element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_d3e_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.495835', '0.43159045', '0.020579551', '0.68021076', '0.53326218', '0.13879863', '0.97185949', '0.5430304'] 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 = [[0.5 0. 0. ] [0.22942045 0. 0.25 ] [0.56978924 0. 0.25 ] [0.71673782 0. 0.25 ] [0.25423579 0.34153244 0.38456284]] spacegroup = 167 cell = [[18.4958, 0, 0], [-9.2479, 16.017832663316, 0], [0, 0, 7.9826]] ========================================= Step Time Energy fmax BFGS: 0 13:21:13 -541.380692 56.6514 BFGS: 1 13:21:14 -634.281333 34.9138 BFGS: 2 13:21:14 -667.693889 29.3499 BFGS: 3 13:21:14 -710.154563 16.4083 BFGS: 4 13:21:15 -731.082700 11.6907 BFGS: 5 13:21:15 -747.815169 8.4386 BFGS: 6 13:21:15 -759.339395 5.1364 BFGS: 7 13:21:15 -765.416839 2.0681 BFGS: 8 13:21:16 -767.049632 2.4894 BFGS: 9 13:21:16 -767.562459 2.6830 BFGS: 10 13:21:16 -768.152228 2.8278 BFGS: 11 13:21:17 -768.767875 3.0858 BFGS: 12 13:21:17 -769.400949 3.6468 BFGS: 13 13:21:17 -770.040996 4.2067 BFGS: 14 13:21:17 -770.684512 4.7604 BFGS: 15 13:21:18 -771.329119 5.3117 BFGS: 16 13:21:18 -771.971765 5.8549 BFGS: 17 13:21:18 -772.613741 6.3895 BFGS: 18 13:21:18 -773.255745 6.9138 BFGS: 19 13:21:19 -773.897809 7.4283 BFGS: 20 13:21:19 -774.541099 7.9278 BFGS: 21 13:21:19 -775.182957 8.4101 BFGS: 22 13:21:19 -775.824435 8.8737 BFGS: 23 13:21:20 -776.466506 9.3144 BFGS: 24 13:21:20 -777.117182 9.7688 BFGS: 25 13:21:20 -777.792509 10.2407 BFGS: 26 13:21:21 -778.525092 10.7345 BFGS: 27 13:21:21 -779.371204 11.2595 BFGS: 28 13:21:21 -780.423824 11.8196 BFGS: 29 13:21:22 -781.867115 12.4187 BFGS: 30 13:21:22 -784.093361 13.0425 BFGS: 31 13:21:22 -787.281735 13.5389 BFGS: 32 13:21:23 -791.193928 13.8140 BFGS: 33 13:21:23 -795.928874 13.8956 BFGS: 34 13:21:23 -801.557565 13.8056 BFGS: 35 13:21:24 -808.120640 13.5684 BFGS: 36 13:21:24 -815.621925 13.2068 BFGS: 37 13:21:24 -824.036380 12.7480 BFGS: 38 13:21:24 -833.307883 12.2172 BFGS: 39 13:21:25 -843.346623 11.6384 BFGS: 40 13:21:25 -854.025950 11.0209 BFGS: 41 13:21:25 -865.197015 10.3624 BFGS: 42 13:21:26 -876.897059 9.7499 BFGS: 43 13:21:26 -888.440814 9.0783 BFGS: 44 13:21:26 -897.560500 8.5503 BFGS: 45 13:21:27 -904.768059 8.4402 BFGS: 46 13:21:27 -910.560757 8.2701 BFGS: 47 13:21:27 -915.313891 8.0710 BFGS: 48 13:21:28 -919.295770 7.8691 BFGS: 49 13:21:28 -922.695264 7.6556 BFGS: 50 13:21:28 -925.665789 7.4415 BFGS: 51 13:21:28 -928.337142 7.2231 BFGS: 52 13:21:29 -930.781080 7.0014 BFGS: 53 13:21:29 -933.062863 6.7739 BFGS: 54 13:21:29 -935.247633 6.5383 BFGS: 55 13:21:30 -937.404573 6.2832 BFGS: 56 13:21:30 -939.588287 6.0057 BFGS: 57 13:21:31 -941.870749 5.6979 BFGS: 58 13:21:31 -944.493325 5.3214 BFGS: 59 13:21:31 -947.800216 4.8383 BFGS: 60 13:21:32 -952.135904 5.1522 BFGS: 61 13:21:32 -957.588093 6.8957 BFGS: 62 13:21:32 -964.594580 8.7031 BFGS: 63 13:21:32 -974.485410 10.6326 BFGS: 64 13:21:33 -987.644380 12.4817 BFGS: 65 13:21:33 -1001.998660 13.9608 BFGS: 66 13:21:33 -1007.650824 14.8427 BFGS: 67 13:21:34 -1015.653662 14.5027 BFGS: 68 13:21:34 -1018.285684 14.1646 BFGS: 69 13:21:34 -1019.697200 13.7479 BFGS: 70 13:21:34 -1020.681821 13.3359 BFGS: 71 13:21:35 -1021.363060 12.9645 BFGS: 72 13:21:35 -1021.926275 12.6718 BFGS: 73 13:21:36 -1022.477602 12.4406 BFGS: 74 13:21:36 -1023.053271 12.2466 BFGS: 75 13:21:36 -1023.657712 12.0683 BFGS: 76 13:21:36 -1024.288554 11.8913 BFGS: 77 13:21:37 -1024.936098 11.7045 BFGS: 78 13:21:37 -1025.654229 11.5197 BFGS: 79 13:21:37 -1026.481573 11.3396 BFGS: 80 13:21:38 -1027.442481 11.1636 BFGS: 81 13:21:38 -1028.552027 10.9797 BFGS: 82 13:21:38 -1029.813939 10.7802 BFGS: 83 13:21:38 -1031.223644 10.5523 BFGS: 84 13:21:39 -1032.774972 10.2890 BFGS: 85 13:21:39 -1034.463207 9.9829 BFGS: 86 13:21:39 -1036.284421 9.6274 BFGS: 87 13:21:39 -1038.236630 9.2188 BFGS: 88 13:21:39 -1040.321773 8.7495 BFGS: 89 13:21:39 -1042.544983 8.2164 BFGS: 90 13:21:40 -1044.922629 7.6068 BFGS: 91 13:21:40 -1047.487223 6.9099 BFGS: 92 13:21:40 -1050.340451 7.1511 BFGS: 93 13:21:40 -1053.541931 7.9867 BFGS: 94 13:21:41 -1056.694707 8.8198 BFGS: 95 13:21:41 -1059.758657 9.6339 BFGS: 96 13:21:41 -1062.710373 10.4197 BFGS: 97 13:21:41 -1065.515183 11.1530 BFGS: 98 13:21:41 -1068.136994 11.8270 BFGS: 99 13:21:41 -1070.540126 12.4193 BFGS: 100 13:21:42 -1072.386293 12.8576 BFGS: 101 13:21:42 -1073.814067 13.1671 BFGS: 102 13:21:42 -1074.965027 13.3822 BFGS: 103 13:21:42 -1075.950701 13.5312 BFGS: 104 13:21:42 -1076.852300 13.6321 BFGS: 