element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_g3i6j_4j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.8405', '0.72639261', '0.41057828', '78.437', '0.37265757', '0.5328172', '0.23191263', '0.34443548', '0.45729557', '0.7751963', '0.85427212', '0.43712543', '0.85701395', '0.33642078', '0.57549791', '0.81489625', '0.23453146', '0.32022452', '0.82043186', '0.5795566', '0.70982395', '0.86790756', '0.080947295', '0.30775191', '0.86123763', '0.25043833', '0.3202905', '0.31728785', '0.82179489', '0.51139157', '0.88646785', '0.2002996', '0.3520987', '0.88485661', '0.40507633', '0.7492024', '0.88674477', '0.87640084', '0.66119978', '0.79683108', '0.22773678'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.37265757 0. ] [0.4671828 0. 0.76808737] [0.65556452 0. 0.54270443] [0.2248037 0. 0.14572788] [0.56287457 0.85701395 0.66357922] [0.42450209 0.81489625 0.76546854] [0.67977548 0.82043186 0.4204434 ] [0.29017605 0.86790756 0.91905271] [0.69224809 0.86123763 0.74956167] [0.6797095 0.31728785 0.17820511] [0.48860843 0.88646785 0.7997004 ] [0.6479013 0.88485661 0.59492367] [0.2507976 0.88674477 0.12359916] [0.33880022 0.79683108 0.77226322]] spacegroup = 12 cell = [[18.8405, 0, 0], [0, 13.6856, 0], [1.550544596244, 0, 7.5785072214163]] ========================================= Step Time Energy fmax BFGS: 0 18:57:56 -410.100407 22.406226 BFGS: 1 18:57:56 -458.266208 20.881040 BFGS: 2 18:57:56 -500.328200 17.837119 BFGS: 3 18:57:56 -526.214666 15.977829 BFGS: 4 18:57:56 -551.093530 13.269751 BFGS: 5 18:57:56 -574.194697 12.624836 BFGS: 6 18:57:56 -590.135824 11.430942 BFGS: 7 18:57:56 -602.697113 8.685900 BFGS: 8 18:57:57 -613.651924 8.584074 BFGS: 9 18:57:58 -622.112205 6.580078 BFGS: 10 18:57:58 -628.672782 4.818602 BFGS: 11 18:57:58 -634.299902 3.818005 BFGS: 12 18:57:59 -638.198096 2.737882 BFGS: 13 18:57:59 -641.013659 3.249335 BFGS: 14 18:58:00 -643.063411 3.978630 BFGS: 15 18:58:00 -644.832293 4.472041 BFGS: 16 18:58:00 -646.629298 4.820672 BFGS: 17 18:58:01 -648.488240 5.038260 BFGS: 18 18:58:01 -650.389820 5.155772 BFGS: 19 18:58:02 -652.320420 5.347540 BFGS: 20 18:58:02 -654.295534 5.535980 BFGS: 21 18:58:03 -656.330208 6.072810 BFGS: 22 18:58:03 -658.423096 7.292547 BFGS: 23 18:58:04 -660.566546 8.502060 BFGS: 24 18:58:04 -662.751074 9.718363 BFGS: 25 18:58:05 -664.967653 10.948011 BFGS: 26 18:58:06 -667.211494 12.199891 BFGS: 27 18:58:06 -669.475694 13.484822 BFGS: 28 18:58:06 -671.759442 14.825485 BFGS: 29 18:58:07 -674.061718 16.259173 BFGS: 30 18:58:08 -676.384748 17.812108 BFGS: 31 18:58:08 -678.728393 19.523772 BFGS: 32 18:58:09 -681.089496 21.407211 BFGS: 33 18:58:10 -683.463519 23.447557 BFGS: 34 18:58:11 -685.846935 25.580016 BFGS: 35 18:58:11 -688.238672 27.671309 BFGS: 36 18:58:12 -690.626000 29.615607 BFGS: 37 18:58:12 -693.033236 31.097780 BFGS: 38 18:58:13 -695.452398 32.457208 BFGS: 39 18:58:14 -697.936245 33.084979 BFGS: 40 18:58:15 -700.423130 34.240962 BFGS: 41 18:58:15 -702.976214 34.786826 BFGS: 42 18:58:16 -705.544290 35.524056 BFGS: 43 18:58:17 -708.103052 36.407602 BFGS: 44 18:58:18 -710.658781 37.523207 BFGS: 45 18:58:19 -713.207685 38.905373 BFGS: 46 18:58:20 -715.744567 40.702602 BFGS: 47 18:58:21 -718.230192 43.110587 BFGS: 48 18:58:22 -720.712803 46.227719 BFGS: 49 18:58:22 -723.943862 47.446432 BFGS: 50 18:58:23 -727.242681 49.002190 BFGS: 51 18:58:24 -730.596785 50.317525 BFGS: 52 18:58:25 -734.010164 51.672839 BFGS: 53 18:58:25 -737.412174 53.089881 BFGS: 54 18:58:26 -740.640152 54.565936 BFGS: 55 18:58:27 -743.936582 56.145311 BFGS: 56 18:58:28 -747.249781 57.617532 BFGS: 57 18:58:29 -750.607022 59.146490 BFGS: 58 18:58:30 -753.956220 60.747557 BFGS: 59 18:58:31 -757.308070 62.402000 BFGS: 60 18:58:32 -760.767218 63.964109 BFGS: 61 18:58:32 -764.417193 65.604946 BFGS: 62 18:58:33 -768.744209 66.136414 BFGS: 63 18:58:34 -773.069950 66.094620 BFGS: 64 18:58:35 -778.639752 65.186376 BFGS: 65 18:58:36 -784.741692 63.351288 BFGS: 66 18:58:37 -790.890406 61.822996 BFGS: 67 18:58:39 -797.020763 60.500917 BFGS: 68 18:58:40 -803.046766 59.373010 BFGS: 69 18:58:41 -808.927593 58.506011 BFGS: 70 18:58:41 -814.672661 57.749166 BFGS: 71 18:58:43 -820.262850 57.117093 BFGS: 72 18:58:44 -825.685942 56.555507 BFGS: 73 18:58:44 -830.917197 56.228998 