element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_2ghi4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'y3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.375', '1.6462953', '0.96721495', '158.0093', '0.096012446', '0.27123811', '0.56079926', '0.82142989', '0.93387838', '0.17737524', '0.70610318', '0.56443305', '0.69414831', '0.71530866', '0.02531264', '0.59903848', '0.81076724', '0.28787689', '0.88339149', '0.60811302', '0.21326127', '0.4383516', '0.75098676', '0.82270053', '0.031163297', '0.67901558', '0.72181474', '0.76002889', '0.56734201', '0.18842256'] 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', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.09601245 0. ] [0. 0.27123811 0. ] [0. 0.06079926 0.5 ] [0.88755151 0. 0.7089814 ] [0.11294219 0.20610318 0.79031743] [0.16883567 0.21530866 0.36298398] [0.81116159 0.31076724 0.91020007] [0.17013022 0.10811302 0.55352171] [0.11565107 0.25098676 0.05400267] [0.80934856 0.17901558 0.34051185] [0.07160633 0.06734201 0.33163522]] spacegroup = 12 cell = [[14.372, 0, 0], [0, 22.0192, 0], [-2.2464020802873, 0, 4.508107356051]] ========================================= Step Time Energy fmax BFGS: 0 09:47:31 -321.505088 22.9528 BFGS: 1 09:47:31 -369.031960 22.7113 BFGS: 2 09:47:31 -400.511358 17.3539 BFGS: 3 09:47:31 -421.409558 21.6446 BFGS: 4 09:47:31 -441.699545 13.1061 BFGS: 5 09:47:31 -457.573567 12.5115 BFGS: 6 09:47:31 -467.983942 10.0071 BFGS: 7 09:47:31 -476.822672 8.1035 BFGS: 8 09:47:31 -483.224765 6.4087 BFGS: 9 09:47:31 -488.195132 5.1814 BFGS: 10 09:47:32 -492.001132 3.9620 BFGS: 11 09:47:32 -495.117938 3.8875 BFGS: 12 09:47:32 -497.978650 4.4746 BFGS: 13 09:47:32 -500.832289 4.9889 BFGS: 14 09:47:32 -503.907901 6.0932 BFGS: 15 09:47:32 -507.566650 7.9121 BFGS: 16 09:47:32 -512.162291 9.7099 BFGS: 17 09:47:32 -517.275928 9.1967 BFGS: 18 09:47:32 -520.812693 5.8036 BFGS: 19 09:47:32 -523.822189 5.8980 BFGS: 20 09:47:32 -526.893804 8.6612 BFGS: 21 09:47:32 -529.812649 10.3666 BFGS: 22 09:47:32 -532.550411 11.4514 BFGS: 23 09:47:32 -534.668600 12.3266 BFGS: 24 09:47:32 -537.332154 9.9074 BFGS: 25 09:47:32 -539.946679 8.9642 BFGS: 26 09:47:32 -542.516002 8.4056 BFGS: 27 09:47:32 -545.091296 7.7912 BFGS: 28 09:47:32 -547.652686 8.3977 BFGS: 29 09:47:33 -550.199433 8.8889 BFGS: 30 09:47:33 -552.710027 9.4312 BFGS: 31 09:47:33 -555.180694 9.7941 BFGS: 32 09:47:33 -557.593504 10.1950 BFGS: 33 09:47:33 -559.951178 10.4591 BFGS: 34 09:47:33 -562.250462 10.7089 BFGS: 35 09:47:33 -564.500459 10.9929 BFGS: 36 09:47:33 -566.715830 11.0056 BFGS: 37 09:47:33 -568.891654 11.5134 BFGS: 38 09:47:33 -571.072442 11.1490 BFGS: 39 09:47:33 -573.222325 11.7436 BFGS: 40 09:47:33 -575.394345 11.5031 BFGS: 41 09:47:33 -577.560522 11.8350 BFGS: 42 09:47:33 -579.748560 11.7209 BFGS: 43 09:47:33 -581.926753 11.9346 BFGS: 44 09:47:33 -584.112373 11.7969 BFGS: 45 09:47:33 -586.282395 11.9431 BFGS: 46 09:47:33 -588.452712 11.7279 BFGS: 47 09:47:33 -590.597744 11.7963 BFGS: 48 09:47:33 -592.735009 11.5062 BFGS: 49 09:47:33 -594.843379 11.4816 BFGS: 50 09:47:33 -596.941619 11.1505 BFGS: 51 09:47:33 -599.016497 11.0371 BFGS: 52 09:47:34 -601.085222 10.7096 BFGS: 53 09:47:34 -603.138449 10.5181 BFGS: 54 09:47:34 -605.186078 10.2760 BFGS: 55 09:47:34 -607.226139 10.1254 BFGS: 56 09:47:34 -609.265824 9.9665 BFGS: 57 09:47:34 -611.304203 9.7950 BFGS: 58 09:47:34 -613.343267 9.6141 BFGS: 59 09:47:34 -615.382871 9.4291 BFGS: 60 09:47:34 -617.424512 9.2299 BFGS: 61 09:47:34 -619.464328 9.0317 BFGS: 62 09:47:34 -621.503884 8.8359 BFGS: 63 09:47:34 -623.544622 8.6557 BFGS: 64 09:47:34 -625.592663 8.4929 BFGS: 65 09:47:34 -627.647357 8.3649 BFGS: 66 09:47:34 -629.721509 8.4125 BFGS: 67 09:47:34 -631.814428 8.3232 BFGS: 68 09:47:34 -633.914348 8.2598 BFGS: 69 09:47:34 -636.071041 8.3448 BFGS: 70 09:47:34 -638.302737 8.5194 BFGS: 71 09:47:35 -640.630984 8.8054 BFGS: 72 09:47:35 -643.083495 9.2225 BFGS: 73 09:47:35 -645.692367 9.8052 BFGS: 74 09:47:35 -648.489897 10.5942 BFGS: 75 09:47:35 -651.493191 11.6350 BFGS: 76 09:47:35 -654.696960 12.9603 BFGS: 77 09:47:35 -658.064433 14.5865 BFGS: 78 09:47:35 -661.553065 16.5064 BFGS: 79 09:47:35 -665.135147 18.6975 BFGS: 80 09:47:35 -668.825671 21.1233 BFGS: 81 09:47:35 -672.709586 23.7002 BFGS: 82 09:47:35 -676.612751 26.0588 BFGS: 83 09:47:35 -680.343982 28.3350 BFGS: 84 09:47:35 -683.647700 31.8988 BFGS: 85 09:47:35 -688.033994 33.3006 BFGS: 86 09:47:35 -692.382361 34.9628 BFGS: 87 09:47:35 -696.134598 36.2221 BFGS: 88 09:47:35 -699.476339 37.3645 BFGS: 89 09:47:35 -702.854061 37.6775 BFGS: 90 09:47:36 -706.280628 37.8754 BFGS: 91 09:47:36 -709.738478 37.9290 BFGS: 92 09:47:36 -713.155906 37.8240 BFGS: 93 09:47:36 -716.458451 37.1983 BFGS: 94 09:47:36 -719.612232 36.5218 BFGS: 95 09:47:36 -722.724360 35.5609 BFGS: 96 09:47:36 -725.779380 35.0577 BFGS: 97 09:47:36 -728.877745 34.1713 BFGS: 98 09:47:36 -731.970533 33.5260 BFGS: 99 09:47:36 -735.085135 32.8452 BFGS: 100 09:47:36 -738.202278 32.2097 BFGS: 101 09:47:37 -741.322033 31.5928 BFGS: 102 09:47:37 -744.443193 31.0067 BFGS: 103 09:47:37 -747.543629 30.5483 BFGS: 104 09:47:37 -750.893889 29.7081 BFGS: 105 09:47:37 -754.253519 28.9356 BFGS: 106 09:47:37 -757.679980 28.1796 BFGS: 107 09:47:38 -761.222138 27.4547 BFGS: 108 09:47:38 -764.951945 26.7354 BFGS: 109 09:47:38 -768.943898 26.0654 BFGS: 110 09:47:38 -773.313760 25.3828 BFGS: 111 09:47:38 -778.184805 24.8390 BFGS: 112 09:47:38 -783.804290 24.1656 BFGS: 113 09:47:38 -790.383516 23.9636 BFGS: 114 09:47:38 -798.517284 22.8397 BFGS: 115 09:47:38 -806.258770 21.7620 BFGS: 116 09:47:38 -813.963075 22.4639 BFGS: 117 09:47:38 -821.044247 22.1898 BFGS: 118 09:47:38 -827.291292 22.1365 BFGS: 119 09:47:38 -832.938281 20.9532 BFGS: 120 09:47:38 -838.293235 20.6478 BFGS: 121 09:47:38 -843.658074 19.8585 BFGS: 122 09:47:38 -848.773461 18.6189 BFGS: 123 09:47:38 -856.331197 17.4377 BFGS: 124 09:47:38 -866.088172 15.8682 BFGS: 125 09:47:39 -877.594794 14.7358 BFGS: 126 09:47:39 -889.251520 13.6971 BFGS: 127 09:47:39 -899.831496 12.5681 BFGS: 128 09:47:39 -906.659953 11.6915 BFGS: 129 09:47:39 -911.110066 11.5966 BFGS: 130 09:47:39 -914.327199 11.6024 BFGS: 131 09:47:39 -916.925537 11.5945 BFGS: 132 09:47:39 -919.232957 11.5894 BFGS: 133 09:47:39 -921.424776 11.5828 BFGS: 134 09:47:39 -923.602435 11.6479 BFGS: 135 09:47:39 -925.769128 12.1300 BFGS: 136 09:47:39 -927.939921 12.6037 BFGS: 137 09:47:39 -930.133355 13.0615 BFGS: 138 09:47:39 -932.376233 13.5000 BFGS: 139 09:47:39 -934.717680 13.9158 BFGS: 140 09:47:39 -937.354586 14.3689 BFGS: 141 09:47:40 -939.959439 14.8622 BFGS: 142 09:47:40 -942.564209 15.6847 BFGS: 143 09:47:40 -945.161813 16.4973 BFGS: 144 09:47:40 -947.744872 17.3027 BFGS: 145 09:47:40 -950.306429 18.0886 BFGS: 146 09:47:40 -952.843732 18.8550 BFGS: 147 09:47:40 -955.355198 19.5687 BFGS: 148 09:47:40 -957.839103 20.2598 BFGS: 149 09:47:40 -960.300244 20.8388 BFGS: 150 09:47:40 -962.731569 21.4022 BFGS: 151 09:47:40 -965.137895 21.8163 BFGS: 152 09:47:40 -967.511039 22.1680 BFGS: 153 09:47:40 -969.851968 22.3828 BFGS: 154 09:47:40 -972.153039 22.4978 BFGS: 155 09:47:40 -974.412955 22.4968 BFGS: 156 09:47:40 -976.626298 22.4052 BFGS: 157 09:47:40 -978.793664 22.2236 BFGS: 158 09:47:41 -980.912531 21.9729 BFGS: 159 09:47:41 -982.984539 21.6562 BFGS: 160 09:47:41 -985.008954 21.2924 BFGS: 161 09:47:41 -986.988925 20.8871 BFGS: 162 09:47:41 -988.927307 20.4539 BFGS: 163 09:47:41 -990.830034 19.9946 BFGS: 164 09:47:41 -992.702037 19.5309 BFGS: 165 09:47:41 -994.552433 19.0545 BFGS: 166 09:47:41 -996.385777 18.5924 BFGS: 167 09:47:41 -998.211705 18.1197 BFGS: 168 09:47:41 -1000.032107 17.6891 BFGS: 169 09:47:41 -1001.857491 17.2270 BFGS: 170 09:47:41 -1003.682783 16.8429 BFGS: 171 09:47:41 -1005.519610 16.4065 BFGS: 172 09:47:42 -1007.361875 16.0525 BFGS: 173 09:47:42 -1009.216687 15.6749 BFGS: 174 09:47:42 -1011.083773 15.3450 BFGS: 175 09:47:42 -1012.960928 15.0230 BFGS: 176 09:47:42 -1014.849066 14.7271 BFGS: 177 09:47:42 -1016.744607 14.4518 BFGS: 178 