element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC96_21_2ehk6l_4l Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', '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: ['20.3784', '0.83007989', '0.25542241', '0.10052144', '0.29936007', '0.20911845', '0.47549265', '0.18577203', '0.35693994', '0.19589233', '0.1956713', '0.37562991', '0.69595622', '0.12009439', '0.26306378', '0.50190587', '0.085462652', '0.14583802', '0.18232417', '0.097615551', '0.11893344', '0.68122464', '0.69991583', '0.60249463', '0.99521255', '0.18840254', '0.31083145', '0.46832427', '0.076141402', '0.18385106', '0.4667168', '0.62107522', '0.59200047', '0.96565829', '0.77895269', '0.5922375', '0.97149323'] 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 = [[0.10052144 0. 0. ] [0.29936007 0. 0. ] [0. 0.20911845 0.5 ] [0.25 0.25 0.47549265] [0.68577203 0.85693994 0.19589233] [0.6956713 0.87562991 0.69595622] [0.62009439 0.76306378 0.50190587] [0.58546265 0.64583802 0.18232417] [0.59761555 0.61893344 0.68122464] [0.19991583 0.10249463 0.99521255] [0.68840254 0.81083145 0.46832427] [0.5761414 0.68385106 0.4667168 ] [0.12107522 0.09200047 0.96565829] [0.27895269 0.0922375 0.97149323]] spacegroup = 21 cell = [[20.3784, 0, 0], [0, 16.9157, 0], [0, 0, 5.2051]] ========================================= Step Time Energy fmax BFGS: 0 18:57:10 -382.075025 22.781534 BFGS: 1 18:57:11 -416.633298 20.979214 BFGS: 2 18:57:11 -449.931105 18.875743 BFGS: 3 18:57:11 -482.431934 16.483427 BFGS: 4 18:57:12 -512.364939 14.466747 BFGS: 5 18:57:13 -538.824355 12.054912 BFGS: 6 18:57:13 -559.893557 12.332269 BFGS: 7 18:57:14 -579.475567 11.116918 BFGS: 8 18:57:14 -593.712284 7.709845 BFGS: 9 18:57:15 -604.659566 6.375495 BFGS: 10 18:57:15 -612.359375 5.684274 BFGS: 11 18:57:16 -618.457099 3.809193 BFGS: 12 18:57:17 -622.120680 2.489775 BFGS: 13 18:57:17 -623.964427 2.862559 BFGS: 14 18:57:18 -625.002468 3.153439 BFGS: 15 18:57:18 -625.758756 3.240460 BFGS: 16 18:57:18 -626.632461 3.325755 BFGS: 17 18:57:19 -627.509459 3.425222 BFGS: 18 18:57:19 -628.408731 3.527293 BFGS: 19 18:57:20 -630.012695 3.483292 BFGS: 20 18:57:20 -631.385999 3.518645 BFGS: 21 18:57:21 -632.984004 3.399999 BFGS: 22 18:57:21 -634.507352 3.430174 BFGS: 23 18:57:22 -636.218877 3.507853 BFGS: 24 18:57:23 -638.146590 3.534735 BFGS: 25 18:57:23 -639.827871 3.536728 BFGS: 26 18:57:24 -642.297309 3.566970 BFGS: 27 18:57:24 -645.060203 3.711489 BFGS: 28 18:57:25 -647.980069 3.604694 BFGS: 29 18:57:26 -650.878274 3.484744 BFGS: 30 18:57:26 -653.635489 3.452652 BFGS: 31 18:57:27 -656.163286 3.483291 BFGS: 32 18:57:28 -658.443446 4.355208 BFGS: 33 18:57:28 -660.520866 5.178508 BFGS: 34 18:57:29 -662.474843 5.948142 BFGS: 35 18:57:30 -664.381128 6.667657 BFGS: 36 18:57:30 -666.287817 7.357590 BFGS: 37 18:57:31 -668.215187 8.008423 BFGS: 38 18:57:31 -670.167100 8.632191 BFGS: 39 18:57:32 -672.137456 9.214797 BFGS: 40 18:57:32 -674.117762 9.747606 BFGS: 41 18:57:33 -676.095115 10.220457 BFGS: 42 18:57:33 -678.055899 10.612995 BFGS: 43 18:57:33 -679.986879 10.920543 BFGS: 44 18:57:34 -681.883226 11.132126 BFGS: 45 18:57:34 -683.733541 11.254862 BFGS: 46 18:57:35 -685.539243 11.291274 BFGS: 47 18:57:35 -687.304038 11.248635 BFGS: 48 18:57:36 -689.038301 11.142238 BFGS: 49 18:57:36 -690.749860 10.995177 BFGS: 50 18:57:37 -692.453409 10.784463 BFGS: 51 18:57:37 -694.149618 10.606673 BFGS: 52 18:57:38 -695.857435 10.324722 BFGS: 53 18:57:39 -697.566035 10.149462 BFGS: 54 18:57:39 -699.284572 9.973574 BFGS: 55 18:57:40 -701.005396 9.899998 BFGS: 56 18:57:40 -702.728567 9.956010 BFGS: 57 18:57:41 -704.451343 10.222539 BFGS: 58 18:57:42 -706.171270 10.738345 BFGS: 59 18:57:42 -707.884077 11.499865 BFGS: 60 18:57:43 -709.587365 12.518340 BFGS: 61 18:57:44 -711.276975 13.767122 BFGS: 62 18:57:44 -712.948836 15.212232 BFGS: 63 18:57:45 -714.599582 16.821353 BFGS: 64 18:57:46 -716.224873 18.517714 BFGS: 65 18:57:46 -717.816407 20.259440 BFGS: 66 18:57:47 -719.368990 21.899285 BFGS: 67 18:57:48 -720.874424 23.476017 BFGS: 68 18:57:48 -722.345169 24.756834 BFGS: 69 18:57:49 -723.792484 26.025731 BFGS: 70 18:57:50 -725.232178 26.944086 BFGS: 71 18:57:51 -726.664906 27.909893 BFGS: 72 18:57:52 -728.097256 28.557899 BFGS: 73 18:57:53 -729.525354 29.198313 BFGS: 74 18:57:54 -730.951872 29.595004 BFGS: 75 18:57:54 -732.375091 29.952636 BFGS: 76 18:57:55 -733.798045 30.129381 BFGS: 77 18:57:56 -735.220916 30.267987 BFGS: 78 18:57:57 -736.647396 30.287117 BFGS: 79 18:57:57 -738.079071 30.265530 BFGS: 80 18:57:58 -739.511642 30.176830 BFGS: 81 18:57:59 -740.944350 30.015660 BFGS: 82 18:58:00 -742.388449 29.734990 BFGS: 83 18:58:01 -743.905289 29.452345 BFGS: 84 18:58:02 -745.668992 28.991828 BFGS: 85 18:58:02 -747.948541 28.668298 BFGS: 86 18:58:03 -750.977712 27.912443 BFGS: 87 18:58:04 -755.373149 27.860539 BFGS: 88 18:58:06 -761.431543 26.488307 BFGS: 89 18:58:08 -768.783328 29.101732 BFGS: 90 18:58:09 -776.173266 30.852905 BFGS: 91 18:58:10 -783.681894 32.189888 BFGS: 92 18:58:11 -788.920155 34.858731 BFGS: 93 18:58:12 -793.114556 36.995939 BFGS: 94 18:58:12 -796.960345 38.481972 BFGS: 95 18:58:13 -800.699570 39.572750 