BFGS: 74 18:58:45 -836.043802 56.031649 BFGS: 75 18:58:46 -841.101318 56.008230 BFGS: 76 18:58:46 -846.133877 56.093682 BFGS: 77 18:58:47 -851.132785 56.306678 BFGS: 78 18:58:48 -856.111221 56.571576 BFGS: 79 18:58:49 -861.148943 56.752558 BFGS: 80 18:58:49 -866.357135 56.440021 BFGS: 81 18:58:50 -871.107382 56.742428 BFGS: 82 18:58:51 -876.105098 56.905157 BFGS: 83 18:58:52 -881.076102 56.756051 BFGS: 84 18:58:52 -886.057988 56.882676 BFGS: 85 18:58:53 -891.165487 56.597154 BFGS: 86 18:58:54 -896.512585 56.330384 BFGS: 87 18:58:54 -902.178860 55.684327 BFGS: 88 18:58:55 -907.700533 55.265192 BFGS: 89 18:58:56 -913.235859 54.784089 BFGS: 90 18:58:56 -918.718615 54.058047 BFGS: 91 18:58:58 -924.053605 53.500540 BFGS: 92 18:58:59 -929.670180 52.261849 BFGS: 93 18:58:59 -934.958048 51.400577 BFGS: 94 18:59:00 -940.260380 50.143135 BFGS: 95 18:59:01 -945.327274 49.810309 BFGS: 96 18:59:02 -950.111838 49.002540 BFGS: 97 18:59:03 -955.306640 47.944068 BFGS: 98 18:59:04 -960.706569 50.815229 BFGS: 99 18:59:04 -966.216864 54.157797 BFGS: 100 18:59:05 -971.854452 57.861663 BFGS: 101 18:59:06 -977.584155 61.347779 BFGS: 102 18:59:06 -983.353099 64.711473 BFGS: 103 18:59:07 -989.130567 68.154944 BFGS: 104 18:59:08 -994.897321 71.512571 BFGS: 105 18:59:10 -1000.659214 74.918589 BFGS: 106 18:59:10 -1006.424763 78.049097 BFGS: 107 18:59:10 -1012.216891 81.372477 BFGS: 108 18:59:11 -1018.042468 83.850143 BFGS: 109 18:59:13 -1023.915716 87.277908 BFGS: 110 18:59:14 -1029.821748 88.682956 BFGS: 111 18:59:15 -1035.793930 91.505738 BFGS: 112 18:59:15 -1041.839384 92.141042 BFGS: 113 18:59:16 -1048.031642 92.337976 BFGS: 114 18:59:17 -1054.222255 91.944333 BFGS: 115 18:59:18 -1060.544488 88.908820 BFGS: 116 18:59:19 -1067.008343 83.737021 BFGS: 117 18:59:21 -1073.324948 82.119223 BFGS: 118 18:59:22 -1079.702637 74.094674 BFGS: 119 18:59:23 -1085.463771 69.948918 BFGS: 120 18:59:24 -1090.970999 65.138733 BFGS: 121 18:59:25 -1096.160169 60.332356 BFGS: 122 18:59:25 -1101.121720 56.321130 BFGS: 123 18:59:26 -1105.926570 52.777545 BFGS: 124 18:59:26 -1110.608411 51.018485 BFGS: 125 18:59:27 -1115.209738 49.039881 BFGS: 126 18:59:30 -1119.759600 47.238593 BFGS: 127 18:59:32 -1124.251978 45.397065 BFGS: 128 18:59:34 -1128.729011 43.623607 BFGS: 129 18:59:36 -1133.162936 41.904989 BFGS: 130 18:59:38 -1137.608236 40.249902 BFGS: 131 18:59:38 -1142.025892 38.673427 BFGS: 132 18:59:40 -1146.477154 37.157646 BFGS: 133 18:59:41 -1150.909469 35.722432 BFGS: 134 18:59:41 -1155.377064 34.335056 BFGS: 135 18:59:42 -1159.826751 33.025104 BFGS: 136 18:59:43 -1164.295575 31.760501 BFGS: 137 18:59:44 -1168.738132 30.580110 BFGS: 138 18:59:44 -1173.181972 29.457191 BFGS: 139 18:59:45 -1177.585558 28.427413 BFGS: 140 18:59:46 -1181.969560 28.262451 BFGS: 141 18:59:47 -1186.298661 28.494230 BFGS: 142 18:59:48 -1190.576085 28.708289 BFGS: 143 18:59:49 -1194.785733 28.973548 BFGS: 144 18:59:51 -1198.901521 29.107941 BFGS: 145 18:59:52 -1202.930512 29.163675 BFGS: 146 18:59:53 -1206.818798 28.958367 BFGS: 147 18:59:55 -1210.607194 28.562567 BFGS: 148 18:59:55 -1214.238467 27.835304 BFGS: 149 18:59:56 -1217.772590 26.958608 BFGS: 150 18:59:56 -1221.163539 25.833504 BFGS: 151 18:59:57 -1224.458292 24.684251 BFGS: 152 18:59:57 -1227.652078 23.460068 BFGS: 153 18:59:58 -1230.744126 22.599405 BFGS: 154 18:59:59 -1233.778893 21.982049 BFGS: 155 18:59:59 -1236.720346 21.391967 BFGS: 156 19:00:00 -1239.629811 20.784045 BFGS: 157 19:00:00 -1242.467088 20.215730 BFGS: 158 19:00:01 -1245.291640 19.642712 BFGS: 159 19:00:02 -1248.071768 19.108187 BFGS: 160 19:00:03 -1250.855306 18.570545 BFGS: 161 19:00:03 -1253.620214 18.068266 BFGS: 162 19:00:04 -1256.400902 17.635569 BFGS: 163 19:00:05 -1259.181428 17.297964 BFGS: 164 19:00:06 -1261.984749 16.975163 BFGS: 165 19:00:07 -1264.799264 16.662035 BFGS: 166 19:00:08 -1267.633489 16.365000 BFGS: 167 19:00:08 -1270.476984 16.075018 BFGS: 168 19:00:09 -1273.321466 15.793369 BFGS: 169 19:00:09 -1276.167618 15.516556 BFGS: 170 19:00:10 -1279.011616 15.246883 BFGS: 171 19:00:10 -1281.853542 14.984285 BFGS: 172 19:00:11 -1284.688332 14.726289 BFGS: 173 19:00:12 -1287.516337 14.475791 BFGS: 174 19:00:13 -1290.329694 14.231292 BFGS: 175 19:00:13 -1293.128253 13.994250 BFGS: 176 19:00:14 -1295.907720 