105 13:21:43 -1077.721868 13.7078 BFGS: 106 13:21:43 -1078.591802 13.7656 BFGS: 107 13:21:43 -1079.479579 13.8129 BFGS: 108 13:21:43 -1080.392267 13.8544 BFGS: 109 13:21:44 -1081.329567 13.8932 BFGS: 110 13:21:44 -1082.286899 13.9324 BFGS: 111 13:21:44 -1083.251145 13.9711 BFGS: 112 13:21:44 -1084.217312 14.0101 BFGS: 113 13:21:44 -1085.183040 14.0488 BFGS: 114 13:21:45 -1086.146363 14.0933 BFGS: 115 13:21:45 -1087.104525 14.1305 BFGS: 116 13:21:45 -1088.055810 14.1666 BFGS: 117 13:21:45 -1088.998157 14.1935 BFGS: 118 13:21:45 -1089.931117 14.2272 BFGS: 119 13:21:46 -1090.851417 14.2589 BFGS: 120 13:21:46 -1091.757933 14.2887 BFGS: 121 13:21:46 -1092.649713 14.3164 BFGS: 122 13:21:46 -1093.527128 14.3435 BFGS: 123 13:21:47 -1094.390604 14.3668 BFGS: 124 13:21:47 -1095.237974 14.3880 BFGS: 125 13:21:47 -1096.069269 14.4069 BFGS: 126 13:21:47 -1096.884731 14.4235 BFGS: 127 13:21:47 -1097.685115 14.4379 BFGS: 128 13:21:48 -1098.471331 14.4503 BFGS: 129 13:21:48 -1099.243176 14.4604 BFGS: 130 13:21:48 -1100.001512 14.4685 BFGS: 131 13:21:48 -1100.747177 14.4745 BFGS: 132 13:21:48 -1101.481002 14.4788 BFGS: 133 13:21:48 -1102.203856 14.4812 BFGS: 134 13:21:49 -1102.916586 14.4820 BFGS: 135 13:21:49 -1103.620049 14.4812 BFGS: 136 13:21:49 -1104.315410 14.4761 BFGS: 137 13:21:49 -1105.003734 14.4727 BFGS: 138 13:21:50 -1105.685094 14.4678 BFGS: 139 13:21:50 -1106.360240 14.4618 BFGS: 140 13:21:50 -1107.029900 14.4546 BFGS: 141 13:21:50 -1107.694724 14.4464 BFGS: 142 13:21:50 -1108.355362 14.4372 BFGS: 143 13:21:51 -1109.012388 14.4271 BFGS: 144 13:21:51 -1109.666376 14.4162 BFGS: 145 13:21:51 -1110.317831 14.4045 BFGS: 146 13:21:51 -1110.967255 14.3921 BFGS: 147 13:21:52 -1111.615088 14.3791 BFGS: 148 13:21:52 -1112.261768 14.3654 BFGS: 149 13:21:52 -1112.907675 14.3512 BFGS: 150 13:21:53 -1113.553189 14.3364 BFGS: 151 13:21:53 -1114.199635 14.3224 BFGS: 152 13:21:53 -1114.845890 14.3067 BFGS: 153 13:21:53 -1115.492765 14.2904 BFGS: 154 13:21:54 -1116.140294 14.2740 BFGS: 155 13:21:54 -1116.788954 14.2569 BFGS: 156 13:21:54 -1117.438749 14.2398 BFGS: 157 13:21:54 -1118.090126 14.2220 BFGS: 158 13:21:55 -1118.743333 14.2112 BFGS: 159 13:21:55 -1119.398656 14.1930 BFGS: 160 13:21:55 -1120.055783 14.1747 BFGS: 161 13:21:55 -1120.715179 14.1558 BFGS: 162 13:21:56 -1121.376703 14.1370 BFGS: 163 13:21:56 -1122.040768 14.1176 BFGS: 164 13:21:56 -1122.707299 14.1026 BFGS: 165 13:21:56 -1123.376713 14.0825 BFGS: 166 13:21:57 -1124.048663 14.0630 BFGS: 167 13:21:57 -1124.723570 14.0427 BFGS: 168 13:21:57 -1125.401099 14.0228 BFGS: 169 13:21:57 -1126.081714 14.0021 BFGS: 170 13:21:58 -1126.765047 13.9820 BFGS: 171 13:21:58 -1127.451556 13.9610 BFGS: 172 13:21:58 -1128.140849 13.9406 BFGS: 173 13:21:59 -1128.833369 13.9194 BFGS: 174 13:21:59 -1129.528715 13.8988 BFGS: 175 13:21:59 -1130.227296 13.8774 BFGS: 176 13:21:59 -1130.928724 13.8566 BFGS: 177 13:22:00 -1131.633358 13.8351 BFGS: 178 13:22:00 -1132.340834 13.8141 BFGS: 179 13:22:00 -1133.051452 13.7925 BFGS: 180 13:22:00 -1133.764978 13.7699 BFGS: 181 13:22:00 -1134.481323 13.7484 BFGS: 182 13:22:01 -1135.200424 13.7272 BFGS: 183 13:22:01 -1135.922424 13.7057 BFGS: 184 13:22:01 -1136.647088 13.6846 BFGS: 185 13:22:01 -1137.374493 13.6631 BFGS: 186 13:22:01 -1138.104657 13.6450 BFGS: 187 13:22:02 -1138.837318 13.6238 BFGS: 188 13:22:02 -1139.572285 13.6028 BFGS: 189 13:22:02 -1140.309580 13.5817 BFGS: 190 13:22:02 -1141.049876 13.5597 BFGS: 191 13:22:02 -1141.791764 13.5387 BFGS: 192 13:22:03 -1142.535485 13.5182 BFGS: 193 13:22:03 -1143.281052 13.4980 BFGS: 194 13:22:03 -1144.028146 13.4779 BFGS: 195 13:22:03 -1144.776599 13.4577 BFGS: 196 13:22:03 -1145.526197 13.4378 BFGS: 197 13:22:04 -1146.277033 13.4166 BFGS: 198 13:22:04 -1147.028683 13.3975 BFGS: 199 13:22:04 -1147.780839 13.3781 BFGS: 200 13:22:04 -1148.533662 13.3673 BFGS: 201 13:22:04 -1149.286510 13.3485 BFGS: 202 13:22:04 -1150.039183 13.3301 BFGS: 203 13:22:05 -1150.791565 13.3117 BFGS: 204 13:22:05 -1151.543316 13.2939 BFGS: 205 13:22:05 -1152.294270 13.2761 BFGS: 206 13:22:05 -1153.044602 13.2600 BFGS: 207 13:22:05 -1153.793931 13.2476 BFGS: 208 13:22:05 -1154.541342 13.2307 BFGS: 209 13:22:06 -1155.286982 13.2141 BFGS: 210 13:22:06 -1156.030412 13.1979 BFGS: 211 13:22:06 -1156.771461 13.1819 BFGS: 212 13:22:06 -1157.509822 13.1662 BFGS: 213 13:22:06 -1158.245337 13.1507 BFGS: 214 13:22:07 -1158.977726 13.1356 BFGS: 215 13:22:07 -1159.706853 13.1205 BFGS: 216 13:22:07 -1160.432470 13.1058 BFGS: 217 13:22:07 -1161.154471 13.0912 BFGS: 218 13:22:08 -1161.872652 13.0768 BFGS: 219 13:22:08 -1162.586946 13.0625 BFGS: 220 13:22:08 -1163.297194 13.0484 BFGS: 221 13:22:08 -1164.003374 13.0343 BFGS: 222 13:22:08 -1164.705380 13.0203 BFGS: 223 13:22:09 -1165.403238 13.0064 BFGS: 224 13:22:09 -1166.096895 12.9925 BFGS: 225 13:22:09 -1166.786427 12.9786 BFGS: 226 13:22:09 -1167.471834 12.9646 BFGS: 227 13:22:10 -1168.153239 12.9506 BFGS: 228 13:22:10 -1168.830696 12.9365 BFGS: 229 13:22:10 -1169.504367 12.9223 BFGS: 230 13:22:10 -1170.174355 12.9080 BFGS: 231 13:22:11 -1170.840859 12.8935 BFGS: 232 13:22:11 -1171.504020 12.8788 BFGS: 233 13:22:11 -1172.164069 12.8638 BFGS: 234 13:22:11 -1172.821177 12.8487 BFGS: 235 13:22:11 -1173.475597 12.8332 BFGS: 236 13:22:12 -1174.127521 12.8176 BFGS: 237 13:22:12 -1174.777217 12.8016 BFGS: 238 13:22:12 -1175.424891 12.7853 BFGS: 239 13:22:12 -1176.070814 12.7686 BFGS: 240 13:22:12 -1176.715426 12.7598 BFGS: 241 13:22:13 -1177.358287 12.7421 BFGS: 242 13:22:13 -1178.000214 12.7244 BFGS: 243 13:22:13 -1178.641337 12.7063 BFGS: 244 13:22:13 -1179.281884 12.6879 BFGS: 245 13:22:13 -1179.922084 12.6690 BFGS: 246 13:22:14 -1180.562149 12.6498 BFGS: 247 13:22:14 -1181.202290 12.6303 BFGS: 248 13:22:14 -1181.842705 12.6103 BFGS: 249 13:22:14 -1182.483585 12.5900 BFGS: 250 13:22:14 -1183.125109 12.5692 BFGS: 251 13:22:15 -1183.767450 12.5481 BFGS: 252 13:22:15 -1184.410768 12.5266 BFGS: 253 13:22:15 -1185.055218 12.5048 BFGS: 254 13:22:15 -1185.700941 12.4825 BFGS: 255 13:22:15 -1186.348121 12.4680 BFGS: 256 13:22:16 -1186.996555 12.4447 BFGS: 257 13:22:16 -1187.646759 12.4214 BFGS: 258 13:22:16 -1188.298711 12.3978 BFGS: 259 13:22:16 -1188.952534 12.3738 BFGS: 260 13:22:16 -1189.608305 12.3495 BFGS: 261 13:22:17 -1190.266126 12.3249 BFGS: 262 13:22:17 -1190.926063 12.3000 BFGS: 263 13:22:17 -1191.588203 12.2748 BFGS: 264 13:22:17 -1192.252599 12.2492 BFGS: 265 13:22:18 -1192.919327 12.2235 BFGS: 266 13:22:18 -1193.588431 12.1974 BFGS: 267 13:22:18 -1194.259974 12.1711 BFGS: 268 13:22:18 -1194.933991 12.1445 BFGS: 269 13:22:19 -1195.610536 12.1177 BFGS: 270 13:22:19 -1196.289660 12.0907 BFGS: 271 13:22:19 -1196.971467 12.0630 BFGS: 272 13:22:20 -1197.656024 12.0355 BFGS: 273 13:22:20 -1198.343246 12.0078 BFGS: 274 13:22:20 -1199.033137 11.9800 BFGS: 275 13:22:20 -1199.725731 11.9520 BFGS: 276 13:22:21 -1200.421030 11.9238 BFGS: 277 13:22:21 -1201.119064 11.8954 BFGS: 278 13:22:22 -1201.819832 11.8669 BFGS: 279 13:22:22 -1202.523361 11.8383 BFGS: 280 13:22:22 -1203.229648 11.8095 BFGS: 281 13:22:22 -1203.938712 11.7807 BFGS: 282 13:22:23 -1204.650551 11.7517 BFGS: 283 13:22:23 -1205.365322 11.7223 BFGS: 284 13:22:23 -1206.082975 11.6930 BFGS: 285 13:22:23 -1206.803452 11.6638 BFGS: 286 13:22:24 -1207.526721 11.6346 BFGS: 287 13:22:24 -1208.252754 11.6053 BFGS: 288 13:22:24 -1208.981570 11.5760 BFGS: 289 13:22:24 -1209.713290 11.5542 BFGS: 290 13:22:25 -1210.447251 11.5248 BFGS: 291 13:22:25 -1211.184015 11.4954 BFGS: 292 13:22:25 -1211.923486 11.4661 BFGS: 293 13:22:25 -1212.665703 11.4368 BFGS: 294 13:22:26 -1213.410627 11.4114 BFGS: 295 13:22:26 -1214.158095 11.3821 BFGS: 296 13:22:26 -1214.908233 11.3530 BFGS: 297 13:22:26 -1215.661207 11.3236 BFGS: 298 13:22:27 -1216.416856 11.2946 BFGS: 299 13:22:27 -1217.175132 11.2657 BFGS: 300 13:22:27 -1217.935940 11.2368 BFGS: 301 13:22:27 -1218.699360 11.2080 BFGS: 302 13:22:28 -1219.465271 11.1794 BFGS: 303 13:22:28 -1220.233739 11.1508 BFGS: 304 13:22:28 -1221.004652 11.1224 BFGS: 305 13:22:28 -1221.778065 11.0942 BFGS: 306 13:22:29 -1222.553870 11.0660 BFGS: 307 13:22:29 -1223.332111 11.0616 BFGS: 308 13:22:30 -1224.112687 11.0919 BFGS: 309 13:22:30 -1224.895630 11.1219 BFGS: 310 13:22:30 -1225.680843 11.1515 BFGS: 311 13:22:31 -1226.468462 11.1807 BFGS: 312 13:22:31 -1227.257832 11.2095 BFGS: 313 13:22:31 -1228.049435 11.2378 BFGS: 314 13:22:31 -1228.843162 11.2657 BFGS: 315 13:22:32 -1229.639011 11.2932 BFGS: 316 13:22:32 -1230.437157 11.3202 BFGS: 317 13:22:32 -1231.236952 11.3466 BFGS: 318 13:22:32 -1232.038696 11.3726 BFGS: 319 13:22:33 -1232.842363 11.3981 BFGS: 320 13:22:33 -1233.647879 11.4231 BFGS: 321 13:22:33 -1234.455214 11.4475 BFGS: 322 13:22:33 -1235.264293 11.4713 BFGS: 323 13:22:34 -1236.075083 11.4946 BFGS: 324 13:22:34 -1236.887508 11.5174 BFGS: 325 13:22:34 -1237.701527 11.5395 BFGS: 326 13:22:35 -1238.517461 11.5610 BFGS: 327 13:22:35 -1239.333910 11.5819 BFGS: 328 13:22:35 -1240.151830 11.6022 BFGS: 329 13:22:35 -1240.971048 11.6217 BFGS: 330 13:22:35 -1241.791543 11.6406 BFGS: 331 13:22:35 -1242.613215 