 17:09:46 -2450.294927 0.204275 BFGS: 1843 17:09:47 -2450.313041 0.410517 BFGS: 1844 17:09:47 -2450.330815 0.576679 BFGS: 1845 17:09:48 -2450.347812 0.701207 BFGS: 1846 17:09:49 -2450.367040 0.779821 BFGS: 1847 17:09:50 -2450.401277 0.750185 BFGS: 1848 17:09:50 -2450.466175 0.564917 BFGS: 1849 17:09:51 -2450.526688 0.247790 BFGS: 1850 17:09:52 -2450.535916 0.335661 BFGS: 1851 17:09:52 -2450.541919 0.100936 BFGS: 1852 17:09:53 -2450.542562 0.006833 BFGS: 1853 17:09:54 -2450.542567 0.002343 BFGS: 1854 17:09:54 -2450.542567 0.000255 BFGS: 1855 17:09:55 -2450.542567 0.000043 BFGS: 1856 17:09:55 -2450.542567 0.000004 BFGS: 1857 17:09:55 -2450.542567 0.000001 BFGS: 1858 17:09:56 -2450.542567 0.000000 BFGS: 1859 17:09:57 -2450.542567 0.000000 Minimization converged after 1859 steps. Maximum force component: 8.063211736788997e-09 eV/Angstrom Maximum stress component: 6.821023947015466e-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 0.00000000e+00 5.05132021e-29] [1.00000000e+00 4.41951235e-01 2.80692463e-29] [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 1.22286296e-28 0.00000000e+00] [1.00000000e+00 5.58048765e-01 1.22451632e-16] [4.41951235e-01 4.41951235e-01 3.64213726e-29] [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 1.52407236e-29] [1.00000000e+00 3.20085190e-01 8.27585115e-30] [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 0.00000000e+00 0.00000000e+00] [1.00000000e+00 6.79914810e-01 1.22451632e-16] [3.20085190e-01 3.20085190e-01 0.00000000e+00] [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([[10.817661722891144, 1.0066945529602104e-15, -3.5400431235332e-16], [-5.408830861445571, 9.368369861569633, 4.116702047023708e-15], [-1.0753731316741049e-16, 3.737744087209288e-15, 5.171154401288513]]) forces = [[-4.83702932e-09 -4.50135269e-25 1.58522213e-25] [ 2.41851466e-09 -4.18899027e-09 -1.84074979e-24] [ 2.41851466e-09 4.18899027e-09 1.68240888e-24] [-4.83702932e-09 -4.50135269e-25 1.58551221e-25] [ 2.41851466e-09 -4.18899027e-09 -1.84063375e-24] [ 2.41851466e-09 4.18899027e-09 1.68245964e-24] [-4.83702932e-09 -4.50135269e-25 1.58522213e-25] [ 2.41851466e-09 -4.18899027e-09 -1.84063375e-24] [ 2.41851466e-09 4.18899027e-09 1.68232910e-24] [ 4.83702932e-09 4.50135269e-25 -1.58551221e-25] [-2.41851466e-09 4.18899027e-09 1.84063375e-24] [-2.41851466e-09 -4.18899027e-09 -1.68246835e-24] [ 4.83702932e-09 4.50135269e-25 -1.57826008e-25] [-2.41851466e-09 4.18899027e-09 1.84098911e-24] [-2.41851466e-09 -4.18899027e-09 -1.68263369e-24] [ 4.83702932e-09 4.50135269e-25 -1.58435187e-25] [-2.41851466e-09 4.18899027e-09 1.84016962e-24] [-2.41851466e-09 -4.18899027e-09 -1.68211154e-24] [ 8.06321174e-09 7.50364685e-25 -2.63865870e-25] [-4.03160587e-09 6.98294620e-09 3.06842768e-24] [-4.03160587e-09 -6.98294620e-09 -2.80455133e-24] [ 8.06321174e-09 7.50154471e-25 -2.63981904e-25] [-4.03160587e-09 6.98294620e-09 3.06802156e-24] [-4.03160587e-09 -6.98294620e-09 -2.80477937e-24] [ 8.06321174e-09 7.50364685e-25 -2.63836862e-25] [-4.03160587e-09 6.98294620e-09 3.06848570e-24] [-4.03160587e-09 -6.98294620e-09 -2.80432974e-24] [-8.06321174e-09 -7.50364685e-25 2.63836862e-25] [ 4.03160587e-09 -6.98294620e-09 -3.06819017e-24] [ 4.03160587e-09 6.98294620e-09 2.80448204e-24] [-8.06321174e-09 -7.50364685e-25 2.63749836e-25] [ 4.03160587e-09 -6.98294620e-09 -3.06854371e-24] [ 4.03160587e-09 6.98294620e-09 2.80490991e-24] [-8.06321174e-09 -7.50364685e-25 2.63865870e-25] [ 4.03160587e-09 -6.98294620e-09 -3.06834065e-24] [ 4.03160587e-09 6.98294620e-09 2.80461983e-24] [ 3.48554968e-10 3.24891740e-26 -1.11742751e-26] [-1.74277484e-10 3.01857457e-10 