BFGS: 96 18:58:14 -804.377152 40.329364 BFGS: 97 18:58:14 -808.006590 40.816021 BFGS: 98 18:58:15 -811.585648 41.057060 BFGS: 99 18:58:16 -815.118039 41.104377 BFGS: 100 18:58:17 -818.604532 40.980586 BFGS: 101 18:58:17 -822.051377 40.733720 BFGS: 102 18:58:18 -825.466115 40.372658 BFGS: 103 18:58:19 -828.857830 39.937099 BFGS: 104 18:58:19 -832.241572 39.410752 BFGS: 105 18:58:20 -835.621780 38.837266 BFGS: 106 18:58:21 -839.009378 38.183261 BFGS: 107 18:58:21 -842.403931 37.479666 BFGS: 108 18:58:22 -845.819007 38.818124 BFGS: 109 18:58:23 -849.224436 40.893107 BFGS: 110 18:58:24 -852.628202 43.160974 BFGS: 111 18:58:24 -855.953553 44.727632 BFGS: 112 18:58:25 -859.199787 46.361552 BFGS: 113 18:58:25 -862.291952 46.931889 BFGS: 114 18:58:25 -865.263771 47.485017 BFGS: 115 18:58:25 -868.115944 47.342998 BFGS: 116 18:58:26 -870.919518 47.202612 BFGS: 117 18:58:27 -873.699034 46.779804 BFGS: 118 18:58:28 -876.479616 46.308777 BFGS: 119 18:58:28 -879.274807 45.704878 BFGS: 120 18:58:29 -882.087229 45.012249 BFGS: 121 18:58:30 -884.922517 44.219723 BFGS: 122 18:58:31 -887.777001 43.332658 BFGS: 123 18:58:32 -890.652847 42.368834 BFGS: 124 18:58:33 -893.547023 41.328941 BFGS: 125 18:58:33 -896.459715 40.242978 BFGS: 126 18:58:34 -899.391365 39.115471 BFGS: 127 18:58:35 -902.348428 37.968700 BFGS: 128 18:58:36 -905.326539 36.804389 BFGS: 129 18:58:37 -908.322794 35.654773 BFGS: 130 18:58:37 -911.311117 34.514214 BFGS: 131 18:58:38 -914.274273 33.482805 BFGS: 132 18:58:39 -917.063763 32.649144 BFGS: 133 18:58:40 -919.673414 31.934960 BFGS: 134 18:58:41 -922.260693 31.134678 BFGS: 135 18:58:42 -924.872503 30.319211 BFGS: 136 18:58:43 -927.935089 29.357577 BFGS: 137 18:58:44 -931.954076 28.246079 BFGS: 138 18:58:45 -937.475292 27.015411 BFGS: 139 18:58:47 -944.586541 25.611990 BFGS: 140 18:58:48 -953.000781 24.058458 BFGS: 141 18:58:49 -962.158070 22.280351 BFGS: 142 18:58:49 -971.397541 20.553105 BFGS: 143 18:58:50 -980.660834 18.741820 BFGS: 144 18:58:51 -990.204776 16.889970 BFGS: 145 18:58:51 -999.547340 15.699512 BFGS: 146 18:58:52 -1008.231397 16.261639 BFGS: 147 18:58:52 -1013.888997 16.581693 BFGS: 148 18:58:54 -1017.693606 16.639306 BFGS: 149 18:58:54 -1020.614535 16.615868 BFGS: 150 18:58:55 -1023.058983 16.525121 BFGS: 151 18:58:57 -1025.224729 16.450155 BFGS: 152 18:58:58 -1027.210145 16.354838 BFGS: 153 18:58:59 -1029.061868 16.281438 BFGS: 154 18:59:00 -1030.826628 16.182520 BFGS: 155 18:59:01 -1032.516449 16.096343 BFGS: 156 18:59:02 -1034.163658 15.973087 BFGS: 157 18:59:03 -1035.769247 15.874758 BFGS: 158 18:59:04 -1037.354783 15.748550 BFGS: 159 18:59:05 -1038.912067 15.668219 BFGS: 160 18:59:05 -1040.455113 15.569164 BFGS: 161 18:59:06 -1041.964510 15.524128 BFGS: 162 18:59:08 -1043.432329 15.473731 BFGS: 163 18:59:08 -1044.862411 15.430285 BFGS: 164 18:59:09 -1046.300239 15.326144 BFGS: 165 18:59:10 -1047.740098 15.238806 BFGS: 166 18:59:11 -1049.201135 15.139839 BFGS: 167 18:59:13 -1050.691100 15.067507 BFGS: 168 18:59:14 -1052.209748 15.013967 BFGS: 169 18:59:15 -1053.736258 14.983460 BFGS: 170 18:59:16 -1055.259718 14.964332 BFGS: 171 18:59:17 -1056.779803 14.943914 BFGS: 172 18:59:18 -1058.301433 14.923504 BFGS: 173 18:59:19 -1059.831143 14.898016 BFGS: 174 18:59:19 -1061.393224 14.862110 BFGS: 175 18:59:20 -1063.002098 14.836882 BFGS: 176 18:59:22 -1064.533508 14.851161 BFGS: 177 18:59:22 -1066.027853 14.819293 BFGS: 178 18:59:23 -1067.531344 14.793890 BFGS: 179 18:59:23 -1069.023655 14.750620 BFGS: 180 18:59:25 -1070.516154 14.712467 BFGS: 181 18:59:25 -1072.002390 14.665021 BFGS: 182 18:59:27 -1073.486596 14.621019 BFGS: 183 18:59:27 -1074.965711 14.571115 BFGS: 184 18:59:29 -1076.442293 14.522784 BFGS: 185 18:59:29 -1077.913411 14.470780 BFGS: 186 18:59:30 -1079.382136 14.420998 BFGS: 187 18:59:31 -1080.847978 14.368051 BFGS: 188 18:59:32 -1082.311623 14.316482 BFGS: 189 18:59:33 -1083.773003 14.262944 BFGS: 190 18:59:33 -1085.232658 14.210562 BFGS: 191 18:59:34 -1086.691278 14.157114 BFGS: 192 18:59:35 -1088.148028 14.104042 BFGS: 193 18:59:35 -1089.604661 14.054554 BFGS: 194 18:59:36 -1091.059272 14.000296 BFGS: 195 18:59:37 -1092.516557 13.950284 BFGS: 196 18:59:37 -1093.973083 13.897411 BFGS: 197 18:59:38 -1095.431334 13.847470 BFGS: 198 18:59:39 -1096.890032 13.795837 BFGS: 199 18:59:39 -1098.350366 13.746067 BFGS: 200 18:59:40 -1099.811625 13.695515 BFGS: 201 18:59:40 -1101.274087 13.645847 BFGS: 202 18:59:41 -1102.737000 13.596100 BFGS: 203 18:59:42 -1104.199414 13.546225 BFGS: 204 18:59:42 -1105.661218 13.496439 BFGS: 205 18:59:43 -1107.123735 13.447026 BFGS: 206 18:59:44 -1108.583437 13.395340 BFGS: 207 18:59:44 -1110.041531 13.343108 BFGS: 208 18:59:44 -1111.500422 13.289895 BFGS: 209 18:59:44 -1112.957936 13.233800 BFGS: 210 18:59:44 -1114.417173 13.178502 BFGS: 211 18:59:45 -1115.874548 13.119147 BFGS: 212 18:59:45 -1117.333676 13.060433 BFGS: 213 18:59:46 -1118.791839 12.998548 BFGS: 214 18:59:47 -1120.249516 12.935346 BFGS: 215 18:59:48 -1121.703365 12.865119 BFGS: 216 18:59:49 -1123.157852 12.801075 BFGS: 217 18:59:50 -1124.608363 12.725956 BFGS: 218 18:59:51 -1126.058830 12.656266 BFGS: 