11.6588 BFGS: 332 13:22:35 -1243.436026 11.6764 BFGS: 333 13:22:36 -1244.259874 11.6931 BFGS: 334 13:22:36 -1245.084715 11.7092 BFGS: 335 13:22:36 -1245.910687 11.7256 BFGS: 336 13:22:36 -1246.737968 11.7401 BFGS: 337 13:22:36 -1247.566190 11.7524 BFGS: 338 13:22:36 -1248.394684 11.7651 BFGS: 339 13:22:36 -1249.223686 11.7770 BFGS: 340 13:22:36 -1250.053203 11.7883 BFGS: 341 13:22:37 -1250.883082 11.7987 BFGS: 342 13:22:37 -1251.713261 11.8083 BFGS: 343 13:22:37 -1252.543611 11.8169 BFGS: 344 13:22:37 -1253.374060 11.8248 BFGS: 345 13:22:37 -1254.204487 11.8317 BFGS: 346 13:22:38 -1255.034807 11.8378 BFGS: 347 13:22:38 -1255.864904 11.8428 BFGS: 348 13:22:38 -1256.694684 11.8470 BFGS: 349 13:22:38 -1257.524031 11.8502 BFGS: 350 13:22:38 -1258.352843 11.8525 BFGS: 351 13:22:39 -1259.181004 11.8538 BFGS: 352 13:22:39 -1260.008407 11.8541 BFGS: 353 13:22:39 -1260.834934 11.8534 BFGS: 354 13:22:39 -1261.660474 11.8517 BFGS: 355 13:22:39 -1262.484907 11.8490 BFGS: 356 13:22:40 -1263.308119 11.8453 BFGS: 357 13:22:40 -1264.129988 11.8405 BFGS: 358 13:22:40 -1264.950398 11.8347 BFGS: 359 13:22:40 -1265.769228 11.8279 BFGS: 360 13:22:41 -1266.586359 11.8200 BFGS: 361 13:22:41 -1267.401670 11.8110 BFGS: 362 13:22:41 -1268.215041 11.8010 BFGS: 363 13:22:42 -1269.026352 11.7900 BFGS: 364 13:22:42 -1269.835484 11.7779 BFGS: 365 13:22:43 -1270.642318 11.7647 BFGS: 366 13:22:43 -1271.446735 11.7504 BFGS: 367 13:22:43 -1272.248620 11.7351 BFGS: 368 13:22:44 -1273.047855 11.7187 BFGS: 369 13:22:44 -1273.844327 11.7013 BFGS: 370 13:22:44 -1274.637924 11.6828 BFGS: 371 13:22:45 -1275.428533 11.6632 BFGS: 372 13:22:45 -1276.216047 11.6426 BFGS: 373 13:22:45 -1277.000358 11.6210 BFGS: 374 13:22:46 -1277.781363 11.5983 BFGS: 375 13:22:46 -1278.558960 11.5746 BFGS: 376 13:22:47 -1279.333050 11.5499 BFGS: 377 13:22:47 -1280.103537 11.5241 BFGS: 378 13:22:47 -1280.870328 11.4974 BFGS: 379 13:22:48 -1281.633333 11.4697 BFGS: 380 13:22:48 -1282.392467 11.4410 BFGS: 381 13:22:48 -1283.147645 11.4113 BFGS: 382 13:22:48 -1283.898789 11.3807 BFGS: 383 13:22:49 -1284.645823 11.3491 BFGS: 384 13:22:49 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1971 13:30:59 -2521.386658 13.8312 BFGS: 1972 13:30:59 -2522.319957 13.8213 BFGS: 1973 13:31:00 -2523.253581 13.8116 BFGS: 1974 13:31:00 -2524.187509 13.8022 BFGS: 1975 13:31:01 -2525.121954 13.7898 BFGS: 1976 13:31:01 -2526.062912 13.7730 BFGS: 1977 13:31:02 -2526.990740 13.7723 BFGS: 1978 13:31:02 -2527.933799 13.7551 BFGS: 1979 13:31:03 -2528.854545 13.7631 BFGS: 1980 13:31:03 -2529.921181 13.6168 BFGS: 1981 13:31:04 -2530.880646 13.5830 BFGS: 1982 13:31:04 -2531.853764 13.5326 BFGS: 1983 13:31:05 -2532.726477 13.6062 BFGS: 1984 13:31:05 -2533.646001 13.6234 BFGS: 1985 13:31:05 -2534.532857 13.6798 BFGS: 1986 13:31:06 -2535.503916 13.6392 BFGS: 1987 13:31:06 -2536.469496 13.6046 BFGS: 1988 13:31:06 -2537.440270 13.5643 BFGS: 1989 13:31:07 -2538.433859 13.4983 BFGS: 1990 13:31:07 -2539.719747 13.0492 BFGS: 1991 13:31:08 -2540.681583 13.0674 BFGS: 1992 13:31:08 -2541.653430 13.0648 BFGS: 1993 13:31:08 -2542.626497 13.0586 BFGS: 1994 13:31:09 -2543.599273 13.0538 BFGS: 1995 13:31:09 -2544.571693 13.0541 BFGS: 1996 13:31:10 -2545.545006 13.0738 BFGS: 1997 13:31:10 -2546.521389 12.8811 BFGS: 1998 13:31:11 -2547.512346 12.8319 BFGS: 1999 13:31:11 -2548.502100 12.7908 BFGS: 2000 13:31:11 -2549.490669 12.7531 BFGS: 2001 13:31:12 -2550.478252 12.7170 BFGS: 2002 13:31:12 -2551.465099 12.6818 BFGS: 2003 13:31:12 -2552.451194 12.6466 BFGS: 2004 13:31:13 -2553.436496 12.6128 BFGS: 2005 13:31:13 -2554.421273 12.5797 BFGS: 2006 13:31:14 -2555.405173 12.5460 BFGS: 2007 13:31:14 -2556.388866 12.5140 BFGS: 2008 13:31:15 -2557.372030 12.4823 BFGS: 2009 13:31:15 -2558.354762 12.4509 BFGS: 2010 13:31:16 -2559.337108 12.4198 BFGS: 2011 13:31:16 -2560.319106 12.3889 BFGS: 2012 13:31:17 -2561.300789 12.3583 BFGS: 2013 13:31:17 -2562.282184 12.3279 BFGS: 2014 13:31:17 -2563.263318 12.2977 BFGS: 2015 13:31:18 -2564.244209 12.2677 BFGS: 2016 13:31:18 -2565.224877 12.2378 BFGS: 2017 13:31:18 -2566.205335 12.2080 BFGS: 2018 13:31:19 -2567.185597 12.1784 BFGS: 2019 13:31:19 -2568.165673 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BFGS: 2391 13:33:47 -2884.023668 10.0184 BFGS: 2392 13:33:47 -2884.703909 10.0890 BFGS: 2393 13:33:47 -2885.383002 10.1659 BFGS: 2394 13:33:47 -2886.060302 10.2337 BFGS: 2395 13:33:47 -2886.736533 10.3022 BFGS: 2396 13:33:48 -2887.411115 10.3708 BFGS: 2397 13:33:48 -2888.084290 10.4393 BFGS: 2398 13:33:48 -2888.755852 