element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_4i6j_2i3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', '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', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.3472', '0.97092086', '0.28175136', '83.0987', '0.51795616', '0.2830057', '0.82319391', '0.7979883', '0.016632632', '0.28310881', '0.67376256', '0.8672251', '0.55868987', '0.53573905', '0.94121748', '0.46175961', '0.39209395', '0.57148861', '0.44314462', '0.31846241', '0.35556756', '0.8281281', '0.2504042', '0.72640409', '0.20314943', '0.10621322', '0.57167318', '0.56324248', '0.17887551', '0.64470287', '0.88981277', '0.24811723', '0.42187112', '0.51649826', '0.32154029', '0.57584284', '0.64236652', '0.24896125', '0.69173278', '0.92189502', '0.1751813', '0.42461072', '0.70969088'] 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', 'Si'] representative atom coordinates = [[0.48204384 0. 0.7169943 ] [0.17680609 0. 0.2020117 ] [0.98336737 0. 0.71689119] [0.32623744 0. 0.1327749 ] [0.10790605 0.07148861 0.55685538] [0.18153759 0.85556756 0.1718719 ] [0.2495958 0.22640409 0.79685057] [0.39378678 0.07167318 0.43675752] [0.32112449 0.14470287 0.11018723] [0.25188277 0.92187112 0.48350174] [0.44131013 0. 0.46426095] [0.05878252 0. 0.53824039] [0.17845971 0.07584284 0.35763348] [0.25103875 0.19173278 0.07810498] [0.3248187 0.92461072 0.29030912]] spacegroup = 12 cell = [[19.3472, 0, 0], [0, 18.7846, 0], [0.65500070775561, 0, 5.4116046864899]] ========================================= Step Time Energy fmax BFGS: 0 20:09:49 -535.690945 24.711084 BFGS: 1 20:09:50 -595.038098 18.067509 BFGS: 2 20:09:53 -617.431987 15.884378 BFGS: 3 20:09:53 -638.566282 12.372159 BFGS: 4 20:09:55 -655.009961 8.085669 BFGS: 5 20:09:57 -663.744490 9.480679 BFGS: 6 20:09:58 -669.883959 3.879411 BFGS: 7 20:10:00 -673.829665 3.886217 BFGS: 8 20:10:01 -677.338448 4.595334 BFGS: 9 20:10:03 -680.543385 5.083787 BFGS: 10 20:10:04 -683.559549 5.466930 BFGS: 11 20:10:05 -686.305825 5.677132 BFGS: 12 20:10:05 -688.778514 5.815408 BFGS: 13 20:10:07 -691.049368 5.787872 BFGS: 14 20:10:09 -693.292403 5.706400 BFGS: 15 20:10:11 -695.558080 5.704372 BFGS: 16 20:10:12 -697.855608 6.017120 BFGS: 17 20:10:14 -700.138398 6.269392 BFGS: 18 20:10:16 -702.413006 6.495450 BFGS: 19 20:10:20 -704.656270 6.698598 BFGS: 20 20:10:24 -706.852095 6.875039 BFGS: 21 20:10:27 -709.016093 7.059132 BFGS: 22 20:10:29 -711.119723 7.219425 BFGS: 23 20:10:34 -713.200652 7.390766 BFGS: 24 20:10:37 -715.239983 7.559818 BFGS: 25 20:10:41 -717.272788 7.750095 BFGS: 26 20:10:44 -719.312954 7.995885 BFGS: 27 20:10:47 -721.376676 8.317768 BFGS: 28 20:10:51 -723.502333 8.800855 BFGS: 29 20:10:52 -725.666528 9.488353 BFGS: 30 20:10:53 -728.294469 10.580483 BFGS: 31 20:10:53 -731.188706 12.086689 BFGS: 32 20:10:54 -734.095519 13.400125 BFGS: 33 20:10:56 -736.849853 12.062306 BFGS: 34 20:10:57 -739.212646 8.543604 BFGS: 35 20:10:58 -741.208888 7.579460 BFGS: 36 20:10:59 -743.045455 6.850693 BFGS: 37 20:11:00 -744.748189 6.780681 BFGS: 38 20:11:00 -746.389694 6.059502 BFGS: 39 20:11:01 -748.024946 6.148170 BFGS: 40 20:11:02 -749.699163 5.921953 BFGS: 41 20:11:05 -751.420206 5.862001 BFGS: 42 20:11:09 -753.113059 5.988960 BFGS: 43 20:11:14 -754.675038 6.422091 BFGS: 44 20:11:15 -757.028280 8.590911 BFGS: 45 20:11:16 -759.354896 11.732916 BFGS: 46 20:11:17 -763.775202 12.969574 BFGS: 47 20:11:18 -769.023621 12.835693 BFGS: 48 20:11:20 -775.345923 12.990007 BFGS: 49 20:11:21 -781.987295 12.193999 BFGS: 50 20:11:22 -786.807366 11.091522 BFGS: 51 20:11:23 -790.623055 9.224039 BFGS: 52 20:11:24 -794.435869 7.941859 BFGS: 53 20:11:26 -798.391706 6.895032 BFGS: 54 20:11:29 -802.329990 8.393171 BFGS: 55 20:11:32 -806.302030 10.057648 BFGS: 56 20:11:37 -810.437672 11.880005 BFGS: 57 20:11:40 -814.901988 13.266822 BFGS: 58 20:11:44 -819.233595 15.741571 BFGS: 59 20:11:47 -822.106852 23.550588 BFGS: 60 20:11:49 -827.916769 23.200071 BFGS: 61 20:11:50 -833.399725 23.701078 BFGS: 62 20:11:53 -838.844146 22.679179 BFGS: 63 20:11:56 -844.314727 21.610965 BFGS: 64 20:11:58 -849.753060 20.325941 BFGS: 65 20:12:00 -854.980222 17.792145 BFGS: 66 20:12:03 -859.722454 15.574558 BFGS: 67 20:12:06 -864.039773 16.945276 BFGS: 68 20:12:07 -868.382852 16.655408 BFGS: 69 20:12:08 -872.669566 17.883289 BFGS: 70 20:12:09 -876.899862 19.058322 BFGS: 71 20:12:11 -880.995354 20.435001 BFGS: 72 20:12:11 -884.826057 21.549042 BFGS: 73 20:12:14 -888.069194 21.676462 BFGS: 74 20:12:17 -890.632563 20.230936 