element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.70749', '1.090689', '0.26315745', '0.85227209', '0.25057069', '0.89011196', '0.02226603', '0.31868613', '0.1043425', '0.33288518', '0.8755116'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.26315745 0. 0. ] [0.35227209 0. 0.5 ] [0.78681958 0.21318042 0.46375111] [0.9011933 0.0988067 0.12107273] [0.66676274 0.56206816 0.43757976]] spacegroup = 166 cell = [[13.7075, 0, 0], [-6.85375, 11.871043222375, 0], [0, 0, 14.9506]] ========================================= Step Time Energy fmax BFGS: 0 11:33:38 -445.183526 21.9980 BFGS: 1 11:33:39 -500.023256 18.0627 BFGS: 2 11:33:39 -551.007668 15.0209 BFGS: 3 11:33:39 -593.633307 13.1596 BFGS: 4 11:33:39 -623.212812 13.1842 BFGS: 5 11:33:40 -647.193467 10.5073 BFGS: 6 11:33:40 -667.031917 8.2265 BFGS: 7 11:33:40 -681.959953 6.0854 BFGS: 8 11:33:41 -693.894139 4.3951 BFGS: 9 11:33:41 -701.707294 3.2273 BFGS: 10 11:33:41 -706.672192 2.5935 BFGS: 11 11:33:41 -708.766868 2.9091 BFGS: 12 11:33:41 -710.007362 3.3855 BFGS: 13 11:33:42 -711.114471 3.6998 BFGS: 14 11:33:42 -712.244472 3.9391 BFGS: 15 11:33:42 -713.418919 4.1412 BFGS: 16 11:33:42 -714.635688 4.3227 BFGS: 17 11:33:42 -715.887081 4.4843 BFGS: 18 11:33:43 -717.168923 4.6472 BFGS: 19 11:33:43 -718.469453 4.8063 BFGS: 20 11:33:43 -719.782798 4.9625 BFGS: 21 11:33:43 -721.105509 5.1172 BFGS: 22 11:33:43 -722.434047 5.2697 BFGS: 23 11:33:44 -723.766627 5.4198 BFGS: 24 11:33:44 -725.101626 5.5674 BFGS: 25 11:33:44 -726.437511 5.7121 BFGS: 26 11:33:44 -727.772778 5.8536 BFGS: 27 11:33:44 -729.105901 5.9914 BFGS: 28 11:33:44 -730.435281 6.1253 BFGS: 29 11:33:44 -731.759594 6.2521 BFGS: 30 11:33:44 -733.078631 6.3790 BFGS: 31 11:33:44 -734.391467 6.4988 BFGS: 32 11:33:44 -735.696075 6.6157 BFGS: 33 11:33:44 -736.988810 6.7235 BFGS: 34 11:33:44 -738.264057 6.8242 BFGS: 35 11:33:44 -739.518927 6.9171 BFGS: 36 11:33:44 -740.752124 7.0050 BFGS: 37 11:33:45 -741.959442 7.0740 BFGS: 38 11:33:45 -743.138858 7.1394 BFGS: 39 11:33:45 -744.285462 7.1965 BFGS: 40 11:33:45 -745.396430 7.2391 BFGS: 41 11:33:45 -746.469796 7.2693 BFGS: 42 11:33:45 -747.504371 7.2864 BFGS: 43 11:33:45 -748.500175 7.2902 BFGS: 44 11:33:45 -749.459754 7.2806 BFGS: 45 11:33:45 -750.385572 7.2585 BFGS: 46 11:33:45 -751.283869 7.2318 BFGS: 47 11:33:45 -752.155285 7.1873 BFGS: 48 11:33:45 -753.006505 7.1515 BFGS: 49 11:33:45 -753.847816 7.2177 BFGS: 50 11:33:45 -754.688296 7.2731 BFGS: 51 11:33:45 -755.536422 7.3187 BFGS: 52 11:33:45 -756.398696 7.3545 BFGS: 53 11:33:46 -757.279819 7.3814 BFGS: 54 11:33:46 -758.182733 7.4007 BFGS: 55 11:33:46 -759.108939 7.4135 BFGS: 56 11:33:46 -760.060233 7.4209 BFGS: 57 11:33:46 -761.032861 7.4248 BFGS: 58 11:33:46 -762.028012 7.4253 BFGS: 59 11:33:46 -763.044526 7.4234 BFGS: 60 11:33:46 -764.080868 7.4198 BFGS: 61 11:33:46 -765.133948 7.4153 BFGS: 62 11:33:46 -766.202844 7.4105 BFGS: 63 11:33:46 -767.284720 7.4061 BFGS: 64 11:33:46 -768.375340 7.4089 BFGS: 65 11:33:46 -769.494516 7.4041 BFGS: 66 11:33:46 -770.667147 7.4005 BFGS: 67 11:33:47 -771.933005 7.3982 BFGS: 68 11:33:47 -773.344644 7.3971 BFGS: 69 11:33:47 -774.970430 7.4563 BFGS: 70 11:33:47 -776.897916 7.5893 BFGS: 71 11:33:47 -779.234581 7.6939 BFGS: 72 11:33:47 -782.116277 7.7645 BFGS: 73 11:33:47 -785.706310 7.7980 BFGS: 74 11:33:47 -790.203639 7.7929 BFGS: 75 11:33:47 -795.859823 7.7503 BFGS: 76 11:33:47 -803.002823 7.9247 BFGS: 77 11:33:47 -811.229942 8.7643 BFGS: 78 11:33:48 -820.618622 9.7433 BFGS: 79 11:33:48 -831.327850 10.8545 BFGS: 80 11:33:48 -843.488675 12.0738 BFGS: 81 11:33:48 -857.233478 13.3599 BFGS: 82 11:33:48 -872.638874 14.5974 BFGS: 83 11:33:48 -889.700074 15.6220 BFGS: 84 11:33:48 -908.338843 16.1327 BFGS: 85 11:33:48 -928.605505 15.6033 BFGS: 86 11:33:48 -944.448977 12.9857 BFGS: 87 11:33:48 -962.262289 8.4550 BFGS: 88 11:33:49 -968.897524 8.0562 BFGS: 89 11:33:49 -972.631659 8.2403 BFGS: 90 11:33:49 -975.743642 8.4133 BFGS: 91 11:33:49 -978.638754 8.5881 BFGS: 92 11:33:49 -981.421730 8.7657 BFGS: 93 11:33:49 -987.066769 