09:47:42 -1018.645513 14.1945 BFGS: 179 09:47:42 -1020.544599 13.9571 BFGS: 180 09:47:42 -1022.438043 13.7320 BFGS: 181 09:47:42 -1024.316777 13.5259 BFGS: 182 09:47:42 -1026.175064 13.3224 BFGS: 183 09:47:42 -1028.001350 13.1398 BFGS: 184 09:47:42 -1029.791506 13.1094 BFGS: 185 09:47:42 -1031.532694 13.1555 BFGS: 186 09:47:42 -1033.225970 13.1620 BFGS: 187 09:47:42 -1034.859678 13.2323 BFGS: 188 09:47:42 -1036.443526 13.2793 BFGS: 189 09:47:43 -1037.969889 13.3420 BFGS: 190 09:47:43 -1039.451573 13.4623 BFGS: 191 09:47:43 -1040.890176 13.4824 BFGS: 192 09:47:43 -1042.295438 13.6982 BFGS: 193 09:47:43 -1043.675973 13.7220 BFGS: 194 09:47:43 -1045.034360 13.9080 BFGS: 195 09:47:43 -1046.383748 14.0249 BFGS: 196 09:47:43 -1047.728608 14.1867 BFGS: 197 09:47:43 -1049.077367 14.3487 BFGS: 198 09:47:43 -1050.433203 14.5169 BFGS: 199 09:47:43 -1051.799790 14.7008 BFGS: 200 09:47:43 -1053.177441 14.8792 BFGS: 201 09:47:43 -1054.565082 15.0735 BFGS: 202 09:47:43 -1055.955868 15.2594 BFGS: 203 09:47:43 -1057.348028 15.4516 BFGS: 204 09:47:43 -1058.740744 15.6387 BFGS: 205 09:47:44 -1060.133150 15.8242 BFGS: 206 09:47:44 -1061.524193 16.0095 BFGS: 207 09:47:44 -1062.911494 16.1811 BFGS: 208 09:47:44 -1064.289394 16.3497 BFGS: 209 09:47:44 -1065.656331 16.5079 BFGS: 210 09:47:44 -1067.010092 16.6585 BFGS: 211 09:47:44 -1068.349902 16.8022 BFGS: 212 09:47:44 -1069.675208 16.9405 BFGS: 213 09:47:44 -1070.986282 17.0735 BFGS: 214 09:47:44 -1072.283885 17.2006 BFGS: 215 09:47:44 -1073.567843 17.3242 BFGS: 216 09:47:44 -1074.838862 17.4447 BFGS: 217 09:47:44 -1076.098090 17.5620 BFGS: 218 09:47:44 -1077.346420 17.6769 BFGS: 219 09:47:45 -1078.585302 17.7893 BFGS: 220 09:47:45 -1079.815328 17.9008 BFGS: 221 09:47:45 -1081.036990 18.0130 BFGS: 222 09:47:45 -1082.247032 18.1232 BFGS: 223 09:47:45 -1083.444988 18.2373 BFGS: 224 09:47:45 -1084.696046 18.3207 BFGS: 225 09:47:45 -1085.974450 18.3863 BFGS: 226 09:47:45 -1087.125146 18.5128 BFGS: 227 09:47:45 -1088.331246 18.6081 BFGS: 228 09:47:45 -1089.536366 18.7050 BFGS: 229 09:47:45 -1090.740878 18.8047 BFGS: 230 09:47:45 -1091.943041 18.9054 BFGS: 231 09:47:45 -1093.141315 19.0090 BFGS: 232 09:47:45 -1094.333752 19.1139 BFGS: 233 09:47:46 -1095.517781 19.2217 BFGS: 234 09:47:46 -1096.690348 19.6486 BFGS: 235 09:47:46 -1097.848335 20.1029 BFGS: 236 09:47:46 -1098.987701 20.5453 BFGS: 237 09:47:46 -1100.104594 20.9735 BFGS: 238 09:47:46 -1101.196209 21.3841 BFGS: 239 09:47:46 -1102.260067 21.7712 BFGS: 240 09:47:46 -1103.296086 22.1334 BFGS: 241 09:47:46 -1104.304467 22.4659 BFGS: 242 09:47:46 -1105.285995 22.7682 BFGS: 243 09:47:46 -1106.243459 23.0379 BFGS: 244 09:47:46 -1107.179483 23.2756 BFGS: 245 09:47:47 -1108.096873 23.4820 BFGS: 246 09:47:47 -1108.999878 23.6567 BFGS: 247 09:47:47 -1109.890579 23.7991 BFGS: 248 09:47:47 -1110.771427 23.9133 BFGS: 249 09:47:47 -1111.645006 23.9994 BFGS: 250 09:47:47 -1112.513189 24.0584 BFGS: 251 09:47:47 -1113.377825 24.0953 BFGS: 252 09:47:47 -1114.240693 24.1113 BFGS: 253 09:47:47 -1115.103407 24.1046 BFGS: 254 09:47:48 -1115.967034 24.0822 BFGS: 255 09:47:48 -1116.832158 24.0391 BFGS: 256 09:47:48 -1117.699817 23.9806 BFGS: 257 09:47:48 -1118.570639 23.9049 BFGS: 258 09:47:48 -1119.444357 23.8217 BFGS: 259 09:47:48 -1120.321804 23.7225 BFGS: 260 09:47:48 -1121.201272 23.6160 BFGS: 261 09:47:48 -1122.083580 23.5003 BFGS: 262 09:47:48 -1122.966629 23.3785 BFGS: 263 09:47:48 -1123.851232 23.2488 BFGS: 264 09:47:48 -1124.736827 23.1155 BFGS: 265 09:47:48 -1125.624999 22.9741 BFGS: 266 09:47:48 -1126.519543 22.8396 BFGS: 267 09:47:49 -1127.412212 22.7116 BFGS: 268 09:47:49 -1128.281889 22.6154 BFGS: 269 09:47:49 -1129.059160 22.6473 BFGS: 270 09:47:49 -1130.262597 22.0490 BFGS: 271 09:47:49 -1131.338479 21.6478 BFGS: 272 09:47:49 -1132.411138 21.2283 BFGS: 273 09:47:49 -1133.281093 20.9677 BFGS: 274 09:47:49 -1134.702473 20.5448 BFGS: 275 09:47:49 -1136.128893 20.0297 BFGS: 276 09:47:50 -1137.579393 19.5129 BFGS: 277 09:47:50 -1138.961531 19.0800 BFGS: 278 