219 18:59:52 -1127.504463 12.577067 BFGS: 220 18:59:53 -1128.948852 12.512387 BFGS: 221 18:59:54 -1130.388489 12.447448 BFGS: 222 18:59:55 -1131.826551 12.381850 BFGS: 223 18:59:55 -1133.258329 12.315355 BFGS: 224 18:59:56 -1134.689124 12.248440 BFGS: 225 18:59:56 -1136.112422 12.180217 BFGS: 226 18:59:58 -1137.535984 12.123668 BFGS: 227 19:00:01 -1138.950968 12.294319 BFGS: 228 19:00:02 -1140.367516 12.437184 BFGS: 229 19:00:03 -1141.773961 12.604530 BFGS: 230 19:00:04 -1143.182928 12.740856 BFGS: 231 19:00:06 -1144.583173 12.900568 BFGS: 232 19:00:06 -1145.985446 13.035160 BFGS: 233 19:00:07 -1147.380701 13.188783 BFGS: 234 19:00:08 -1148.777500 13.321505 BFGS: 235 19:00:09 -1150.169365 13.466389 BFGS: 236 19:00:09 -1151.563018 13.593881 BFGS: 237 19:00:10 -1152.952613 13.736150 BFGS: 238 19:00:11 -1154.345214 13.858363 BFGS: 239 19:00:12 -1155.734085 13.995663 BFGS: 240 19:00:14 -1157.125926 14.118119 BFGS: 241 19:00:14 -1158.516142 14.251764 BFGS: 242 19:00:15 -1159.908882 14.374542 BFGS: 243 19:00:17 -1161.300681 14.506841 BFGS: 244 19:00:18 -1162.695235 14.630993 BFGS: 245 19:00:19 -1164.089492 14.763132 BFGS: 246 19:00:19 -1165.486146 14.890730 BFGS: 247 19:00:20 -1166.888464 15.025745 BFGS: 248 19:00:20 -1168.298476 15.149795 BFGS: 249 19:00:21 -1169.719287 15.291504 BFGS: 250 19:00:22 -1171.169433 15.366743 BFGS: 251 19:00:22 -1172.620652 15.424852 BFGS: 252 19:00:23 -1174.090139 15.529631 BFGS: 253 19:00:24 -1175.592520 15.660492 BFGS: 254 19:00:24 -1177.142181 15.787831 BFGS: 255 19:00:25 -1178.741834 15.935513 BFGS: 256 19:00:26 -1180.408233 16.071219 BFGS: 257 19:00:27 -1182.142513 16.238585 BFGS: 258 19:00:28 -1183.961199 16.392060 BFGS: 259 19:00:29 -1185.865051 16.579700 BFGS: 260 19:00:30 -1187.866938 16.755664 BFGS: 261 19:00:31 -1189.966429 16.966978 BFGS: 262 19:00:31 -1192.173786 17.165742 BFGS: 263 19:00:31 -1194.486784 17.403594 BFGS: 264 19:00:31 -1196.916126 17.628761 BFGS: 265 19:00:32 -1199.461164 17.888266 BFGS: 266 19:00:32 -1202.132780 18.136166 BFGS: 267 19:00:33 -1204.933180 18.420730 BFGS: 268 19:00:34 -1207.873716 18.687467 BFGS: 269 19:00:35 -1210.965464 18.984504 BFGS: 270 19:00:35 -1214.195355 19.268155 BFGS: 271 19:00:36 -1217.560152 19.580022 BFGS: 272 19:00:37 -1221.056491 19.863139 BFGS: 273 19:00:37 -1224.646402 20.178593 BFGS: 274 19:00:38 -1228.280873 20.432927 BFGS: 275 19:00:39 -1231.865086 20.720196 BFGS: 276 19:00:40 -1235.263801 20.747941 BFGS: 277 19:00:41 -1238.569049 19.624032 BFGS: 278 19:00:42 -1241.822576 20.035576 BFGS: 279 19:00:42 -1245.058017 20.441492 BFGS: 280 19:00:43 -1248.257299 20.818510 BFGS: 281 19:00:44 -1251.428732 21.172892 BFGS: 282 19:00:44 -1254.570281 21.474144 BFGS: 283 19:00:45 -1257.688746 21.739575 BFGS: 284 19:00:46 -1260.787294 21.934402 BFGS: 285 19:00:46 -1263.779291 22.080488 BFGS: 286 19:00:47 -1266.673367 22.161209 BFGS: 287 19:00:48 -1269.507079 22.209814 BFGS: 288 19:00:49 -1272.277549 22.195755 BFGS: 289 19:00:50 -1275.018653 22.171621 BFGS: 290 19:00:50 -1277.702988 22.082681 BFGS: 291 19:00:50 -1280.396993 22.001664 BFGS: 292 19:00:51 -1283.035833 21.857782 BFGS: 293 19:00:51 -1285.706291 21.723582 BFGS: 294 19:00:52 -1288.342104 21.543714 BFGS: 295 19:00:53 -1291.004488 21.356227 BFGS: 296 19:00:55 -1293.660612 21.139315 BFGS: 297 19:00:56 -1296.341191 20.910109 BFGS: 298 19:00:57 -1299.033625 20.660690 BFGS: 299 19:00:58 -1301.753327 20.395096 BFGS: 300 19:00:58 -1304.494633 20.112380 BFGS: 301 19:00:59 -1307.263174 19.815587 BFGS: 302 19:01:00 -1310.053580 19.503219 BFGS: 303 19:01:01 -1312.864346 19.177256 BFGS: 304 19:01:01 -1315.688781 18.838687 BFGS: 305 19:01:02 -1318.516551 18.496723 BFGS: 306 19:01:03 -1321.336227 18.137114 BFGS: 307 19:01:03 -1324.149279 17.770117 BFGS: 308 19:01:04 -1326.950050 17.387958 BFGS: 309 19:01:05 -1329.734381 16.996680 BFGS: 310 19:01:06 -1332.496335 16.596984 BFGS: 311 19:01:06 -1335.237147 16.191806 BFGS: 312 19:01:07 -1337.950507 15.780993 BFGS: 313 19:01:08 -1340.637972 15.369916 BFGS: 314 19:01:10 -1343.295372 14.957636 BFGS: 315 19:01:11 -1345.927625 14.549978 BFGS: 316 19:01:12 -1348.529338 14.142888 BFGS: 317 19:01:13 -1351.107745 13.744781 BFGS: 318 19:01:14 -1353.659255 13.349167 BFGS: 319 19:01:15 -1356.191949 13.020730 BFGS: 320 19:01:16 -1358.701321 13.107503 BFGS: 321 19:01:16 -1361.196745 13.209756 BFGS: 322 19:01:17 -1363.670735 13.286527 BFGS: 323 19:01:18 -1366.137479 13.375184 BFGS: 324 19:01:19 -1368.591313 13.447800 BFGS: 325 19:01:19 -1371.040260 13.534810 BFGS: 326 19:01:20 -1373.481338 13.674630 BFGS: 327 19:01:20 -1375.919623 14.224997 BFGS: 328 19:01:21 -1378.356103 14.788380 BFGS: 329 19:01:21 -1380.790561 15.348095 BFGS: 330 19:01:22 -1383.228685 15.924458 BFGS: 331 19:01:23 -1385.666269 16.505303 BFGS: 332 19:01:24 -1388.108944 17.094051 BFGS: 333 19:01:24 -1390.550355 17.692120 BFGS: 334 19:01:25 -1392.996064 18.296358 BFGS: 335 19:01:25 -1395.440616 18.915569 BFGS: 336 19:01:26 -1397.891070 19.538007 BFGS: 337 19:01:27 -1400.340376 20.179177 BFGS: 338 19:01:27 -1402.796342 20.825775 BFGS: 339 19:01:28 -1405.248700 21.486025 BFGS: 340 19:01:29 -1407.707654 22.146986 