9.4514 BFGS: 94 11:33:49 -989.613755 9.6266 BFGS: 95 11:33:49 -992.179772 9.8065 BFGS: 96 11:33:49 -994.854683 10.0089 BFGS: 97 11:33:49 -997.644787 10.2360 BFGS: 98 11:33:50 -1000.564078 10.4919 BFGS: 99 11:33:50 -1003.627575 10.7879 BFGS: 100 11:33:50 -1006.860524 11.1162 BFGS: 101 11:33:50 -1010.270534 11.4856 BFGS: 102 11:33:50 -1013.891597 11.9044 BFGS: 103 11:33:50 -1017.754074 12.3780 BFGS: 104 11:33:50 -1021.898934 12.9133 BFGS: 105 11:33:50 -1026.375254 13.5156 BFGS: 106 11:33:50 -1031.248565 14.1888 BFGS: 107 11:33:51 -1036.585117 14.9294 BFGS: 108 11:33:51 -1042.464632 15.7213 BFGS: 109 11:33:51 -1048.975635 16.5277 BFGS: 110 11:33:51 -1056.213854 17.2749 BFGS: 111 11:33:51 -1064.279494 17.8308 BFGS: 112 11:33:51 -1073.236611 17.9687 BFGS: 113 11:33:51 -1083.038081 17.3167 BFGS: 114 11:33:51 -1092.788513 15.4432 BFGS: 115 11:33:51 -1101.464472 12.2647 BFGS: 116 11:33:51 -1107.754889 8.7597 BFGS: 117 11:33:52 -1112.916965 6.3430 BFGS: 118 11:33:52 -1115.857055 6.1249 BFGS: 119 11:33:52 -1118.006127 5.8303 BFGS: 120 11:33:52 -1119.706706 5.3696 BFGS: 121 11:33:52 -1121.155523 4.7752 BFGS: 122 11:33:52 -1122.393129 4.0891 BFGS: 123 11:33:52 -1123.435980 3.5169 BFGS: 124 11:33:52 -1124.305877 3.1705 BFGS: 125 11:33:52 -1125.037096 2.9310 BFGS: 126 11:33:52 -1125.669488 2.7117 BFGS: 127 11:33:53 -1126.241557 2.5170 BFGS: 128 11:33:53 -1126.782596 2.3754 BFGS: 129 11:33:53 -1127.312662 2.3929 BFGS: 130 11:33:53 -1127.841976 2.5061 BFGS: 131 11:33:53 -1128.370633 2.6101 BFGS: 132 11:33:53 -1128.903391 2.7061 BFGS: 133 11:33:53 -1129.442445 2.7950 BFGS: 134 11:33:53 -1129.988901 2.8775 BFGS: 135 11:33:53 -1130.542283 2.9553 BFGS: 136 11:33:53 -1131.102647 3.0295 BFGS: 137 11:33:54 -1131.669657 3.0978 BFGS: 138 11:33:54 -1132.243992 3.1622 BFGS: 139 11:33:54 -1132.823929 3.2207 BFGS: 140 11:33:54 -1133.408836 3.2799 BFGS: 141 11:33:54 -1133.997924 3.3366 BFGS: 142 11:33:54 -1134.590782 3.3908 BFGS: 143 11:33:54 -1135.187112 3.4428 BFGS: 144 11:33:54 -1135.786636 3.4927 BFGS: 145 11:33:54 -1136.389100 3.5409 BFGS: 146 11:33:54 -1136.994281 3.5873 BFGS: 147 11:33:55 -1137.601976 3.6322 BFGS: 148 11:33:55 -1138.212758 3.6737 BFGS: 149 11:33:55 -1138.825625 3.7163 BFGS: 150 11:33:55 -1139.440419 3.7574 BFGS: 151 11:33:55 -1140.056853 3.7976 BFGS: 152 11:33:55 -1140.674907 3.8745 BFGS: 153 11:33:55 -1141.294518 3.9611 BFGS: 154 11:33:55 -1141.915649 4.0460 BFGS: 155 11:33:55 -1142.538266 4.1293 BFGS: 156 11:33:56 -1143.162343 4.2111 BFGS: 157 11:33:56 -1143.787861 4.2915 BFGS: 158 11:33:56 -1144.415075 4.3727 BFGS: 159 11:33:56 -1145.043280 4.4505 BFGS: 160 11:33:56 -1145.673034 4.5267 BFGS: 161 11:33:56 -1146.303907 4.6021 BFGS: 162 11:33:56 -1146.936865 4.6761 BFGS: 163 11:33:56 -1147.572665 4.7484 BFGS: 164 11:33:56 -1148.212240 4.8190 BFGS: 165 11:33:57 -1148.856088 4.8878 BFGS: 166 11:33:57 -1149.504671 4.9541 BFGS: 167 11:33:57 -1150.158677 5.0183 BFGS: 168 11:33:57 -1150.818782 5.0800 BFGS: 169 11:33:57 -1151.485733 5.1392 BFGS: 170 11:33:57 -1152.160319 5.1958 BFGS: 171 11:33:57 -1152.843405 5.2496 BFGS: 172 11:33:57 -1153.535930 5.3006 BFGS: 173 11:33:57 -1154.239000 5.3484 BFGS: 174 11:33:57 -1154.955504 5.3943 BFGS: 175 11:33:58 -1155.684802 5.4346 BFGS: 176 11:33:58 -1156.428636 5.4722 BFGS: 177 11:33:58 -1157.189867 5.5063 BFGS: 178 11:33:58 -1157.969043 5.5358 BFGS: 179 11:33:58 -1158.768367 5.5607 BFGS: 180 11:33:58 -1159.590457 5.5808 BFGS: 181 11:33:58 -1160.438400 5.5955 BFGS: 182 11:33:58 -1161.315874 5.6045 BFGS: 183 11:33:58 -1162.227319 5.6071 BFGS: 184 11:33:58 -1163.178565 5.6027 BFGS: 185 11:33:59 -1164.176993 5.5919 BFGS: 186 11:33:59 -1165.229870 5.5698 BFGS: 187 11:33:59 -1166.348565 5.5381 BFGS: 188 11:33:59 -1167.546687 5.4940 BFGS: 189 11:33:59 -1168.843980 5.4355 BFGS: 190 11:33:59 -1170.245939 5.3607 BFGS: 191 11:33:59 -1171.779343 5.2667 BFGS: 192 11:33:59 -1173.485015 5.1494 BFGS: 193 11:33:59 -1175.423671 5.0036 BFGS: 194 11:34:00 -1177.689120 4.8223 BFGS: 195 11:34:00 -1180.431983 4.6068 BFGS: 196 11:34:00 -1183.902075 