BFGS: 75 20:12:19 -893.020898 18.613897 BFGS: 76 20:12:20 -895.416703 18.447467 BFGS: 77 20:12:23 -897.888633 18.231160 BFGS: 78 20:12:25 -900.378407 17.978774 BFGS: 79 20:12:27 -903.568294 17.604274 BFGS: 80 20:12:28 -906.717784 17.183920 BFGS: 81 20:12:29 -910.743130 16.653115 BFGS: 82 20:12:31 -915.537380 16.120366 BFGS: 83 20:12:32 -920.885276 15.618120 BFGS: 84 20:12:35 -926.704563 15.161786 BFGS: 85 20:12:37 -932.644875 15.239541 BFGS: 86 20:12:39 -938.077326 15.666834 BFGS: 87 20:12:40 -942.903311 18.329903 BFGS: 88 20:12:43 -947.132696 21.152865 BFGS: 89 20:12:44 -950.582642 23.910807 BFGS: 90 20:12:46 -953.523056 22.431878 BFGS: 91 20:12:48 -956.379179 21.734875 BFGS: 92 20:12:50 -959.033821 19.999485 BFGS: 93 20:12:52 -961.640085 18.632715 BFGS: 94 20:12:54 -964.226071 17.166885 BFGS: 95 20:12:54 -966.836102 15.794702 BFGS: 96 20:12:58 -969.463601 14.345699 BFGS: 97 20:13:00 -972.091410 13.812531 BFGS: 98 20:13:01 -974.711180 13.355683 BFGS: 99 20:13:04 -977.322850 12.873732 BFGS: 100 20:13:07 -979.922903 12.379710 BFGS: 101 20:13:11 -982.509857 12.025882 BFGS: 102 20:13:13 -985.077847 12.551421 BFGS: 103 20:13:14 -987.617089 13.074892 BFGS: 104 20:13:15 -990.104646 13.548998 BFGS: 105 20:13:18 -992.507536 13.923523 BFGS: 106 20:13:20 -994.787185 14.149624 BFGS: 107 20:13:21 -996.919615 14.212198 BFGS: 108 20:13:22 -998.923645 14.182775 BFGS: 109 20:13:24 -1000.822106 14.066577 BFGS: 110 20:13:26 -1002.683208 14.323069 BFGS: 111 20:13:27 -1004.508298 15.330732 BFGS: 112 20:13:28 -1006.343347 16.203759 BFGS: 113 20:13:30 -1008.183168 17.673782 BFGS: 114 20:13:31 -1010.032801 19.192110 BFGS: 115 20:13:32 -1011.881844 20.764577 BFGS: 116 20:13:34 -1013.732511 22.410119 BFGS: 117 20:13:35 -1015.579134 24.056771 BFGS: 118 20:13:35 -1017.422733 25.850434 BFGS: 119 20:13:36 -1019.252103 27.481002 BFGS: 120 20:13:37 -1021.074804 29.426874 BFGS: 121 20:13:38 -1022.873397 31.124375 BFGS: 122 20:13:41 -1024.655241 33.051475 BFGS: 123 20:13:45 -1026.405265 34.845520 BFGS: 124 20:13:47 -1028.122511 36.722541 BFGS: 125 20:13:49 -1029.794639 38.545668 BFGS: 126 20:13:50 -1031.415378 40.299996 BFGS: 127 20:13:53 -1032.973121 42.027736 BFGS: 128 20:13:55 -1034.469059 43.590963 BFGS: 129 20:13:56 -1035.894534 45.010883 BFGS: 130 20:13:57 -1037.279733 46.348207 BFGS: 131 20:13:59 -1038.611663 47.407840 BFGS: 132 20:14:02 -1039.933723 48.437965 BFGS: 133 20:14:04 -1041.240029 49.252791 BFGS: 134 20:14:06 -1042.556171 50.009866 BFGS: 135 20:14:08 -1043.878766 50.688162 BFGS: 136 20:14:11 -1045.213893 51.299897 BFGS: 137 20:14:14 -1046.555821 51.913693 BFGS: 138 20:14:16 -1047.898142 52.506756 BFGS: 139 20:14:20 -1049.239672 53.089303 BFGS: 140 20:14:22 -1050.580476 53.656052 BFGS: 141 20:14:23 -1051.919542 54.197684 BFGS: 142 20:14:26 -1053.255273 54.725440 BFGS: 143 20:14:28 -1054.587658 55.216173 BFGS: 144 20:14:30 -1055.913762 55.700801 BFGS: 145 20:14:34 -1057.236687 56.133338 BFGS: 146 20:14:35 -1058.550495 56.571645 BFGS: 147 20:14:37 -1059.863302 56.951845 BFGS: 148 20:14:39 -1061.167402 57.327826 BFGS: 149 20:14:41 -1062.471098 57.677920 BFGS: 150 20:14:42 -1063.770684 57.984685 BFGS: 151 20:14:44 -1065.069152 58.311020 BFGS: 152 20:14:45 -1066.365030 58.550391 BFGS: 153 20:14:46 -1067.659139 58.874639 BFGS: 154 20:14:48 -1068.949360 59.019901 BFGS: 155 20:14:49 -1070.235788 59.348032 BFGS: 156 20:14:50 -1071.515347 59.428693 BFGS: 157 20:14:52 -1072.787174 59.696806 BFGS: 158 20:14:55 -1074.048360 59.759848 BFGS: 159 20:14:56 -1075.296717 59.940862 BFGS: 160 20:14:57 -1076.531112 59.981778 BFGS: 161 20:14:58 -1077.751462 60.082456 BFGS: 162 20:15:01 -1078.954699 60.099306 BFGS: 163 20:15:05 -1080.142034 60.129228 BFGS: 164 20:15:06 -1081.314776 60.110222 BFGS: 165 20:15:08 -1082.476216 60.088991 BFGS: 166 20:15:10 -1083.627556 60.040221 BFGS: 167 20:15:11 -1084.773141 59.977780 BFGS: 168 20:15:13 -1085.909592 59.905643 BFGS: 169 20:15:16 -1087.041793 59.821059 BFGS: 170 20:15:19 -1088.172842 59.730900 BFGS: 171 20:15:20 -1089.304644 59.639447 BFGS: 172 20:15:21 -1090.439225 59.543691 BFGS: 173 20:15:22 -1091.575136 59.448284 BFGS: 174 20:15:24 -1092.710434 59.345692 BFGS: 175 20:15:25 -1093.846258 59.232751 BFGS: 176 20:15:26 -1094.981422 59.152643 BFGS: 177 20:15:26 -1096.113300 59.158354 BFGS: 178 20:15:27 -1097.250202 59.026326 BFGS: 179 20:15:28 -1098.384748 58.924647 BFGS: 180 20:15:29 -1099.519956 58.829640 BFGS: 181 20:15:30 -1100.654605 58.736492 BFGS: 182 20:15:32 -1101.795132 58.641497 BFGS: 183 20:15:33 -1102.942087 58.559002 BFGS: 184 20:15:37 -1104.109017 58.550843 BFGS: 185 20:15:40 -1105.296056 59.036103 BFGS: 186 20:15:43 -1106.529990 59.438425 BFGS: 187 20:15:48 -1107.801595 60.048029 BFGS: 188 20:15:49 -1109.169306 59.065848 BFGS: 189 20:15:50 -1110.597370 59.219969 BFGS: 190 20:15:52 -1112.278812 59.759634 BFGS: 191 20:15:54 -1114.085764 59.938567 BFGS: 192 20:15:56 -1115.474998 59.400791 BFGS: 193 20:15:58 -1117.921027 60.559039 BFGS: 194 20:16:00 -1119.759124 67.922147 BFGS: 195 20:16:00 -1122.573710 65.760014 BFGS: 196 20:16:02 -1125.339713 67.430017 BFGS: 197 20:16:02 -1128.033504 70.771031 BFGS: 198 20:16:04 -1130.108240 72.360563 BFGS: 199 20:16:05 -1133.389945 65.162075 BFGS: 200 20:16:07 -1136.001897 62.921010 BFGS: 201 20:16:10 -1138.632924 61.022055 BFGS: 202 20:16:11 -1141.259242 59.198284 BFGS: 203 20:16:14 -1143.846547 57.486014 BFGS: 204 20:16:15 -1146.366896 56.266966 BFGS: 205 20:16:17 -1148.780934 55.840700 BFGS: 206 20:16:18 -1151.068438 55.393820 BFGS: 207 20:16:23 -1153.216525 54.914616 BFGS: 208 20:16:26 -1155.234554 54.437924 BFGS: 209 20:16:29 -1157.139229 53.945882 BFGS: 210 20:16:33 -1158.945467 53.470215 BFGS: 211 20:16:35 -1160.670431 52.992067 BFGS: 212 20:16:38 -1162.330361 52.528354 BFGS: 213 20:16:40 -1163.939915 52.059106 BFGS: 214 20:16:43 -1165.507083 51.602840 BFGS: 215 20:16:44 -1167.046914 51.133638 BFGS: 216 20:16:45 -1168.559318 50.676495 BFGS: 217 20:16:49 -1170.064751 50.191841 BFGS: 218 20:16:52 -1171.548913 49.723779 BFGS: 219 20:16:54 -1173.044407 49.220857 BFGS: 220 20:16:55 -1174.520672 48.738972 BFGS: 221 20:16:56 -1176.010837 48.230468 BFGS: 222 20:16:57 -1177.504602 47.710200 BFGS: 223 20:16:58 -1178.996723 47.184414 BFGS: 224 20:17:01 -1180.488595 46.652811 BFGS: 225 20:17:03 -1181.979469 46.115002 BFGS: 226 20:17:05 -1183.468418 45.577173 BFGS: 227 20:17:07 -1184.962372 45.025184 BFGS: 228 20:17:08 -1186.454224 44.479851 BFGS: 229 20:17:09 -1187.960652 43.915824 BFGS: 230 20:17:11 -1189.467669 43.357551 BFGS: 231 20:17:16 -1191.017188 42.767995 BFGS: 232 20:17:19 -1192.537128 42.216415 BFGS: 233 20:17:22 -1194.029995 41.680566 BFGS: 234 20:17:24 -1195.646567 41.096346 BFGS: 235 20:17:28 -1197.371706 40.425715 BFGS: 236 20:17:28 -1199.211363 39.774361 BFGS: 237 20:17:29 -1201.294304 38.972310 BFGS: 238 20:17:30 -1203.715485 38.213596 BFGS: 239 20:17:31 -1206.797060 37.050345 BFGS: 240 20:17:32 -1210.274860 36.094744 BFGS: 241 20:17:33 -1214.634507 34.498311 BFGS: 242 20:17:34 -1218.807027 33.629243 BFGS: 243 20:17:34 -1221.703272 33.265914 BFGS: 244 20:17:36 -1224.540082 33.222749 BFGS: 245 20:17:39 -1227.225741 33.334411 BFGS: 246 20:17:42 -1230.231123 32.931361 BFGS: 247 20:17:45 -1233.239404 32.505602 BFGS: 248 20:17:47 -1236.191243 31.995173 BFGS: 249 20:17:49 -1239.057268 31.511085 BFGS: 250 20:17:51 -1241.836201 31.043885 BFGS: 251 20:17:52 -1244.554412 30.614251 BFGS: 252 20:17:53 -1247.230684 30.196848 BFGS: 253 20:17:54 -1249.895319 29.799424 BFGS: 254 20:17:56 -1252.562056 29.391159 BFGS: 255 20:17:58 -1255.251816 28.980312 BFGS: 256 20:18:01 -1257.962106 28.535922 BFGS: 257 20:18:03 -1260.709249 28.071616 BFGS: 258 20:18:04 -1263.482124 27.565209 BFGS: 259 20:18:05 -1266.296757 27.035417 BFGS: 260 20:18:06 -1269.126770 26.462970 BFGS: 261 20:18:08 -1272.003254 25.877977 BFGS: 262 20:18:09 -1274.870931 25.250249 BFGS: 263 20:18:12 -1277.791468 24.625339 BFGS: 264 20:18:15 -1280.651229 23.959972 BFGS: 265 20:18:16 -1283.586720 23.991080 BFGS: 266 20:18:17 -1286.407532 24.164261 BFGS: 267 20:18:18 -1289.290767 24.499995 BFGS: 268 20:18:21 -1292.042243 24.524441 BFGS: 269 20:18:22 -1294.817674 24.603020 BFGS: 270 20:18:23 -1297.457181 24.497549 BFGS: 271 20:18:25 -1300.100321 24.385400 BFGS: 272 20:18:27 -1302.605548 24.176940 BFGS: 273 20:18:28 -1305.114105 23.953697 BFGS: 274 20:18:29 -1307.490650 23.908192 BFGS: 275 20:18:31 -1309.870613 24.113074 BFGS: 276 20:18:33 -1312.148758 24.376485 BFGS: 277 20:18:35 -1314.417777 24.499584 BFGS: 278 20:18:37 -1316.623519 24.793548 BFGS: 279 20:18:40 -1318.807844 24.875957 BFGS: 280 20:18:41 -1320.959580 25.188604 BFGS: 281 20:18:43 -1323.085043 25.249178 BFGS: 282 20:18:45 -1325.195232 25.565181 BFGS: 283 20:18:49 -1327.269634 25.618135 BFGS: 284 20:18:53 -1329.334564 25.907126 BFGS: 285 20:18:58 -1331.349483 25.969395 BFGS: 286 20:19:01 -1333.348082 26.194001 BFGS: 287 20:19:04 -1335.276285 26.275603 BFGS: 288 20:19:07 -1337.174454 26.422768 BFGS: 289 20:19:08 -1338.985702 26.517420 BFGS: 290 20:19:10 -1340.757492 