13.760516 BFGS: 177 19:00:15 -1298.668897 13.533573 BFGS: 178 19:00:15 -1301.410905 13.308389 BFGS: 179 19:00:16 -1304.137644 13.088748 BFGS: 180 19:00:17 -1306.851965 12.869620 BFGS: 181 19:00:17 -1309.559354 13.112214 BFGS: 182 19:00:19 -1312.261989 14.012982 BFGS: 183 19:00:20 -1314.964201 14.970828 BFGS: 184 19:00:21 -1317.664527 15.983925 BFGS: 185 19:00:22 -1320.364949 17.045469 BFGS: 186 19:00:23 -1323.060804 18.152423 BFGS: 187 19:00:24 -1325.751749 19.292972 BFGS: 188 19:00:24 -1328.431604 20.483791 BFGS: 189 19:00:25 -1331.096985 21.688413 BFGS: 190 19:00:26 -1333.736911 22.942519 BFGS: 191 19:00:27 -1336.345967 24.145596 BFGS: 192 19:00:28 -1338.909994 25.394059 BFGS: 193 19:00:29 -1341.425162 26.467011 BFGS: 194 19:00:30 -1343.878982 27.561899 BFGS: 195 19:00:30 -1346.276636 28.299160 BFGS: 196 19:00:31 -1348.607561 29.123398 BFGS: 197 19:00:33 -1350.887080 29.358399 BFGS: 198 19:00:34 -1353.100924 29.955608 BFGS: 199 19:00:36 -1355.268964 29.669519 BFGS: 200 19:00:37 -1357.376861 30.140964 BFGS: 201 19:00:38 -1359.445271 29.527115 BFGS: 202 19:00:39 -1361.464618 29.756688 BFGS: 203 19:00:40 -1363.447642 29.132380 BFGS: 204 19:00:42 -1365.396629 29.053180 BFGS: 205 19:00:43 -1367.306632 28.531196 BFGS: 206 19:00:44 -1369.192925 28.242983 BFGS: 207 19:00:45 -1371.035347 27.819722 BFGS: 208 19:00:46 -1372.857507 27.429095 BFGS: 209 19:00:46 -1374.634731 27.080683 BFGS: 210 19:00:48 -1376.386255 26.680466 BFGS: 211 19:00:49 -1378.097141 26.356175 BFGS: 212 19:00:50 -1379.775619 26.007897 BFGS: 213 19:00:51 -1381.415242 25.714683 BFGS: 214 19:00:52 -1383.019635 25.406457 BFGS: 215 19:00:53 -1384.589285 25.130309 BFGS: 216 19:00:55 -1386.127063 24.842743 BFGS: 217 19:00:56 -1387.634160 24.578034 BFGS: 218 19:00:58 -1389.113577 24.304914 BFGS: 219 19:00:58 -1390.566929 24.029494 BFGS: 220 19:01:00 -1391.995911 23.744116 BFGS: 221 19:01:02 -1393.402035 23.449816 BFGS: 222 19:01:02 -1394.786227 23.140529 BFGS: 223 19:01:03 -1396.149095 22.819331 BFGS: 224 19:01:05 -1397.489551 22.481679 BFGS: 225 19:01:06 -1398.807212 22.132111 BFGS: 226 19:01:08 -1400.101451 21.772340 BFGS: 227 19:01:09 -1401.372968 21.409340 BFGS: 228 19:01:10 -1402.622244 21.035281 BFGS: 229 19:01:11 -1403.849655 20.676082 BFGS: 230 19:01:12 -1405.053889 20.298678 BFGS: 231 19:01:13 -1406.237828 19.951777 BFGS: 232 19:01:14 -1407.401720 19.597277 BFGS: 233 19:01:15 -1408.548457 19.278058 BFGS: 234 19:01:16 -1409.678010 18.956915 BFGS: 235 19:01:17 -1410.793934 18.668428 BFGS: 236 19:01:18 -1411.894479 18.380859 BFGS: 237 19:01:20 -1412.984292 18.124355 BFGS: 238 19:01:21 -1414.062700 17.867086 BFGS: 239 19:01:23 -1415.133239 17.639853 BFGS: 240 19:01:23 -1416.194387 17.404848 BFGS: 241 19:01:24 -1417.250341 17.198142 BFGS: 242 19:01:26 -1418.297706 16.973608 BFGS: 243 19:01:28 -1419.341555 16.770977 BFGS: 244 19:01:29 -1420.355448 16.537182 BFGS: 245 19:01:29 -1421.329041 16.334197 BFGS: 246 19:01:31 -1422.247835 16.077807 BFGS: 247 19:01:32 -1423.123340 15.874920 BFGS: 248 19:01:33 -1423.997815 15.633472 BFGS: 249 19:01:34 -1424.858946 15.478913 BFGS: 250 19:01:35 -1425.714242 15.275388 BFGS: 251 19:01:36 -1426.566781 15.146667 BFGS: 252 19:01:37 -1427.413138 14.983577 BFGS: 253 19:01:38 -1428.259731 14.865758 BFGS: 254 19:01:38 -1429.101641 14.731511 BFGS: 255 19:01:39 -1429.945030 14.623576 BFGS: 256 19:01:41 -1430.787966 14.512324 BFGS: 257 19:01:42 -1431.633884 14.415487 BFGS: 258 19:01:42 -1432.480610 14.487843 BFGS: 259 19:01:43 -1433.334168 14.578590 BFGS: 260 19:01:44 -1434.193773 14.660919 BFGS: 261 19:01:44 -1435.067808 14.758455 BFGS: 262 19:01:45 -1435.962212 14.851307 BFGS: 263 19:01:45 -1436.880701 14.963127 BFGS: 264 19:01:46 -1437.831505 15.079595 BFGS: 265 19:01:46 -1438.820073 15.223380 BFGS: 266 19:01:48 -1439.842808 15.380108 BFGS: 267 19:01:49 -1440.888075 15.565947 BFGS: 268 19:01:50 -1441.929465 15.747153 BFGS: 269 19:01:51 -1442.954322 15.934032 BFGS: 270 19:01:51 -1443.942927 16.095025 BFGS: 271 19:01:52 -1444.888427 16.238315 BFGS: 272 19:01:53 -1445.779501 16.346913 BFGS: 273 19:01:53 -1446.627176 16.432172 BFGS: 274 19:01:53 -1447.451751 16.496899 BFGS: 275 19:01:54 -1448.271766 16.556184 BFGS: 276 19:01:55 -1449.084545 16.611113 BFGS: 277 19:01:56 -1449.892264 16.668257 BFGS: 278 