5.3505 BFGS: 197 11:34:00 -1188.517385 6.5301 BFGS: 198 11:34:00 -1194.925901 8.0569 BFGS: 199 11:34:00 -1203.273865 9.1988 BFGS: 200 11:34:00 -1211.304370 6.8705 BFGS: 201 11:34:00 -1214.246394 5.3425 BFGS: 202 11:34:00 -1215.435459 4.8035 BFGS: 203 11:34:00 -1216.620006 4.3180 BFGS: 204 11:34:01 -1217.737447 4.0148 BFGS: 205 11:34:01 -1218.808982 3.9992 BFGS: 206 11:34:01 -1219.830545 3.9736 BFGS: 207 11:34:01 -1220.802114 3.9411 BFGS: 208 11:34:01 -1221.722243 3.9045 BFGS: 209 11:34:01 -1222.589408 3.8641 BFGS: 210 11:34:01 -1223.402041 3.8215 BFGS: 211 11:34:01 -1224.161187 3.7773 BFGS: 212 11:34:02 -1224.867541 3.7323 BFGS: 213 11:34:02 -1225.522878 3.6872 BFGS: 214 11:34:02 -1226.129840 3.6420 BFGS: 215 11:34:02 -1226.691395 3.5975 BFGS: 216 11:34:02 -1227.212068 3.5546 BFGS: 217 11:34:02 -1227.696229 3.5131 BFGS: 218 11:34:03 -1228.148548 3.4905 BFGS: 219 11:34:03 -1228.573543 3.5533 BFGS: 220 11:34:03 -1228.975412 3.7467 BFGS: 221 11:34:03 -1229.357869 4.0615 BFGS: 222 11:34:03 -1229.724098 4.3554 BFGS: 223 11:34:03 -1230.076762 4.6298 BFGS: 224 11:34:04 -1230.418057 4.8859 BFGS: 225 11:34:04 -1230.749783 5.1251 BFGS: 226 11:34:04 -1231.073409 5.3488 BFGS: 227 11:34:04 -1231.390167 5.5581 BFGS: 228 11:34:04 -1231.700983 5.7546 BFGS: 229 11:34:04 -1232.006672 5.9391 BFGS: 230 11:34:05 -1232.307976 6.1124 BFGS: 231 11:34:05 -1232.605492 6.2766 BFGS: 232 11:34:05 -1232.898511 6.4294 BFGS: 233 11:34:05 -1233.189060 6.5743 BFGS: 234 11:34:05 -1233.477080 6.7112 BFGS: 235 11:34:05 -1233.762925 6.8406 BFGS: 236 11:34:05 -1234.046828 6.9629 BFGS: 237 11:34:06 -1234.329037 7.0786 BFGS: 238 11:34:06 -1234.609767 7.1883 BFGS: 239 11:34:06 -1234.889217 7.2923 BFGS: 240 11:34:06 -1235.167565 7.3909 BFGS: 241 11:34:06 -1235.444978 7.4846 BFGS: 242 11:34:06 -1235.721605 7.5736 BFGS: 243 11:34:07 -1235.997587 7.6582 BFGS: 244 11:34:07 -1236.273051 7.7387 BFGS: 245 11:34:07 -1236.548117 7.8152 BFGS: 246 11:34:07 -1236.823167 7.8881 BFGS: 247 11:34:07 -1237.096983 7.9576 BFGS: 248 11:34:07 -1237.371139 8.0237 BFGS: 249 11:34:08 -1237.644874 8.0873 BFGS: 250 11:34:08 -1237.918823 8.1481 BFGS: 251 11:34:08 -1238.193025 8.2061 BFGS: 252 11:34:08 -1238.467558 8.2615 BFGS: 253 11:34:08 -1238.742477 8.3144 BFGS: 254 11:34:08 -1239.017837 8.3649 BFGS: 255 11:34:08 -1239.293686 8.4131 BFGS: 256 11:34:09 -1239.570069 8.4592 BFGS: 257 11:34:09 -1239.847029 8.5033 BFGS: 258 11:34:09 -1240.124602 8.5454 BFGS: 259 11:34:09 -1240.402826 8.5856 BFGS: 260 11:34:09 -1240.681733 8.6241 BFGS: 261 11:34:10 -1240.961353 8.6610 BFGS: 262 11:34:10 -1241.241717 8.6962 BFGS: 263 11:34:10 -1241.522851 8.7299 BFGS: 264 11:34:10 -1241.804783 8.7622 BFGS: 265 11:34:11 -1242.087535 8.7930 BFGS: 266 11:34:11 -1242.371134 8.8225 BFGS: 267 11:34:11 -1242.655602 8.8508 BFGS: 268 11:34:12 -1242.940962 8.8778 BFGS: 269 11:34:12 -1243.227237 8.9037 BFGS: 270 11:34:12 -1243.514449 8.9284 BFGS: 271 11:34:12 -1243.802620 8.9521 BFGS: 272 11:34:12 -1244.091772 8.9747 BFGS: 273 11:34:12 -1244.381928 8.9963 BFGS: 274 11:34:12 -1244.673109 9.0170 BFGS: 275 11:34:12 -1244.965339 9.0367 BFGS: 276 11:34:13 -1245.258641 9.0555 BFGS: 277 11:34:13 -1245.553037 9.0734 BFGS: 278 11:34:13 -1245.848552 9.0904 BFGS: 279 11:34:13 -1246.145209 9.1067 BFGS: 280 11:34:13 -1246.443033 9.1221 BFGS: 281 11:34:13 -1246.742050 9.1367 BFGS: 282 11:34:13 -1247.042285 9.1506 BFGS: 283 11:34:13 -1247.343764 9.1637 BFGS: 284 11:34:13 -1247.646513 9.1761 BFGS: 285 11:34:14 -1247.950561 9.1878 BFGS: 286 11:34:14 -1248.255934 9.1988 BFGS: 287 11:34:14 -1248.562661 9.2091 BFGS: 288 11:34:15 -1248.870770 9.2187 BFGS: 289 11:34:15 -1249.180292 9.2276 BFGS: 290 11:34:15 -1249.491255 9.2359 BFGS: 291 11:34:16 -1249.803690 9.2435 BFGS: 292 11:34:16 -1250.117629 9.2505 BFGS: 293 11:34:16 -1250.433101 9.2569 BFGS: 294 11:34:17 -1250.750140 9.2627 BFGS: 295 11:34:17 -1251.068778 9.2678 BFGS: 296 11:34:17 -1251.389047 9.2723 BFGS: 297 11:34:18 -1251.710980 9.2762 BFGS: 298 11:34:18 -1252.034611 9.2796 BFGS: 299 11:34:18 -1252.359974 9.2823 