10.5076 BFGS: 2399 13:33:48 -2889.425868 10.5756 BFGS: 2400 13:33:48 -2890.094253 10.6432 BFGS: 2401 13:33:48 -2890.761013 10.7104 BFGS: 2402 13:33:49 -2891.426105 10.7773 BFGS: 2403 13:33:49 -2892.089517 10.8437 BFGS: 2404 13:33:49 -2892.751218 10.9097 BFGS: 2405 13:33:49 -2893.411188 10.9752 BFGS: 2406 13:33:50 -2894.069402 11.0403 BFGS: 2407 13:33:50 -2894.725838 11.1050 BFGS: 2408 13:33:50 -2895.380470 11.1691 BFGS: 2409 13:33:50 -2896.033276 11.2328 BFGS: 2410 13:33:50 -2896.684499 11.2960 BFGS: 2411 13:33:50 -2897.334162 11.3592 BFGS: 2412 13:33:50 -2897.981573 11.4216 BFGS: 2413 13:33:51 -2898.627246 11.4835 BFGS: 2414 13:33:51 -2899.271142 11.5447 BFGS: 2415 13:33:51 -2899.912496 11.6049 BFGS: 2416 13:33:51 -2900.552927 11.6653 BFGS: 2417 13:33:51 -2901.190869 11.7246 BFGS: 2418 13:33:52 -2901.827259 11.7837 BFGS: 2419 13:33:52 -2902.461411 11.8419 BFGS: 2420 13:33:52 -2903.093996 11.9001 BFGS: 2421 13:33:52 -2903.724563 11.9586 BFGS: 2422 13:33:52 -2904.352280 12.0144 BFGS: 2423 13:33:52 -2904.978866 12.0756 BFGS: 2424 13:33:52 -2905.602358 12.1300 BFGS: 2425 13:33:53 -2906.224804 12.1846 BFGS: 2426 13:33:53 -2906.844408 12.2381 BFGS: 2427 13:33:53 -2907.462310 12.2913 BFGS: 2428 13:33:53 -2908.077852 12.3435 BFGS: 2429 13:33:53 -2908.690512 12.3956 BFGS: 2430 13:33:54 -2909.302169 12.4473 BFGS: 2431 13:33:54 -2909.910531 12.4964 BFGS: 2432 13:33:54 -2910.517644 12.5458 BFGS: 2433 13:33:54 -2911.121274 12.5938 BFGS: 2434 13:33:54 -2911.723090 12.6417 BFGS: 2435 13:33:54 -2912.321744 12.6882 BFGS: 2436 13:33:55 -2912.918377 12.7344 BFGS: 2437 13:33:55 -2913.511919 12.7800 BFGS: 2438 13:33:56 -2914.103417 12.8249 BFGS: 2439 13:33:56 -2914.691147 12.8684 BFGS: 2440 13:33:57 -2915.277473 12.9116 BFGS: 2441 13:33:57 -2915.860101 12.9530 BFGS: 2442 13:33:57 -2916.441125 12.9942 BFGS: 2443 13:33:57 -2917.017783 13.0334 BFGS: 2444 13:33:58 -2917.592967 13.0728 BFGS: 2445 13:33:58 -2918.164325 13.1103 BFGS: 2446 13:33:58 -2918.733667 13.1476 BFGS: 2447 13:33:59 -2919.299356 13.1832 BFGS: 2448 13:33:59 -2919.862674 13.2184 BFGS: 2449 13:33:59 -2920.422461 13.2521 BFGS: 2450 13:34:00 -2920.979175 13.2866 BFGS: 2451 13:34:01 -2921.532761 13.3172 BFGS: 2452 13:34:01 -2922.083761 13.3466 BFGS: 2453 13:34:02 -2922.631681 13.3772 BFGS: 2454 13:34:02 -2923.176159 13.4058 BFGS: 2455 13:34:02 -2923.717742 13.4397 BFGS: 2456 13:34:03 -2924.255571 13.4634 BFGS: 2457 13:34:03 -2924.790492 13.4873 BFGS: 2458 13:34:04 -2925.321695 13.5113 BFGS: 2459 13:34:04 -2925.850161 13.5342 BFGS: 2460 13:34:04 -2926.374735 13.5554 BFGS: 2461 13:34:05 -2926.896327 13.5758 BFGS: 2462 13:34:05 -2927.413963 13.5945 BFGS: 2463 13:34:06 -2927.928811 13.6123 BFGS: 2464 13:34:06 -2928.439390 13.6293 BFGS: 2465 13:34:07 -2928.946298 13.6446 BFGS: 2466 13:34:07 -2929.449767 13.6587 BFGS: 2467 13:34:07 -2929.949644 13.6707 BFGS: 2468 13:34:08 -2930.445607 13.6821 BFGS: 2469 13:34:08 -2930.938336 13.6923 BFGS: 2470 13:34:08 -2931.426785 13.7004 BFGS: 2471 13:34:09 -2931.911879 13.7075 BFGS: 2472 13:34:09 -2932.392979 13.7125 BFGS: 2473 13:34:10 -2932.870515 13.7166 BFGS: 2474 13:34:10 -2933.343569 13.7214 BFGS: 2475 13:34:10 -2933.813503 13.7231 BFGS: 2476 13:34:10 -2934.278791 13.7225 BFGS: 2477 13:34:10 -2934.740740 13.7210 BFGS: 2478 13:34:10 -2935.197844 13.7168 BFGS: 2479 13:34:11 -2935.651584 13.7120 BFGS: 2480 13:34:11 -2936.100791 13.7043 BFGS: 2481 13:34:11 -2936.546501 13.7059 BFGS: 2482 13:34:11 -2936.986946 13.6928 BFGS: 2483 13:34:11 -2937.424508 13.6801 BFGS: 2484 13:34:11 -2937.856336 13.6643 BFGS: 2485 13:34:12 -2938.285345 13.6495 BFGS: 2486 13:34:12 -2938.708322 13.6304 BFGS: 2487 13:34:12 -2939.129536 13.6090 BFGS: 2488 13:34:12 -2939.544525 13.5885 BFGS: 2489 13:34:13 -2939.956192 13.5676 BFGS: 2490 13:34:13 -2940.361841 13.5420 BFGS: 2491 13:34:13 -2940.764486 13.5163 BFGS: 2492 13:34:14 -2941.161166 13.4871 BFGS: 2493 13:34:14 -2941.555053 13.4628 BFGS: 2494 13:34:15 -2941.942678 13.4255 BFGS: 2495 13:34:15 -2942.327268 13.3923 BFGS: 2496 13:34:16 -2942.704922 13.3529 BFGS: 2497 13:34:16 -2943.080523 13.3211 BFGS: 2498 13:34:17 -2943.448081 13.2767 BFGS: 2499 13:34:17 -2943.813789 13.2361 BFGS: 2500 13:34:17 -2944.171702 13.1875 BFGS: 2501 13:34:18 -2944.527694 13.1447 BFGS: 2502 13:34:18 -2944.875896 13.0918 BFGS: 2503 13:34:19 -2945.221791 13.0538 BFGS: 2504 13:34:19 -2945.559624 12.9941 BFGS: 2505 13:34:20 -2945.895003 12.9420 BFGS: 2506 13:34:20 -2946.223456 12.8775 BFGS: 2507 13:34:21 -2946.548333 12.8190 BFGS: 2508 13:34:21 -2946.866501 12.7531 BFGS: 2509 