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 16:15:22 -321.505088 22.952847 BFGS: 1 16:15:23 -369.031960 22.711254 BFGS: 2 16:15:23 -400.511358 17.353900 BFGS: 3 16:15:24 -421.409558 21.644618 BFGS: 4 16:15:25 -441.699545 13.106119 BFGS: 5 16:15:25 -457.573567 12.511498 BFGS: 6 16:15:26 -467.983942 10.007067 BFGS: 7 16:15:27 -476.822672 8.103528 BFGS: 8 16:15:28 -483.224765 6.408721 BFGS: 9 16:15:28 -488.195132 5.181407 BFGS: 10 16:15:29 -492.001132 3.961950 BFGS: 11 16:15:29 -495.117938 3.887524 BFGS: 12 16:15:31 -497.978650 4.474587 BFGS: 13 16:15:32 -500.832289 4.988852 BFGS: 14 16:15:33 -503.907901 6.093157 BFGS: 15 16:15:34 -507.566650 7.912104 BFGS: 16 16:15:35 -512.162291 9.709872 BFGS: 17 16:15:35 -517.275928 9.196700 BFGS: 18 16:15:36 -520.812693 5.803596 BFGS: 19 16:15:36 -523.822189 5.898050 BFGS: 20 16:15:37 -526.893804 8.661157 BFGS: 21 16:15:38 -529.812649 10.366557 BFGS: 22 16:15:39 -532.550411 11.451410 BFGS: 23 16:15:41 -534.668600 12.326642 BFGS: 24 16:15:42 -537.332154 9.907424 BFGS: 25 16:15:43 -539.946679 8.964238 BFGS: 26 16:15:45 -542.516002 8.405552 BFGS: 27 16:15:45 -545.091296 7.791177 BFGS: 28 16:15:47 -547.652686 8.397707 BFGS: 29 16:15:48 -550.199433 8.888909 BFGS: 30 16:15:49 -552.710027 9.431227 BFGS: 31 16:15:50 -555.180694 9.794110 BFGS: 32 16:15:52 -557.593504 10.195034 BFGS: 33 16:15:52 -559.951178 10.459056 BFGS: 34 16:15:52 -562.250462 10.708935 BFGS: 35 16:15:52 -564.500459 10.992894 BFGS: 36 16:15:53 -566.715830 11.005636 BFGS: 37 16:15:53 -568.891654 11.513357 BFGS: 38 16:15:53 -571.072442 11.149030 BFGS: 39 16:15:54 -573.222325 11.743570 BFGS: 40 16:15:54 -575.394345 11.503117 BFGS: 41 16:15:54 -577.560522 11.835008 BFGS: 42 16:15:54 -579.748560 11.720905 BFGS: 43 16:15:54 -581.926753 11.934615 BFGS: 44 16:15:54 -584.112373 11.796858 BFGS: 45 16:15:54 -586.282395 11.943134 BFGS: 46 16:15:55 -588.452712 11.727895 BFGS: 47 16:15:55 -590.597744 11.796310 BFGS: 48 16:15:56 -592.735009 11.506226 BFGS: 49 16:15:57 -594.843379 11.481559 BFGS: 50 16:15:58 -596.941619 11.150469 BFGS: 51 16:15:58 -599.016497 11.037120 BFGS: 52 16:15:58 -601.085222 10.709587 BFGS: 53 16:15:58 -603.138449 10.518144 BFGS: 54 16:15:59 -605.186078 10.276049 BFGS: 55 16:15:59 -607.226139 10.125356 BFGS: 56 16:16:00 -609.265824 9.966515 BFGS: 57 16:16:01 -611.304203 9.794997 BFGS: 58 16:16:01 -613.343267 9.614124 BFGS: 59 16:16:02 -615.382871 9.429143 BFGS: 60 16:16:03 -617.424512 9.229928 BFGS: 61 16:16:03 -619.464328 9.031723 BFGS: 62 16:16:05 -621.503884 8.835924 BFGS: 63 16:16:07 -623.544622 8.655680 BFGS: 64 16:16:07 -625.592663 8.492897 BFGS: 65 16:16:08 -627.647357 8.364864 BFGS: 66 16:16:09 -629.721509 8.412502 BFGS: 67 16:16:10 -631.814428 8.323162 BFGS: 68 16:16:11 -633.914348 8.259814 BFGS: 69 16:16:12 -636.071041 8.344805 BFGS: 70 16:16:13 -638.302737 8.519369 BFGS: 71 16:16:14 -640.630984 8.805401 BFGS: 72 16:16:15 -643.083495 9.222481 BFGS: 73 16:16:16 -645.692367 9.805247 BFGS: 74 16:16:17 -648.489897 10.594184 BFGS: 75 16:16:18 -651.493191 11.634953 BFGS: 76 16:16:19 -654.696960 12.960345 BFGS: 77 16:16:19 -658.064433 14.586511 BFGS: 78 16:16:20 -661.553065 16.506358 BFGS: 79 16:16:21 -665.135147 18.697465 BFGS: 80 16:16:21 -668.825671 21.123333 BFGS: 81 16:16:22 -672.709587 23.700157 BFGS: 82 16:16:23 -676.612752 26.058758 BFGS: 83 16:16:23 -680.343982 28.335009 BFGS: 84 16:16:24 -683.647700 31.898778 BFGS: 85 16:16:25 -688.033994 33.300631 BFGS: 86 16:16:26 -692.382361 34.962848 BFGS: 87 16:16:27 -696.134598 36.222119 BFGS: 88 16:16:28 -699.476339 37.364521 BFGS: 89 16:16:29 -702.854062 37.677468 BFGS: 90 16:16:29 -706.280628 37.875369 BFGS: 91 16:16:30 -709.738479 37.928994 BFGS: 92 16:16:30 -713.155907 37.824025 BFGS: 93 16:16:31 -716.458452 37.198328 BFGS: 94 16:16:31 -719.612233 36.521780 BFGS: 95 16:16:32 -722.724362 35.560872 BFGS: 96 16:16:32 -725.779381 35.057692 BFGS: 97 16:16:32 -728.877747 34.171288 BFGS: 98 16:16:33 -731.970535 33.525987 BFGS: 99 16:16:33 -735.085136 32.845172 BFGS: 100 16:16:33 -738.202279 32.209703 BFGS: 101 16:16:33 -741.322034 31.592799 BFGS: 102 16:16:33 -744.443195 31.006678 BFGS: 103 16:16:34 -747.543631 30.548286 BFGS: 104 16:16:34 -750.893892 29.708133 BFGS: 105 16:16:34 -754.253521 28.935614 BFGS: 106 16:16:34 -757.679985 28.179578 BFGS: 107 16:16:34 -761.222150 27.454744 BFGS: 108 16:16:35 -764.951970 26.735433 BFGS: 109 16:16:35 -768.943947 26.065362 BFGS: 