BFGS: 300 11:34:19 -1252.687103 9.2844 BFGS: 301 11:34:19 -1253.016033 9.2859 BFGS: 302 11:34:19 -1253.346799 9.2869 BFGS: 303 11:34:20 -1253.679437 9.2873 BFGS: 304 11:34:20 -1254.014191 9.2871 BFGS: 305 11:34:20 -1254.349541 9.2867 BFGS: 306 11:34:20 -1254.686757 9.2861 BFGS: 307 11:34:21 -1255.026086 9.2849 BFGS: 308 11:34:21 -1255.367493 9.2830 BFGS: 309 11:34:21 -1255.711038 9.2805 BFGS: 310 11:34:22 -1256.056749 9.2774 BFGS: 311 11:34:22 -1256.404664 9.2737 BFGS: 312 11:34:22 -1256.754816 9.2694 BFGS: 313 11:34:23 -1257.107240 9.2645 BFGS: 314 11:34:23 -1257.461972 9.2590 BFGS: 315 11:34:23 -1257.819044 9.2529 BFGS: 316 11:34:24 -1258.178492 9.2463 BFGS: 317 11:34:24 -1258.540349 9.2390 BFGS: 318 11:34:24 -1258.904649 9.2312 BFGS: 319 11:34:25 -1259.271425 9.2229 BFGS: 320 11:34:25 -1259.640710 9.2140 BFGS: 321 11:34:25 -1260.012537 9.2045 BFGS: 322 11:34:25 -1260.386938 9.1945 BFGS: 323 11:34:26 -1260.763943 9.1840 BFGS: 324 11:34:26 -1261.143584 9.1729 BFGS: 325 11:34:26 -1261.525890 9.1613 BFGS: 326 11:34:27 -1261.910891 9.1492 BFGS: 327 11:34:27 -1262.298615 9.1365 BFGS: 328 11:34:27 -1262.689089 9.1234 BFGS: 329 11:34:28 -1263.082340 9.1097 BFGS: 330 11:34:28 -1263.478392 9.0956 BFGS: 331 11:34:28 -1263.877269 9.0810 BFGS: 332 11:34:28 -1264.278995 9.0659 BFGS: 333 11:34:29 -1264.683590 9.0504 BFGS: 334 11:34:29 -1265.091074 9.0344 BFGS: 335 11:34:29 -1265.501466 9.0180 BFGS: 336 11:34:30 -1265.914782 9.0012 BFGS: 337 11:34:30 -1266.331038 8.9839 BFGS: 338 11:34:30 -1266.750248 8.9663 BFGS: 339 11:34:31 -1267.172423 8.9483 BFGS: 340 11:34:31 -1267.597573 8.9299 BFGS: 341 11:34:31 -1268.025708 8.9112 BFGS: 342 11:34:32 -1268.456833 8.8922 BFGS: 343 11:34:32 -1268.890954 8.8728 BFGS: 344 11:34:32 -1269.328074 8.8532 BFGS: 345 11:34:33 -1269.768195 8.8333 BFGS: 346 11:34:33 -1270.211315 8.8131 BFGS: 347 11:34:34 -1270.657434 8.7928 BFGS: 348 11:34:34 -1271.106547 8.7722 BFGS: 349 11:34:34 -1271.558649 8.7514 BFGS: 350 11:34:35 -1272.013766 8.7305 BFGS: 351 11:34:35 -1272.471343 8.7096 BFGS: 352 11:34:35 -1272.931909 8.6887 BFGS: 353 11:34:35 -1273.395461 8.6676 BFGS: 354 11:34:36 -1273.861988 8.6465 BFGS: 355 11:34:36 -1274.331476 8.6253 BFGS: 356 11:34:36 -1274.803909 8.6041 BFGS: 357 11:34:36 -1275.279269 8.5829 BFGS: 358 11:34:36 -1275.757658 8.5618 BFGS: 359 11:34:37 -1276.237241 8.5420 BFGS: 360 11:34:37 -1276.719932 8.5219 BFGS: 361 11:34:37 -1277.205552 8.5018 BFGS: 362 11:34:37 -1277.694144 8.4817 BFGS: 363 11:34:38 -1278.185655 8.4615 BFGS: 364 11:34:38 -1278.680068 8.4415 BFGS: 365 11:34:38 -1279.177351 8.4216 BFGS: 366 11:34:38 -1279.677481 8.4020 BFGS: 367 11:34:39 -1280.180430 8.3825 BFGS: 368 11:34:39 -1280.686174 8.3632 BFGS: 369 11:34:39 -1281.194687 8.3443 BFGS: 370 11:34:39 -1281.705946 8.3256 BFGS: 371 11:34:39 -1282.219926 8.3073 BFGS: 372 11:34:40 -1282.736606 8.2893 BFGS: 373 11:34:40 -1283.255963 8.2717 BFGS: 374 11:34:40 -1283.777973 8.2546 BFGS: 375 11:34:40 -1284.302615 8.2378 BFGS: 376 11:34:41 -1284.829867 8.2215 BFGS: 377 11:34:41 -1285.359706 8.2057 BFGS: 378 11:34:41 -1285.892111 8.1904 BFGS: 379 11:34:41 -1286.427060 8.1756 BFGS: 380 11:34:41 -1286.964530 8.1613 BFGS: 381 11:34:42 -1287.504498 8.1476 BFGS: 382 11:34:42 -1288.046941 8.1345 BFGS: 383 11:34:42 -1288.591836 8.1220 BFGS: 384 11:34:43 -1289.139159 8.1101 BFGS: 385 11:34:43 -1289.688885 8.0989 BFGS: 386 11:34:43 -1290.240988 8.0883 BFGS: 387 11:34:44 -1290.795444 8.0785 BFGS: 388 11:34:44 -1291.352226 8.0693 BFGS: 389 11:34:44 -1291.911308 8.0610 BFGS: 390 11:34:44 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-2267.510201 44.3283 BFGS: 1712 11:40:52 -2271.253060 44.5817 BFGS: 1713 11:40:53 -2275.014813 44.8306 BFGS: 1714 11:40:53 -2278.808054 45.0803 BFGS: 1715 11:40:54 -2282.636298 45.3427 BFGS: 1716 11:40:54 -2286.494406 45.5995 BFGS: 1717 11:40:55 -2290.388994 45.8545 BFGS: 1718 11:40:55 -2294.319681 46.1046 BFGS: 1719 11:40:56 -2298.290911 46.3614 BFGS: 1720 11:40:56 -2302.295132 46.6135 BFGS: 1721 11:40:56 -2306.338452 46.8674 BFGS: 1722 