1.32295808e-25] [-1.74277484e-10 -3.01857457e-10 -1.21469635e-25] [ 3.48554968e-10 3.22789599e-26 -1.12322921e-26] [-1.74277484e-10 3.01857457e-10 1.32875978e-25] [-1.74277484e-10 -3.01857457e-10 -1.22673488e-25] [ 3.48554968e-10 3.24891740e-26 -1.10292325e-26] [-1.74277484e-10 3.01857457e-10 1.32336601e-25] [-1.74277484e-10 -3.01857457e-10 -1.21411618e-25] [-3.48554968e-10 -3.23840669e-26 1.11742751e-26] [ 1.74277484e-10 -3.01857457e-10 -1.32643910e-25] [ 1.74277484e-10 3.01857457e-10 1.23326180e-25] [-3.48554968e-10 -3.24891740e-26 1.11017538e-26] [ 1.74277484e-10 -3.01857457e-10 -1.32411842e-25] [ 1.74277484e-10 3.01857457e-10 1.21741590e-25] [-3.48554968e-10 -3.23840669e-26 1.10945017e-26] [ 1.74277484e-10 -3.01857457e-10 -1.32672919e-25] [ 1.74277484e-10 3.01857457e-10 1.23369692e-25] [-3.03741178e-10 1.75365051e-10 8.09733286e-10] [-2.32131354e-26 -3.50730102e-10 8.09733286e-10] [ 3.03741178e-10 1.75365051e-10 8.09733286e-10] [ 3.03741178e-10 -1.75365051e-10 -8.09733286e-10] [-3.03741178e-10 -1.75365051e-10 -8.09733286e-10] [ 6.46809734e-27 3.50730102e-10 -8.09733286e-10] [-3.03741178e-10 1.75365051e-10 8.09733286e-10] [-6.46809734e-27 -3.50730102e-10 8.09733286e-10] [ 3.03741178e-10 1.75365051e-10 8.09733286e-10] [ 3.03741178e-10 -1.75365051e-10 -8.09733286e-10] [-3.03741178e-10 -1.75365051e-10 -8.09733286e-10] [ 5.81668856e-26 3.50730102e-10 -8.09733286e-10] [-3.03741178e-10 1.75365051e-10 8.09733286e-10] [-9.31206358e-26 -3.50730102e-10 8.09733286e-10] [ 3.03741178e-10 1.75365051e-10 8.09733286e-10] [ 3.03741178e-10 -1.75365051e-10 -8.09733286e-10] [-3.03741178e-10 -1.75365051e-10 -8.09733286e-10] [ 5.81668856e-26 3.50730102e-10 -8.09733286e-10] [ 2.51846112e-10 9.95624811e-10 1.85626264e-09] [-9.88159435e-10 -2.79707275e-10 1.85626264e-09] [ 7.36313323e-10 -7.15917536e-10 1.85626264e-09] [ 7.36313323e-10 7.15917536e-10 -1.85626264e-09] [ 2.51846112e-10 -9.95624811e-10 -1.85626264e-09] [-9.88159435e-10 2.79707275e-10 -1.85626264e-09] [ 2.51846112e-10 9.95624811e-10 1.85626264e-09] [-9.88159435e-10 -2.79707275e-10 1.85626264e-09] [ 7.36313323e-10 -7.15917536e-10 1.85626264e-09] [ 7.36313323e-10 7.15917536e-10 -1.85626264e-09] [ 2.51846112e-10 -9.95624811e-10 -1.85626264e-09] [-9.88159435e-10 2.79707275e-10 -1.85626264e-09] [ 2.51846112e-10 9.95624811e-10 1.85626264e-09] [-9.88159435e-10 -2.79707275e-10 1.85626264e-09] [ 7.36313323e-10 -7.15917536e-10 1.85626264e-09] [ 7.36313323e-10 7.15917536e-10 -1.85626264e-09] [ 2.51846112e-10 -9.95624811e-10 -1.85626264e-09] [-9.88159435e-10 2.79707275e-10 -1.85626264e-09] [-2.51846112e-10 -9.95624811e-10 -1.85626264e-09] [ 9.88159435e-10 2.79707275e-10 -1.85626264e-09] [-7.36313323e-10 7.15917536e-10 -1.85626264e-09] [-7.36313323e-10 -7.15917536e-10 1.85626264e-09] [-2.51846112e-10 9.95624811e-10 1.85626264e-09] [ 9.88159435e-10 -2.79707275e-10 1.85626264e-09] [-2.51846112e-10 -9.95624811e-10 -1.85626264e-09] [ 9.88159435e-10 2.79707275e-10 -1.85626264e-09] [-7.36313323e-10 7.15917536e-10 -1.85626264e-09] [-7.36313323e-10 -7.15917536e-10 1.85626264e-09] [-2.51846112e-10 9.95624811e-10 1.85626264e-09] [ 9.88159435e-10 -2.79707275e-10 1.85626264e-09] [-2.51846112e-10 -9.95624811e-10 -1.85626264e-09] [ 9.88159435e-10 2.79707275e-10 -1.85626264e-09] [-7.36313323e-10 7.15917536e-10 -1.85626264e-09] [-7.36313323e-10 -7.15917536e-10 1.85626264e-09] [-2.51846112e-10 9.95624811e-10 1.85626264e-09] [ 9.88159435e-10 -2.79707275e-10 1.85626264e-09]] stress = [ 3.76659649e-10 3.76659649e-10 6.82102395e-10 -3.08482923e-25 1.16970037e-25 -1.09294858e-25] energy per atom = -22.69020895373792 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0