13:34:22 -2947.181283 12.6872 BFGS: 2510 13:34:22 -2947.489552 12.6187 BFGS: 2511 13:34:22 -2947.793543 12.5484 BFGS: 2512 13:34:23 -2948.091258 12.4742 BFGS: 2513 13:34:23 -2948.384257 12.3988 BFGS: 2514 13:34:24 -2948.671253 12.3185 BFGS: 2515 13:34:24 -2948.953325 12.2366 BFGS: 2516 13:34:25 -2949.229413 12.1501 BFGS: 2517 13:34:25 -2949.500558 12.0618 BFGS: 2518 13:34:26 -2949.765912 11.9676 BFGS: 2519 13:34:26 -2950.025607 11.8718 BFGS: 2520 13:34:27 -2950.279637 11.7741 BFGS: 2521 13:34:27 -2950.528843 11.6730 BFGS: 2522 13:34:28 -2950.770945 11.5708 BFGS: 2523 13:34:29 -2951.007896 11.4628 BFGS: 2524 13:34:29 -2951.238730 11.3500 BFGS: 2525 13:34:29 -2951.464175 11.2341 BFGS: 2526 13:34:30 -2951.683477 11.1124 BFGS: 2527 13:34:30 -2951.897300 10.9876 BFGS: 2528 13:34:31 -2952.105139 10.8567 BFGS: 2529 13:34:31 -2952.307322 10.7224 BFGS: 2530 13:34:32 -2952.503287 10.5812 BFGS: 2531 13:34:32 -2952.693890 10.4364 BFGS: 2532 13:34:32 -2952.878534 10.2838 BFGS: 2533 13:34:33 -2953.057732 10.1281 BFGS: 2534 13:34:33 -2953.231211 9.9626 BFGS: 2535 13:34:34 -2953.399943 9.7921 BFGS: 2536 13:34:34 -2953.563573 9.6138 BFGS: 2537 13:34:35 -2953.723341 9.4256 BFGS: 2538 13:34:36 -2953.878076 9.2300 BFGS: 2539 13:34:36 -2954.030716 9.0240 BFGS: 2540 13:34:36 -2954.180776 8.8020 BFGS: 2541 13:34:37 -2954.331891 8.5678 BFGS: 2542 13:34:37 -2954.482852 8.3160 BFGS: 2543 13:34:38 -2954.639810 8.0458 BFGS: 2544 13:34:38 -2954.804968 7.7420 BFGS: 2545 13:34:38 -2954.987830 7.4098 BFGS: 2546 13:34:39 -2955.191547 7.0281 BFGS: 2547 13:34:39 -2955.436637 6.5828 BFGS: 2548 13:34:40 -2955.741700 6.0321 BFGS: 2549 13:34:40 -2956.173062 5.2735 BFGS: 2550 13:34:41 -2956.839878 4.0662 BFGS: 2551 13:34:41 -2958.026111 4.0600 BFGS: 2552 13:34:41 -2958.626860 3.7381 BFGS: 2553 13:34:42 -2959.031859 3.5711 BFGS: 2554 13:34:42 -2959.398622 3.3663 BFGS: 2555 13:34:42 -2959.736138 3.1841 BFGS: 2556 13:34:43 -2960.053177 2.9906 BFGS: 2557 13:34:43 -2960.350596 2.8063 BFGS: 2558 13:34:44 -2960.628897 2.6138 BFGS: 2559 13:34:44 -2960.888651 2.4226 BFGS: 2560 13:34:44 -2961.129528 2.2297 BFGS: 2561 13:34:44 -2961.351423 2.0359 BFGS: 2562 13:34:45 -2961.554405 1.8415 BFGS: 2563 13:34:45 -2961.738435 1.6462 BFGS: 2564 13:34:46 -2961.903989 1.4560 BFGS: 2565 13:34:46 -2962.050569 1.2662 BFGS: 2566 13:34:46 -2962.178610 1.0780 BFGS: 2567 13:34:47 -2962.288453 0.8912 BFGS: 2568 13:34:47 -2962.381089 0.7076 BFGS: 2569 13:34:48 -2962.456394 0.5329 BFGS: 2570 13:34:48 -2962.514875 0.3636 BFGS: 2571 13:34:48 -2962.557034 0.2022 BFGS: 2572 13:34:48 -2962.583760 0.1362 BFGS: 2573 13:34:49 -2962.595939 0.0838 BFGS: 2574 13:34:49 -2962.597266 0.0938 BFGS: 2575 13:34:49 -2962.597559 0.0741 BFGS: 2576 13:34:50 -2962.597997 0.0113 BFGS: 2577 13:34:50 -2962.598031 0.0052 BFGS: 2578 13:34:50 -2962.598036 0.0028 BFGS: 2579 13:34:51 -2962.598037 0.0011 BFGS: 2580 13:34:51 -2962.598037 0.0003 BFGS: 2581 13:34:51 -2962.598037 0.0002 BFGS: 2582 13:34:52 -2962.598037 0.0001 BFGS: 2583 13:34:52 -2962.598037 0.0000 BFGS: 2584 13:34:52 -2962.598037 0.0000 BFGS: 2585 13:34:53 -2962.598037 0.0000 BFGS: 2586 13:34:53 -2962.598037 0.0000 BFGS: 2587 13:34:54 -2962.598037 0.0000 BFGS: 2588 13:34:54 -2962.598037 0.0000 Minimization converged after 2588 steps. Maximum force component: 7.712702052155721e-09 eV/Angstrom Maximum stress component: 5.113014763903975e-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 = [[5.00000000e-01 5.85584868e-31 6.33936766e-31] [1.00000000e+00 5.00000000e-01 1.66896453e-16] [5.00000000e-01 5.00000000e-01 1.66896453e-16] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.84697830e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 2.84697830e-01 2.50000000e-01] [7.15302170e-01 7.15302170e-01 2.50000000e-01] [9.51364497e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 6.18031163e-01 5.83333333e-01] [3.81968837e-01 4.86355032e-02 5.83333333e-01] [6.18031163e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.51364497e-01 9.16666667e-01] [4.86355032e-02 3.81968837e-01 9.16666667e-01] [7.15302170e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 7.15302170e-01 7.50000000e-01] [2.84697830e-01 2.84697830e-01 7.50000000e-01] [3.81968837e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 4.86355032e-02 8.33333333e-02] [9.51364497e-01 6.18031163e-01 8.33333333e-02] [4.86355032e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 3.81968837e-01 4.16666667e-01] [6.18031163e-01 9.51364497e-01 4.16666667e-01] [5.76249214e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 