11:40:57 -2310.419027 47.1429 BFGS: 1723 11:40:57 -2314.526541 47.3950 BFGS: 1724 11:40:57 -2318.675897 47.6467 BFGS: 1725 11:40:58 -2322.865551 47.8987 BFGS: 1726 11:40:58 -2327.092724 48.1636 BFGS: 1727 11:40:58 -2331.350530 48.4113 BFGS: 1728 11:40:58 -2335.649896 48.6607 BFGS: 1729 11:40:58 -2339.984077 48.9074 BFGS: 1730 11:40:59 -2344.354702 49.1525 BFGS: 1731 11:40:59 -2348.760816 49.3950 BFGS: 1732 11:41:00 -2353.202186 49.6348 BFGS: 1733 11:41:00 -2357.678525 49.8956 BFGS: 1734 11:41:01 -2362.163056 50.1145 BFGS: 1735 11:41:01 -2366.712137 50.3777 BFGS: 1736 11:41:02 -2371.258305 50.5973 BFGS: 1737 11:41:02 -2375.861425 50.8615 BFGS: 1738 11:41:03 -2380.453509 51.0551 BFGS: 1739 11:41:03 -2385.127879 51.2777 BFGS: 1740 11:41:04 -2389.802091 51.4641 BFGS: 1741 11:41:04 -2394.524169 51.6553 BFGS: 1742 11:41:04 -2399.260355 51.8305 BFGS: 1743 11:41:05 -2404.025059 51.9988 BFGS: 1744 11:41:05 -2408.806484 52.1531 BFGS: 1745 11:41:06 -2413.608170 52.2981 BFGS: 1746 11:41:06 -2418.417513 52.4220 BFGS: 1747 11:41:06 -2423.250546 52.5447 BFGS: 1748 11:41:07 -2428.078590 52.6417 BFGS: 1749 11:41:07 -2432.921143 52.7548 BFGS: 1750 11:41:08 -2437.728762 52.7863 BFGS: 1751 11:41:09 -2442.620349 52.8535 BFGS: 1752 11:41:09 -2447.392649 52.8279 BFGS: 1753 11:41:10 -2452.158152 52.7580 BFGS: 1754 11:41:10 -2456.922516 52.6878 BFGS: 1755 11:41:10 -2461.673662 52.5909 BFGS: 1756 11:41:11 -2466.374011 52.4203 BFGS: 1757 11:41:11 -2471.049491 52.2431 BFGS: 1758 11:41:12 -2475.663956 51.9933 BFGS: 1759 11:41:12 -2480.247824 51.7109 BFGS: 1760 11:41:13 -2484.767298 51.3800 BFGS: 1761 11:41:13 -2489.235569 51.0459 BFGS: 1762 11:41:14 -2493.618815 50.6179 BFGS: 1763 11:41:14 -2497.961975 50.1579 BFGS: 1764 11:41:15 -2502.212374 49.6411 BFGS: 1765 11:41:15 -2506.405972 49.0852 BFGS: 1766 11:41:16 -2510.495973 48.4694 BFGS: 1767 11:41:16 -2514.529402 47.8169 BFGS: 1768 11:41:17 -2518.438705 47.1248 BFGS: 1769 11:41:17 -2522.270475 46.3610 BFGS: 1770 11:41:18 -2525.998928 45.5661 BFGS: 1771 11:41:18 -2529.616238 44.6899 BFGS: 1772 11:41:19 -2533.149258 43.7801 BFGS: 1773 11:41:19 -2536.552875 42.8004 BFGS: 1774 11:41:20 -2539.867251 41.7739 BFGS: 1775 11:41:20 -2543.045352 40.6767 BFGS: 1776 11:41:21 -2546.129192 39.5662 BFGS: 1777 11:41:21 -2549.060752 38.3686 BFGS: 1778 11:41:22 -2551.909363 37.1313 BFGS: 1779 11:41:23 -2554.582295 35.8139 BFGS: 1780 11:41:23 -2557.190200 34.4965 BFGS: 1781 11:41:23 -2559.609513 33.0897 BFGS: 1782 11:41:24 -2561.970621 31.6699 BFGS: 1783 11:41:24 -2564.151257 30.1263 BFGS: 1784 11:41:25 -2566.292249 28.6046 BFGS: 1785 11:41:25 -2568.269307 26.9801 BFGS: 1786 11:41:25 -2570.222591 25.3935 BFGS: 1787 11:41:26 -2572.035258 23.7150 BFGS: 1788 11:41:26 -2573.837033 22.0975 BFGS: 1789 11:41:27 -2575.537981 20.4059 BFGS: 1790 11:41:27 -2577.200492 18.7033 BFGS: 1791 11:41:27 -2578.842125 17.0555 BFGS: 1792 11:41:28 -2580.369260 15.2505 BFGS: 1793 11:41:29 -2582.008390 13.7355 BFGS: 1794 11:41:29 -2583.401595 11.8005 BFGS: 1795 11:41:30 -2584.975755 10.8472 BFGS: 1796 11:41:30 -2586.350354 10.8310 BFGS: 1797 11:41:31 -2587.820702 11.0113 BFGS: 1798 11:41:31 -2589.190901 10.9806 BFGS: 1799 11:41:32 -2590.601879 11.0630 BFGS: 1800 11:41:32 -2591.952972 10.9880 BFGS: 1801 11:41:33 -2593.319265 10.9866 BFGS: 1802 11:41:33 -2594.636783 10.8388 BFGS: 1803 11:41:34 -2595.954258 10.7511 BFGS: 1804 11:41:34 -2597.213117 10.5126 BFGS: 1805 11:41:35 -2598.462349 10.3430 BFGS: 1806 11:41:35 -2599.644019 9.9797 BFGS: 1807 11:41:36 -2600.789870 10.4485 BFGS: 1808 11:41:36 -2601.845044 12.1802 BFGS: 1809 11:41:37 -2602.829651 13.9645 BFGS: 1810 11:41:38 -2603.572232 15.4311 BFGS: 1811 11:41:38 -2604.325132 17.3080 BFGS: 1812 11:41:39 -2604.716627 18.2991 BFGS: 1813 11:41:39 -2605.126612 20.3007 BFGS: 1814 11:41:40 -2605.258278 20.2274 BFGS: 1815 11:41:40 -2605.360484 20.4661 BFGS: 1816 11:41:40 -2605.473642 20.4713 BFGS: 1817 11:41:41 -2605.637192 20.0820 BFGS: 1818 11:41:41 -2605.794754 19.4427 BFGS: 1819 11:41:41 -2605.906858 18.5982 BFGS: 1820 11:41:42 -2606.147412 17.3754 BFGS: 1821 11:41:42 -2606.552337 15.1160 BFGS: 1822 11:41:43 -2607.209117 12.7030 BFGS: 1823 11:41:43 -2607.973609 10.1135 BFGS: 1824 11:41:43 -2608.780449 7.9310 BFGS: 1825 11:41:44 -2609.654890 5.6613 BFGS: 1826 11:41:44 -2610.499905 3.5318 BFGS: 1827 11:41:44 -2611.226527 1.5085 BFGS: 1828 11:41:45 -2611.585293 1.1509 BFGS: 1829 11:41:45 -2611.629493 1.0111 BFGS: 1830 11:41:45 -2611.692890 0.5690 BFGS: 1831 11:41:46 -2611.714040 0.6041 BFGS: 1832 11:41:46 -2611.728601 0.4584 BFGS: 1833 11:41:47 -2611.731946 0.1683 BFGS: 1834 11:41:47 -2611.732433 0.0191 BFGS: 1835 11:41:48 -2611.732459 0.0111 BFGS: 1836 11:41:49 -2611.732463 0.0061 BFGS: 1837 11:41:49 -2611.732464 0.0022 BFGS: 1838 11:41:50 -2611.732464 0.0003 BFGS: 1839 11:41:50 -2611.732464 0.0000 BFGS: 1840 11:41:51 -2611.732464 0.0000 BFGS: 1841 11:41:51 -2611.732464 0.0000 BFGS: 1842 11:41:51 -2611.732464 0.0000 BFGS: 1843 11:41:52 -2611.732464 0.0000 BFGS: 1844 11:41:52 -2611.732464 0.0000 BFGS: 1845 11:41:52 -2611.732464 0.0000 BFGS: 1846 11:41:53 -2611.732464 0.0000 Minimization converged after 1846 steps. Maximum force component: 1.1584885508652188e-08 eV/Angstrom Maximum stress component: 1.1781910894410592e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.17792269e-01 6.60021572e-30 0.00000000e+00] [1.00000000e+00 3.17792269e-01 1.00000000e+00] [6.82207731e-01 6.82207731e-01 1.00000000e+00] [9.84458936e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.51125603e-01 3.33333333e-01] [3.48874397e-01 1.55410638e-02 3.33333333e-01] [6.51125603e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.84458936e-01 6.66666667e-01] [1.55410638e-02 3.48874397e-01 6.66666667e-01] [6.82207731e-01 4.28094259e-29 0.00000000e+00] [1.00000000e+00 6.82207731e-01 1.00000000e+00] [3.17792269e-01 3.17792269e-01 1.00000000e+00] [3.48874397e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.55410638e-02 3.33333333e-01] [9.84458936e-01 6.51125603e-01 3.33333333e-01] [1.55410638e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 3.48874397e-01 6.66666667e-01] [6.51125603e-01 9.84458936e-01 6.66666667e-01] [4.44852512e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 4.44852512e-01 5.00000000e-01] [5.55147488e-01 5.55147488e-01 5.00000000e-01] [1.11519179e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 7.78185846e-01 8.33333333e-01] [2.21814154e-01 8.88480821e-01 8.33333333e-01] [7.78185846e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.11519179e-01 1.66666667e-01] [8.88480821e-01 2.21814154e-01 1.66666667e-01] [5.55147488e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 5.55147488e-01 5.00000000e-01] [4.44852512e-01 4.44852512e-01 5.00000000e-01] [2.21814154e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.88480821e-01 8.33333333e-01] [1.11519179e-01 7.78185846e-01 8.33333333e-01] [8.88480821e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 2.21814154e-01 1.66666667e-01] [7.78185846e-01 1.11519179e-01 1.66666667e-01] [7.04321197e-01 2.95678803e-01 7.08127138e-01] [7.04321197e-01 4.08642394e-01 7.08127138e-01] [5.91357606e-01 2.95678803e-01 7.08127138e-01] [2.95678803e-01 7.04321197e-01 2.91872862e-01] [4.08642394e-01 7.04321197e-01 2.91872862e-01] [2.95678803e-01 5.91357606e-01 2.91872862e-01] [3.70987864e-01 6.29012136e-01 4.14604717e-02] [3.70987864e-01 7.41975728e-01 4.14604717e-02] [2.58024272e-01 6.29012136e-01 4.14604717e-02] [9.62345469e-01 3.76545305e-02 6.25206195e-01] [7.53090611e-02 3.76545305e-02 6.25206195e-01] [9.62345469e-01 9.24690939e-01 6.25206195e-01] [3.76545305e-02 9.62345469e-01 3.74793805e-01] [3.76545305e-02 7.53090611e-02 3.74793805e-01] [9.24690939e-01 9.62345469e-01 3.74793805e-01] [6.29012136e-01 3.70987864e-01 9.58539528e-01] [7.41975728e-01 3.70987864e-01 9.58539528e-01] [6.29012136e-01 2.58024272e-01 9.58539528e-01] [9.60832653e-01 3.91673472e-02 1.23081770e-01] [9.60832653e-01 9.21665306e-01 1.23081770e-01] [7.83346943e-02 3.91673472e-02 1.23081770e-01] [3.91673472e-02 9.60832653e-01 8.76918230e-01] [9.21665306e-01 