09:47:50 -1140.214938 18.8275 BFGS: 279 09:47:50 -1141.175329 18.7783 BFGS: 280 09:47:50 -1141.917426 18.7296 BFGS: 281 09:47:50 -1142.613374 18.6741 BFGS: 282 09:47:50 -1143.278673 18.6186 BFGS: 283 09:47:50 -1143.931787 18.5497 BFGS: 284 09:47:50 -1144.578778 18.4688 BFGS: 285 09:47:50 -1145.222229 18.3752 BFGS: 286 09:47:50 -1145.863778 18.2682 BFGS: 287 09:47:50 -1146.504085 18.1529 BFGS: 288 09:47:50 -1147.141630 18.0298 BFGS: 289 09:47:50 -1147.775220 17.9018 BFGS: 290 09:47:51 -1148.408013 17.7655 BFGS: 291 09:47:51 -1149.039075 17.6237 BFGS: 292 09:47:51 -1149.668972 17.4770 BFGS: 293 09:47:51 -1150.297161 17.3264 BFGS: 294 09:47:51 -1150.921672 17.1733 BFGS: 295 09:47:51 -1151.544658 17.0179 BFGS: 296 09:47:51 -1152.165876 16.8587 BFGS: 297 09:47:51 -1152.785652 16.7002 BFGS: 298 09:47:51 -1153.402971 16.5411 BFGS: 299 09:47:51 -1154.018226 16.5129 BFGS: 300 09:47:51 -1154.631411 16.5337 BFGS: 301 09:47:51 -1155.242396 16.5587 BFGS: 302 09:47:51 -1155.850777 16.5872 BFGS: 303 09:47:51 -1156.456573 16.6192 BFGS: 304 09:47:51 -1157.058445 16.6542 BFGS: 305 09:47:51 -1157.656460 16.6973 BFGS: 306 09:47:51 -1158.251760 16.7399 BFGS: 307 09:47:52 -1158.842637 16.7881 BFGS: 308 09:47:52 -1159.430662 16.8395 BFGS: 309 09:47:52 -1160.016016 16.8936 BFGS: 310 09:47:52 -1160.598741 16.9510 BFGS: 311 09:47:52 -1161.178956 17.0133 BFGS: 312 09:47:52 -1161.758274 17.0744 BFGS: 313 09:47:52 -1162.338814 17.1329 BFGS: 314 09:47:52 -1162.920799 17.1908 BFGS: 315 09:47:52 -1163.503453 17.2497 BFGS: 316 09:47:52 -1164.087573 17.3070 BFGS: 317 09:47:52 -1164.671873 17.3644 BFGS: 318 09:47:52 -1165.256625 17.4212 BFGS: 319 09:47:52 -1165.842379 17.4790 BFGS: 320 09:47:52 -1166.428727 17.5364 BFGS: 321 09:47:52 -1167.017460 17.5905 BFGS: 322 09:47:52 -1167.607991 17.6448 BFGS: 323 09:47:52 -1168.200223 17.6980 BFGS: 324 09:47:52 -1168.793916 17.7523 BFGS: 325 09:47:52 -1169.388419 17.8077 BFGS: 326 09:47:53 -1169.983620 17.8649 BFGS: 327 09:47:53 -1170.582780 17.9193 BFGS: 328 09:47:53 -1171.183372 17.9747 BFGS: 329 09:47:53 -1171.787067 18.0312 BFGS: 330 09:47:53 -1172.392440 18.0885 BFGS: 331 09:47:53 -1172.999524 18.1484 BFGS: 332 09:47:53 -1173.608727 18.2055 BFGS: 333 09:47:53 -1174.219050 18.2678 BFGS: 334 09:47:53 -1174.831987 18.3260 BFGS: 335 09:47:53 -1175.448692 18.3881 BFGS: 336 09:47:53 -1176.072178 18.4405 BFGS: 337 09:47:53 -1176.698010 18.5061 BFGS: 338 09:47:53 -1177.333216 18.5454 BFGS: 339 09:47:53 -1177.980072 18.5273 BFGS: 340 09:47:53 -1178.629261 18.5789 BFGS: 341 09:47:53 -1179.296449 18.6189 BFGS: 342 09:47:54 -1179.978154 18.6566 BFGS: 343 09:47:54 -1180.677618 18.6906 BFGS: 344 09:47:54 -1181.398266 18.7163 BFGS: 345 09:47:54 -1182.144009 18.7355 BFGS: 346 09:47:54 -1182.921473 18.7427 BFGS: 347 09:47:54 -1183.740029 18.7334 BFGS: 348 09:47:54 -1184.613838 18.7042 BFGS: 349 09:47:54 -1185.559398 18.6503 BFGS: 350 09:47:54 -1186.606699 18.5524 BFGS: 351 09:47:54 -1187.799590 18.3985 BFGS: 352 09:47:54 -1189.211993 18.1570 BFGS: 353 09:47:54 -1190.960830 17.7792 BFGS: 354 09:47:54 -1192.818635 17.2928 BFGS: 355 09:47:54 -1194.667762 16.7528 BFGS: 356 09:47:54 -1196.479186 16.1157 BFGS: 357 09:47:54 -1198.262583 15.2918 BFGS: 358 09:47:55 -1199.929112 14.2630 BFGS: 359 09:47:55 -1201.385871 13.1793 BFGS: 360 09:47:55 -1202.631856 12.2996 BFGS: 361 09:47:55 -1203.761571 11.5503 BFGS: 362 09:47:55 -1204.811205 10.9008 BFGS: 363 09:47:55 -1205.812168 10.5487 BFGS: 364 09:47:55 -1206.770548 10.3121 BFGS: 365 09:47:55 -1207.701263 10.2266 BFGS: 366 09:47:55 -1208.602581 10.1427 BFGS: 367 09:47:55 -1209.486563 10.1295 BFGS: 368 09:47:55 -1210.346677 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09:48:51 -1817.645140 20.5785 BFGS: 1019 09:48:51 -1818.074134 20.6214 BFGS: 1020 09:48:51 -1818.504658 20.6575 BFGS: 1021 09:48:51 -1818.942339 20.6877 BFGS: 1022 09:48:51 -1819.395095 20.7096 BFGS: 1023 09:48:52 -1819.870732 20.7218 BFGS: 1024 09:48:52 -1820.382558 20.7201 BFGS: 1025 09:48:52 -1820.948980 20.7008 BFGS: 1026 