110 16:16:36 -773.313848 25.382829 BFGS: 111 16:16:37 -778.184954 24.838988 BFGS: 112 16:16:38 -783.804530 24.165579 BFGS: 113 16:16:39 -790.383889 23.963556 BFGS: 114 16:16:40 -798.517849 22.839616 BFGS: 115 16:16:41 -806.259311 21.762204 BFGS: 116 16:16:42 -813.963674 22.463785 BFGS: 117 16:16:42 -821.046456 22.191170 BFGS: 118 16:16:43 -827.295203 22.139048 BFGS: 119 16:16:44 -832.944108 20.958129 BFGS: 120 16:16:45 -838.301186 20.652305 BFGS: 121 16:16:46 -843.668210 19.863045 BFGS: 122 16:16:46 -848.784850 18.622739 BFGS: 123 16:16:46 -856.349832 17.437262 BFGS: 124 16:16:46 -866.117997 15.868307 BFGS: 125 16:16:47 -877.632401 14.736464 BFGS: 126 16:16:47 -889.275710 13.695991 BFGS: 127 16:16:47 -899.866322 12.562016 BFGS: 128 16:16:47 -906.728960 11.678253 BFGS: 129 16:16:47 -911.219491 11.600983 BFGS: 130 16:16:47 -914.472460 11.606502 BFGS: 131 16:16:48 -917.098489 11.597925 BFGS: 132 16:16:48 -919.424484 11.591896 BFGS: 133 16:16:48 -921.625615 11.584475 BFGS: 134 16:16:48 -923.805081 11.854131 BFGS: 135 16:16:48 -925.986175 12.365159 BFGS: 136 16:16:48 -928.189141 12.852848 BFGS: 137 16:16:49 -930.448010 13.313254 BFGS: 138 16:16:49 -932.790022 13.739761 BFGS: 139 16:16:49 -935.249198 14.129068 BFGS: 140 16:16:49 -937.851498 14.479871 BFGS: 141 16:16:49 -940.611407 14.857586 BFGS: 142 16:16:49 -943.279753 15.854949 BFGS: 143 16:16:49 -946.250845 16.366950 BFGS: 144 16:16:49 -949.151979 16.896112 BFGS: 145 16:16:49 -952.064358 17.409692 BFGS: 146 16:16:50 -954.923141 17.915901 BFGS: 147 16:16:50 -957.711801 18.363174 BFGS: 148 16:16:51 -960.397334 18.798581 BFGS: 149 16:16:52 -962.987416 19.135993 BFGS: 150 16:16:53 -965.465003 19.454543 BFGS: 151 16:16:53 -967.841560 19.682188 BFGS: 152 16:16:54 -970.113789 19.859882 BFGS: 153 16:16:55 -972.294685 19.987156 BFGS: 154 16:16:56 -974.392843 20.065911 BFGS: 155 16:16:56 -976.417384 20.125574 BFGS: 156 16:16:57 -978.381220 20.147823 BFGS: 157 16:16:58 -980.288580 20.170212 BFGS: 158 16:16:58 -982.154004 20.163407 BFGS: 159 16:16:59 -983.975647 20.164256 BFGS: 160 16:16:59 -985.769948 20.148873 BFGS: 161 16:17:00 -987.531120 20.131318 BFGS: 162 16:17:01 -989.272927 20.119706 BFGS: 163 16:17:01 -990.993160 20.086863 BFGS: 164 16:17:02 -992.699728 20.080563 BFGS: 165 16:17:02 -994.394582 20.030274 BFGS: 166 16:17:03 -996.081505 20.028712 BFGS: 167 16:17:03 -997.764463 19.963631 BFGS: 168 16:17:03 -999.444267 19.956609 BFGS: 169 16:17:04 -1001.125968 19.888712 BFGS: 170 16:17:04 -1002.808854 19.860044 BFGS: 171 16:17:05 -1004.497179 19.791256 BFGS: 172 16:17:06 -1006.189656 19.737774 BFGS: 173 16:17:06 -1007.888286 19.658801 BFGS: 174 16:17:07 -1009.590672 19.581164 BFGS: 175 16:17:08 -1011.296466 19.485948 BFGS: 176 16:17:09 -1013.003488 19.386204 BFGS: 177 16:17:11 -1014.710957 19.271120 BFGS: 178 16:17:12 -1016.414719 19.149716 BFGS: 179 16:17:13 -1018.113803 19.014702 BFGS: 180 16:17:13 -1019.803656 18.875798 BFGS: 181 16:17:14 -1021.482905 18.719463 BFGS: 182 16:17:16 -1023.144947 18.567202 BFGS: 183 16:17:17 -1024.792429 18.389568 BFGS: 184 16:17:18 -1026.415204 18.234058 BFGS: 185 16:17:19 -1028.020610 18.034442 BFGS: 186 16:17:20 -1029.598813 17.871117 BFGS: 187 16:17:20 -1031.154229 17.665140 BFGS: 188 16:17:21 -1032.682982 17.480683 BFGS: 189 16:17:22 -1034.183663 17.284462 BFGS: 190 16:17:23 -1035.662239 17.079059 BFGS: 191 16:17:23 -1037.109866 16.894840 BFGS: 192 16:17:24 -1038.539311 16.662520 BFGS: 193 16:17:25 -1039.938027 16.483915 BFGS: 194 16:17:26 -1041.321339 16.244176 BFGS: 195 16:17:27 -1042.678360 16.055326 BFGS: 196 16:17:28 -1044.019841 15.817736 BFGS: 197 16:17:29 -1045.341751 15.614391 BFGS: 198 16:17:29 -1046.649573 15.380475 BFGS: 199 16:17:29 -1047.943751 15.167777 BFGS: 200 16:17:29 -1049.225811 14.930160 BFGS: 201 16:17:30 -1050.498825 14.710474 BFGS: 202 16:17:31 -1051.761597 14.465306 BFGS: 203 16:17:32 -1053.018805 14.237260 BFGS: 204 16:17:33 -1054.269240 14.229977 BFGS: 205 16:17:33 -1055.516890 14.532247 BFGS: 206 16:17:34 -1056.761190 14.840676 BFGS: 207 16:17:35 -1058.006087 15.163486 BFGS: 208 16:17:35 -1059.250161 15.477871 BFGS: 209 16:17:36 -1060.496068 15.823416 BFGS: 210 16:17:37 -1061.743598 16.146964 BFGS: 211 16:17:38 -1062.994585 16.526664 BFGS: 212 16:17:39 -1064.249472 16.863730 BFGS: 213 16:17:40 -1065.511177 17.294567 BFGS: 214 16:17:41 -1066.780555 17.657769 BFGS: 215 16:17:42 -1068.009167 18.144009 BFGS: 216 16:17:43 -1069.179066 18.526469 BFGS: 217 16:17:44 -1070.278121 19.045432 BFGS: 218 16:17:45 -1071.285095 19.443613 BFGS: 219 16:17:46 -1072.209742 19.939977 BFGS: 220 16:17:46 -1073.076647 20.296245 BFGS: 221 16:17:47 -1073.907097 20.709784 BFGS: 222 16:17:47 -1074.707452 21.045251 BFGS: 223 16:17:48 -1075.488792 21.406780 BFGS: 224 16:17:48 -1076.254358 21.736004 BFGS: 225 16:17:49 -1077.009445 22.073610 BFGS: 226 16:17:50 -1077.761790 22.406200 BFGS: 227 16:17:51 -1078.527381 22.724751 BFGS: 228 16:17:51 -1079.325930 23.029288 BFGS: 229 16:17:52 -1080.187720 23.310373 BFGS: 230 16:17:53 -1081.128936 23.590889 BFGS: 231 16:17:54 -1082.160733 23.848017 BFGS: 232 16:17:54 -1083.303424 24.108529 BFGS: 233 16:17:55 -1084.556870 24.353297 BFGS: 234 16:17:56 -1085.948686 24.607527 BFGS: 235 16:17:56 -1087.346683 24.818790 BFGS: 236 16:17:57 -1088.620917 25.004245 BFGS: 237 16:17:57 -1089.831233 25.219969 BFGS: 238 16:17:58 -1091.104333 25.352623 BFGS: 239 16:17:58 -1092.301109 25.437628 BFGS: 240 16:17:59 -1093.459603 25.527173 BFGS: 241 16:18:00 -1094.579708 25.549310 BFGS: 242 16:18:00 -1095.673425 25.588850 BFGS: 243 16:18:01 -1096.750675 25.544300 BFGS: 244 16:18:01 -1097.828922 25.534090 BFGS: 245 16:18:02 -1098.933702 25.423693 BFGS: 246 16:18:02 -1100.080611 25.363379 BFGS: 247 16:18:03 -1101.592985 25.683716 BFGS: 248 16:18:03 -1103.141224 26.477750 BFGS: 249 16:18:04 -1104.659264 27.538190 BFGS: 250 16:18:05 -1106.162223 28.517869 BFGS: 251 16:18:05 -1107.599349 29.281515 BFGS: 252 16:18:06 -1109.001262 29.998266 BFGS: 253 16:18:06 -1110.371050 30.582693 BFGS: 254 16:18:07 -1111.713677 31.146804 BFGS: 255 16:18:07 -1113.032342 31.611225 BFGS: 256 16:18:08 -1114.302891 32.044453 BFGS: 257 16:18:09 -1115.536303 32.400376 BFGS: 258 16:18:09 -1116.732639 32.716557 BFGS: 259 16:18:10 -1117.903066 32.981519 BFGS: 260 16:18:11 -1119.051314 33.222490 BFGS: 261 16:18:12 -1120.179962 33.422890 BFGS: 262 16:18:13 -1121.289713 33.594240 BFGS: 263 16:18:13 -1122.380370 33.726227 BFGS: 264 16:18:14 -1123.454556 33.828448 BFGS: 265 16:18:15 -1124.517831 33.923148 BFGS: 266 16:18:15 -1125.567371 33.994790 BFGS: 267 16:18:16 -1126.611915 34.068307 BFGS: 268 16:18:17 -1127.658792 34.166323 BFGS: 269 16:18:17 -1128.716614 34.308123 BFGS: 270 16:18:18 -1129.795389 34.521162 BFGS: 271 16:18:18 -1130.906806 34.832365 BFGS: 272 16:18:19 -1132.056894 35.256325 BFGS: 273 16:18:19 -1133.251512 35.798052 BFGS: 274 16:18:20 -1134.469556 36.402991 BFGS: 275 16:18:20 -1135.728699 37.119523 BFGS: 276 16:18:21 -1137.046445 38.004444 BFGS: 277 16:18:21 -1138.321806 38.981574 BFGS: 278 16:18:22 -1139.594010 39.973904 BFGS: 279 16:18:22 -1140.928456 40.808966 BFGS: 280 16:18:23 -1142.278380 41.706697 BFGS: 281 16:18:23 -1143.548722 42.275710 BFGS: 282 16:18:24 -1144.887297 43.212818 BFGS: 283 16:18:24 -1146.110928 43.577104 BFGS: 284 16:18:25 -1147.418071 44.160175 BFGS: 285 16:18:26 -1148.825658 44.960010 BFGS: 286 16:18:26 -1150.125565 45.938977 BFGS: 287 16:18:27 -1151.421652 46.900373 BFGS: 288 16:18:28 -1152.728037 47.818082 BFGS: 289 16:18:28 -1154.019071 48.745311 BFGS: 290 16:18:29 -1155.320304 49.598721 BFGS: 291 16:18:29 -1156.592944 50.482438 BFGS: 292 16:18:30 -1157.878545 51.270727 BFGS: 293 16:18:31 -1159.123060 52.112505 BFGS: 294 16:18:31 -1160.380487 52.845001 BFGS: 295 16:18:32 -1161.600974 53.630645 BFGS: 296 16:18:33 -1162.822280 54.313074 BFGS: 297 16:18:33 -1164.022951 55.037866 BFGS: 298 16:18:34 -1165.212857 55.659318 BFGS: 299 16:18:35 -1166.396970 56.324583 BFGS: 300 16:18:35 -1167.573861 56.861801 BFGS: 301 16:18:35 -1168.750127 57.457349 BFGS: 302 16:18:36 -1169.925991 57.902267 BFGS: 303 16:18:37 -1171.112115 58.410509 BFGS: 304 16:18:37 -1172.312382 58.736360 BFGS: 305 16:18:38 -1173.542375 59.121506 BFGS: 306 16:18:38 -1174.800153 59.301355 BFGS: 307 16:18:39 -1176.077434 59.595316 BFGS: 308 16:18:39 -1177.361119 59.750425 BFGS: 309 16:18:40 -1178.652861 60.030740 BFGS: 310 16:18:40 -1179.940984 60.198632 BFGS: 311 16:18:40 -1181.230259 60.474325 BFGS: 312 16:18:41 -1182.512633 60.646550 BFGS: 313 16:18:41 -1183.796748 60.900651 BFGS: 314 16:18:42 -1185.079949 61.053631 BFGS: 315 16:18:42 -1186.371955 61.259488 BFGS: 316 16:18:42 -1187.662643 61.375545 BFGS: 317 16:18:43 -1188.975872 61.525891 BFGS: 318 16:18:44 -1190.255571 61.627971 BFGS: 319 16:18:44 -1191.495671 61.575749 BFGS: 320 16:18:45 -1192.686841 61.795878 BFGS: 321 16:18:46 -1194.072984 61.695788 BFGS: 322 16:18:47 -1195.471042 61.802102 BFGS: 323 16:18:47 -1196.798292 61.849677 BFGS: 324 16:18:48 -1198.042463 62.060855 BFGS: 325 16:18:49 -1199.238892 62.064928 BFGS: 326 16:18:50 -1200.391396 62.198130 BFGS: 327 16:18:50 -1201.512351 62.083095 BFGS: 328 16:18:51 -1202.599739 62.121087 BFGS: 329 16:18:52 -1203.660907 61.901188 BFGS: 330 16:18:52 -1204.696690 61.865741 BFGS: 331 16:18:53 -1205.713378 61.565446 BFGS: 332 16:18:54 -1206.710294 61.473083 BFGS: 333 16:18:54 -1207.692376 61.126404 BFGS: 334 16:18:55 -1208.663846 60.974418 BFGS: 335 16:18:55 -1209.628703 60.592685 BFGS: 336 16:18:55 -1210.589775 60.390514 BFGS: 337 16:18:55 -1211.549124 59.989999 BFGS: 338 16:18:55 -1212.510305 59.738822 BFGS: 339 16:18:55 -1213.474421 59.323900 BFGS: 340 16:18:55 -1214.443655 59.029922 BFGS: 341 16:18:55 -1215.419561 58.599325 BFGS: 342 16:18:56 -1216.403742 58.266349 BFGS: 343 16:18:56 -1217.395253 57.819420 BFGS: 344 16:18:56 -1218.394636 57.449576 BFGS: 345 16:18:56 -1219.398043 56.991768 BFGS: 346 16:18:56 -1220.404555 56.592364 BFGS: 347 16:18:56 -1221.409909 56.127445 BFGS: 348 16:18:56 -1222.407596 55.714447 BFGS: 349 16:18:56 -1223.396326 55.253172 BFGS: 350 16:18:56 -1224.373793 54.831152 BFGS: 351 16:18:56 -1225.336386 54.375473 BFGS: 352 16:18:57 -1226.282996 53.954214 BFGS: 353 16:18:57 -1227.213217 53.507248 BFGS: 354 16:18:57 -1228.128359 53.088990 BFGS: 355 16:18:57 -1229.029581 52.650003 BFGS: 356 16:18:57 -1229.918347 52.234729 BFGS: 357 16:18:57 -1230.796883 51.801525 BFGS: 358 16:18:57 -1231.667431 51.388414 BFGS: 359 16:18:57 -1232.532027 50.960119 BFGS: 360 16:18:57 -1233.392994 50.546478 BFGS: 361 16:18:57 -1234.251749 50.121470 BFGS: 362 16:18:58 -1235.108769 49.710789 BFGS: 363 16:18:58 -1235.963791 49.292209 BFGS: 364 16:18:58 -1236.818073 48.882160 BFGS: 365 16:18:58 -1237.671062 48.469400 BFGS: 366 16:18:58 -1238.522139 48.068634 BFGS: 367 16:18:58 -1239.369885 47.668172 BFGS: 368 16:18:58 -1240.214587 47.278343 BFGS: 369 16:18:58 -1241.054772 46.888485 BFGS: 370 16:18:58 -1241.890244 46.511346 BFGS: 371 16:18:58 -1242.718796 46.136716 BFGS: 372 16:18:59 -1243.540517 45.776002 BFGS: 373 16:18:59 -1244.353397 45.417666 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16:19:38 -1528.132676 20.725877 BFGS: 731 16:19:38 -1528.487146 20.438446 BFGS: 732 16:19:38 -1528.839941 20.153867 BFGS: 733 16:19:38 -1529.191213 19.873179 BFGS: 734 16:19:38 -1529.541091 19.595935 BFGS: 735 16:19:38 -1529.889753 19.322871 BFGS: 736 16:19:38 -1530.237222 19.054149 BFGS: 737 16:19:38 -1530.583645 18.789334 BFGS: 738 16:19:38 -1530.929219 18.529214 BFGS: 739 16:19:38 -1531.273725 18.275499 BFGS: 740 16:19:39 -1531.617574 18.025196 BFGS: 741 16:19:39 -1531.960708 17.781676 BFGS: 742 16:19:39 -1532.303163 17.545557 BFGS: 743 16:19:39 -1532.645414 17.309682 BFGS: 744 16:19:39 -1532.987111 17.080169 BFGS: 745 16:19:39 -1533.328336 16.855443 BFGS: 746 16:19:39 -1533.669528 16.638512 BFGS: 747 16:19:39 -1534.010392 16.426307 BFGS: 748 16:19:39 -1534.350919 16.218439 BFGS: 749 16:19:40 -1534.691202 16.017218 BFGS: 750 16:19:40 -1535.031229 15.821749 BFGS: 751 16:19:40 -1535.370948 15.631953 BFGS: 752 16:19:40 -1535.709970 15.448210 BFGS: 753 16:19:40 -1536.047982 15.270998 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16:19:48 -1568.272447 17.860711 BFGS: 826 16:19:48 -1568.688270 18.233989 BFGS: 827 16:19:49 -1569.095705 18.490510 BFGS: 828 16:19:49 -1569.485916 18.590551 BFGS: 829 16:19:49 -1569.867486 18.610542 BFGS: 830 16:19:49 -1570.234996 18.524861 BFGS: 831 16:19:49 -1570.594632 18.388983 BFGS: 832 16:19:49 -1570.942080 18.176112 BFGS: 833 16:19:49 -1571.282106 17.927592 BFGS: 834 16:19:49 -1571.611269 17.625499 BFGS: 835 16:19:50 -1571.932869 17.296976 BFGS: 836 16:19:50 -1572.244480 16.927505 BFGS: 837 16:19:50 -1572.548577 16.537599 BFGS: 838 16:19:50 -1572.843538 16.115321 BFGS: 839 16:19:50 -1573.131188 15.677086 BFGS: 840 16:19:50 -1573.410065 15.213384 BFGS: 841 16:19:50 -1573.682384 14.736755 BFGS: 842 16:19:50 -1573.943984 14.244028 BFGS: 843 16:19:50 -1574.191529 13.758758 BFGS: 844 16:19:51 -1574.426577 13.270611 BFGS: 845 16:19:51 -1574.650787 12.791878 BFGS: 846 16:19:51 -1574.865077 12.315519 BFGS: 847 16:19:51 -1575.071070 11.851691 BFGS: 848 16:19:51 -1575.269795 11.390551 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16:19:54 -1580.372762 8.966436 BFGS: 874 16:19:54 -1580.616773 8.964356 BFGS: 875 16:19:54 -1580.851023 8.960549 BFGS: 876 16:19:54 -1581.080844 9.310889 BFGS: 877 16:19:55 -1581.312479 9.733446 BFGS: 878 16:19:55 -1581.548133 10.139187 BFGS: 879 16:19:55 -1581.789928 10.534160 BFGS: 880 16:19:55 -1582.039394 10.918865 BFGS: 881 16:19:55 -1582.292837 11.286711 BFGS: 882 16:19:55 -1582.543658 11.627845 BFGS: 883 16:19:55 -1582.791521 11.946418 BFGS: 884 16:19:55 -1583.037501 12.240829 BFGS: 885 16:19:56 -1583.282393 12.515733 BFGS: 886 16:19:56 -1583.526326 12.769612 BFGS: 887 16:19:56 -1583.770109 13.006476 BFGS: 888 16:19:56 -1584.013781 13.225254 BFGS: 889 16:19:56 -1584.257950 13.428112 BFGS: 890 16:19:56 -1584.502457 13.615609 BFGS: 891 16:19:57 -1584.747878 13.788011 BFGS: 892 16:19:57 -1584.994759 13.946316 BFGS: 893 16:19:57 -1585.243766 14.091638 BFGS: 894 16:19:57 -1585.493572 14.223959 BFGS: 895 16:19:57 -1585.746091 14.345766 BFGS: 896 16:19:58 -1586.001391 14.455642 BFGS: 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13.076168 BFGS: 1131 16:20:34 -1675.352128 13.560787 BFGS: 1132 16:20:34 -1676.712785 14.006050 BFGS: 1133 16:20:34 -1678.121406 14.449447 BFGS: 1134 16:20:34 -1679.543317 14.764531 BFGS: 1135 16:20:34 -1681.055213 14.974911 BFGS: 1136 16:20:34 -1682.651576 14.825542 BFGS: 1137 16:20:34 -1683.495545 14.640223 BFGS: 1138 16:20:34 -1684.159433 15.586784 BFGS: 1139 16:20:35 -1684.780101 16.156610 BFGS: 1140 16:20:35 -1685.385695 16.491300 BFGS: 1141 16:20:35 -1685.985776 16.663588 BFGS: 1142 16:20:35 -1686.582865 16.711373 BFGS: 1143 16:20:35 -1687.175154 16.663875 BFGS: 1144 16:20:35 -1687.762887 16.531777 BFGS: 1145 16:20:35 -1688.344269 16.337371 BFGS: 1146 16:20:36 -1688.918057 16.080661 BFGS: 1147 16:20:36 -1689.483583 15.778061 BFGS: 1148 16:20:36 -1690.037740 15.434890 BFGS: 1149 16:20:36 -1690.581941 15.053896 BFGS: 1150 16:20:36 -1691.114988 14.640102 BFGS: 1151 16:20:36 -1691.638158 14.200192 BFGS: 1152 16:20:36 -1692.149199 13.740929 BFGS: 1153 16:20:36 -1692.651580 13.259173 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16:20:40 -1705.124367 15.023905 BFGS: 1178 16:20:40 -1705.739140 14.957770 BFGS: 1179 16:20:40 -1706.349277 14.877019 BFGS: 1180 16:20:40 -1706.954610 14.780933 BFGS: 1181 16:20:40 -1707.558750 14.668394 BFGS: 1182 16:20:40 -1708.160634 14.539050 BFGS: 1183 16:20:40 -1708.763143 14.391193 BFGS: 1184 16:20:40 -1709.364841 14.224274 BFGS: 1185 16:20:40 -1709.968193 14.036120 BFGS: 1186 16:20:41 -1710.569825 13.826574 BFGS: 1187 16:20:41 -1711.174567 13.591778 BFGS: 1188 16:20:41 -1711.777899 13.331501 BFGS: 1189 16:20:41 -1712.382234 13.043596 BFGS: 1190 16:20:41 -1712.985163 12.725198 BFGS: 1191 16:20:41 -1713.587709 12.373885 BFGS: 1192 16:20:41 -1714.187342 11.987161 BFGS: 1193 16:20:41 -1714.785555 11.561372 BFGS: 1194 16:20:42 -1715.378436 11.094467 BFGS: 1195 16:20:42 -1715.966754 10.583272 BFGS: 1196 16:20:42 -1716.547093 10.025611 BFGS: 1197 16:20:42 -1717.122335 9.413298 BFGS: 1198 16:20:42 -1717.686578 8.747184 BFGS: 1199 16:20:42 -1718.243026 8.610288 BFGS: 1200 16:20:42 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BFGS: 1998 16:25:02 -2023.241264 8.017384 BFGS: 1999 16:25:02 -2024.307192 8.756589 BFGS: 2000 16:25:03 -2025.268846 9.397002 BFGS: 2001 16:25:03 -2026.224546 10.005630 BFGS: 2002 16:25:04 -2027.181403 10.560660 BFGS: 2003 16:25:04 -2028.022388 11.006010 BFGS: 2004 16:25:05 -2028.860585 11.413420 BFGS: 2005 16:25:05 -2029.565570 11.740201 BFGS: 2006 16:25:06 -2030.462213 12.126523 BFGS: 2007 16:25:07 -2031.089467 12.396479 BFGS: 2008 16:25:07 -2031.899546 12.721617 BFGS: 2009 16:25:08 -2032.612547 13.014609 BFGS: 2010 16:25:08 -2033.355234 13.295028 BFGS: 2011 16:25:09 -2034.129316 13.612106 BFGS: 2012 16:25:09 -2034.840108 13.865419 BFGS: 2013 16:25:10 -2035.661935 14.182573 BFGS: 2014 16:25:10 -2036.437073 14.472227 BFGS: 2015 16:25:11 -2037.269173 14.766307 BFGS: 2016 16:25:11 -2038.091594 15.047909 BFGS: 2017 16:25:12 -2038.955488 15.340255 BFGS: 2018 16:25:13 -2039.827303 15.616393 BFGS: 2019 16:25:13 -2040.744298 15.895016 BFGS: 2020 16:25:14 -2041.650173 16.152504 BFGS: 2021 16:25:14 -2042.619226 16.411574 BFGS: 2022 16:25:15 -2043.571519 16.642591 BFGS: 2023 16:25:15 -2044.608655 16.886994 BFGS: 2024 16:25:16 -2045.545494 17.060524 BFGS: 2025 16:25:16 -2046.694566 17.289873 BFGS: 2026 16:25:17 -2047.639697 17.410495 BFGS: 2027 16:25:17 -2048.760172 17.551030 BFGS: 2028 16:25:18 -2049.789574 17.626779 BFGS: 2029 16:25:18 -2050.864321 17.681394 BFGS: 2030 16:25:19 -2051.983908 17.656211 BFGS: 2031 16:25:20 -2052.999682 17.625391 BFGS: 2032 16:25:20 -2054.233429 17.418734 BFGS: 2033 16:25:21 -2055.095575 17.366316 BFGS: 2034 16:25:21 -2056.343663 16.945891 BFGS: 2035 16:25:22 -2057.292702 16.734936 BFGS: 2036 16:25:22 -2058.528974 16.218559 BFGS: 2037 16:25:23 -2059.662168 15.719539 BFGS: 2038 16:25:23 -2060.938629 14.987653 BFGS: 2039 16:25:24 -2062.244587 14.111320 BFGS: 2040 16:25:24 -2063.557063 13.053189 BFGS: 2041 16:25:25 -2065.100149 11.542630 BFGS: 2042 16:25:25 -2066.549635 9.712595 BFGS: 2043 16:25:26 -2068.162550 9.103240 BFGS: 2044 16:25:27 -2069.097607 8.848057 BFGS: 2045 16:25:27 -2069.476526 8.700674 BFGS: 2046 16:25:28 -2069.894621 8.567388 BFGS: 2047 16:25:28 -2070.372644 8.398596 BFGS: 2048 16:25:29 -2070.855865 8.166604 BFGS: 2049 16:25:29 -2071.353317 7.942102 BFGS: 2050 16:25:30 -2071.858108 7.613431 BFGS: 2051 16:25:30 -2072.263202 7.412896 BFGS: 2052 16:25:31 -2072.674899 7.154782 BFGS: 2053 16:25:31 -2072.968364 7.008010 BFGS: 2054 16:25:32 -2073.211059 6.931695 BFGS: 2055 16:25:33 -2073.355515 7.046329 BFGS: 2056 16:25:33 -2073.439167 7.222680 BFGS: 2057 16:25:34 -2073.488585 7.417893 BFGS: 2058 16:25:34 -2073.495680 7.426139 BFGS: 2059 16:25:35 -2073.497187 7.420149 BFGS: 2060 16:25:35 -2073.497723 7.415635 BFGS: 2061 16:25:36 -2073.498796 7.409118 BFGS: 2062 16:25:36 -2073.499335 7.416035 BFGS: 2063 16:25:37 -2073.500667 7.436833 BFGS: 2064 16:25:37 -2073.502552 7.462001 BFGS: 2065 16:25:38 -2073.506611 7.500294 BFGS: 2066 16:25:38 -2073.514716 7.544138 BFGS: 2067 16:25:39 -2073.531588 7.578042 BFGS: 2068 16:25:40 -2073.577539 7.587605 BFGS: 2069 16:25:40 -2073.664574 7.530776 BFGS: 2070 16:25:41 -2073.770347 7.435547 BFGS: 2071 16:25:41 -2073.892913 7.334268 BFGS: 2072 16:25:42 -2074.026881 7.229693 BFGS: 2073 16:25:42 -2074.170602 7.126783 BFGS: 2074 16:25:43 -2074.320840 7.024961 BFGS: 2075 16:25:43 -2074.476863 6.925145 BFGS: 2076 16:25:44 -2074.636908 6.831401 BFGS: 2077 16:25:44 -2074.800120 6.730937 BFGS: 2078 16:25:45 -2074.966113 6.638152 BFGS: 2079 16:25:45 -2075.132375 6.542478 BFGS: 2080 16:25:46 -2075.301746 6.447132 BFGS: 2081 16:25:47 -2075.471956 6.352818 BFGS: 2082 16:25:47 -2075.642927 6.258937 BFGS: 2083 16:25:48 -2075.814041 6.165451 BFGS: 2084 16:25:48 -2075.985101 6.069849 BFGS: 2085 16:25:49 -2076.154762 5.980631 BFGS: 2086 16:25:49 -2076.324400 5.888808 BFGS: 2087 16:25:50 -2076.494787 5.796954 BFGS: 2088 16:25:50 -2076.662338 5.711069 BFGS: 2089 16:25:51 -2076.827707 5.616968 BFGS: 2090 16:25:51 -2076.993911 5.525765 BFGS: 2091 16:25:52 -2077.156654 5.433252 BFGS: 2092 16:25:52 -2077.318141 5.340515 BFGS: 2093 16:25:53 -2077.477396 5.247581 BFGS: 2094 16:25:53 -2077.634751 5.154635 BFGS: 2095 16:25:54 -2077.789847 5.060924 BFGS: 2096 16:25:54 -2077.942562 4.968785 BFGS: 2097 16:25:55 -2078.093022 4.875615 BFGS: 2098 16:25:55 -2078.241212 4.782307 BFGS: 2099 16:25:56 -2078.386904 4.688731 BFGS: 2100 16:25:56 -2078.530140 4.595062 BFGS: 2101 16:25:57 -2078.670836 4.504151 BFGS: 2102 16:25:57 -2078.807668 4.407632 BFGS: 2103 16:25:58 -2078.942413 4.316976 BFGS: 2104 16:25:58 -2079.074875 4.224075 BFGS: 2105 16:25:59 -2079.205214 4.133821 BFGS: 2106 16:26:00 -2079.332302 4.039626 BFGS: 2107 16:26:00 -2079.457042 3.948867 BFGS: 2108 16:26:01 -2079.577622 3.853326 BFGS: 2109 16:26:01 -2079.696716 3.758772 BFGS: 2110 16:26:02 -2079.812822 3.662365 BFGS: 2111 16:26:02 -2079.925844 3.572402 BFGS: 2112 16:26:03 -2080.035535 3.479261 BFGS: 2113 16:26:03 -2080.143291 3.384326 BFGS: 2114 16:26:04 -2080.248092 3.289093 BFGS: 2115 16:26:04 -2080.350285 3.193399 BFGS: 2116 16:26:05 -2080.449469 3.097591 BFGS: 2117 16:26:05 -2080.545876 3.001607 BFGS: 2118 16:26:06 -2080.639266 2.906879 BFGS: 2119 16:26:06 -2080.729809 2.809897 BFGS: 2120 16:26:07 -2080.817255 2.713475 BFGS: 2121 16:26:08 -2080.901942 2.617074 BFGS: 2122 16:26:08 -2080.983900 2.521415 BFGS: 2123 16:26:09 -2081.062484 2.426425 BFGS: 2124 16:26:09 -2081.138225 2.329134 BFGS: 2125 16:26:10 -2081.210833 2.232764 BFGS: 2126 16:26:10 -2081.280443 2.135512 BFGS: 2127 16:26:11 -2081.347021 2.038826 BFGS: 2128 16:26:11 -2081.410558 1.943861 BFGS: 2129 16:26:12 -2081.470900 1.847658 BFGS: 2130 16:26:13 -2081.528197 1.750971 BFGS: 2131 16:26:13 -2081.582658 1.658614 BFGS: 2132 16:26:14 -2081.633829 1.558424 BFGS: 