9.60832653e-01 8.76918230e-01] [3.91673472e-02 7.83346943e-02 8.76918230e-01] [6.27499320e-01 3.72500680e-01 4.56415104e-01] [6.27499320e-01 2.54998639e-01 4.56415104e-01] [7.45001361e-01 3.72500680e-01 4.56415104e-01] [7.05834014e-01 2.94165986e-01 2.10251563e-01] [5.88331972e-01 2.94165986e-01 2.10251563e-01] [7.05834014e-01 4.11668028e-01 2.10251563e-01] [2.94165986e-01 7.05834014e-01 7.89748437e-01] [2.94165986e-01 5.88331972e-01 7.89748437e-01] [4.11668028e-01 7.05834014e-01 7.89748437e-01] [3.72500680e-01 6.27499320e-01 5.43584896e-01] [2.54998639e-01 6.27499320e-01 5.43584896e-01] [3.72500680e-01 7.45001361e-01 5.43584896e-01] [6.82196547e-01 5.36280676e-01 5.84183084e-01] [4.63719324e-01 1.45915871e-01 5.84183084e-01] [8.54084129e-01 3.17803453e-01 5.84183084e-01] [5.36280676e-01 6.82196547e-01 4.15816916e-01] [1.45915871e-01 4.63719324e-01 4.15816916e-01] [3.17803453e-01 8.54084129e-01 4.15816916e-01] [3.48863214e-01 8.69614009e-01 9.17516417e-01] [1.30385991e-01 4.79249204e-01 9.17516417e-01] [5.20750796e-01 6.51136786e-01 9.17516417e-01] [2.02947342e-01 1.55298802e-02 7.49150249e-01] [8.12582538e-01 7.97052658e-01 7.49150249e-01] [9.84470120e-01 1.87417462e-01 7.49150249e-01] [1.55298802e-02 2.02947342e-01 2.50849751e-01] [7.97052658e-01 8.12582538e-01 2.50849751e-01] [1.87417462e-01 9.84470120e-01 2.50849751e-01] [8.69614009e-01 3.48863214e-01 8.24835827e-02] [4.79249204e-01 1.30385991e-01 8.24835827e-02] [6.51136786e-01 5.20750796e-01 8.24835827e-02] [3.17803453e-01 4.63719324e-01 4.15816916e-01] [5.36280676e-01 8.54084129e-01 4.15816916e-01] [1.45915871e-01 6.82196547e-01 4.15816916e-01] [4.63719324e-01 3.17803453e-01 5.84183084e-01] [8.54084129e-01 5.36280676e-01 5.84183084e-01] [6.82196547e-01 1.45915871e-01 5.84183084e-01] [9.84470120e-01 7.97052658e-01 7.49150249e-01] [2.02947342e-01 1.87417462e-01 7.49150249e-01] [8.12582538e-01 1.55298802e-02 7.49150249e-01] [1.30385991e-01 6.51136786e-01 9.17516417e-01] [5.20750796e-01 8.69614009e-01 9.17516417e-01] [3.48863214e-01 4.79249204e-01 9.17516417e-01] [6.51136786e-01 1.30385991e-01 8.24835827e-02] [8.69614009e-01 5.20750796e-01 8.24835827e-02] [4.79249204e-01 3.48863214e-01 8.24835827e-02] [7.97052658e-01 9.84470120e-01 2.50849751e-01] [1.87417462e-01 2.02947342e-01 2.50849751e-01] [1.55298802e-02 8.12582538e-01 2.50849751e-01]] cellpar = Cell([[11.605808261576529, 3.7059560102024653e-16, -2.8988743204437394e-16], [-5.802904130788263, 10.050924785976417, -1.0134144170890292e-16], [-5.42549948069902e-16, 8.83205793029182e-16, 4.043661859768729]]) forces = [[ 3.91968414e-10 1.27982115e-26 -9.54098438e-27] [-1.95984207e-10 3.39454604e-10 -3.46801939e-27] [-1.95984207e-10 -3.39454604e-10 1.30033329e-26] [ 3.91968414e-10 1.25162993e-26 -9.65440257e-27] [-1.95984207e-10 3.39454604e-10 -3.42548757e-27] [-1.95984207e-10 -3.39454604e-10 1.32868784e-26] [ 3.91968414e-10 1.27700203e-26 -9.59769348e-27] [-1.95984207e-10 3.39454604e-10 -3.42265211e-27] [-1.95984207e-10 -3.39454604e-10 1.29409529e-26] [-3.91968414e-10 -1.27418291e-26 9.81318805e-27] [ 1.95984207e-10 -3.39454604e-10 3.39996847e-27] [ 1.95984207e-10 3.39454604e-10 -1.31309283e-26] [-3.91968414e-10 -1.23471520e-26 9.72245349e-27] [ 1.95984207e-10 -3.39454604e-10 3.42265211e-27] [ 1.95984207e-10 3.39454604e-10 -1.30515356e-26] [-3.91968414e-10 -1.27982115e-26 9.79050441e-27] [ 1.95984207e-10 -3.39454604e-10 3.41343688e-27] [ 1.95984207e-10 3.39454604e-10 -1.29409529e-26] [-2.43942743e-09 -7.81211018e-26 6.05912494e-26] [ 1.21971371e-09 -2.11260612e-09 2.11195111e-26] [ 1.21971371e-09 2.11260612e-09 -8.23685861e-26] [-2.43942743e-09 -7.78955720e-26 6.10902895e-26] [ 1.21971371e-09 -2.11260612e-09 2.10741438e-26] [ 1.21971371e-09 2.11260612e-09 -8.21190660e-26] [-2.43942743e-09 -7.80083369e-26 6.04778312e-26] [ 1.21971371e-09 -2.11260612e-09 2.11195111e-26] [ 1.21971371e-09 2.11260612e-09 -8.20283315e-26] [ 2.43942743e-09 7.74445125e-26 -6.09315040e-26] [-1.21971371e-09 2.11260612e-09 -2.12556130e-26] [-1.21971371e-09 -2.11260612e-09 8.25160297e-26] [ 