09:48:52 -1821.593229 20.6561 BFGS: 1027 09:48:52 -1822.347660 20.5746 BFGS: 1028 09:48:52 -1823.254242 20.4451 BFGS: 1029 09:48:52 -1824.346330 20.2390 BFGS: 1030 09:48:52 -1825.637999 19.9299 BFGS: 1031 09:48:52 -1826.844948 19.5670 BFGS: 1032 09:48:53 -1827.955104 19.1557 BFGS: 1033 09:48:53 -1829.009327 18.6982 BFGS: 1034 09:48:53 -1830.023976 18.2003 BFGS: 1035 09:48:53 -1831.004713 17.6716 BFGS: 1036 09:48:53 -1831.955304 17.1138 BFGS: 1037 09:48:53 -1832.880415 16.5316 BFGS: 1038 09:48:53 -1833.780050 15.9249 BFGS: 1039 09:48:53 -1834.656620 15.2901 BFGS: 1040 09:48:53 -1835.508162 15.0170 BFGS: 1041 09:48:53 -1836.335892 14.8380 BFGS: 1042 09:48:54 -1837.139102 14.6181 BFGS: 1043 09:48:54 -1837.898484 14.3287 BFGS: 1044 09:48:54 -1838.597709 13.9495 BFGS: 1045 09:48:54 -1839.236577 13.4238 BFGS: 1046 09:48:54 -1839.834764 12.6453 BFGS: 1047 09:48:54 -1840.386211 11.5509 BFGS: 1048 09:48:54 -1840.883779 10.6404 BFGS: 1049 09:48:54 -1841.242524 10.1797 BFGS: 1050 09:48:54 -1841.568687 10.4702 BFGS: 1051 09:48:55 -1841.877430 10.8095 BFGS: 1052 09:48:55 -1842.178639 11.1835 BFGS: 1053 09:48:55 -1842.468548 11.5476 BFGS: 1054 09:48:55 -1842.745963 11.8709 BFGS: 1055 09:48:55 -1843.034882 12.1483 BFGS: 1056 09:48:55 -1843.373429 12.3762 BFGS: 1057 09:48:55 -1843.850133 12.4998 BFGS: 1058 09:48:55 -1844.575470 14.9828 BFGS: 1059 09:48:55 -1845.299430 17.4271 BFGS: 1060 09:48:55 -1846.011273 19.2701 BFGS: 1061 09:48:56 -1846.627083 20.4590 BFGS: 1062 09:48:56 -1847.267955 21.3694 BFGS: 1063 09:48:56 -1847.863168 21.9685 BFGS: 1064 09:48:56 -1848.489284 22.3913 BFGS: 1065 09:48:56 -1849.088126 22.6155 BFGS: 1066 09:48:56 -1849.712240 22.6863 BFGS: 1067 09:48:56 -1850.317652 22.5936 BFGS: 1068 09:48:56 -1850.943179 22.3682 BFGS: 1069 09:48:56 -1851.552091 22.0054 BFGS: 1070 09:48:57 -1852.177915 21.4912 BFGS: 1071 09:48:57 -1852.785860 20.8373 BFGS: 1072 09:48:57 -1853.401005 20.0031 BFGS: 1073 09:48:57 -1853.971898 19.0388 BFGS: 1074 09:48:57 -1854.511545 17.9174 BFGS: 1075 09:48:57 -1855.005929 16.6493 BFGS: 1076 09:48:57 -1855.469954 15.1691 BFGS: 1077 09:48:57 -1855.890548 13.4670 BFGS: 1078 09:48:57 -1856.296152 11.2867 BFGS: 1079 09:48:57 -1856.596980 9.5805 BFGS: 1080 09:48:58 -1856.883628 8.4812 BFGS: 1081 09:48:58 -1857.147610 8.2358 BFGS: 1082 09:48:58 -1857.334725 8.4951 BFGS: 1083 09:48:58 -1857.543870 8.9662 BFGS: 1084 09:48:58 -1857.816987 9.3768 BFGS: 1085 09:48:58 -1858.225178 9.6782 BFGS: 1086 09:48:58 -1858.673842 9.7683 BFGS: 1087 09:48:58 -1859.160027 9.6947 BFGS: 1088 09:48:58 -1859.670111 9.4906 BFGS: 1089 09:48:59 -1860.194777 9.1728 BFGS: 1090 09:48:59 -1860.720233 8.7578 BFGS: 1091 09:48:59 -1861.238056 8.2530 BFGS: 1092 09:48:59 -1861.736345 7.6715 BFGS: 1093 09:48:59 -1862.209026 7.0194 BFGS: 1094 09:48:59 -1862.649157 6.3071 BFGS: 1095 09:48:59 -1863.052245 6.1413 BFGS: 1096 09:48:59 -1863.415716 6.0768 BFGS: 1097 09:48:59 -1863.739518 5.9528 BFGS: 1098 09:49:00 -1864.023264 5.7598 BFGS: 1099 09:49:00 -1864.272927 5.5910 BFGS: 1100 09:49:00 -1864.496990 5.7797 BFGS: 1101 09:49:00 -1864.707867 6.0031 BFGS: 1102 09:49:00 -1864.925821 6.1320 BFGS: 1103 09:49:00 -1865.164996 6.0878 BFGS: 1104 09:49:00 -1865.453430 5.7492 BFGS: 1105 09:49:00 -1865.815874 4.8991 BFGS: 1106 09:49:00 -1866.170899 3.7613 BFGS: 1107 09:49:00 -1866.350352 3.7672 BFGS: 1108 09:49:01 -1866.441736 3.8252 BFGS: 1109 09:49:01 -1866.478824 3.9462 BFGS: 1110 09:49:01 -1866.523747 3.9375 BFGS: 1111 09:49:01 -1866.551631 4.0502 BFGS: 1112 09:49:01 -1866.592826 4.0660 BFGS: 1113 09:49:01 -1866.612543 4.0049 BFGS: 1114 09:49:01 -1866.643782 3.8198 BFGS: 1115 09:49:01 -1866.678756 3.6505 BFGS: 1116 09:49:01 -1866.746629 3.3681 BFGS: 1117 09:49:02 -1866.837586 3.1719 BFGS: 1118 09:49:02 -1866.994118 3.2741 BFGS: 1119 09:49:02 -1867.167987 3.4048 BFGS: 1120 09:49:02 -1867.344941 3.4883 BFGS: 1121 09:49:02 -1867.491703 3.5054 BFGS: 1122 09:49:02 -1867.580607 3.4985 BFGS: 1123 09:49:02 -1867.612223 3.4978 BFGS: 1124 09:49:02 -1867.626942 3.4790 