2133 16:26:14 -2081.682216 1.458042 BFGS: 2134 16:26:15 -2081.727054 1.363845 BFGS: 2135 16:26:15 -2081.769455 1.267866 BFGS: 2136 16:26:16 -2081.808351 1.172341 BFGS: 2137 16:26:16 -2081.844811 1.076893 BFGS: 2138 16:26:17 -2081.877590 0.979955 BFGS: 2139 16:26:17 -2081.907857 0.884083 BFGS: 2140 16:26:18 -2081.934480 0.786690 BFGS: 2141 16:26:18 -2081.958386 0.689420 BFGS: 2142 16:26:19 -2081.978872 0.594625 BFGS: 2143 16:26:19 -2081.996421 0.494206 BFGS: 2144 16:26:20 -2082.010796 0.400303 BFGS: 2145 16:26:21 -2082.022389 0.305430 BFGS: 2146 16:26:21 -2082.030609 0.207584 BFGS: 2147 16:26:22 -2082.035902 0.113853 BFGS: 2148 16:26:22 -2082.037863 0.027375 BFGS: 2149 16:26:23 -2082.037908 0.018465 BFGS: 2150 16:26:23 -2082.037929 0.002650 BFGS: 2151 16:26:24 -2082.037929 0.002528 BFGS: 2152 16:26:24 -2082.037930 0.001552 BFGS: 2153 16:26:25 -2082.037930 0.001341 BFGS: 2154 16:26:25 -2082.037930 0.000383 BFGS: 2155 16:26:26 -2082.037930 0.000199 BFGS: 2156 16:26:26 -2082.037930 0.000112 BFGS: 2157 16:26:27 -2082.037930 0.000019 BFGS: 2158 16:26:28 -2082.037930 0.000006 BFGS: 2159 16:26:28 -2082.037930 0.000003 BFGS: 2160 16:26:29 -2082.037930 0.000001 BFGS: 2161 16:26:29 -2082.037930 0.000000 BFGS: 2162 16:26:30 -2082.037930 0.000000 BFGS: 2163 16:26:30 -2082.037930 0.000000 BFGS: 2164 16:26:31 -2082.037930 0.000000 BFGS: 2165 16:26:31 -2082.037930 0.000000 Minimization converged after 2165 steps. Maximum force component: 8.280460130099438e-09 eV/Angstrom Maximum stress component: 1.4583904952328306e-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', '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 = [[3.16771348e-31 1.62228019e-01 2.89556353e-29] [5.00000000e-01 6.62228019e-01 1.00000000e+00] [4.40463017e-30 8.37771981e-01 7.03208285e-29] [5.00000000e-01 3.37771981e-01 1.00000000e+00] [2.91630765e-30 3.40071170e-01 2.41296961e-30] [5.00000000e-01 8.40071170e-01 4.97264520e-16] [1.04584826e-30 6.59928830e-01 6.27372098e-29] [5.00000000e-01 1.59928830e-01 1.00000000e+00] [1.00419082e-16 9.03911572e-02 5.00000000e-01] [5.00000000e-01 5.90391157e-01 5.00000000e-01] [7.10771340e-17 9.09608843e-01 5.00000000e-01] [5.00000000e-01 4.09608843e-01 5.00000000e-01] [1.56952645e-02 8.06730871e-17 2.67303602e-01] [9.84304736e-01 8.06730871e-17 7.32696398e-01] [5.15695264e-01 5.00000000e-01 2.67303602e-01] [4.84304736e-01 5.00000000e-01 7.32696398e-01] [9.98833789e-01 2.51486951e-01 7.46955177e-01] [1.16621118e-03 2.51486951e-01 2.53044823e-01] [4.98833789e-01 7.51486951e-01 7.46955177e-01] [5.01166211e-01 7.51486951e-01 2.53044823e-01] [1.16621118e-03 7.48513049e-01 2.53044823e-01] [9.98833789e-01 7.48513049e-01 7.46955177e-01] [5.01166211e-01 2.48513049e-01 2.53044823e-01] [4.98833789e-01 2.48513049e-01 7.46955177e-01] [4.31656724e-01 1.71678971e-01 4.29598233e-01] [5.68343276e-01 1.71678971e-01 5.70401767e-01] [9.31656724e-01 6.71678971e-01 4.29598233e-01] [6.83432761e-02 6.71678971e-01 5.70401767e-01] [5.68343276e-01 8.28321029e-01 5.70401767e-01] [4.31656724e-01 8.28321029e-01 4.29598233e-01] [6.83432761e-02 3.28321029e-01 5.70401767e-01] [9.31656724e-01 3.28321029e-01 4.29598233e-01] [7.04831242e-01 3.38678121e-01 6.96746264e-01] [2.95168758e-01 3.38678121e-01 3.03253736e-01] [2.04831242e-01 8.38678121e-01 6.96746264e-01] [7.95168758e-01 8.38678121e-01 3.03253736e-01] [2.95168758e-01 6.61321879e-01 3.03253736e-01] [7.04831242e-01 6.61321879e-01 6.96746264e-01] [7.95168758e-01 1.61321879e-01 3.03253736e-01] [2.04831242e-01 1.61321879e-01 6.96746264e-01] [6.89157888e-02 1.76383726e-01 5.68257551e-01] [9.31084211e-01 1.76383726e-01 4.31742449e-01] [5.68915789e-01 6.76383726e-01 5.68257551e-01] [4.31084211e-01 6.76383726e-01 4.31742449e-01] [9.31084211e-01 8.23616274e-01 4.31742449e-01] [6.89157888e-02 8.23616274e-01 5.68257551e-01] [4.31084211e-01 3.23616274e-01 4.31742449e-01] [5.68915789e-01 3.23616274e-01 5.68257551e-01] [1.60818712e-01 2.51383115e-01 1.56452087e-01] [8.39181288e-01 2.51383115e-01 8.43547913e-01] [6.60818712e-01 7.51383115e-01 1.56452087e-01] [3.39181288e-01 7.51383115e-01 8.43547913e-01] [8.39181288e-01 7.48616885e-01 8.43547913e-01] [1.60818712e-01 7.48616885e-01 1.56452087e-01] [3.39181288e-01 2.48616885e-01 8.43547913e-01] [6.60818712e-01 2.48616885e-01 1.56452087e-01] [8.51704382e-01 4.16722914e-01 8.43652870e-01] [1.48295618e-01 4.16722914e-01 1.56347130e-01] [3.51704382e-01 9.16722914e-01 