2.43942743e-09 7.67679231e-26 -6.07670476e-26] [-1.21971371e-09 2.11260612e-09 -2.11195111e-26] [-1.21971371e-09 -2.11260612e-09 8.25613970e-26] [ 2.43942743e-09 7.74445125e-26 -6.08407694e-26] [-1.21971371e-09 2.11260612e-09 -2.13009802e-26] [-1.21971371e-09 -2.11260612e-09 8.23912697e-26] [-2.25727525e-09 1.30323847e-09 -1.15848855e-08] [ 7.19952509e-25 -2.60647695e-09 -1.15848855e-08] [ 2.25727525e-09 1.30323847e-09 -1.15848855e-08] [ 2.25727525e-09 -1.30323847e-09 1.15848855e-08] [-2.25727525e-09 -1.30323847e-09 1.15848855e-08] [-7.19952509e-25 2.60647695e-09 1.15848855e-08] [-2.25727525e-09 1.30323847e-09 -1.15848855e-08] [ 4.19949397e-25 -2.60647695e-09 -1.15848855e-08] [ 2.25727525e-09 1.30323847e-09 -1.15848855e-08] [ 2.25727525e-09 -1.30323847e-09 1.15848855e-08] [-2.25727525e-09 -1.30323847e-09 1.15848855e-08] [-5.13157356e-25 2.60647695e-09 1.15848855e-08] [-2.25727525e-09 1.30323847e-09 -1.15848855e-08] [ 1.73354904e-24 -2.60647695e-09 -1.15848855e-08] [ 2.25727525e-09 1.30323847e-09 -1.15848855e-08] [ 2.25727525e-09 -1.30323847e-09 1.15848855e-08] [-2.25727525e-09 -1.30323847e-09 1.15848855e-08] [-1.64034108e-24 2.60647695e-09 1.15848855e-08] [ 4.92966698e-09 -2.84614456e-09 4.04951808e-09] [-5.63126294e-25 5.69228911e-09 4.04951808e-09] [-4.92966698e-09 -2.84614456e-09 4.04951808e-09] [-4.92966698e-09 2.84614456e-09 -4.04951808e-09] [ 4.92966698e-09 2.84614456e-09 -4.04951808e-09] [-1.65048268e-24 -5.69228911e-09 -4.04951808e-09] [ 4.92966698e-09 -2.84614456e-09 4.04951808e-09] [ 6.36886154e-25 5.69228911e-09 4.04951808e-09] [-4.92966698e-09 -2.84614456e-09 4.04951808e-09] [-4.92966698e-09 2.84614456e-09 -4.04951808e-09] [ 4.92966698e-09 2.84614456e-09 -4.04951808e-09] [ 1.49535988e-25 -5.69228911e-09 -4.04951808e-09] [ 4.92966698e-09 -2.84614456e-09 4.04951808e-09] [ 1.05047646e-24 5.69228911e-09 4.04951808e-09] [-4.92966698e-09 -2.84614456e-09 4.04951808e-09] [-4.92966698e-09 2.84614456e-09 -4.04951808e-09] [ 4.92966698e-09 2.84614456e-09 -4.04951808e-09] [-4.50470236e-25 -5.69228911e-09 -4.04951808e-09] [ 1.65424183e-09 -2.98598852e-09 1.40553803e-10] [ 1.75882100e-09 2.92560971e-09 1.40553803e-10] [-3.41306283e-09 6.03788092e-11 1.40553803e-10] [-3.41306283e-09 -6.03788092e-11 -1.40553803e-10] [ 1.65424183e-09 2.98598852e-09 -1.40553803e-10] [ 1.75882100e-09 -2.92560971e-09 -1.40553803e-10] [ 1.65424183e-09 -2.98598852e-09 1.40553803e-10] [ 1.75882100e-09 2.92560971e-09 1.40553803e-10] [-3.41306283e-09 6.03788092e-11 1.40553803e-10] [-3.41306283e-09 -6.03788092e-11 -1.40553803e-10] [ 1.65424183e-09 2.98598852e-09 -1.40553803e-10] [ 1.75882100e-09 -2.92560971e-09 -1.40553803e-10] [ 1.65424183e-09 -2.98598852e-09 1.40553803e-10] [ 1.75882100e-09 2.92560971e-09 1.40553803e-10] [-3.41306283e-09 6.03788092e-11 1.40553803e-10] [-3.41306283e-09 -6.03788092e-11 -1.40553803e-10] [ 1.65424183e-09 2.98598852e-09 -1.40553803e-10] [ 1.75882100e-09 -2.92560971e-09 -1.40553803e-10] [-1.65424183e-09 2.98598852e-09 -1.40553803e-10] [-1.75882100e-09 -2.92560971e-09 -1.40553803e-10] [ 3.41306283e-09 -6.03788092e-11 -1.40553803e-10] [ 3.41306283e-09 6.03788092e-11 1.40553803e-10] [-1.65424183e-09 -2.98598852e-09 1.40553803e-10] [-1.75882100e-09 2.92560971e-09 1.40553803e-10] [-1.65424183e-09 2.98598852e-09 -1.40553803e-10] [-1.75882100e-09 -2.92560971e-09 -1.40553803e-10] [ 3.41306283e-09 -6.03788092e-11 -1.40553803e-10] [ 3.41306283e-09 6.03788092e-11 1.40553803e-10] [-1.65424183e-09 -2.98598852e-09 1.40553803e-10] [-1.75882100e-09 2.92560971e-09 1.40553803e-10] [-1.65424183e-09 2.98598852e-09 -1.40553803e-10] [-1.75882100e-09 -2.92560971e-09 -1.40553803e-10] [ 3.41306283e-09 -6.03788092e-11 -1.40553803e-10] [ 3.41306283e-09 6.03788092e-11 1.40553803e-10] [-1.65424183e-09 -2.98598852e-09 1.40553803e-10] [-1.75882100e-09 2.92560971e-09 1.40553803e-10]] stress = [ 1.17819109e-10 1.17819109e-10 -5.90275491e-11 -2.37744786e-26 1.55134134e-26 -1.14193874e-26] energy per atom = -24.182708003038922 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0