BFGS: 341 19:01:30 -1410.163812 22.830092 BFGS: 342 19:01:31 -1412.626396 23.514964 BFGS: 343 19:01:32 -1415.087584 24.221762 BFGS: 344 19:01:33 -1417.550014 24.921849 BFGS: 345 19:01:34 -1420.012657 25.649780 BFGS: 346 19:01:35 -1422.475286 26.365683 BFGS: 347 19:01:36 -1424.940502 27.112853 BFGS: 348 19:01:37 -1427.402496 27.845792 BFGS: 349 19:01:39 -1429.867680 28.614646 BFGS: 350 19:01:39 -1432.317805 29.344372 BFGS: 351 19:01:40 -1434.780903 30.130099 BFGS: 352 19:01:41 -1437.223343 30.868270 BFGS: 353 19:01:41 -1439.681356 31.657029 BFGS: 354 19:01:42 -1442.119799 32.415518 BFGS: 355 19:01:42 -1444.566930 33.192862 BFGS: 356 19:01:43 -1447.001204 33.964721 BFGS: 357 19:01:44 -1449.437157 34.730505 BFGS: 358 19:01:45 -1451.862542 35.502279 BFGS: 359 19:01:45 -1454.286282 36.256584 BFGS: 360 19:01:45 -1456.703066 37.026850 BFGS: 361 19:01:46 -1459.113360 37.760849 BFGS: 362 19:01:47 -1461.517302 38.518096 BFGS: 363 19:01:47 -1463.910525 39.222741 BFGS: 364 19:01:48 -1466.297749 39.959196 BFGS: 365 19:01:48 -1468.672896 40.640216 BFGS: 366 19:01:49 -1471.039642 41.339197 BFGS: 367 19:01:49 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-2650.796641 15.985907 BFGS: 1865 19:26:11 -2651.181383 16.060133 BFGS: 1866 19:26:12 -2651.566284 16.133131 BFGS: 1867 19:26:13 -2651.947516 16.220339 BFGS: 1868 19:26:13 -2652.330697 16.307186 BFGS: 1869 19:26:13 -2652.713068 16.407656 BFGS: 1870 19:26:15 -2653.099530 16.509551 BFGS: 1871 19:26:16 -2653.490158 16.621856 BFGS: 1872 19:26:18 -2653.890231 16.740250 BFGS: 1873 19:26:19 -2654.300533 16.864930 BFGS: 1874 19:26:20 -2654.726711 17.002103 BFGS: 1875 19:26:21 -2655.170920 17.136472 BFGS: 1876 19:26:22 -2655.638756 17.287222 BFGS: 1877 19:26:22 -2656.127317 17.418621 BFGS: 1878 19:26:23 -2656.600145 17.549229 BFGS: 1879 19:26:24 -2657.063729 17.633660 BFGS: 1880 19:26:26 -2657.513823 17.685927 BFGS: 1881 19:26:27 -2657.955190 17.629290 BFGS: 1882 19:26:27 -2658.384326 17.481922 BFGS: 1883 19:26:27 -2658.857028 17.051349 BFGS: 1884 19:26:27 -2659.451075 16.452765 BFGS: 1885 19:26:29 -2660.338862 15.397053 BFGS: 1886 19:26:30 -2661.270011 14.819412 BFGS: 1887 19:26:31 -2661.970787 14.252195 BFGS: 1888 19:26:32 -2662.641923 14.231697 BFGS: 1889 19:26:32 -2663.272402 14.124013 BFGS: 1890 19:26:33 -2663.998931 14.527175 BFGS: 1891 19:26:34 -2664.520234 14.900847 BFGS: 1892 19:26:35 -2665.036943 15.020517 BFGS: 1893 19:26:36 -2665.442124 15.120314 BFGS: 1894 19:26:37 -2665.824223 15.133102 BFGS: 1895 19:26:39 -2666.191985 15.141643 BFGS: 1896 19:26:40 -2666.556747 15.111385 BFGS: 1897 19:26:41 -2666.916835 15.079323 BFGS: 1898 19:26:41 -2667.278522 15.016787 BFGS: 1899 19:26:42 -2667.638771 14.955675 BFGS: 1900 19:26:44 -2668.002503 14.863739 BFGS: 1901 19:26:46 -2668.366583 14.774286 BFGS: 1902 19:26:47 -2668.737081 14.645612 BFGS: 1903 19:26:48 -2669.109921 14.522974 BFGS: 1904 19:26:48 -2669.493347 14.342978 BFGS: 1905 19:26:50 -2669.883503 14.176690 BFGS: 1906 19:26:51 -2670.307737 13.843445 BFGS: 1907 19:26:53 -2670.575293 13.776409 BFGS: 1908 19:26:54 -2670.849742 13.455645 BFGS: 1909 19:26:57 -2671.045867 13.429221 BFGS: 1910 19:26:59 -2671.213737 13.349610 BFGS: 1911 19:27:00 -2671.377713 13.303818 BFGS: 1912 19:27:01 -2671.538631 13.253878 BFGS: 1913 19:27:02 -2671.700867 13.203060 BFGS: 1914 19:27:04 -2671.867369 13.146832 BFGS: 1915 19:27:05 -2672.041303 13.081837 BFGS: 1916 19:27:06 -2672.225820 13.000830 BFGS: 1917 19:27:08 -2672.425026 12.904622 BFGS: 1918 19:27:09 -2672.642281 12.789983 BFGS: 1919 19:27:10 -2672.882497 12.653535 BFGS: 1920 19:27:11 -2673.150988 12.492921 BFGS: 1921 19:27:12 -2673.453900 12.304035 BFGS: 1922 19:27:13 -2673.800457 12.081343 BFGS: 1923 19:27:15 -2674.203477 11.817422 BFGS: 1924 19:27:16 -2674.653226 11.518523 BFGS: 1925 19:27:19 -2675.139734 11.201051 BFGS: 1926 19:27:21 -2675.675139 10.859890 BFGS: 1927 19:27:23 -2676.287334 10.493636 BFGS: 1928 19:27:25 -2677.002305 10.561252 BFGS: 1929 19:27:26 -2677.890684 10.962957 BFGS: 1930 19:27:28 -2679.024362 11.668682 BFGS: 1931 19:27:28 -2679.544268 11.986517 BFGS: 1932 19:27:30 -2679.996920 12.157320 BFGS: 1933 19:27:31 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BFGS: 1980 19:28:20 -2700.334397 7.810299 BFGS: 1981 19:28:22 -2700.760636 7.623575 BFGS: 1982 19:28:23 -2701.173777 7.432545 BFGS: 1983 19:28:25 -2701.572230 7.242337 BFGS: 1984 19:28:25 -2701.957917 7.050944 BFGS: 1985 19:28:26 -2702.327892 6.859925 BFGS: 1986 19:28:27 -2702.685016 6.667884 BFGS: 1987 19:28:29 -2703.028676 6.669012 BFGS: 1988 19:28:29 -2703.360272 6.825017 BFGS: 1989 19:28:31 -2703.678118 6.984283 BFGS: 1990 19:28:32 -2703.984424 7.147789 BFGS: 1991 19:28:33 -2704.279171 7.314715 BFGS: 1992 19:28:33 -2704.562619 7.482859 BFGS: 1993 19:28:34 -2704.834621 7.653579 BFGS: 1994 19:28:34 -2705.094989 7.825224 BFGS: 1995 19:28:35 -2705.344682 7.998570 BFGS: 1996 19:28:35 -2705.584073 8.172087 BFGS: 1997 19:28:37 -2705.813210 8.346912 BFGS: 1998 19:28:38 -2706.032229 8.520077 BFGS: 1999 19:28:39 -2706.241569 8.694318 BFGS: 2000 19:28:40 -2706.441423 8.864259 BFGS: 2001 19:28:42 -2706.631960 9.037167 BFGS: 2002 