19:01:56 -1450.688941 16.727763 BFGS: 279 19:01:58 -1451.478336 16.788421 BFGS: 280 19:01:59 -1452.254976 16.853434 BFGS: 281 19:02:00 -1453.024892 16.916950 BFGS: 282 19:02:01 -1453.780357 16.986312 BFGS: 283 19:02:01 -1454.529997 17.052053 BFGS: 284 19:02:02 -1455.266509 17.124828 BFGS: 285 19:02:02 -1455.998242 17.192618 BFGS: 286 19:02:02 -1456.717565 17.267079 BFGS: 287 19:02:02 -1457.433042 17.335671 BFGS: 288 19:02:03 -1458.139445 17.411477 BFGS: 289 19:02:04 -1458.842638 17.481710 BFGS: 290 19:02:05 -1459.537416 17.556888 BFGS: 291 19:02:06 -1460.229895 17.628030 BFGS: 292 19:02:09 -1460.916157 17.702293 BFGS: 293 19:02:10 -1461.601014 17.772590 BFGS: 294 19:02:11 -1462.281670 17.846486 BFGS: 295 19:02:12 -1462.961866 17.915877 BFGS: 296 19:02:13 -1463.637778 17.989483 BFGS: 297 19:02:14 -1464.313614 18.057669 BFGS: 298 19:02:14 -1464.986412 18.127956 BFGS: 299 19:02:16 -1465.659881 18.194422 BFGS: 300 19:02:17 -1466.331169 18.262301 BFGS: 301 19:02:18 -1467.003786 18.327418 BFGS: 302 19:02:19 -1467.675704 18.394204 BFGS: 303 19:02:21 -1468.349588 18.458594 BFGS: 304 19:02:21 -1469.023648 18.523839 BFGS: 305 19:02:22 -1469.701069 18.589101 BFGS: 306 19:02:24 -1470.381052 18.657727 BFGS: 307 19:02:25 -1471.066760 18.727720 BFGS: 308 19:02:25 -1471.760326 18.804056 BFGS: 309 19:02:26 -1472.466035 18.889265 BFGS: 310 19:02:27 -1473.191266 18.990694 BFGS: 311 19:02:27 -1473.948122 19.118821 BFGS: 312 19:02:28 -1474.749915 19.277673 BFGS: 313 19:02:29 -1475.584961 19.438951 BFGS: 314 19:02:30 -1476.431876 19.585938 BFGS: 315 19:02:31 -1477.277923 19.712203 BFGS: 316 19:02:32 -1478.109249 19.811285 BFGS: 317 19:02:34 -1478.916740 19.880967 BFGS: 318 19:02:34 -1479.695682 19.925584 BFGS: 319 19:02:35 -1480.447776 19.948038 BFGS: 320 19:02:36 -1481.178618 19.954841 BFGS: 321 19:02:36 -1481.896982 19.953761 BFGS: 322 19:02:37 -1482.609811 19.949430 BFGS: 323 19:02:38 -1483.322802 19.939334 BFGS: 324 19:02:40 -1484.035625 19.927689 BFGS: 325 19:02:41 -1484.750039 19.912054 BFGS: 326 19:02:42 -1485.464230 19.888387 BFGS: 327 19:02:42 -1486.176772 19.855529 BFGS: 328 19:02:44 -1486.886547 19.811294 BFGS: 329 19:02:45 -1487.592855 19.756596 BFGS: 330 19:02:45 -1488.296801 19.690840 BFGS: 331 19:02:46 -1488.999224 19.615928 BFGS: 332 19:02:46 -1489.699823 19.530743 BFGS: 333 19:02:47 -1490.400774 19.439189 BFGS: 334 19:02:47 -1491.102195 19.339906 BFGS: 335 19:02:49 -1491.805183 19.233227 BFGS: 336 19:02:50 -1492.508764 19.118591 BFGS: 337 19:02:50 -1493.215495 18.998504 BFGS: 338 19:02:51 -1493.924446 18.872381 BFGS: 339 19:02:52 -1494.639562 18.744522 BFGS: 340 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10.060129 BFGS: 1401 19:24:02 -2099.013828 10.068786 BFGS: 1402 19:24:06 -2099.324339 10.116480 BFGS: 1403 19:24:08 -2099.655762 10.126135 BFGS: 1404 19:24:10 -2100.013592 10.183514 BFGS: 1405 19:24:12 -2100.400610 10.197155 BFGS: 1406 19:24:15 -2100.797811 10.271370 BFGS: 1407 19:24:18 -2101.187312 10.295507 BFGS: 1408 19:24:22 -2101.559429 10.382539 BFGS: 1409 19:24:24 -2101.911607 10.424178 BFGS: 1410 19:24:26 -2102.237101 10.519746 BFGS: 1411 19:24:28 -2102.542287 10.573100 BFGS: 1412 19:24:30 -2102.826020 10.666476 BFGS: 1413 19:24:32 -2103.095709 10.727208 BFGS: 1414 19:24:33 -2103.351561 10.816696 BFGS: 1415 19:24:34 -2103.598561 10.880584 BFGS: 1416 19:24:34 -2103.835559 10.960447 BFGS: 1417 19:24:36 -2104.066088 11.024787 BFGS: 1418 19:24:38 -2104.290189 11.102758 BFGS: 1419 19:24:42 -2104.510469 11.163533 BFGS: 1420 19:24:44 -2104.726304 11.234464 BFGS: 1421 19:24:45 -2104.939353 11.294295 BFGS: 1422 19:24:46 -2105.148321 11.357505 BFGS: 1423 19:24:48 -2105.354390 11.413576 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-2112.971189 12.660325 BFGS: 1471 19:25:56 -2113.103961 12.671214 BFGS: 1472 19:25:58 -2113.235137 12.681812 BFGS: 1473 19:25:59 -2113.367551 12.691865 BFGS: 1474 19:25:59 -2113.500267 12.701714 BFGS: 1475 19:26:00 -2113.633104 12.711410 BFGS: 1476 19:26:01 -2113.765917 12.719624 BFGS: 1477 19:26:02 -2113.900577 12.727466 BFGS: 1478 19:26:04 -2114.035349 12.735765 BFGS: 1479 19:26:05 -2114.172393 12.743731 BFGS: 1480 19:26:07 -2114.310826 12.748627 BFGS: 1481 19:26:08 -2114.468884 12.752864 BFGS: 1482 19:26:11 -2114.624730 12.760362 BFGS: 1483 19:26:13 -2114.781081 12.757650 BFGS: 1484 19:26:15 -2115.026746 12.754528 BFGS: 1485 19:26:17 -2115.256930 12.757712 BFGS: 1486 19:26:17 -2115.490006 12.759161 BFGS: 1487 19:26:17 -2115.722168 12.758241 BFGS: 1488 19:26:19 -2115.953472 12.758008 BFGS: 1489 19:26:20 -2116.181836 12.757430 BFGS: 1490 19:26:22 -2116.407299 12.756739 BFGS: 1491 19:26:23 -2116.630624 12.752097 BFGS: 1492 19:26:24 -2116.847840 12.748113 BFGS: 1493 19:26:24 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-2122.410476 10.361310 BFGS: 1517 19:27:00 -2122.665492 10.210427 BFGS: 1518 19:27:01 -2122.917485 10.065785 BFGS: 1519 19:27:02 -2123.165893 9.918478 BFGS: 1520 19:27:03 -2123.411476 9.774627 BFGS: 1521 19:27:04 -2123.653963 9.630087 BFGS: 1522 19:27:06 -2123.895358 9.490905 BFGS: 1523 19:27:08 -2124.134639 9.351332 BFGS: 1524 19:27:10 -2124.372489 9.214493 BFGS: 1525 19:27:11 -2124.609974 9.300597 BFGS: 1526 19:27:13 -2124.847918 9.477267 BFGS: 1527 19:27:15 -2125.086591 9.653821 BFGS: 1528 19:27:17 -2125.326217 9.831966 BFGS: 1529 19:27:19 -2125.565304 10.010746 BFGS: 1530 19:27:20 -2125.805241 10.200372 BFGS: 1531 19:27:21 -2126.046924 10.390507 BFGS: 1532 19:27:23 -2126.289435 10.585577 BFGS: 1533 19:27:25 -2126.532546 10.783963 BFGS: 1534 19:27:27 -2126.777779 10.985310 BFGS: 1535 19:27:29 -2127.024583 11.195013 BFGS: 1536 19:27:30 -2127.273926 11.410502 BFGS: 1537 19:27:31 -2127.523834 11.624779 BFGS: 1538 19:27:32 -2127.772499 11.845015 BFGS: 1539 19:27:33 -2128.023038 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21:08:01 -2804.227702 0.085165 BFGS: 9705 21:08:01 -2804.227702 0.085165 BFGS: 9706 21:08:01 -2804.227702 0.085165 BFGS: 9707 21:08:01 -2804.227702 0.085165 BFGS: 9708 21:08:01 -2804.227702 0.085165 BFGS: 9709 21:08:02 -2804.227702 0.085165 BFGS: 9710 21:08:02 -2804.227702 0.085165 BFGS: 9711 21:08:02 -2804.227702 0.085165 BFGS: 9712 21:08:02 -2804.227702 0.085165 BFGS: 9713 21:08:02 -2804.227702 0.085165 BFGS: 9714 21:08:02 -2804.227702 0.085165 BFGS: 9715 21:08:02 -2804.227702 0.085165 BFGS: 9716 21:08:02 -2804.227702 0.085165 BFGS: 9717 21:08:03 -2804.227702 0.085165 BFGS: 9718 21:08:03 -2804.227702 0.085165 BFGS: 9719 21:08:03 -2804.227702 0.085165 BFGS: 9720 21:08:03 -2804.227702 0.085165 BFGS: 9721 21:08:03 -2804.227702 0.085165 BFGS: 9722 21:08:03 -2804.227702 0.085165 BFGS: 9723 21:08:03 -2804.227702 0.085165 BFGS: 9724 21:08:03 -2804.227702 0.085165 BFGS: 9725 21:08:04 -2804.227702 0.085165 BFGS: 9726 21:08:04 -2804.227702 0.085165 BFGS: 9727 21:08:04 -2804.227702 0.085165 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-2804.227702 0.085165 BFGS: 9776 21:08:10 -2804.227702 0.085165 BFGS: 9777 21:08:10 -2804.227702 0.085165 BFGS: 9778 21:08:10 -2804.227702 0.085165 BFGS: 9779 21:08:10 -2804.227702 0.085165 BFGS: 9780 21:08:11 -2804.227702 0.085165 BFGS: 9781 21:08:11 -2804.227702 0.085165 BFGS: 9782 21:08:11 -2804.227702 0.085165 BFGS: 9783 21:08:11 -2804.227702 0.085165 BFGS: 9784 21:08:11 -2804.227702 0.085165 BFGS: 9785 21:08:11 -2804.227702 0.085165 BFGS: 9786 21:08:11 -2804.227702 0.085165 BFGS: 9787 21:08:11 -2804.227702 0.085165 BFGS: 9788 21:08:12 -2804.227702 0.085165 BFGS: 9789 21:08:12 -2804.227702 0.085165 BFGS: 9790 21:08:12 -2804.227702 0.085165 BFGS: 9791 21:08:12 -2804.227702 0.085165 BFGS: 9792 21:08:12 -2804.227702 0.085165 BFGS: 9793 21:08:12 -2804.227702 0.085165 BFGS: 9794 21:08:12 -2804.227702 0.085165 BFGS: 9795 21:08:12 -2804.227702 0.085165 BFGS: 9796 21:08:13 -2804.227702 0.085165 BFGS: 9797 21:08:13 -2804.227702 0.085165 BFGS: 9798 21:08:13 -2804.227702 0.085165 BFGS: 9799 21:08:13 -2804.227702 0.085165 BFGS: 9800 21:08:13 -2804.227702 0.085165 BFGS: 9801 21:08:13 -2804.227702 0.085165 BFGS: 9802 21:08:13 -2804.227702 0.085165 BFGS: 9803 21:08:13 -2804.227702 0.085165 BFGS: 9804 21:08:14 -2804.227702 0.085165 BFGS: 9805 21:08:14 -2804.227702 0.085165 BFGS: 9806 21:08:14 -2804.227702 0.085165 BFGS: 9807 21:08:14 -2804.227702 0.085165 BFGS: 9808 21:08:14 -2804.227702 0.085165 BFGS: 9809 21:08:14 -2804.227702 0.085165 BFGS: 9810 21:08:14 -2804.227702 0.085165 BFGS: 9811 21:08:14 -2804.227702 0.085165 BFGS: 9812 21:08:15 -2804.227702 0.085165 BFGS: 9813 21:08:15 -2804.227702 0.085165 BFGS: 9814 21:08:15 -2804.227702 0.085165 BFGS: 9815 21:08:15 -2804.227702 0.085165 BFGS: 9816 21:08:15 -2804.227702 0.085165 BFGS: 9817 21:08:15 -2804.227702 0.085165 BFGS: 9818 21:08:15 -2804.227702 0.085165 BFGS: 9819 21:08:15 -2804.227702 0.085165 BFGS: 9820 21:08:16 -2804.227702 0.085165 BFGS: 9821 21:08:16 -2804.227702 0.085165 BFGS: 9822 21:08:16 -2804.227702 0.085165 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-2804.227702 0.085165 BFGS: 9871 21:08:22 -2804.227702 0.085165 BFGS: 9872 21:08:22 -2804.227702 0.085165 BFGS: 9873 21:08:22 -2804.227702 0.085165 BFGS: 9874 21:08:23 -2804.227702 0.085165 BFGS: 9875 21:08:23 -2804.227702 0.085165 BFGS: 9876 21:08:23 -2804.227702 0.085165 BFGS: 9877 21:08:23 -2804.227702 0.085165 BFGS: 9878 21:08:23 -2804.227702 0.085165 BFGS: 9879 21:08:23 -2804.227702 0.085165 BFGS: 9880 21:08:23 -2804.227702 0.085165 BFGS: 9881 21:08:24 -2804.227702 0.085165 BFGS: 9882 21:08:24 -2804.227702 0.085165 BFGS: 9883 21:08:24 -2804.227702 0.085165 BFGS: 9884 21:08:24 -2804.227702 0.085165 BFGS: 9885 21:08:24 -2804.227702 0.085165 BFGS: 9886 21:08:24 -2804.227702 0.085165 BFGS: 9887 21:08:25 -2804.227702 0.085165 BFGS: 9888 21:08:25 -2804.227702 0.085165 BFGS: 9889 21:08:25 -2804.227702 0.085165 BFGS: 9890 21:08:25 -2804.227702 0.085165 BFGS: 9891 21:08:25 -2804.227702 0.085165 BFGS: 9892 21:08:25 -2804.227702 0.085165 BFGS: 9893 21:08:25 -2804.227702 0.085165 BFGS: 9894 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-2804.227702 0.085165 BFGS: 9966 21:08:35 -2804.227702 0.085165 BFGS: 9967 21:08:35 -2804.227702 0.085165 BFGS: 9968 21:08:35 -2804.227702 0.085165 BFGS: 9969 21:08:35 -2804.227702 0.085165 BFGS: 9970 21:08:35 -2804.227702 0.085165 BFGS: 9971 21:08:35 -2804.227702 0.085165 BFGS: 9972 21:08:36 -2804.227702 0.085165 BFGS: 9973 21:08:36 -2804.227702 0.085165 BFGS: 9974 21:08:36 -2804.227702 0.085165 BFGS: 9975 21:08:36 -2804.227702 0.085165 BFGS: 9976 21:08:36 -2804.227702 0.085165 BFGS: 9977 21:08:36 -2804.227702 0.085165 BFGS: 9978 21:08:36 -2804.227702 0.085165 BFGS: 9979 21:08:36 -2804.227702 0.085165 BFGS: 9980 21:08:37 -2804.227702 0.085165 BFGS: 9981 21:08:37 -2804.227702 0.085165 BFGS: 9982 21:08:37 -2804.227702 0.085165 BFGS: 9983 21:08:37 -2804.227702 0.085165 BFGS: 9984 21:08:37 -2804.227702 0.085165 BFGS: 9985 21:08:37 -2804.227702 0.085165 BFGS: 9986 21:08:37 -2804.227702 0.085165 BFGS: 9987 21:08:38 -2804.227702 0.085165 BFGS: 9988 21:08:38 -2804.227702 0.085165 BFGS: 9989 21:08:38 -2804.227702 0.085165 BFGS: 9990 21:08:38 -2804.227702 0.085165 BFGS: 9991 21:08:38 -2804.227702 0.085165 BFGS: 9992 21:08:38 -2804.227702 0.085165 BFGS: 9993 21:08:38 -2804.227702 0.085165 BFGS: 9994 21:08:38 -2804.227702 0.085165 BFGS: 9995 21:08:39 -2804.227702 0.085165 BFGS: 9996 21:08:39 -2804.227702 0.085165 BFGS: 9997 21:08:39 -2804.227702 0.085165 BFGS: 9998 21:08:39 -2804.227702 0.085165 BFGS: 9999 21:08:39 -2804.227702 0.085165 BFGS: 10000 21:08:39 -2804.227702 0.085165 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.1598737077161959 eV/Angstrom Maximum stress component: 0.004150615178953522 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', '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 = [[2.77917634e-31 4.31906115e-01 2.03433004e-30] [5.00000000e-01 9.31906115e-01 1.00000000e+00] [1.41528151e-30 5.68093885e-01 1.09040090e-30] [5.00000000e-01 6.80938854e-02 1.00000000e+00] [4.99615292e-01 0.00000000e+00 8.09003506e-01] [5.00384708e-01 0.00000000e+00 1.90996494e-01] [9.99615292e-01 5.00000000e-01 8.09003506e-01] [3.84707870e-04 5.00000000e-01 1.90996494e-01] [6.62958829e-01 0.00000000e+00 7.41498474e-02] [3.37041171e-01 0.00000000e+00 9.25850153e-01] [1.62958829e-01 5.00000000e-01 7.41498474e-02] [8.37041171e-01 5.00000000e-01 9.25850153e-01] [3.33366934e-01 1.66830671e-30 1.51565646e-01] [6.66633066e-01 0.00000000e+00 8.48434354e-01] [8.33366934e-01 5.00000000e-01 1.51565646e-01] [1.66633066e-01 5.00000000e-01 8.48434354e-01] [5.43602121e-01 7.93038868e-01 5.38503459e-01] [4.56397879e-01 7.93038868e-01 4.61496541e-01] [4.36021210e-02 2.93038868e-01 5.38503459e-01] [9.56397879e-01 2.93038868e-01 4.61496541e-01] [4.56397879e-01 2.06961132e-01 4.61496541e-01] [5.43602121e-01 2.06961132e-01 5.38503459e-01] [9.56397879e-01 7.06961132e-01 4.61496541e-01] [4.36021210e-02 7.06961132e-01 