26.591340 BFGS: 291 20:19:14 -1342.439362 26.686948 BFGS: 292 20:19:15 -1344.080032 26.711245 BFGS: 293 20:19:16 -1345.641969 26.799364 BFGS: 294 20:19:21 -1347.165786 26.794850 BFGS: 295 20:19:23 -1348.625824 26.868976 BFGS: 296 20:19:26 -1350.052006 26.849651 BFGS: 297 20:19:27 -1351.429262 26.905057 BFGS: 298 20:19:28 -1352.777599 26.877010 BFGS: 299 20:19:30 -1354.090154 26.912459 BFGS: 300 20:19:33 -1355.378914 26.879051 BFGS: 301 20:19:35 -1356.641604 26.898344 BFGS: 302 20:19:36 -1357.886366 26.862214 BFGS: 303 20:19:37 -1359.113270 26.866588 BFGS: 304 20:19:38 -1360.327698 26.828964 BFGS: 305 20:19:39 -1361.530545 26.822026 BFGS: 306 20:19:40 -1362.725537 26.784412 BFGS: 307 20:19:40 -1363.913817 26.769405 BFGS: 308 20:19:41 -1365.097646 26.734047 BFGS: 309 20:19:42 -1366.278094 26.713796 BFGS: 310 20:19:43 -1367.456422 26.681841 BFGS: 311 20:19:44 -1368.633330 26.659576 BFGS: 312 20:19:44 -1369.809385 26.630465 BFGS: 313 20:19:45 -1370.985777 26.609616 BFGS: 314 20:19:45 -1372.168764 26.601114 BFGS: 315 20:19:45 -1373.367693 26.607284 BFGS: 316 20:19:45 -1374.585140 26.628493 BFGS: 317 20:19:46 -1375.822833 26.662390 BFGS: 318 20:19:46 -1377.078694 26.717415 BFGS: 319 20:19:46 -1378.348620 26.777904 BFGS: 320 20:19:47 -1379.625978 26.848384 BFGS: 321 20:19:47 -1380.908531 26.888897 BFGS: 322 20:19:48 -1382.198522 26.900558 BFGS: 323 20:19:48 -1383.499611 26.846763 BFGS: 324 20:19:49 -1384.811474 26.756263 BFGS: 325 20:19:50 -1386.134998 26.597183 BFGS: 326 20:19:52 -1387.468621 26.415189 BFGS: 327 20:19:54 -1388.812420 26.164473 BFGS: 328 20:19:55 -1390.165170 25.914708 BFGS: 329 20:19:58 -1391.527257 25.583014 BFGS: 330 20:20:02 -1392.896703 25.284258 BFGS: 331 20:20:03 -1394.273877 24.881199 BFGS: 332 20:20:03 -1395.655363 24.554810 BFGS: 333 20:20:03 -1397.042201 24.085474 BFGS: 334 20:20:04 -1398.428629 23.753571 BFGS: 335 20:20:04 -1399.804960 23.230409 BFGS: 336 20:20:06 -1401.153874 22.912873 BFGS: 337 20:20:07 -1402.493431 22.366567 BFGS: 338 20:20:08 -1403.801777 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20:27:33 -1744.989385 38.618136 BFGS: 672 20:27:34 -1746.033134 38.436549 BFGS: 673 20:27:35 -1747.082944 38.238978 BFGS: 674 20:27:35 -1748.132442 38.041565 BFGS: 675 20:27:36 -1749.192008 37.824913 BFGS: 676 20:27:37 -1750.249342 37.613660 BFGS: 677 20:27:38 -1751.307235 37.384304 BFGS: 678 20:27:38 -1752.367223 37.158549 BFGS: 679 20:27:39 -1753.439496 36.910444 BFGS: 680 20:27:40 -1754.502957 36.672656 BFGS: 681 20:27:41 -1755.576794 36.412332 BFGS: 682 20:27:41 -1756.650901 36.159189 BFGS: 683 20:27:42 -1757.738567 35.882603 BFGS: 684 20:27:43 -1758.821086 35.615944 BFGS: 685 20:27:44 -1759.916272 35.326477 BFGS: 686 20:27:44 -1761.005174 35.047612 BFGS: 687 20:27:45 -1762.110798 34.750032 BFGS: 688 20:27:46 -1763.208680 34.456943 BFGS: 689 20:27:47 -1764.318426 34.142613 BFGS: 690 20:27:47 -1765.429211 33.833742 BFGS: 691 20:27:48 -1766.545448 33.511404 BFGS: 692 20:27:49 -1767.663128 33.191126 BFGS: 693 20:27:50 -1768.796085 32.847274 BFGS: 694 20:27:50 -1769.923883 32.512512 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2.884436 BFGS: 1930 20:59:46 -2615.345074 3.013414 BFGS: 1931 20:59:47 -2615.414742 3.104729 BFGS: 1932 20:59:48 -2615.491642 3.165707 BFGS: 1933 20:59:49 -2615.575276 3.198274 BFGS: 1934 20:59:50 -2615.662374 3.209414 BFGS: 1935 20:59:51 -2615.753339 3.195914 BFGS: 1936 20:59:52 -2615.844634 3.177592 BFGS: 1937 20:59:53 -2615.937476 3.141455 BFGS: 1938 20:59:54 -2616.030816 3.094399 BFGS: 1939 20:59:55 -2616.123529 3.039888 BFGS: 1940 20:59:55 -2616.215009 2.979784 BFGS: 1941 20:59:56 -2616.303097 2.920878 BFGS: 1942 20:59:57 -2616.390547 2.855518 BFGS: 1943 20:59:58 -2616.474154 2.805363 BFGS: 1944 20:59:59 -2616.554280 2.771405 BFGS: 1945 21:00:01 -2616.633805 2.744220 BFGS: 1946 21:00:01 -2616.711176 2.720052 BFGS: 1947 21:00:02 -2616.785959 2.701992 BFGS: 1948 21:00:04 -2616.860250 2.689566 BFGS: 1949 21:00:06 -2616.933030 2.680881 BFGS: 1950 21:00:07 -2617.006065 2.674941 BFGS: 1951 21:00:09 -2617.078173 2.668161 BFGS: 1952 21:00:11 -2617.150420 2.661532 BFGS: 1953 21:00:12 -2617.224133 2.655383 BFGS: 1954 21:00:13 -2617.297392 2.651173 BFGS: 1955 21:00:14 -2617.372584 2.646869 BFGS: 1956 21:00:16 -2617.449213 2.643657 BFGS: 1957 21:00:17 -2617.527793 2.636220 BFGS: 1958 21:00:19 -2617.606737 2.629729 BFGS: 1959 21:00:19 -2617.688010 2.620983 BFGS: 1960 21:00:21 -2617.770556 2.609624 BFGS: 1961 21:00:24 -2617.853734 2.691890 BFGS: 1962 21:00:29 -2617.938421 