19:28:42 -2706.814184 9.204626 BFGS: 2003 19:28:42 -2706.988188 9.373856 BFGS: 2004 19:28:42 -2707.154521 9.540019 BFGS: 2005 19:28:43 -2707.313564 9.702749 BFGS: 2006 19:28:44 -2707.465385 9.866906 BFGS: 2007 19:28:45 -2707.611458 10.027137 BFGS: 2008 19:28:46 -2707.751495 10.188130 BFGS: 2009 19:28:47 -2707.886123 10.341464 BFGS: 2010 19:28:48 -2708.015224 10.493613 BFGS: 2011 19:28:50 -2708.140307 10.642445 BFGS: 2012 19:28:51 -2708.261073 10.810572 BFGS: 2013 19:28:51 -2708.378274 11.032893 BFGS: 2014 19:28:53 -2708.491741 11.257175 BFGS: 2015 19:28:54 -2708.602102 11.476262 BFGS: 2016 19:28:54 -2708.710000 11.696711 BFGS: 2017 19:28:55 -2708.815469 11.912460 BFGS: 2018 19:28:56 -2708.919521 12.128642 BFGS: 2019 19:28:57 -2709.022320 12.338887 BFGS: 2020 19:28:58 -2709.124310 12.548736 BFGS: 2021 19:28:59 -2709.225388 12.751557 BFGS: 2022 19:29:00 -2709.326349 12.953677 BFGS: 2023 19:29:01 -2709.426990 13.147934 BFGS: 2024 19:29:02 -2709.528523 13.339808 BFGS: 2025 19:29:03 -2709.629941 13.522483 BFGS: 2026 19:29:04 -2709.732750 13.703460 BFGS: 2027 19:29:05 -2709.835638 13.873425 BFGS: 2028 19:29:06 -2709.940331 14.040474 BFGS: 2029 19:29:06 -2710.045991 14.194190 BFGS: 2030 19:29:07 -2710.153117 14.339993 BFGS: 2031 19:29:09 -2710.262019 14.478348 BFGS: 2032 19:29:10 -2710.372313 14.609284 BFGS: 2033 19:29:12 -2710.484153 14.728393 BFGS: 2034 19:29:13 -2710.597656 14.837980 BFGS: 2035 19:29:14 -2710.712500 14.937141 BFGS: 2036 19:29:16 -2710.828209 15.026726 BFGS: 2037 19:29:17 -2710.945616 15.103074 BFGS: 2038 19:29:19 -2711.063909 15.241987 BFGS: 2039 19:29:21 -2711.183472 15.494949 BFGS: 2040 19:29:22 -2711.304378 15.739250 BFGS: 2041 19:29:22 -2711.426597 15.982289 BFGS: 2042 19:29:23 -2711.550638 16.207524 BFGS: 2043 19:29:24 -2711.677398 16.432002 BFGS: 2044 19:29:25 -2711.806571 16.631750 BFGS: 2045 19:29:27 -2711.939259 16.831640 BFGS: 2046 19:29:28 -2712.077356 17.004505 BFGS: 2047 19:29:29 -2712.224031 17.173073 BFGS: 2048 19:29:30 -2712.382178 17.299555 BFGS: 2049 19:29:30 -2712.556782 17.423370 BFGS: 2050 19:29:31 -2712.751575 17.485047 BFGS: 2051 19:29:32 -2712.975884 17.545112 BFGS: 2052 19:29:32 -2713.238225 17.512864 BFGS: 2053 19:29:33 -2713.546959 17.483276 BFGS: 2054 19:29:34 -2713.908996 17.330834 BFGS: 2055 19:29:35 -2714.338297 17.183761 BFGS: 2056 19:29:36 -2714.837967 16.893772 BFGS: 2057 19:29:38 -2715.407205 16.619851 BFGS: 2058 19:29:38 -2716.039332 16.218234 BFGS: 2059 19:29:39 -2716.735454 15.848086 BFGS: 2060 19:29:40 -2717.490893 15.381213 BFGS: 2061 19:29:41 -2718.300463 14.950829 BFGS: 2062 19:29:43 -2719.173150 14.451563 BFGS: 2063 19:29:44 -2720.114400 13.989366 BFGS: 2064 19:29:45 -2721.189601 13.435068 BFGS: 2065 19:29:45 -2722.452947 13.500389 BFGS: 2066 19:29:47 -2724.136848 13.856282 BFGS: 2067 19:29:48 -2726.073540 16.189675 BFGS: 2068 19:29:49 -2727.284368 16.614906 BFGS: 2069 19:29:50 -2728.385940 16.771624 BFGS: 2070 19:29:51 -2729.365974 16.454607 BFGS: 2071 19:29:53 -2730.387839 16.344460 BFGS: 2072 19:29:54 -2731.295243 15.808416 BFGS: 2073 19:29:55 -2732.252375 15.458038 BFGS: 2074 19:29:56 -2733.089519 14.780767 BFGS: 2075 19:29:56 -2733.959402 14.177210 BFGS: 2076 19:29:57 -2734.699634 13.285303 BFGS: 2077 19:29:58 -2735.496303 12.384969 BFGS: 2078 19:29:58 -2736.145307 11.064102 BFGS: 2079 19:29:58 -2736.820875 10.644249 BFGS: 2080 19:30:00 -2737.542660 10.230937 BFGS: 2081 19:30:01 -2737.968428 9.822283 BFGS: 2082 19:30:01 -2738.436412 9.384795 BFGS: 2083 19:30:02 -2738.831964 8.957729 BFGS: 2084 19:30:03 -2739.200911 8.593544 BFGS: 2085 19:30:05 -2739.492184 8.322981 BFGS: 2086 19:30:07 -2739.755864 8.416855 BFGS: 2087 19:30:09 -2739.969964 8.354917 BFGS: 2088 19:30:11 -2740.370938 8.294115 BFGS: 2089 19:30:12 -2741.029650 7.953204 BFGS: 2090 19:30:13 -2741.592639 7.636831 BFGS: 2091 19:30:14 -2742.085260 7.294167 BFGS: 2092 19:30:15 -2742.621004 6.861245 BFGS: 2093 19:30:16 -2743.180606 6.666489 BFGS: 2094 19:30:17 -2743.835204 6.569618 BFGS: 2095 19:30:18 -2744.593151 6.630252 BFGS: 2096 19:30:19 -2745.638176 7.440047 BFGS: 2097 19:30:20 -2746.594705 8.538810 BFGS: 2098 19:30:21 -2747.017278 8.721652 BFGS: 2099 19:30:22 -2747.360260 8.767254 BFGS: 2100 19:30:23 -2747.657344 8.773494 BFGS: 2101 19:30:25 -2747.934904 8.773291 BFGS: 2102 19:30:27 -2748.192345 8.770157 BFGS: 2103 19:30:27 -2748.437435 8.767717 BFGS: 2104 19:30:29 -2748.669774 8.770098 BFGS: 2105 19:30:29 -2748.892003 8.768445 BFGS: 2106 19:30:30 -2749.103264 8.766599 BFGS: 2107 19:30:32 -2749.305665 8.764365 BFGS: 2108 19:30:32 -2749.498651 8.757919 BFGS: 2109 19:30:33 -2749.684120 8.747195 BFGS: 2110 19:30:33 -2749.861547 8.732855 BFGS: 2111 19:30:34 -2750.031839 8.710739 BFGS: 2112 19:30:35 -2750.196923 8.682155 BFGS: 2113 19:30:37 -2750.357206 8.733697 BFGS: 2114 19:30:38 -2750.514763 8.779104 BFGS: 2115 19:30:39 -2750.671643 8.817108 BFGS: 2116 19:30:40 -2750.832460 8.844577 BFGS: 2117 19:30:41 -2750.999691 8.855678 BFGS: 2118 19:30:42 -2751.180975 8.847323 BFGS: 2119 19:30:43 -2751.382903 8.813409 BFGS: 2120 19:30:44 -2751.618920 8.736856 BFGS: 2121 19:30:45 -2751.906390 8.607913 BFGS: 2122 19:30:47 -2752.279766 8.382528 BFGS: 2123 19:30:48 -2752.819126 7.962684 BFGS: 2124 19:30:50 -2753.823201 7.557601 BFGS: 2125 19:30:50 -2754.467726 7.396748 BFGS: 2126 19:30:52 -2754.844313 7.290452 BFGS: 2127 19:30:54 -2755.175933 7.142093 BFGS: 2128 19:30:55 -2755.475852 7.020740 BFGS: 2129 19:30:57 -2755.756423 6.857124 BFGS: 2130 19:30:59 -2756.011492 6.719390 BFGS: 2131 19:31:00 -2756.245771 6.544772 BFGS: 2132 19:31:02 -2756.451932 6.398820 BFGS: 2133 19:31:03 -2756.637662 6.216765 BFGS: 2134 19:31:04 -2756.797503 6.063579 BFGS: 2135 19:31:05 -2756.935157 5.865299 BFGS: 2136 19:31:07 -2757.047056 5.707879 BFGS: 2137 19:31:07 -2757.137213 5.498579 BFGS: 2138 19:31:09 -2757.203773 5.530519 BFGS: 2139 19:31:10 -2757.252110 5.590534 BFGS: 2140 19:31:11 -2757.284789 5.641188 BFGS: 2141 19:31:14 -2757.307122 5.657533 BFGS: 2142 19:31:15 -2757.347763 5.622053 BFGS: 2143 19:31:17 -2757.396684 5.499525 BFGS: 2144 19:31:18 -2757.441175 5.305608 BFGS: 2145 19:31:18 -2757.469489 5.177210 BFGS: 2146 19:31:19 -2757.497705 5.101632 BFGS: 2147 19:31:21 -2757.555736 5.015045 BFGS: 2148 19:31:21 -2757.658824 4.906210 BFGS: 2149 19:31:23 -2757.846503 4.738278 BFGS: 2150 19:31:25 -2758.206958 4.451420 BFGS: 2151 19:31:27 -2758.824865 5.082461 BFGS: 2152 19:31:29 -2759.478633 5.262719 BFGS: 2153 19:31:30 -2760.085855 5.133908 BFGS: 2154 19:31:31 -2760.767426 4.772500 BFGS: 2155 19:31:32 -2761.432644 4.268504 BFGS: 2156 19:31:33 -2761.820306 3.805346 BFGS: 2157 19:31:34 -2762.016787 3.539498 BFGS: 2158 19:31:35 -2762.123966 3.412495 BFGS: 2159 19:31:36 -2762.198136 3.392347 BFGS: 2160 19:31:36 -2762.261383 3.400980 BFGS: 2161 19:31:37 -2762.319007 3.444647 BFGS: 2162 19:31:39 -2762.375303 3.512319 BFGS: 2163 19:31:41 -2762.412243 3.522803 BFGS: 2164 19:31:42 -2762.452862 3.496908 BFGS: 2165 19:31:42 -2762.471748 3.419197 BFGS: 2166 19:31:43 -2762.485613 3.327702 BFGS: 2167 19:31:44 -2762.491956 3.256090 BFGS: 2168 19:31:45 -2762.497313 3.200713 BFGS: 2169 19:31:45 -2762.499606 3.192184 BFGS: 2170 19:31:46 -2762.501549 3.220575 BFGS: 2171 19:31:48 -2762.502358 3.246558 BFGS: 2172 19:31:49 -2762.502946 3.282281 BFGS: 2173 19:31:51 -2762.503161 3.293390 BFGS: 2174 19:31:52 -2762.503314 3.302781 BFGS: 2175 19:31:53 -2762.503346 3.301052 BFGS: 2176 19:31:54 -2762.503377 3.295393 BFGS: 2177 19:31:55 -2762.503380 3.294209 BFGS: 2178 19:31:57 -2762.503386 3.293197 BFGS: 2179 19:31:59 -2762.503392 3.293164 BFGS: 2180 19:31:59 -2762.503410 3.294006 BFGS: 2181 19:32:00 -2762.503447 3.295845 BFGS: 2182 19:32:01 -2762.503542 3.299744 BFGS: 2183 19:32:03 -2762.503773 3.306510 BFGS: 2184 19:32:03 -2762.504352 3.318100 BFGS: 2185 19:32:04 -2762.505794 3.336768 BFGS: 2186 19:32:05 -2762.509411 3.365845 BFGS: 2187 19:32:07 -2762.518469 3.408387 BFGS: 2188 19:32:08 -2762.541074 3.464671 BFGS: 2189 19:32:09 -2762.596650 3.522182 BFGS: 2190 19:32:10 -2762.727776 3.530693 BFGS: 2191 19:32:11 -2762.991232 3.370899 BFGS: 2192 19:32:13 -2763.245714 3.109034 BFGS: 2193 19:32:14 -2763.505435 2.792477 BFGS: 2194 19:32:16 -2763.757939 2.445567 BFGS: 2195 19:32:17 -2763.985846 2.074492 BFGS: 2196 19:32:18 -2764.170503 1.694103 BFGS: 2197 19:32:18 -2764.296233 1.298759 BFGS: 2198 19:32:19 -2764.348964 1.082476 BFGS: 2199 19:32:19 -2764.350247 1.027187 BFGS: 2200 19:32:20 -2764.350756 0.977683 BFGS: 2201 19:32:21 -2764.351017 0.949286 BFGS: 2202 19:32:23 -2764.351168 0.935928 BFGS: 2203 19:32:24 -2764.351255 0.937720 BFGS: 2204 19:32:24 -2764.351318 0.945062 BFGS: 2205 19:32:25 -2764.351344 0.948939 BFGS: 2206 19:32:27 -2764.351357 0.952909 BFGS: 2207 19:32:28 -2764.351361 0.952271 BFGS: 2208 19:32:29 -2764.351365 0.949634 BFGS: 2209 19:32:30 -2764.351366 0.948103 BFGS: 2210 19:32:30 -2764.351369 0.944885 BFGS: 2211 19:32:32 -2764.351373 0.941708 BFGS: 2212 19:32:33 -2764.351386 0.935576 BFGS: 2213 19:32:34 -2764.351417 0.926469 BFGS: 2214 19:32:36 -2764.351499 0.911163 BFGS: 2215 19:32:37 -2764.351708 0.886949 BFGS: 2216 19:32:40 -2764.352247 0.869749 BFGS: 2217 19:32:41 -2764.353626 0.870535 BFGS: 2218 19:32:42 -2764.357127 0.876182 BFGS: 2219 19:32:43 -2764.365774 0.877190 BFGS: 2220 19:32:45 -2764.385742 0.832314 BFGS: 2221 19:32:45 -2764.424794 0.677904 BFGS: 2222 19:32:46 -2764.476899 0.561752 BFGS: 2223 19:32:47 -2764.515675 0.364855 BFGS: 2224 19:32:47 -2764.527980 0.112712 BFGS: 2225 19:32:49 -2764.529186 0.049718 BFGS: 2226 19:32:49 -2764.529270 0.041406 BFGS: 2227 19:32:49 -2764.529282 0.037558 BFGS: 2228 19:32:50 -2764.529285 0.037000 BFGS: 2229 19:32:50 -2764.529286 0.037179 BFGS: 2230 19:32:51 -2764.529287 0.038001 BFGS: 2231 19:32:52 -2764.529287 0.038066 BFGS: 2232 19:32:52 -2764.529288 0.038674 BFGS: 2233 19:32:53 -2764.529289 0.039289 BFGS: 2234 19:32:54 -2764.529294 0.044886 BFGS: 2235 19:32:55 -2764.529305 0.053975 BFGS: 2236 19:32:56 -2764.529333 0.068908 BFGS: 2237 19:32:57 -2764.529399 0.089532 BFGS: 2238 19:32:58 -2764.529539 0.109750 BFGS: 2239 19:32:59 -2764.529764 0.108736 BFGS: 2240 19:33:00 -2764.529973 0.067408 BFGS: 2241 19:33:01 -2764.530057 0.018061 BFGS: 2242 19:33:02 -2764.530069 0.002471 BFGS: 2243 19:33:04 -2764.530069 0.001579 BFGS: 2244 