5.38503459e-01] [4.97394959e-01 9.30049663e-01 6.14869172e-01] [5.02605041e-01 9.30049663e-01 3.85130828e-01] [9.97394959e-01 4.30049663e-01 6.14869172e-01] [2.60504082e-03 4.30049663e-01 3.85130828e-01] [5.02605041e-01 6.99503370e-02 3.85130828e-01] [4.97394959e-01 6.99503370e-02 6.14869172e-01] [2.60504082e-03 5.69950337e-01 3.85130828e-01] [9.97394959e-01 5.69950337e-01 6.14869172e-01] [7.87164314e-01 7.60974741e-01 6.23684743e-01] [2.12835686e-01 7.60974741e-01 3.76315257e-01] [2.87164314e-01 2.60974741e-01 6.23684743e-01] [7.12835686e-01 2.60974741e-01 3.76315257e-01] [2.12835686e-01 2.39025259e-01 3.76315257e-01] [7.87164314e-01 2.39025259e-01 6.23684743e-01] [7.12835686e-01 7.39025259e-01 3.76315257e-01] [2.87164314e-01 7.39025259e-01 6.23684743e-01] [1.91390808e-01 9.28729148e-01 2.14951133e-01] [8.08609192e-01 9.28729148e-01 7.85048867e-01] [6.91390808e-01 4.28729148e-01 2.14951133e-01] [3.08609192e-01 4.28729148e-01 7.85048867e-01] [8.08609192e-01 7.12708521e-02 7.85048867e-01] [1.91390808e-01 7.12708521e-02 2.14951133e-01] [3.08609192e-01 5.71270852e-01 7.85048867e-01] [6.91390808e-01 5.71270852e-01 2.14951133e-01] [8.97173068e-01 7.84452183e-01 2.04534676e-01] [1.02826932e-01 7.84452183e-01 7.95465324e-01] [3.97173068e-01 2.84452183e-01 2.04534676e-01] [6.02826932e-01 2.84452183e-01 7.95465324e-01] [1.02826932e-01 2.15547817e-01 7.95465324e-01] [8.97173068e-01 2.15547817e-01 2.04534676e-01] [6.02826932e-01 7.15547817e-01 7.95465324e-01] [3.97173068e-01 7.15547817e-01 2.04534676e-01] [6.40731642e-01 2.84441277e-01 2.61546308e-01] [3.59268358e-01 2.84441277e-01 7.38453692e-01] [1.40731642e-01 7.84441277e-01 2.61546308e-01] [8.59268358e-01 7.84441277e-01 7.38453692e-01] [3.59268358e-01 7.15558723e-01 7.38453692e-01] [6.40731642e-01 7.15558723e-01 2.61546308e-01] [8.59268358e-01 2.15558723e-01 7.38453692e-01] [1.40731642e-01 2.15558723e-01 2.61546308e-01] [3.93396129e-01 8.16729742e-01 9.58497705e-01] [6.06603871e-01 8.16729742e-01 4.15022954e-02] [8.93396129e-01 3.16729742e-01 9.58497705e-01] [1.06603871e-01 3.16729742e-01 4.15022954e-02] [6.06603871e-01 1.83270258e-01 4.15022954e-02] [3.93396129e-01 1.83270258e-01 9.58497705e-01] [1.06603871e-01 6.83270258e-01 4.15022954e-02] [8.93396129e-01 6.83270258e-01 9.58497705e-01] [6.90355057e-01 8.85895977e-01 5.76792153e-01] [3.09644943e-01 8.85895977e-01 4.23207847e-01] [1.90355057e-01 3.85895977e-01 5.76792153e-01] [8.09644943e-01 3.85895977e-01 4.23207847e-01] [3.09644943e-01 1.14104023e-01 4.23207847e-01] [6.90355057e-01 1.14104023e-01 5.76792153e-01] [8.09644943e-01 6.14104023e-01 4.23207847e-01] [1.90355057e-01 6.14104023e-01 5.76792153e-01] [3.05533484e-02 8.87958633e-01 6.43846765e-01] [9.69446652e-01 8.87958633e-01 3.56153235e-01] [5.30553348e-01 3.87958633e-01 6.43846765e-01] [4.69446652e-01 3.87958633e-01 3.56153235e-01] [9.69446652e-01 1.12041367e-01 3.56153235e-01] [3.05533484e-02 1.12041367e-01 6.43846765e-01] [4.69446652e-01 6.12041367e-01 3.56153235e-01] [5.30553348e-01 6.12041367e-01 6.43846765e-01] [2.52605614e-01 8.85755605e-01 8.41177492e-01] [7.47394386e-01 8.85755605e-01 1.58822508e-01] [7.52605614e-01 3.85755605e-01 8.41177492e-01] [2.47394386e-01 3.85755605e-01 1.58822508e-01] [7.47394386e-01 1.14244395e-01 1.58822508e-01] [2.52605614e-01 1.14244395e-01 8.41177492e-01] [2.47394386e-01 6.14244395e-01 1.58822508e-01] [7.52605614e-01 6.14244395e-01 8.41177492e-01]] cellpar = Cell([[3.9578140244783917, -1.6823150396361394e-16, 9.32481791802537], [7.706363000744267e-17, 9.131939666031226, -9.851596127790725e-18], [-1.8282274313780698, 7.117407221708965e-18, 5.50684127665873]]) forces = [[ 6.44755385e-19 7.64026723e-02 -8.24237017e-20] [ 6.44755385e-19 7.64026723e-02 -8.24237017e-20] [-6.44755385e-19 -7.64026723e-02 8.24237017e-20] [-6.44755385e-19 -7.64026723e-02 8.24237017e-20] [ 7.90874393e-02 -2.08291845e-18 8.55146547e-03] [-7.90874393e-02 2.08291845e-18 -8.55146547e-03] [ 7.90874393e-02 -2.08291845e-18 8.55146547e-03] [-7.90874393e-02 2.08291845e-18 -8.55146547e-03] [-2.14914969e-03 -3.31279653e-20 1.22422900e-02] [ 2.14914969e-03 3.31279653e-20 -1.22422900e-02] [-2.14914969e-03 -3.31279653e-20 1.22422900e-02] [ 2.14914969e-03 3.31279653e-20 -1.22422900e-02] [ 1.59873708e-01 -3.83752681e-18 -3.45768028e-02] [-1.59873708e-01 3.83752681e-18 3.45768028e-02] [ 1.59873708e-01 -3.83752681e-18 -3.45768028e-02] [-1.59873708e-01 3.83752681e-18 3.45768028e-02] [ 7.19924965e-02 8.60698702e-03 8.68398593e-02] [-7.19924965e-02 8.60698702e-03 -8.68398593e-02] [ 7.19924965e-02 8.60698702e-03 8.68398593e-02] [-7.19924965e-02 8.60698702e-03 -8.68398593e-02] [-7.19924965e-02 -8.60698702e-03 -8.68398593e-02] [ 7.19924965e-02 -8.60698702e-03 8.68398593e-02] [-7.19924965e-02 -8.60698702e-03 -8.68398593e-02] [ 7.19924965e-02 -8.60698702e-03 8.68398593e-02] [ 1.51930292e-02 2.68942746e-02 -8.32461010e-02] [-1.51930292e-02 2.68942746e-02 8.32461010e-02] [ 1.51930292e-02 2.68942746e-02 -8.32461010e-02] [-1.51930292e-02 2.68942746e-02 8.32461010e-02] [-1.51930292e-02 -2.68942746e-02 8.32461010e-02] [ 1.51930292e-02 -2.68942746e-02 -8.32461010e-02] [-1.51930292e-02 -2.68942746e-02 8.32461010e-02] [ 1.51930292e-02 -2.68942746e-02 -8.32461010e-02] [-8.27361933e-02 3.86496835e-02 1.32630326e-02] [ 8.27361933e-02 3.86496835e-02 -1.32630326e-02] [-8.27361933e-02 3.86496835e-02 1.32630326e-02] [ 8.27361933e-02 3.86496835e-02 -1.32630326e-02] [ 8.27361933e-02 -3.86496835e-02 -1.32630326e-02] [-8.27361933e-02 -3.86496835e-02 1.32630326e-02] [ 8.27361933e-02 -3.86496835e-02 -1.32630326e-02] [-8.27361933e-02 -3.86496835e-02 1.32630326e-02] [-6.02468310e-02 -8.76901228e-02 1.06209798e-02] [ 6.02468310e-02 -8.76901228e-02 -1.06209798e-02] [-6.02468310e-02 -8.76901228e-02 1.06209798e-02] [ 6.02468310e-02 -8.76901228e-02 -1.06209798e-02] [ 6.02468310e-02 8.76901228e-02 -1.06209798e-02] [-6.02468310e-02 8.76901228e-02 1.06209798e-02] [ 6.02468310e-02 8.76901228e-02 -1.06209798e-02] [-6.02468310e-02 8.76901228e-02 1.06209798e-02] [-4.18086129e-02 4.05616581e-02 -1.89640756e-02] [ 4.18086129e-02 4.05616581e-02 1.89640756e-02] [-4.18086129e-02 4.05616581e-02 -1.89640756e-02] [ 4.18086129e-02 4.05616581e-02 1.89640756e-02] [ 4.18086129e-02 -4.05616581e-02 1.89640756e-02] [-4.18086129e-02 -4.05616581e-02 -1.89640756e-02] [ 4.18086129e-02 -4.05616581e-02 1.89640756e-02] [-4.18086129e-02 -4.05616581e-02 -1.89640756e-02] [ 5.12294203e-02 -3.72120653e-02 -9.38262100e-02] [-5.12294203e-02 -3.72120653e-02 9.38262100e-02] [ 5.12294203e-02 -3.72120653e-02 -9.38262100e-02] [-5.12294203e-02 -3.72120653e-02 9.38262100e-02] [-5.12294203e-02 3.72120653e-02 9.38262100e-02] [ 5.12294203e-02 3.72120653e-02 -9.38262100e-02] [-5.12294203e-02 3.72120653e-02 9.38262100e-02] [ 5.12294203e-02 3.72120653e-02 -9.38262100e-02] [ 1.14140916e-02 -6.19674238e-02 -7.21035237e-02] [-1.14140916e-02 -6.19674238e-02 7.21035237e-02] [ 1.14140916e-02 -6.19674238e-02 -7.21035237e-02] [-1.14140916e-02 -6.19674238e-02 7.21035237e-02] [-1.14140916e-02 6.19674238e-02 7.21035237e-02] [ 1.14140916e-02 6.19674238e-02 -7.21035237e-02] [-1.14140916e-02 6.19674238e-02 7.21035237e-02] [ 1.14140916e-02 6.19674238e-02 -7.21035237e-02] [ 8.48737908e-02 -2.33555810e-02 5.75342867e-02] [-8.48737908e-02 -2.33555810e-02 -5.75342867e-02] [ 8.48737908e-02 -2.33555810e-02 5.75342867e-02] [-8.48737908e-02 -2.33555810e-02 -5.75342867e-02] [-8.48737908e-02 2.33555810e-02 -5.75342867e-02] [ 8.48737908e-02 2.33555810e-02 5.75342867e-02] [-8.48737908e-02 2.33555810e-02 -5.75342867e-02] [ 8.48737908e-02 2.33555810e-02 5.75342867e-02] [-7.83538808e-03 3.23621173e-02 -3.63123531e-02] [ 7.83538808e-03 3.23621173e-02 3.63123531e-02] [-7.83538808e-03 3.23621173e-02 -3.63123531e-02] [ 7.83538808e-03 3.23621173e-02 3.63123531e-02] [ 7.83538808e-03 -3.23621173e-02 3.63123531e-02] [-7.83538808e-03 -3.23621173e-02 -3.63123531e-02] [ 7.83538808e-03 -3.23621173e-02 3.63123531e-02] [-7.83538808e-03 -3.23621173e-02 -3.63123531e-02] [-1.72641385e-02 3.28592955e-03 9.26469815e-03] [ 1.72641385e-02 3.28592955e-03 -9.26469815e-03] [-1.72641385e-02 3.28592955e-03 9.26469815e-03] [ 1.72641385e-02 3.28592955e-03 -9.26469815e-03] [ 1.72641385e-02 -3.28592955e-03 -9.26469815e-03] [-1.72641385e-02 -3.28592955e-03 9.26469815e-03] [ 1.72641385e-02 -3.28592955e-03 -9.26469815e-03] [-1.72641385e-02 -3.28592955e-03 9.26469815e-03]] stress = [ 1.84079560e-03 1.75595717e-03 -4.15061518e-03 5.89651345e-20 1.56663582e-03 1.50005836e-20] energy per atom = -29.210705233146786 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0