2.829788 BFGS: 1963 21:00:33 -2618.023561 2.965102 BFGS: 1964 21:00:34 -2618.109901 3.102782 BFGS: 1965 21:00:35 -2618.197027 3.240516 BFGS: 1966 21:00:36 -2618.284205 3.378091 BFGS: 1967 21:00:37 -2618.372213 3.515813 BFGS: 1968 21:00:38 -2618.458224 3.656365 BFGS: 1969 21:00:39 -2618.546921 3.793545 BFGS: 1970 21:00:40 -2618.635050 3.933301 BFGS: 1971 21:00:42 -2618.723855 4.070962 BFGS: 1972 21:00:43 -2618.812411 4.208997 BFGS: 1973 21:00:43 -2618.901142 4.345650 BFGS: 1974 21:00:44 -2618.989805 4.481657 BFGS: 1975 21:00:45 -2619.077356 4.614910 BFGS: 1976 21:00:46 -2619.165115 4.747423 BFGS: 1977 21:00:47 -2619.253107 4.877777 BFGS: 1978 21:00:48 -2619.341376 5.005629 BFGS: 1979 21:00:49 -2619.428392 5.134485 BFGS: 1980 21:00:49 -2619.516195 5.255448 BFGS: 1981 21:00:50 -2619.603917 5.375449 BFGS: 1982 21:00:51 -2619.691268 5.489639 BFGS: 1983 21:00:52 -2619.779056 5.601780 BFGS: 1984 21:00:53 -2619.865670 5.707431 BFGS: 1985 21:00:53 -2619.953410 5.812022 BFGS: 1986 21:00:55 -2620.040075 5.907089 BFGS: 1987 21:00:55 -2620.127679 6.004315 BFGS: 1988 21:00:56 -2620.213015 6.083516 BFGS: 1989 21:00:57 -2620.300654 6.174274 BFGS: 1990 21:00:58 -2620.385879 6.236676 BFGS: 1991 21:00:59 -2620.473427 6.326266 BFGS: 1992 21:01:00 -2620.557937 6.365582 BFGS: 1993 21:01:00 -2620.645724 6.449515 BFGS: 1994 21:01:01 -2620.729935 6.462922 BFGS: 1995 21:01:02 -2620.817861 6.544313 BFGS: 1996 21:01:03 -2620.900471 6.535205 BFGS: 1997 21:01:04 -2620.988587 6.604508 BFGS: 1998 21:01:04 -2621.072943 6.583142 BFGS: 1999 21:01:05 -2621.160996 6.628486 BFGS: 2000 21:01:06 -2621.247383 6.600326 BFGS: 2001 21:01:07 -2621.335977 6.621423 BFGS: 2002 21:01:08 -2621.423380 6.583737 BFGS: 2003 21:01:08 -2621.515263 6.625264 BFGS: 2004 21:01:09 -2621.606493 6.795376 BFGS: 2005 21:01:10 -2621.702976 6.973578 BFGS: 2006 21:01:11 -2621.800693 7.153938 BFGS: 2007 21:01:12 -2621.903958 7.342328 BFGS: 2008 21:01:12 -2622.008132 7.528740 BFGS: 2009 21:01:13 -2622.121238 7.730108 BFGS: 2010 21:01:14 -2622.234732 7.928049 BFGS: 2011 21:01:15 -2622.360423 8.143526 BFGS: 2012 21:01:15 -2622.488198 8.352390 BFGS: 2013 21:01:16 -2622.630067 8.577073 BFGS: 2014 21:01:17 -2622.775069 8.795587 BFGS: 2015 21:01:18 -2622.936735 9.027269 BFGS: 2016 21:01:18 -2623.102578 9.249651 BFGS: 2017 21:01:19 -2623.287576 9.480547 BFGS: 2018 21:01:20 -2623.479721 9.709100 BFGS: 2019 21:01:21 -2623.693949 9.934398 BFGS: 2020 21:01:22 -2623.917178 10.148013 BFGS: 2021 21:01:22 -2624.169788 10.356082 BFGS: 2022 21:01:23 -2624.429284 10.538189 BFGS: 2023 21:01:24 -2624.729467 10.710306 BFGS: 2024 21:01:25 -2625.027133 10.827362 BFGS: 2025 21:01:25 -2625.379801 10.918421 BFGS: 2026 21:01:26 -2625.735977 10.948562 BFGS: 2027 21:01:27 -2626.157823 10.902602 BFGS: 2028 21:01:28 -2626.563302 10.780760 BFGS: 2029 21:01:29 -2627.046543 10.536309 BFGS: 2030 21:01:29 -2627.458640 10.258637 BFGS: 2031 21:01:30 -2627.963038 9.835368 BFGS: 2032 21:01:31 -2628.356660 9.463176 BFGS: 2033 21:01:32 -2628.817646 8.979735 BFGS: 2034 21:01:32 -2629.175377 8.592182 BFGS: 2035 21:01:33 -2629.567308 8.158125 BFGS: 2036 21:01:34 -2629.891532 7.799751 BFGS: 2037 21:01:35 -2630.224454 7.429870 BFGS: 2038 21:01:36 -2630.515557 7.108538 BFGS: 2039 21:01:38 -2630.804961 6.788639 BFGS: 2040 21:01:39 -2631.067943 6.494532 BFGS: 2041 21:01:40 -2631.322260 6.208597 BFGS: 2042 21:01:42 -2631.556242 5.935279 BFGS: 2043 21:01:43 -2631.780391 5.664886 BFGS: 2044 21:01:45 -2631.988645 5.401683 BFGS: 2045 21:01:47 -2632.185293 5.144711 BFGS: 2046 21:01:49 -2632.368367 4.888259 BFGS: 2047 21:01:51 -2632.538763 4.640670 BFGS: 2048 21:01:52 -2632.696398 4.390296 BFGS: 2049 21:01:53 -2632.842685 4.146898 BFGS: 2050 21:01:54 -2632.977873 3.895692 BFGS: 2051 21:01:55 -2633.100334 3.655243 BFGS: 2052 21:01:55 -2633.212493 3.404550 BFGS: 2053 21:01:56 -2633.311446 3.167825 BFGS: 2054 21:01:57 -2633.400971 2.916373 BFGS: 2055 21:01:58 -2633.476745 2.677234 BFGS: 2056 21:01:59 -2633.542728 2.431505 BFGS: 2057 21:02:00 -2633.595733 2.239621 BFGS: 2058 21:02:00 -2633.638499 2.233904 BFGS: 2059 21:02:01 -2633.668927 2.249577 BFGS: 2060 21:02:02 -2633.689007 2.226495 BFGS: 2061 21:02:03 -2633.698380 2.239483 BFGS: 2062 21:02:04 -2633.700941 2.193933 BFGS: 2063 21:02:04 -2633.703955 2.161624 BFGS: 2064 21:02:05 -2633.706460 2.127892 BFGS: 2065 21:02:06 -2633.713295 2.031469 BFGS: 2066 21:02:07 -2633.720943 1.930833 BFGS: 2067 21:02:08 -2633.732077 1.763478 BFGS: 2068 21:02:08 -2633.746293 1.611414 BFGS: 2069 21:02:09 -2633.767263 