BFGS: 1125 09:49:02 -1867.635789 3.4635 BFGS: 1126 09:49:02 -1867.643081 3.4244 BFGS: 1127 09:49:03 -1867.649105 3.4153 BFGS: 1128 09:49:03 -1867.658943 3.5523 BFGS: 1129 09:49:03 -1867.665193 3.5573 BFGS: 1130 09:49:03 -1867.696203 3.6371 BFGS: 1131 09:49:03 -1867.727397 3.6214 BFGS: 1132 09:49:03 -1867.809893 3.6113 BFGS: 1133 09:49:03 -1867.903460 3.6201 BFGS: 1134 09:49:03 -1868.028585 3.7145 BFGS: 1135 09:49:03 -1868.204173 3.9547 BFGS: 1136 09:49:03 -1868.434860 4.2612 BFGS: 1137 09:49:03 -1868.793349 4.6243 BFGS: 1138 09:49:04 -1869.001969 4.6863 BFGS: 1139 09:49:04 -1869.156819 4.6342 BFGS: 1140 09:49:04 -1869.272657 4.5010 BFGS: 1141 09:49:04 -1869.349586 4.2977 BFGS: 1142 09:49:04 -1869.386823 4.0227 BFGS: 1143 09:49:04 -1869.394749 3.8925 BFGS: 1144 09:49:04 -1869.402965 3.7332 BFGS: 1145 09:49:04 -1869.409375 3.6257 BFGS: 1146 09:49:04 -1869.421347 3.4570 BFGS: 1147 09:49:04 -1869.439983 3.2704 BFGS: 1148 09:49:05 -1869.487901 2.8846 BFGS: 1149 09:49:05 -1869.575303 2.3999 BFGS: 1150 09:49:05 -1869.747456 3.2312 BFGS: 1151 09:49:05 -1869.921584 3.0165 BFGS: 1152 09:49:05 -1870.046580 1.6856 BFGS: 1153 09:49:05 -1870.077264 1.5561 BFGS: 1154 09:49:05 -1870.084728 1.5087 BFGS: 1155 09:49:05 -1870.090147 1.4738 BFGS: 1156 09:49:05 -1870.093436 1.4850 BFGS: 1157 09:49:05 -1870.096258 1.5248 BFGS: 1158 09:49:05 -1870.097714 1.5600 BFGS: 1159 09:49:06 -1870.099284 1.6141 BFGS: 1160 09:49:06 -1870.100011 1.6281 BFGS: 1161 09:49:06 -1870.102482 1.6465 BFGS: 1162 09:49:06 -1870.106061 1.6457 BFGS: 1163 09:49:06 -1870.115568 1.6108 BFGS: 1164 09:49:06 -1870.135802 1.5080 BFGS: 1165 09:49:06 -1870.177973 1.2701 BFGS: 1166 09:49:06 -1870.242453 0.9855 BFGS: 1167 09:49:06 -1870.299348 0.9861 BFGS: 1168 09:49:06 -1870.321567 1.2440 BFGS: 1169 09:49:07 -1870.325885 1.2286 BFGS: 1170 09:49:07 -1870.326830 1.1977 BFGS: 1171 09:49:07 -1870.327459 1.1754 BFGS: 1172 09:49:07 -1870.327750 1.1722 BFGS: 1173 09:49:07 -1870.327978 1.1757 BFGS: 1174 09:49:07 -1870.328066 1.1799 BFGS: 1175 09:49:07 -1870.328135 1.1862 BFGS: 1176 09:49:07 -1870.328154 1.1882 BFGS: 1177 09:49:07 -1870.328174 1.1914 BFGS: 1178 09:49:07 -1870.328179 1.1925 BFGS: 1179 09:49:08 -1870.328184 1.1950 BFGS: 1180 09:49:08 -1870.328185 1.1955 BFGS: 1181 09:49:08 -1870.328194 1.2022 BFGS: 1182 09:49:08 -1870.328212 1.2097 BFGS: 1183 09:49:08 -1870.328263 1.2242 BFGS: 1184 09:49:08 -1870.328400 1.2482 BFGS: 1185 09:49:08 -1870.328751 1.2858 BFGS: 1186 09:49:08 -1870.329675 1.3452 BFGS: 1187 09:49:08 -1870.332029 1.4320 BFGS: 1188 09:49:08 -1870.338010 1.5490 BFGS: 1189 09:49:09 -1870.352320 1.6675 BFGS: 1190 09:49:09 -1870.382543 1.6779 BFGS: 1191 09:49:09 -1870.430067 1.3603 BFGS: 1192 09:49:09 -1870.473007 0.6624 BFGS: 1193 09:49:09 -1870.489950 0.1729 BFGS: 1194 09:49:09 -1870.492246 0.0824 BFGS: 1195 09:49:09 -1870.492337 0.0811 BFGS: 1196 09:49:09 -1870.492346 0.0788 BFGS: 1197 09:49:09 -1870.492353 0.0762 BFGS: 1198 09:49:09 -1870.492355 0.0761 BFGS: 1199 09:49:10 -1870.492362 0.0786 BFGS: 1200 09:49:10 -1870.492372 0.0816 BFGS: 1201 09:49:10 -1870.492404 0.0867 BFGS: 1202 09:49:10 -1870.492475 0.0923 BFGS: 1203 09:49:10 -1870.492637 0.0948 BFGS: 1204 09:49:10 -1870.492914 0.0824 BFGS: 1205 09:49:10 -1870.493213 0.0743 BFGS: 1206 09:49:10 -1870.493359 0.0655 BFGS: 1207 09:49:10 -1870.493386 0.0568 BFGS: 1208 09:49:10 -1870.493389 0.0545 BFGS: 1209 09:49:11 -1870.493391 0.0547 BFGS: 1210 09:49:11 -1870.493392 0.0548 BFGS: 1211 09:49:11 -1870.493392 0.0548 BFGS: 1212 09:49:11 -1870.493393 0.0548 BFGS: 1213 09:49:11 -1870.493396 0.0545 BFGS: 1214 09:49:11 -1870.493403 0.0541 BFGS: 1215 09:49:11 -1870.493421 0.0561 BFGS: 1216 09:49:11 -1870.493467 0.0643 BFGS: 1217 09:49:11 -1870.493587 0.0775 BFGS: 1218 09:49:11 -1870.493883 0.1130 BFGS: 1219 09:49:11 -1870.494561 0.1580 BFGS: 1220 09:49:12 -1870.495889 0.1890 BFGS: 1221 09:49:12 -1870.497804 0.1701 BFGS: 1222 09:49:12 -1870.498708 0.0905 BFGS: 1223 09:49:12 -1870.499051 0.0091 BFGS: 1224 09:49:12 -1870.499062 0.0013 