5.76249214e-01 2.50000000e-01] [4.23750786e-01 4.23750786e-01 2.50000000e-01] [2.42915881e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.09582548e-01 5.83333333e-01] [9.04174522e-02 7.57084119e-01 5.83333333e-01] [9.09582548e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.42915881e-01 9.16666667e-01] [7.57084119e-01 9.04174522e-02 9.16666667e-01] [4.23750786e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 4.23750786e-01 7.50000000e-01] [5.76249214e-01 5.76249214e-01 7.50000000e-01] [9.04174522e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.57084119e-01 8.33333333e-02] [2.42915881e-01 9.09582548e-01 8.33333333e-02] [7.57084119e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.04174522e-02 4.16666667e-01] [9.09582548e-01 2.42915881e-01 4.16666667e-01] [7.05629919e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 7.05629919e-01 2.50000000e-01] [2.94370081e-01 2.94370081e-01 2.50000000e-01] [3.72296585e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 3.89632519e-02 5.83333333e-01] [9.61036748e-01 6.27703415e-01 5.83333333e-01] [3.89632519e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.72296585e-01 9.16666667e-01] [6.27703415e-01 9.61036748e-01 9.16666667e-01] [2.94370081e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.94370081e-01 7.50000000e-01] [7.05629919e-01 7.05629919e-01 7.50000000e-01] [9.61036748e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.27703415e-01 8.33333333e-02] [3.72296585e-01 3.89632519e-02 8.33333333e-02] [6.27703415e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.61036748e-01 4.16666667e-01] [3.89632519e-02 3.72296585e-01 4.16666667e-01] [2.37844991e-01 1.73899974e-01 4.55866793e-01] [8.26100026e-01 6.39450172e-02 4.55866793e-01] [9.36054983e-01 7.62155009e-01 4.55866793e-01] [1.73899974e-01 2.37844991e-01 4.41332072e-02] [6.39450172e-02 8.26100026e-01 4.41332072e-02] [7.62155009e-01 9.36054983e-01 4.41332072e-02] [9.04511657e-01 5.07233307e-01 7.89200126e-01] [4.92766693e-01 3.97278351e-01 7.89200126e-01] [6.02721649e-01 9.54883426e-02 7.89200126e-01] [8.40566640e-01 5.71178324e-01 3.77466541e-01] [7.30611684e-01 1.59433360e-01 3.77466541e-01] [4.28821676e-01 2.69388316e-01 3.77466541e-01] [5.71178324e-01 8.40566640e-01 1.22533459e-01] [1.59433360e-01 7.30611684e-01 1.22533459e-01] [2.69388316e-01 4.28821676e-01 1.22533459e-01] [5.07233307e-01 9.04511657e-01 7.10799874e-01] [3.97278351e-01 4.92766693e-01 7.10799874e-01] [9.54883426e-02 6.02721649e-01 7.10799874e-01] [7.62155009e-01 8.26100026e-01 5.44133207e-01] [1.73899974e-01 9.36054983e-01 5.44133207e-01] [6.39450172e-02 2.37844991e-01 5.44133207e-01] [8.26100026e-01 7.62155009e-01 9.55866793e-01] [9.36054983e-01 1.73899974e-01 9.55866793e-01] [2.37844991e-01 6.39450172e-02 9.55866793e-01] [4.28821676e-01 1.59433360e-01 8.77466541e-01] [8.40566640e-01 2.69388316e-01 8.77466541e-01] [7.30611684e-01 5.71178324e-01 8.77466541e-01] [4.92766693e-01 9.54883426e-02 2.89200126e-01] [6.02721649e-01 5.07233307e-01 2.89200126e-01] [9.04511657e-01 3.97278351e-01 2.89200126e-01] [9.54883426e-02 4.92766693e-01 2.10799874e-01] [5.07233307e-01 6.02721649e-01 2.10799874e-01] [3.97278351e-01 9.04511657e-01 2.10799874e-01] [1.59433360e-01 4.28821676e-01 6.22533459e-01] [2.69388316e-01 8.40566640e-01 6.22533459e-01] [5.71178324e-01 7.30611684e-01 6.22533459e-01]] cellpar = Cell([[15.749798012031642, 4.873972218426099e-16, 3.3024350639577374e-15], [-7.874899006015821, 13.6397251828925, 3.559777957662117e-15], [1.5518422634932756e-15, 2.6654194411072743e-15, 2.4887684305848268]]) forces = [[-3.53405153e-28 6.12115681e-28 1.11689507e-28] [-1.59032319e-27 3.06057840e-28 -2.16532707e-43] [ 1.98790399e-28 3.82572301e-28 2.23379014e-28] [ 1.41362061e-27 -7.58708887e-44 -1.11689507e-28] [ 1.06021546e-27 -9.18173521e-28 3.49029710e-29] [-1.43570843e-27 1.91286150e-28 1.39611884e-28] [-1.41362061e-27 9.18173521e-28 -5.58447536e-29] [ 1.76702577e-28 -3.06057840e-28 -7.98768259e-44] [ 8.39337239e-28 2.29543380e-28 -2.23379014e-28] [-7.06810306e-28 -1.22423136e-27 1.67534261e-28] [-4.85932086e-28 9.18173521e-28 2.09417826e-29] [ 2.76097776e-27 -3.82572301e-29 -1.95456637e-28] [-3.53405153e-28 6.12115681e-28 1.59753652e-43] [-1.59032319e-27 3.06057840e-28 -2.16532707e-43] [ 1.38973704e-43 6.12115681e-28 2.23379014e-28] [ 1.41362061e-27 4.37462600e-44 2.96409533e-43] [ 1.06021546e-27 -9.18173521e-28 -1.28476903e-43] [-1.50197190e-27 1.53028920e-28 2.23379014e-28] [ 2.66556339e-09 8.24891968e-26 5.59253347e-25] [-1.33278169e-09 2.30844561e-09 