1.431784 BFGS: 2070 21:02:10 -2633.799661 2.047665 BFGS: 2071 21:02:11 -2633.852124 2.842871 BFGS: 2072 21:02:11 -2633.923558 3.269184 BFGS: 2073 21:02:12 -2633.985514 3.162419 BFGS: 2074 21:02:13 -2634.042418 2.759308 BFGS: 2075 21:02:14 -2634.091007 2.184156 BFGS: 2076 21:02:15 -2634.124241 1.548385 BFGS: 2077 21:02:16 -2634.132985 1.546187 BFGS: 2078 21:02:16 -2634.135510 1.588621 BFGS: 2079 21:02:17 -2634.137598 1.612753 BFGS: 2080 21:02:18 -2634.138538 1.651372 BFGS: 2081 21:02:19 -2634.139432 1.682183 BFGS: 2082 21:02:20 -2634.139891 1.697462 BFGS: 2083 21:02:21 -2634.140160 1.693862 BFGS: 2084 21:02:21 -2634.140300 1.687388 BFGS: 2085 21:02:22 -2634.140396 1.682803 BFGS: 2086 21:02:23 -2634.140448 1.680028 BFGS: 2087 21:02:24 -2634.140497 1.682559 BFGS: 2088 21:02:24 -2634.140514 1.681659 BFGS: 2089 21:02:25 -2634.140531 1.684875 BFGS: 2090 21:02:27 -2634.140535 1.682520 BFGS: 2091 21:02:28 -2634.140538 1.680200 BFGS: 2092 21:02:29 -2634.140538 1.678791 BFGS: 2093 21:02:30 -2634.140539 1.676183 BFGS: 2094 21:02:31 -2634.140539 1.675637 BFGS: 2095 21:02:32 -2634.140540 1.673748 BFGS: 2096 21:02:33 -2634.140541 1.672940 BFGS: 2097 21:02:33 -2634.140544 1.671903 BFGS: 2098 21:02:34 -2634.140550 1.671360 BFGS: 2099 21:02:35 -2634.140565 1.671312 BFGS: 2100 21:02:36 -2634.140602 1.672555 BFGS: 2101 21:02:37 -2634.140698 1.675919 BFGS: 2102 21:02:38 -2634.140941 1.683307 BFGS: 2103 21:02:39 -2634.141565 1.697412 BFGS: 2104 21:02:40 -2634.143169 1.723065 BFGS: 2105 21:02:41 -2634.147302 1.767399 BFGS: 2106 21:02:42 -2634.157930 1.909462 BFGS: 2107 21:02:43 -2634.185029 2.237195 BFGS: 2108 21:02:44 -2634.222805 2.492960 BFGS: 2109 21:02:45 -2634.268176 2.666521 BFGS: 2110 21:02:46 -2634.319216 2.782839 BFGS: 2111 21:02:47 -2634.374315 2.857959 BFGS: 2112 21:02:48 -2634.430574 2.902600 BFGS: 2113 21:02:50 -2634.489808 2.925125 BFGS: 2114 21:02:51 -2634.550446 2.929563 BFGS: 2115 21:02:51 -2634.611801 2.916111 BFGS: 2116 21:02:52 -2634.675267 2.890629 BFGS: 2117 21:02:53 -2634.736539 2.856870 BFGS: 2118 21:02:54 -2634.799236 2.812642 BFGS: 2119 21:02:55 -2634.861781 2.759363 BFGS: 2120 21:02:56 -2634.923145 2.700896 BFGS: 2121 21:02:57 -2634.986991 2.629240 BFGS: 2122 21:02:58 -2635.048124 2.543378 BFGS: 2123 21:02:59 -2635.110568 2.447795 BFGS: 2124 21:03:00 -2635.171600 2.343599 BFGS: 2125 21:03:01 -2635.228234 2.237339 BFGS: 2126 21:03:01 -2635.285810 2.117118 BFGS: 2127 21:03:02 -2635.340929 1.987122 BFGS: 2128 21:03:03 -2635.393816 1.842587 BFGS: 2129 21:03:04 -2635.442144 1.692649 BFGS: 2130 21:03:05 -2635.488452 1.523119 BFGS: 2131 21:03:06 -2635.529416 1.344525 BFGS: 2132 21:03:07 -2635.566218 1.145701 BFGS: 2133 21:03:08 -2635.596453 0.937306 BFGS: 2134 21:03:09 -2635.620895 0.705416 BFGS: 2135 21:03:10 -2635.636901 0.465441 BFGS: 2136 21:03:11 -2635.645504 0.165863 BFGS: 2137 21:03:11 -2635.645961 0.051183 BFGS: 2138 21:03:12 -2635.646102 0.045370 BFGS: 2139 21:03:13 -2635.646165 0.026861 BFGS: 2140 21:03:14 -2635.646198 0.012521 BFGS: 2141 21:03:15 -2635.646206 0.002417 BFGS: 2142 21:03:16 -2635.646206 0.001068 BFGS: 2143 21:03:17 -2635.646206 0.000393 BFGS: 2144 21:03:18 -2635.646206 0.000094 BFGS: 2145 21:03:18 -2635.646206 0.000040 BFGS: 2146 21:03:19 -2635.646206 0.000019 BFGS: 2147 21:03:20 -2635.646206 0.000005 BFGS: 2148 21:03:21 -2635.646206 0.000001 BFGS: 2149 21:03:22 -2635.646206 0.000000 BFGS: 2150 21:03:23 -2635.646206 0.000000 BFGS: 2151 21:03:24 -2635.646206 0.000000 BFGS: 2152 21:03:25 -2635.646206 0.000000 BFGS: 2153 21:03:25 -2635.646206 0.000000 BFGS: 2154 21:03:26 -2635.646206 0.000000 BFGS: 2155 21:03:27 -2635.646206 0.000000 BFGS: 2156 21:03:28 -2635.646206 0.000000 Minimization converged after 2156 steps. Maximum force component: 4.469692978313188e-09 eV/Angstrom Maximum stress component: 7.097455682842408e-11 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 = [[2.24869296e-01 1.00772198e-31 3.58672273e-01] [7.75130704e-01 1.37162158e-31 6.41327727e-01] [7.24869296e-01 5.00000000e-01 3.58672273e-01] [2.75130704e-01 5.00000000e-01 6.41327727e-01] [1.25329468e-01 0.00000000e+00 5.26768607e-01] [8.74670532e-01 1.57456559e-32 4.73231393e-01] [6.25329468e-01 5.00000000e-01 5.26768607e-01] [3.74670532e-01 5.00000000e-01 4.73231393e-01] [9.97860765e-01 1.67953663e-32 7.88087129e-01] [2.13923508e-03 0.00000000e+00 2.11912871e-01] [4.97860765e-01 5.00000000e-01 7.88087129e-01] [5.02139235e-01 5.00000000e-01 2.11912871e-01] [1.90606797e-01 1.15468144e-32 6.63118931e-01] [8.09393203e-01 