BFGS: 1225 09:49:12 -1870.499062 0.0003 BFGS: 1226 09:49:12 -1870.499062 0.0001 BFGS: 1227 09:49:12 -1870.499062 0.0000 BFGS: 1228 09:49:12 -1870.499062 0.0000 BFGS: 1229 09:49:12 -1870.499062 0.0000 BFGS: 1230 09:49:13 -1870.499062 0.0000 BFGS: 1231 09:49:13 -1870.499062 0.0000 BFGS: 1232 09:49:13 -1870.499062 0.0000 BFGS: 1233 09:49:13 -1870.499062 0.0000 BFGS: 1234 09:49:13 -1870.499062 0.0000 Minimization converged after 1234 steps. Maximum force component: 7.593866761420284e-09 eV/Angstrom Maximum stress component: 8.12422539002788e-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', '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 = [[2.83625091e-31 7.53458208e-02 0.00000000e+00] [5.00000000e-01 5.75345821e-01 1.00000000e+00] [0.00000000e+00 9.24654179e-01 0.00000000e+00] [5.00000000e-01 4.24654179e-01 8.92174710e-17] [0.00000000e+00 1.63238345e-01 0.00000000e+00] [5.00000000e-01 6.63238345e-01 1.00000000e+00] [0.00000000e+00 8.36761655e-01 0.00000000e+00] [5.00000000e-01 3.36761655e-01 0.00000000e+00] [2.29597405e-16 4.33356344e-02 5.00000000e-01] [5.00000000e-01 5.43335634e-01 5.00000000e-01] [1.79741378e-16 9.56664366e-01 5.00000000e-01] [5.00000000e-01 4.56664366e-01 5.00000000e-01] [5.50028363e-02 8.06730871e-17 9.35511598e-01] [9.44997164e-01 8.06730871e-17 6.44884023e-02] [5.55002836e-01 5.00000000e-01 9.35511598e-01] [4.44997164e-01 5.00000000e-01 6.44884023e-02] [8.29210087e-02 1.74834279e-01 7.91320913e-01] [9.17078991e-01 1.74834279e-01 2.08679087e-01] [5.82921009e-01 6.74834279e-01 7.91320913e-01] [4.17078991e-01 6.74834279e-01 2.08679087e-01] [9.17078991e-01 8.25165721e-01 2.08679087e-01] [8.29210087e-02 8.25165721e-01 7.91320913e-01] [4.17078991e-01 3.25165721e-01 2.08679087e-01] [5.82921009e-01 3.25165721e-01 7.91320913e-01] [3.30664011e-01 2.51418589e-01 9.16444116e-01] [6.69335989e-01 2.51418589e-01 8.35558838e-02] [8.30664011e-01 7.51418589e-01 9.16444116e-01] [1.69335989e-01 7.51418589e-01 8.35558838e-02] [6.69335989e-01 7.48581411e-01 8.35558838e-02] [3.30664011e-01 7.48581411e-01 9.16444116e-01] [1.69335989e-01 2.48581411e-01 8.35558838e-02] [8.30664011e-01 2.48581411e-01 9.16444116e-01] [7.51103704e-01 3.09693774e-01 9.98896007e-01] [2.48896296e-01 3.09693774e-01 1.10399289e-03] [2.51103704e-01 8.09693774e-01 9.98896007e-01] [7.48896296e-01 8.09693774e-01 1.10399289e-03] [2.48896296e-01 6.90306226e-01 1.10399289e-03] [7.51103704e-01 6.90306226e-01 9.98896007e-01] [7.48896296e-01 1.90306226e-01 1.10399289e-03] [2.51103704e-01 1.90306226e-01 9.98896007e-01] [4.74329863e-02 1.18869034e-01 4.18237256e-01] [9.52567014e-01 1.18869034e-01 5.81762744e-01] [5.47432986e-01 6.18869034e-01 4.18237256e-01] [4.52567014e-01 6.18869034e-01 5.81762744e-01] [9.52567014e-01 8.81130966e-01 5.81762744e-01] [4.74329863e-02 8.81130966e-01 4.18237256e-01] [4.52567014e-01 3.81130966e-01 5.81762744e-01] [5.47432986e-01 3.81130966e-01 4.18237256e-01] [2.38672176e-01 1.50728915e-01 4.94485514e-01] [7.61327824e-01 1.50728915e-01 5.05514486e-01] [7.38672176e-01 6.50728915e-01 4.94485514e-01] [2.61327824e-01 6.50728915e-01 5.05514486e-01] [7.61327824e-01 8.49271085e-01 5.05514486e-01] [2.38672176e-01 8.49271085e-01 4.94485514e-01] [2.61327824e-01 3.49271085e-01 5.05514486e-01] [7.38672176e-01 3.49271085e-01 4.94485514e-01] [9.17525256e-01 2.55902230e-01 5.88001907e-01] [8.24747440e-02 2.55902230e-01 4.11998093e-01] [4.17525256e-01 7.55902230e-01 5.88001907e-01] [5.82474744e-01 7.55902230e-01 4.11998093e-01] [8.24747440e-02 7.44097770e-01 4.11998093e-01] [9.17525256e-01 7.44097770e-01 5.88001907e-01] [5.82474744e-01 2.44097770e-01 4.11998093e-01] [4.17525256e-01 2.44097770e-01 5.88001907e-01] [7.68789184e-01 6.87422145e-02 5.25030407e-03] [2.31210816e-01 6.87422145e-02 9.94749696e-01] [2.68789184e-01 5.68742214e-01 5.25030407e-03] [7.31210816e-01 5.68742214e-01 9.94749696e-01] [2.31210816e-01 9.31257786e-01 9.94749696e-01] [7.68789184e-01 9.31257786e-01 5.25030407e-03] [7.31210816e-01 4.31257786e-01 9.94749696e-01] [2.68789184e-01 