6.02137025e-25] [-1.33278169e-09 -2.30844561e-09 -1.16085985e-24] [ 2.66556339e-09 8.40194860e-26 5.58024762e-25] [-1.33278169e-09 2.30844561e-09 6.03006109e-25] [-1.33278169e-09 -2.30844561e-09 -1.16217220e-24] [ 2.66556339e-09 8.21831390e-26 5.59029968e-25] [-1.33278169e-09 2.30844561e-09 6.02360404e-25] [-1.33278169e-09 -2.30844561e-09 -1.16072023e-24] [-2.66556339e-09 -8.31013125e-26 -5.58471520e-25] [ 1.33278169e-09 -2.30844561e-09 -6.02025336e-25] [ 1.33278169e-09 2.30844561e-09 1.16178129e-24] [-2.66556339e-09 -8.24891968e-26 -5.58443598e-25] [ 1.33278169e-09 -2.30844561e-09 -6.03142231e-25] [ 1.33278169e-09 2.30844561e-09 1.16032932e-24] [-2.66556339e-09 -8.46316017e-26 -5.58136452e-25] [ 1.33278169e-09 -2.30844561e-09 -6.03030541e-25] [ 1.33278169e-09 2.30844561e-09 1.16072023e-24] [-1.87069541e-09 -5.78910122e-26 -3.92417018e-25] [ 9.35347707e-10 -1.62006975e-09 -4.22759756e-25] [ 9.35347707e-10 1.62006975e-09 8.15148851e-25] [-1.87069541e-09 -5.77379832e-26 -3.92633416e-25] [ 9.35347707e-10 -1.62006975e-09 -4.23262358e-25] [ 9.35347707e-10 1.62006975e-09 8.15630512e-25] [-1.87069541e-09 -5.78910122e-26 -3.92319289e-25] [ 9.35347707e-10 -1.62006975e-09 -4.22745794e-25] [ 9.35347707e-10 1.62006975e-09 8.15065084e-25] [ 1.87069541e-09 5.77379832e-26 3.92500785e-25] [-9.35347707e-10 1.62006975e-09 4.22815600e-25] [-9.35347707e-10 -1.62006975e-09 -8.14960375e-25] [ 1.87069541e-09 5.78910122e-26 3.92361173e-25] [-9.35347707e-10 1.62006975e-09 4.22955212e-25] [-9.35347707e-10 -1.62006975e-09 -8.15176773e-25] [ 1.87069541e-09 5.78910122e-26 3.92319289e-25] [-9.35347707e-10 1.62006975e-09 4.22871445e-25] [-9.35347707e-10 -1.62006975e-09 -8.15065084e-25] [-3.71497810e-09 -1.14964649e-25 -7.78402270e-25] [ 1.85748905e-09 -3.21726541e-09 -8.39382159e-25] [ 1.85748905e-09 3.21726541e-09 1.61795196e-24] [-3.71497810e-09 -1.15576765e-25 -7.78262658e-25] [ 1.85748905e-09 -3.21726541e-09 -8.39521770e-25] [ 1.85748905e-09 3.21726541e-09 1.61806365e-24] [-3.71497810e-09 -1.14964649e-25 -7.78290580e-25] [ 1.85748905e-09 -3.21726541e-09 -8.41113346e-25] [ 1.85748905e-09 3.21726541e-09 1.61839872e-24] [ 3.71497810e-09 1.15576765e-25 7.79965923e-25] [-1.85748905e-09 3.21726541e-09 8.39549693e-25] [-1.85748905e-09 -3.21726541e-09 -1.61717014e-24] [ 3.71497810e-09 1.14352534e-25 7.79295786e-25] [-1.85748905e-09 3.21726541e-09 8.39410081e-25] [-1.85748905e-09 -3.21726541e-09 -1.61795196e-24] [ 3.71497810e-09 1.15576765e-25 7.79854233e-25] [-1.85748905e-09 3.21726541e-09 8.39661382e-25] [-1.85748905e-09 -3.21726541e-09 -1.61750520e-24] [-3.87059726e-09 6.67117084e-09 -4.35743659e-10] [-3.84210479e-09 -6.68762097e-09 -4.35743659e-10] [ 7.71270205e-09 1.64501309e-11 -4.35743659e-10] [ 7.71270205e-09 -1.64501309e-11 4.35743659e-10] [-3.87059726e-09 -6.67117084e-09 4.35743659e-10] [-3.84210479e-09 6.68762097e-09 4.35743659e-10] [-3.87059726e-09 6.67117084e-09 -4.35743659e-10] [-3.84210479e-09 -6.68762097e-09 -4.35743659e-10] [ 7.71270205e-09 1.64501309e-11 -4.35743659e-10] [ 7.71270205e-09 -1.64501309e-11 4.35743659e-10] [-3.87059726e-09 -6.67117084e-09 4.35743659e-10] [-3.84210479e-09 6.68762097e-09 4.35743659e-10] [-3.87059726e-09 6.67117084e-09 -4.35743659e-10] [-3.84210479e-09 -6.68762097e-09 -4.35743659e-10] [ 7.71270205e-09 1.64501309e-11 -4.35743659e-10] [ 7.71270205e-09 -1.64501309e-11 4.35743659e-10] [-3.87059726e-09 -6.67117084e-09 4.35743659e-10] [-3.84210479e-09 6.68762097e-09 4.35743659e-10] [ 3.87059726e-09 -6.67117084e-09 4.35743659e-10] [ 3.84210479e-09 6.68762097e-09 4.35743659e-10] [-7.71270205e-09 -1.64501309e-11 4.35743659e-10] [-7.71270205e-09 1.64501309e-11 -4.35743659e-10] [ 3.87059726e-09 6.67117084e-09 -4.35743659e-10] [ 3.84210479e-09 -6.68762097e-09 -4.35743659e-10] [ 3.87059726e-09 -6.67117084e-09 4.35743659e-10] [ 3.84210479e-09 6.68762097e-09 4.35743659e-10] [-7.71270205e-09 -1.64501309e-11 4.35743659e-10] [-7.71270205e-09 1.64501309e-11 -4.35743659e-10] [ 3.87059726e-09 6.67117084e-09 -4.35743659e-10] [ 3.84210479e-09 -6.68762097e-09 -4.35743659e-10] [ 3.87059726e-09 -6.67117084e-09 4.35743659e-10] [ 3.84210479e-09 6.68762097e-09 4.35743659e-10] [-7.71270205e-09 -1.64501309e-11 4.35743659e-10] [-7.71270205e-09 1.64501309e-11 -4.35743659e-10] [ 3.87059726e-09 6.67117084e-09 -4.35743659e-10] [ 3.84210479e-09 -6.68762097e-09 -4.35743659e-10]] stress = [ 5.61559543e-11 5.61559543e-11 5.11301476e-10 9.42601428e-26 -2.10731436e-26 -5.07186282e-27] energy per atom = -27.431463304843668 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0