6.99806931e-33 3.36881069e-01] [6.90606797e-01 5.00000000e-01 6.63118931e-01] [3.09393203e-01 5.00000000e-01 3.36881069e-01] [3.43301579e-02 7.31705785e-02 5.36092008e-01] [9.65669842e-01 7.31705785e-02 4.63907992e-01] [5.34330158e-01 5.73170579e-01 5.36092008e-01] [4.65669842e-01 5.73170579e-01 4.63907992e-01] [9.65669842e-01 9.26829421e-01 4.63907992e-01] [3.43301579e-02 9.26829421e-01 5.36092008e-01] [4.65669842e-01 4.26829421e-01 4.63907992e-01] [5.34330158e-01 4.26829421e-01 5.36092008e-01] [2.11435844e-01 9.24644927e-01 1.14750111e-02] [7.88564156e-01 9.24644927e-01 9.88524989e-01] [7.11435844e-01 4.24644927e-01 1.14750111e-02] [2.88564156e-01 4.24644927e-01 9.88524989e-01] [7.88564156e-01 7.53550732e-02 9.88524989e-01] [2.11435844e-01 7.53550732e-02 1.14750111e-02] [2.88564156e-01 5.75355073e-01 9.88524989e-01] [7.11435844e-01 5.75355073e-01 1.14750111e-02] [2.46044149e-01 1.86114100e-01 8.83845941e-01] [7.53955851e-01 1.86114100e-01 1.16154059e-01] [7.46044149e-01 6.86114100e-01 8.83845941e-01] [2.53955851e-01 6.86114100e-01 1.16154059e-01] [7.53955851e-01 8.13885900e-01 1.16154059e-01] [2.46044149e-01 8.13885900e-01 8.83845941e-01] [2.53955851e-01 3.13885900e-01 1.16154059e-01] [7.46044149e-01 3.13885900e-01 8.83845941e-01] [1.92979314e-01 1.44843381e-01 6.22418840e-01] [8.07020686e-01 1.44843381e-01 3.77581160e-01] [6.92979314e-01 6.44843381e-01 6.22418840e-01] [3.07020686e-01 6.44843381e-01 3.77581160e-01] [8.07020686e-01 8.55156619e-01 3.77581160e-01] [1.92979314e-01 8.55156619e-01 6.22418840e-01] [3.07020686e-01 3.55156619e-01 3.77581160e-01] [6.92979314e-01 3.55156619e-01 6.22418840e-01] [1.49060344e-01 7.45867457e-02 8.65309083e-01] [8.50939656e-01 7.45867457e-02 1.34690917e-01] [6.49060344e-01 5.74586746e-01 8.65309083e-01] [3.50939656e-01 5.74586746e-01 1.34690917e-01] [8.50939656e-01 9.25413254e-01 1.34690917e-01] [1.49060344e-01 9.25413254e-01 8.65309083e-01] [3.50939656e-01 4.25413254e-01 1.34690917e-01] [6.49060344e-01 4.25413254e-01 8.65309083e-01] [1.65654768e-01 9.28413300e-01 2.86569125e-01] [8.34345232e-01 9.28413300e-01 7.13430875e-01] [6.65654768e-01 4.28413300e-01 2.86569125e-01] [3.34345232e-01 4.28413300e-01 7.13430875e-01] [8.34345232e-01 7.15867000e-02 7.13430875e-01] [1.65654768e-01 7.15867000e-02 2.86569125e-01] [3.34345232e-01 5.71586700e-01 7.13430875e-01] [6.65654768e-01 5.71586700e-01 2.86569125e-01] [2.86264550e-01 6.99806931e-34 9.00727815e-01] [7.13735450e-01 3.10539326e-32 9.92721850e-02] [7.86264550e-01 5.00000000e-01 9.00727815e-01] [2.13735450e-01 5.00000000e-01 9.92721850e-02] [7.93941819e-02 3.47716569e-33 3.40297510e-02] [9.20605818e-01 3.28909257e-32 9.65970249e-01] [5.79394182e-01 5.00000000e-01 3.40297510e-02] [4.20605818e-01 5.00000000e-01 9.65970249e-01] [1.03107440e-01 1.88029611e-01 4.94226365e-01] [8.96892560e-01 1.88029611e-01 5.05773635e-01] [6.03107440e-01 6.88029611e-01 4.94226365e-01] [3.96892560e-01 6.88029611e-01 5.05773635e-01] [8.96892560e-01 8.11970389e-01 5.05773635e-01] [1.03107440e-01 8.11970389e-01 4.94226365e-01] [3.96892560e-01 3.11970389e-01 5.05773635e-01] [6.03107440e-01 3.11970389e-01 4.94226365e-01] [1.70712542e-01 2.49326246e-01 6.29514405e-02] [8.29287458e-01 2.49326246e-01 9.37048559e-01] [6.70712542e-01 7.49326246e-01 6.29514405e-02] [3.29287458e-01 7.49326246e-01 9.37048559e-01] [8.29287458e-01 7.50673754e-01 9.37048559e-01] [1.70712542e-01 7.50673754e-01 6.29514405e-02] [3.29287458e-01 2.50673754e-01 9.37048559e-01] [6.70712542e-01 2.50673754e-01 6.29514405e-02] [2.74152367e-01 8.46252368e-01 4.01575939e-01] [7.25847633e-01 8.46252368e-01 5.98424061e-01] [7.74152367e-01 3.46252368e-01 4.01575939e-01] [2.25847633e-01 3.46252368e-01 5.98424061e-01] [7.25847633e-01 1.53747632e-01 5.98424061e-01] [2.74152367e-01 1.53747632e-01 4.01575939e-01] [2.25847633e-01 6.53747632e-01 5.98424061e-01] [7.74152367e-01 6.53747632e-01 4.01575939e-01]] cellpar = Cell([[19.163608749479202, -9.085133167586945e-17, -4.069882113042364], [7.228130936209473e-17, 8.806680172396781, 1.7753716817797656e-16], [0.2528343551814766, 4.719422638005343e-17, 3.1159107600613574]]) forces = [[-4.22810302e-09 2.41752026e-26 1.16848287e-09] [ 4.22810302e-09 -2.41752026e-26 -1.16848287e-09] [-4.22810302e-09 2.41752026e-26 1.16848287e-09] [ 4.22810302e-09 -2.41752026e-26 -1.16848287e-09] [-2.00790855e-09 -6.33986407e-26 -4.34949381e-09] [ 2.00790855e-09 6.33986407e-26 4.34949381e-09] [-2.00790855e-09 -6.33986407e-26 -4.34949381e-09] [ 2.00790855e-09 6.33986407e-26 4.34949381e-09] [-3.07086697e-10 