19:33:06 -2764.530069 0.000813 BFGS: 2245 19:33:08 -2764.530069 0.000125 BFGS: 2246 19:33:09 -2764.530069 0.000028 BFGS: 2247 19:33:12 -2764.530069 0.000010 BFGS: 2248 19:33:13 -2764.530069 0.000003 BFGS: 2249 19:33:14 -2764.530069 0.000001 BFGS: 2250 19:33:16 -2764.530069 0.000000 BFGS: 2251 19:33:18 -2764.530069 0.000000 BFGS: 2252 19:33:19 -2764.530069 0.000000 BFGS: 2253 19:33:21 -2764.530069 0.000000 BFGS: 2254 19:33:23 -2764.530069 0.000000 BFGS: 2255 19:33:25 -2764.530069 0.000000 Minimization converged after 2255 steps. Maximum force component: 1.1196392422246385e-08 eV/Angstrom Maximum stress component: 4.666442015854279e-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', '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 = [[7.20300848e-02 0.00000000e+00 4.17301739e-31] [9.27969915e-01 0.00000000e+00 1.37325009e-32] [5.72030085e-01 5.00000000e-01 3.15736137e-31] [4.27969915e-01 5.00000000e-01 2.96329957e-32] [4.27299147e-01 1.76324153e-35 2.21496197e-33] [5.72700853e-01 0.00000000e+00 8.54532058e-32] [9.27299147e-01 5.00000000e-01 0.00000000e+00] [7.27008531e-02 5.00000000e-01 1.26096142e-31] [1.74337224e-16 2.76943431e-01 5.00000000e-01] [1.74337224e-16 7.23056569e-01 5.00000000e-01] [5.00000000e-01 7.76943431e-01 5.00000000e-01] [5.00000000e-01 2.23056569e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 9.84765083e-01] [7.50000000e-01 7.50000000e-01 9.84765083e-01] [7.50000000e-01 2.50000000e-01 1.52349172e-02] [2.50000000e-01 7.50000000e-01 1.52349172e-02] [7.41954938e-01 8.11698525e-01 6.83170780e-01] [2.58045062e-01 1.88301475e-01 6.83170780e-01] [2.58045062e-01 8.11698525e-01 3.16829220e-01] [7.41954938e-01 1.88301475e-01 3.16829220e-01] [2.41954938e-01 3.11698525e-01 6.83170780e-01] [7.58045062e-01 6.88301475e-01 6.83170780e-01] [7.58045062e-01 3.11698525e-01 3.16829220e-01] [2.41954938e-01 6.88301475e-01 3.16829220e-01] [6.24015447e-01 7.38286096e-01 6.65025631e-01] [3.75984553e-01 2.61713904e-01 6.65025631e-01] [3.75984553e-01 7.38286096e-01 3.34974369e-01] [6.24015447e-01 2.61713904e-01 3.34974369e-01] [1.24015447e-01 2.38286096e-01 6.65025631e-01] [8.75984553e-01 7.61713904e-01 6.65025631e-01] [8.75984553e-01 2.38286096e-01 3.34974369e-01] [1.24015447e-01 7.61713904e-01 3.34974369e-01] [6.60570837e-01 6.52005161e-01 9.19635301e-01] [3.39429163e-01 3.47994839e-01 9.19635301e-01] [3.39429163e-01 6.52005161e-01 8.03646987e-02] [6.60570837e-01 3.47994839e-01 8.03646987e-02] [1.60570837e-01 1.52005161e-01 9.19635301e-01] [8.39429163e-01 8.47994839e-01 9.19635301e-01] [8.39429163e-01 1.52005161e-01 8.03646987e-02] [1.60570837e-01 8.47994839e-01 8.03646987e-02] [6.50675250e-01 6.13553388e-01 5.94721306e-01] [3.49324750e-01 3.86446612e-01 5.94721306e-01] [3.49324750e-01 6.13553388e-01 4.05278694e-01] [6.50675250e-01 3.86446612e-01 4.05278694e-01] [1.50675250e-01 1.13553388e-01 5.94721306e-01] [8.49324750e-01 8.86446612e-01 5.94721306e-01] [8.49324750e-01 1.13553388e-01 4.05278694e-01] [1.50675250e-01 8.86446612e-01 4.05278694e-01] [5.68746544e-01 5.14716914e-01 6.60506521e-01] [4.31253456e-01 4.85283086e-01 6.60506521e-01] [4.31253456e-01 5.14716914e-01 3.39493479e-01] [5.68746544e-01 4.85283086e-01 3.39493479e-01] [6.87465442e-02 1.47169137e-02 6.60506521e-01] [9.31253456e-01 9.85283086e-01 6.60506521e-01] [9.31253456e-01 1.47169137e-02 3.39493479e-01] [6.87465442e-02 9.85283086e-01 3.39493479e-01] [1.99785168e-01 2.06247446e-01 3.71162747e-01] [8.00214832e-01 7.93752554e-01 3.71162747e-01] [8.00214832e-01 2.06247446e-01 6.28837253e-01] [1.99785168e-01 7.93752554e-01 6.28837253e-01] [6.99785168e-01 7.06247446e-01 3.71162747e-01] [3.00214832e-01 2.93752554e-01 3.71162747e-01] [3.00214832e-01 7.06247446e-01 6.28837253e-01] [6.99785168e-01 2.93752554e-01 6.28837253e-01] [6.01159947e-01 8.26654731e-01 1.26835903e-01] [3.98840053e-01 1.73345269e-01 1.26835903e-01] [3.98840053e-01 8.26654731e-01 8.73164097e-01] [6.01159947e-01 1.73345269e-01 8.73164097e-01] [1.01159947e-01 3.26654731e-01 1.26835903e-01] [8.98840053e-01 6.73345269e-01 1.26835903e-01] [8.98840053e-01 3.26654731e-01 8.73164097e-01] [1.01159947e-01 6.73345269e-01 8.73164097e-01] [5.32397725e-01 6.43358424e-01 2.48157904e-01] [4.67602275e-01 3.56641576e-01 2.48157904e-01] [4.67602275e-01 6.43358424e-01 7.51842096e-01] [5.32397725e-01 3.56641576e-01 7.51842096e-01] [3.23977249e-02 1.43358424e-01 2.48157904e-01] [9.67602275e-01 8.56641576e-01 2.48157904e-01] [9.67602275e-01 1.43358424e-01 7.51842096e-01] [3.23977249e-02 8.56641576e-01 7.51842096e-01] [2.34968755e-01 4.27440817e-02 2.41478193e-01] [7.65031245e-01 9.57255918e-01 2.41478193e-01] [7.65031245e-01 4.27440817e-02 7.58521807e-01] [2.34968755e-01 9.57255918e-01 7.58521807e-01] [7.34968755e-01 5.42744082e-01 2.41478193e-01] [2.65031245e-01 4.57255918e-01 2.41478193e-01] [2.65031245e-01 5.42744082e-01 7.58521807e-01] [7.34968755e-01 4.57255918e-01 7.58521807e-01] [4.01333355e-01 8.92504814e-02 6.31811220e-01] [5.98666645e-01 9.10749519e-01 6.31811220e-01] [5.98666645e-01 8.92504814e-02 3.68188780e-01] [4.01333355e-01 9.10749519e-01 3.68188780e-01] [9.01333355e-01 5.89250481e-01 