4.31257786e-01 5.25030407e-03]] cellpar = Cell([[9.343600704792342, -1.8709799635544464e-16, -1.7116590063140498], [-8.270959715521718e-16, 14.824073418275743, -3.782715986891502e-15], [-1.7083565126162175, -9.067749655169601e-16, 2.801756535384291]]) forces = [[-1.42417842e-25 2.55256054e-09 -6.51346719e-25] [-1.42417842e-25 2.55256054e-09 -6.51346719e-25] [ 1.42417842e-25 -2.55256054e-09 6.51346719e-25] [ 1.42417842e-25 -2.55256054e-09 6.51346719e-25] [ 2.73430184e-25 -4.90069987e-09 1.25053049e-24] [ 2.73430184e-25 -4.90069987e-09 1.25053049e-24] [-2.73430184e-25 4.90069987e-09 -1.25053049e-24] [-2.73430184e-25 4.90069987e-09 -1.25053049e-24] [ 7.25976610e-26 -1.30117072e-09 3.32024750e-25] [ 7.25976610e-26 -1.30117072e-09 3.32024750e-25] [-7.25976610e-26 1.30117072e-09 -3.32024750e-25] [-7.25976610e-26 1.30117072e-09 -3.32024750e-25] [ 2.91275054e-09 5.42222828e-25 -2.12197511e-09] [-2.91275054e-09 -5.42222828e-25 2.12197511e-09] [ 2.91275054e-09 5.42222828e-25 -2.12197511e-09] [-2.91275054e-09 -5.42222828e-25 2.12197511e-09] [-2.71745116e-09 1.00337469e-09 -1.76650391e-09] [ 2.71745116e-09 1.00337469e-09 1.76650391e-09] [-2.71745116e-09 1.00337469e-09 -1.76650391e-09] [ 2.71745116e-09 1.00337469e-09 1.76650391e-09] [ 2.71745116e-09 -1.00337469e-09 1.76650391e-09] [-2.71745116e-09 -1.00337469e-09 -1.76650391e-09] [ 2.71745116e-09 -1.00337469e-09 1.76650391e-09] [-2.71745116e-09 -1.00337469e-09 -1.76650391e-09] [ 1.01471175e-09 5.17199014e-09 -5.45781913e-09] [-1.01471175e-09 5.17199014e-09 5.45781913e-09] [ 1.01471175e-09 5.17199014e-09 -5.45781913e-09] [-1.01471175e-09 5.17199014e-09 5.45781913e-09] [-1.01471175e-09 -5.17199014e-09 5.45781913e-09] [ 1.01471175e-09 -5.17199014e-09 -5.45781913e-09] [-1.01471175e-09 -5.17199014e-09 5.45781913e-09] [ 1.01471175e-09 -5.17199014e-09 -5.45781913e-09] [ 4.49132517e-10 -1.45327034e-09 7.59386676e-09] [-4.49132517e-10 -1.45327034e-09 -7.59386676e-09] [ 4.49132517e-10 -1.45327034e-09 7.59386676e-09] [-4.49132517e-10 -1.45327034e-09 -7.59386676e-09] [-4.49132517e-10 1.45327034e-09 -7.59386676e-09] [ 4.49132517e-10 1.45327034e-09 7.59386676e-09] [-4.49132517e-10 1.45327034e-09 -7.59386676e-09] [ 4.49132517e-10 1.45327034e-09 7.59386676e-09] [-5.21684149e-10 5.95461833e-10 5.60936190e-09] [ 5.21684149e-10 5.95461833e-10 -5.60936190e-09] [-5.21684149e-10 5.95461833e-10 5.60936190e-09] [ 5.21684149e-10 5.95461833e-10 -5.60936190e-09] [ 5.21684149e-10 -5.95461833e-10 -5.60936190e-09] [-5.21684149e-10 -5.95461833e-10 5.60936190e-09] [ 5.21684149e-10 -5.95461833e-10 -5.60936190e-09] [-5.21684149e-10 -5.95461833e-10 5.60936190e-09] [-5.78299219e-09 9.44433723e-10 1.07306039e-09] [ 5.78299219e-09 9.44433723e-10 -1.07306039e-09] [-5.78299219e-09 9.44433723e-10 1.07306039e-09] [ 5.78299219e-09 9.44433723e-10 -1.07306039e-09] [ 5.78299219e-09 -9.44433723e-10 -1.07306039e-09] [-5.78299219e-09 -9.44433723e-10 1.07306039e-09] [ 5.78299219e-09 -9.44433723e-10 -1.07306039e-09] [-5.78299219e-09 -9.44433723e-10 1.07306039e-09] [-4.67601990e-09 -2.73918661e-09 1.92169504e-09] [ 4.67601990e-09 -2.73918661e-09 -1.92169504e-09] [-4.67601990e-09 -2.73918661e-09 1.92169504e-09] [ 4.67601990e-09 -2.73918661e-09 -1.92169504e-09] [ 4.67601990e-09 2.73918661e-09 -1.92169504e-09] [-4.67601990e-09 2.73918661e-09 1.92169504e-09] [ 4.67601990e-09 2.73918661e-09 -1.92169504e-09] [-4.67601990e-09 2.73918661e-09 1.92169504e-09] [-1.39190127e-09 5.87015247e-09 4.51661247e-09] [ 1.39190127e-09 5.87015247e-09 -4.51661247e-09] [-1.39190127e-09 5.87015247e-09 4.51661247e-09] [ 1.39190127e-09 5.87015247e-09 -4.51661247e-09] [ 1.39190127e-09 -5.87015247e-09 -4.51661247e-09] [-1.39190127e-09 -5.87015247e-09 4.51661247e-09] [ 1.39190127e-09 -5.87015247e-09 -4.51661247e-09] [-1.39190127e-09 -5.87015247e-09 4.51661247e-09]] stress = [-5.08811533e-11 8.12422539e-11 -1.92964681e-11 1.36363544e-24 5.50361600e-11 3.23865286e-25] energy per atom = -25.979153643172843 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0