1.48342225e-27 6.70239761e-11] [ 3.07086697e-10 -1.48342225e-27 -6.70239761e-11] [-3.07086697e-10 1.48342225e-27 6.70239761e-11] [ 3.07086697e-10 -1.48342225e-27 -6.70239761e-11] [ 1.29044509e-10 -1.73112236e-26 -1.12117600e-09] [-1.29044509e-10 1.73112236e-26 1.12117600e-09] [ 1.29044509e-10 -1.73112236e-26 -1.12117600e-09] [-1.29044509e-10 1.73112236e-26 1.12117600e-09] [-1.40200633e-09 -2.51428727e-09 1.36238155e-09] [ 1.40200633e-09 -2.51428727e-09 -1.36238155e-09] [-1.40200633e-09 -2.51428727e-09 1.36238155e-09] [ 1.40200633e-09 -2.51428727e-09 -1.36238155e-09] [ 1.40200633e-09 2.51428727e-09 -1.36238155e-09] [-1.40200633e-09 2.51428727e-09 1.36238155e-09] [ 1.40200633e-09 2.51428727e-09 -1.36238155e-09] [-1.40200633e-09 2.51428727e-09 1.36238155e-09] [-1.45047692e-09 -1.34510773e-09 -1.09712401e-09] [ 1.45047692e-09 -1.34510773e-09 1.09712401e-09] [-1.45047692e-09 -1.34510773e-09 -1.09712401e-09] [ 1.45047692e-09 -1.34510773e-09 1.09712401e-09] [ 1.45047692e-09 1.34510773e-09 1.09712401e-09] [-1.45047692e-09 1.34510773e-09 -1.09712401e-09] [ 1.45047692e-09 1.34510773e-09 1.09712401e-09] [-1.45047692e-09 1.34510773e-09 -1.09712401e-09] [ 3.11352264e-10 -1.74782845e-09 2.77070926e-09] [-3.11352264e-10 -1.74782845e-09 -2.77070926e-09] [ 3.11352264e-10 -1.74782845e-09 2.77070926e-09] [-3.11352264e-10 -1.74782845e-09 -2.77070926e-09] [-3.11352264e-10 1.74782845e-09 -2.77070926e-09] [ 3.11352264e-10 1.74782845e-09 2.77070926e-09] [-3.11352264e-10 1.74782845e-09 -2.77070926e-09] [ 3.11352264e-10 1.74782845e-09 2.77070926e-09] [-1.00727503e-09 3.05524506e-09 -2.69362831e-10] [ 1.00727503e-09 3.05524506e-09 2.69362831e-10] [-1.00727503e-09 3.05524506e-09 -2.69362831e-10] [ 1.00727503e-09 3.05524506e-09 2.69362831e-10] [ 1.00727503e-09 -3.05524506e-09 2.69362831e-10] [-1.00727503e-09 -3.05524506e-09 -2.69362831e-10] [ 1.00727503e-09 -3.05524506e-09 2.69362831e-10] [-1.00727503e-09 -3.05524506e-09 -2.69362831e-10] [ 2.86737409e-09 2.09427520e-09 9.15084878e-11] [-2.86737409e-09 2.09427520e-09 -9.15084878e-11] [ 2.86737409e-09 2.09427520e-09 9.15084878e-11] [-2.86737409e-09 2.09427520e-09 -9.15084878e-11] [-2.86737409e-09 -2.09427520e-09 -9.15084878e-11] [ 2.86737409e-09 -2.09427520e-09 9.15084878e-11] [-2.86737409e-09 -2.09427520e-09 -9.15084878e-11] [ 2.86737409e-09 -2.09427520e-09 9.15084878e-11] [ 1.91317100e-09 1.87728153e-09 1.62937787e-10] [-1.91317100e-09 1.87728153e-09 -1.62937787e-10] [ 1.91317100e-09 1.87728153e-09 1.62937787e-10] [-1.91317100e-09 1.87728153e-09 -1.62937787e-10] [-1.91317100e-09 -1.87728153e-09 -1.62937787e-10] [ 1.91317100e-09 -1.87728153e-09 1.62937787e-10] [-1.91317100e-09 -1.87728153e-09 -1.62937787e-10] [ 1.91317100e-09 -1.87728153e-09 1.62937787e-10] [-1.64065272e-09 9.63967560e-27 4.70366230e-10] [ 1.64065272e-09 -9.63967560e-27 -4.70366230e-10] [-1.64065272e-09 9.63967560e-27 4.70366230e-10] [ 1.64065272e-09 -9.63967560e-27 -4.70366230e-10] [-4.46969298e-09 6.82640227e-26 4.03247672e-09] [ 4.46969298e-09 -6.82640227e-26 -4.03247672e-09] [-4.46969298e-09 6.82640227e-26 4.03247672e-09] [ 4.46969298e-09 -6.82640227e-26 -4.03247672e-09] [ 1.30634481e-09 1.26237172e-09 2.46404024e-09] [-1.30634481e-09 1.26237172e-09 -2.46404024e-09] [ 1.30634481e-09 1.26237172e-09 2.46404024e-09] [-1.30634481e-09 1.26237172e-09 -2.46404024e-09] [-1.30634481e-09 -1.26237172e-09 -2.46404024e-09] [ 1.30634481e-09 -1.26237172e-09 2.46404024e-09] [-1.30634481e-09 -1.26237172e-09 -2.46404024e-09] [ 1.30634481e-09 -1.26237172e-09 2.46404024e-09] [-1.46841043e-10 -1.32097019e-09 -3.46337914e-09] [ 1.46841043e-10 -1.32097019e-09 3.46337914e-09] [-1.46841043e-10 -1.32097019e-09 -3.46337914e-09] [ 1.46841043e-10 -1.32097019e-09 3.46337914e-09] [ 1.46841043e-10 1.32097019e-09 3.46337914e-09] [-1.46841043e-10 1.32097019e-09 -3.46337914e-09] [ 1.46841043e-10 1.32097019e-09 3.46337914e-09] [-1.46841043e-10 1.32097019e-09 -3.46337914e-09] [ 8.73512226e-10 -5.10087593e-10 1.35504223e-09] [-8.73512226e-10 -5.10087593e-10 -1.35504223e-09] [ 8.73512226e-10 -5.10087593e-10 1.35504223e-09] [-8.73512226e-10 -5.10087593e-10 -1.35504223e-09] [-8.73512226e-10 5.10087593e-10 -1.35504223e-09] [ 8.73512226e-10 5.10087593e-10 1.35504223e-09] [-8.73512226e-10 5.10087593e-10 -1.35504223e-09] [ 8.73512226e-10 5.10087593e-10 1.35504223e-09]] stress = [ 6.26065729e-11 -5.44588211e-11 7.09745568e-11 1.34536256e-28 -9.37235695e-13 -6.09060038e-28] energy per atom = -27.454647981185275 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0