6.31811220e-01] [9.86666447e-02 4.10749519e-01 6.31811220e-01] [9.86666447e-02 5.89250481e-01 3.68188780e-01] [9.01333355e-01 4.10749519e-01 3.68188780e-01]] cellpar = Cell([9.039173322157874, 10.152710215113876, 3.7613977861739003]) forces = [[-8.24255891e-10 0.00000000e+00 1.89902058e-28] [ 8.24255891e-10 0.00000000e+00 1.89902058e-28] [-8.24255891e-10 0.00000000e+00 -1.89902058e-28] [ 8.24255891e-10 0.00000000e+00 -1.89902058e-28] [-3.55488429e-11 0.00000000e+00 0.00000000e+00] [ 3.55488429e-11 0.00000000e+00 0.00000000e+00] [-3.55488429e-11 -8.00907617e-30 0.00000000e+00] [ 3.55488429e-11 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 6.23306126e-09 0.00000000e+00] [ 0.00000000e+00 -6.23306126e-09 -9.49510292e-29] [ 0.00000000e+00 6.23306126e-09 -2.37377573e-29] [-1.15873070e-29 -6.23306126e-09 -4.74755146e-29] [ 0.00000000e+00 -1.28145219e-28 -6.55634082e-09] [ 0.00000000e+00 -5.12580875e-28 -6.55634082e-09] [-2.85226018e-29 -2.24254133e-28 6.55634082e-09] [ 0.00000000e+00 -2.56290437e-28 6.55634082e-09] [ 3.09045512e-09 -1.11963924e-08 6.78720301e-09] [-3.09045512e-09 1.11963924e-08 6.78720301e-09] [-3.09045512e-09 -1.11963924e-08 -6.78720301e-09] [ 3.09045512e-09 1.11963924e-08 -6.78720301e-09] [ 3.09045512e-09 -1.11963924e-08 6.78720301e-09] [-3.09045512e-09 1.11963924e-08 6.78720301e-09] [-3.09045512e-09 -1.11963924e-08 -6.78720301e-09] [ 3.09045512e-09 1.11963924e-08 -6.78720301e-09] [-3.92872261e-09 3.23963105e-09 9.36702700e-12] [ 3.92872261e-09 -3.23963105e-09 9.36702700e-12] [ 3.92872261e-09 3.23963105e-09 -9.36702700e-12] [-3.92872261e-09 -3.23963105e-09 -9.36702700e-12] [-3.92872261e-09 3.23963105e-09 9.36702700e-12] [ 3.92872261e-09 -3.23963105e-09 9.36702700e-12] [ 3.92872261e-09 3.23963105e-09 -9.36702700e-12] [-3.92872261e-09 -3.23963105e-09 -9.36702700e-12] [ 2.40412996e-09 1.41903130e-09 -5.85313932e-09] [-2.40412996e-09 -1.41903130e-09 -5.85313932e-09] [-2.40412996e-09 1.41903130e-09 5.85313932e-09] [ 2.40412996e-09 -1.41903130e-09 5.85313932e-09] [ 2.40412996e-09 1.41903130e-09 -5.85313932e-09] [-2.40412996e-09 -1.41903130e-09 -5.85313932e-09] [-2.40412996e-09 1.41903130e-09 5.85313932e-09] [ 2.40412996e-09 -1.41903130e-09 5.85313932e-09] [-1.50194673e-09 3.20549016e-09 8.48839944e-10] [ 1.50194673e-09 -3.20549016e-09 8.48839944e-10] [ 1.50194673e-09 3.20549016e-09 -8.48839944e-10] [-1.50194673e-09 -3.20549016e-09 -8.48839944e-10] [-1.50194673e-09 3.20549016e-09 8.48839944e-10] [ 1.50194673e-09 -3.20549016e-09 8.48839944e-10] [ 1.50194673e-09 3.20549016e-09 -8.48839944e-10] [-1.50194673e-09 -3.20549016e-09 -8.48839944e-10] [ 1.63821165e-09 -1.05338506e-09 4.66198477e-09] [-1.63821165e-09 1.05338506e-09 4.66198477e-09] [-1.63821165e-09 -1.05338506e-09 -4.66198477e-09] [ 1.63821165e-09 1.05338506e-09 -4.66198477e-09] [ 1.63821165e-09 -1.05338506e-09 4.66198477e-09] [-1.63821165e-09 1.05338506e-09 4.66198477e-09] [-1.63821165e-09 -1.05338506e-09 -4.66198477e-09] [ 1.63821165e-09 1.05338506e-09 -4.66198477e-09] [ 1.09206787e-09 2.87837118e-10 1.36628844e-09] [-1.09206787e-09 -2.87837118e-10 1.36628844e-09] [-1.09206787e-09 2.87837118e-10 -1.36628844e-09] [ 1.09206787e-09 -2.87837118e-10 -1.36628844e-09] [ 1.09206787e-09 2.87837118e-10 1.36628844e-09] [-1.09206787e-09 -2.87837118e-10 1.36628844e-09] [-1.09206787e-09 2.87837118e-10 -1.36628844e-09] [ 1.09206787e-09 -2.87837118e-10 -1.36628844e-09] [ 2.61803463e-09 -2.21596247e-09 1.31829715e-09] [-2.61803463e-09 2.21596247e-09 1.31829715e-09] [-2.61803463e-09 -2.21596247e-09 -1.31829715e-09] [ 2.61803463e-09 2.21596247e-09 -1.31829715e-09] [ 2.61803463e-09 -2.21596247e-09 1.31829715e-09] [-2.61803463e-09 2.21596247e-09 1.31829715e-09] [-2.61803463e-09 -2.21596247e-09 -1.31829715e-09] [ 2.61803463e-09 2.21596247e-09 -1.31829715e-09] [ 1.17039419e-09 -3.27021420e-09 -6.75141484e-09] [-1.17039419e-09 3.27021420e-09 -6.75141484e-09] [-1.17039419e-09 -3.27021420e-09 6.75141484e-09] [ 1.17039419e-09 3.27021420e-09 6.75141484e-09] [ 1.17039419e-09 -3.27021420e-09 -6.75141484e-09] [-1.17039419e-09 3.27021420e-09 -6.75141484e-09] [-1.17039419e-09 -3.27021420e-09 6.75141484e-09] [ 1.17039419e-09 3.27021420e-09 6.75141484e-09] [ 4.92557481e-09 -1.03567674e-09 -1.47202014e-09] [-4.92557481e-09 1.03567674e-09 -1.47202014e-09] [-4.92557481e-09 -1.03567674e-09 1.47202014e-09] [ 4.92557481e-09 1.03567674e-09 1.47202014e-09] [ 4.92557481e-09 -1.03567674e-09 -1.47202014e-09] [-4.92557481e-09 1.03567674e-09 -1.47202014e-09] [-4.92557481e-09 -1.03567674e-09 1.47202014e-09] [ 4.92557481e-09 1.03567674e-09 1.47202014e-09] [-2.17388030e-09 3.78999355e-09 -6.69188133e-09] [ 2.17388030e-09 -3.78999355e-09 -6.69188133e-09] [ 2.17388030e-09 3.78999355e-09 6.69188133e-09] [-2.17388030e-09 -3.78999355e-09 6.69188133e-09] [-2.17388030e-09 3.78999355e-09 -6.69188133e-09] [ 2.17388030e-09 -3.78999355e-09 -6.69188133e-09] [ 2.17388030e-09 3.78999355e-09 6.69188133e-09] [-2.17388030e-09 -3.78999355e-09 6.69188133e-09]] stress = [-4.66644202e-10 -3.99718538e-10 -3.01656257e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -28.797188221340065 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0