8.43652870e-01] [6.48295618e-01 9.16722914e-01 1.56347130e-01] [1.48295618e-01 5.83277086e-01 1.56347130e-01] [8.51704382e-01 5.83277086e-01 8.43652870e-01] [6.48295618e-01 8.32770865e-02 1.56347130e-01] [3.51704382e-01 8.32770865e-02 8.43652870e-01] [8.61288497e-01 8.08709045e-02 8.76902190e-01] [1.38711503e-01 8.08709045e-02 1.23097810e-01] [3.61288497e-01 5.80870905e-01 8.76902190e-01] [6.38711503e-01 5.80870905e-01 1.23097810e-01] [1.38711503e-01 9.19129095e-01 1.23097810e-01] [8.61288497e-01 9.19129095e-01 8.76902190e-01] [6.38711503e-01 4.19129095e-01 1.23097810e-01] [3.61288497e-01 4.19129095e-01 8.76902190e-01]] cellpar = Cell([[9.805621105364065, 1.0054653670694985e-15, -0.14342529114273553], [-1.6816269162666842e-15, 12.75072686768341, -1.483867063168469e-14], [-0.5628098262175023, -2.8551449459418494e-15, 2.296709500178953]]) forces = [[-3.90057938e-25 2.95756578e-09 -3.44187002e-24] [-3.90057938e-25 2.95756578e-09 -3.44187002e-24] [ 3.90057938e-25 -2.95756578e-09 3.44187002e-24] [ 3.90057938e-25 -2.95756578e-09 3.44187002e-24] [-3.84310724e-25 2.91398825e-09 -3.39115663e-24] [-3.84310280e-25 2.91398825e-09 -3.39115844e-24] [ 3.84310724e-25 -2.91398825e-09 3.39115663e-24] [ 3.84310724e-25 -2.91398825e-09 3.39115663e-24] [-4.05629365e-25 3.07563419e-09 -3.57927224e-24] [-4.05629365e-25 3.07563419e-09 -3.57927224e-24] [ 4.05629365e-25 -3.07563419e-09 3.57927224e-24] [ 4.05629365e-25 -3.07563419e-09 3.57927224e-24] [ 6.17127949e-09 1.06444935e-23 -8.28046013e-09] [-6.17127949e-09 -1.06444935e-23 8.28046013e-09] [ 6.17127949e-09 1.06444935e-23 -8.28046013e-09] [-6.17127949e-09 -1.06444935e-23 8.28046013e-09] [ 2.29263212e-10 3.93594530e-09 -4.99800866e-10] [-2.29263212e-10 3.93594530e-09 4.99800866e-10] [ 2.29263212e-10 3.93594530e-09 -4.99800866e-10] [-2.29263212e-10 3.93594530e-09 4.99800866e-10] [-2.29263212e-10 -3.93594530e-09 4.99800866e-10] [ 2.29263212e-10 -3.93594530e-09 -4.99800866e-10] [-2.29263212e-10 -3.93594530e-09 4.99800866e-10] [ 2.29263212e-10 -3.93594530e-09 -4.99800866e-10] [ 4.90154231e-09 2.49754043e-09 3.38989460e-10] [-4.90154231e-09 2.49754043e-09 -3.38989460e-10] [ 4.90154231e-09 2.49754043e-09 3.38989460e-10] [-4.90154231e-09 2.49754043e-09 -3.38989460e-10] [-4.90154231e-09 -2.49754043e-09 -3.38989460e-10] [ 4.90154231e-09 -2.49754043e-09 3.38989460e-10] [-4.90154231e-09 -2.49754043e-09 -3.38989460e-10] [ 4.90154231e-09 -2.49754043e-09 3.38989460e-10] [-2.21815057e-09 2.04335854e-09 -2.81055688e-09] [ 2.21815057e-09 2.04335854e-09 2.81055688e-09] [-2.21815057e-09 2.04335854e-09 -2.81055688e-09] [ 2.21815057e-09 2.04335854e-09 2.81055688e-09] [ 2.21815057e-09 -2.04335854e-09 2.81055688e-09] [-2.21815057e-09 -2.04335854e-09 -2.81055688e-09] [ 2.21815057e-09 -2.04335854e-09 2.81055688e-09] [-2.21815057e-09 -2.04335854e-09 -2.81055688e-09] [ 5.60809012e-09 -3.97608814e-10 2.14198608e-10] [-5.60809012e-09 -3.97608814e-10 -2.14198608e-10] [ 5.60809012e-09 -3.97608814e-10 2.14198608e-10] [-5.60809012e-09 -3.97608814e-10 -2.14198608e-10] [-5.60809012e-09 3.97608814e-10 -2.14198608e-10] [ 5.60809012e-09 3.97608814e-10 2.14198608e-10] [-5.60809012e-09 3.97608814e-10 -2.14198608e-10] [ 5.60809012e-09 3.97608814e-10 2.14198608e-10] [ 5.19644904e-09 -2.43697340e-10 3.18412595e-09] [-5.19644904e-09 -2.43697340e-10 -3.18412595e-09] [ 5.19644904e-09 -2.43697340e-10 3.18412595e-09] [-5.19644904e-09 -2.43697340e-10 -3.18412595e-09] [-5.19644904e-09 2.43697340e-10 -3.18412595e-09] [ 5.19644904e-09 2.43697340e-10 3.18412595e-09] [-5.19644904e-09 2.43697340e-10 -3.18412595e-09] [ 5.19644904e-09 2.43697340e-10 3.18412595e-09] [ 2.97157611e-09 -1.41532508e-09 4.86092573e-10] [-2.97157611e-09 -1.41532508e-09 -4.86092573e-10] [ 2.97157611e-09 -1.41532508e-09 4.86092573e-10] [-2.97157611e-09 -1.41532508e-09 -4.86092573e-10] [-2.97157611e-09 1.41532508e-09 -4.86092573e-10] [ 2.97157611e-09 1.41532508e-09 4.86092573e-10] [-2.97157611e-09 1.41532508e-09 -4.86092573e-10] [ 2.97157611e-09 1.41532508e-09 4.86092573e-10] [ 5.30274338e-10 2.82455600e-09 -1.59977826e-09] [-5.30274338e-10 2.82455600e-09 1.59977826e-09] [ 5.30274338e-10 2.82455600e-09 -1.59977826e-09] [-5.30274338e-10 2.82455600e-09 1.59977826e-09] [-5.30274338e-10 -2.82455600e-09 1.59977826e-09] [ 5.30274338e-10 -2.82455600e-09 -1.59977826e-09] [-5.30274338e-10 -2.82455600e-09 1.59977826e-09] [ 5.30274338e-10 -2.82455600e-09 -1.59977826e-09]] stress = [ 1.45839050e-10 -1.45302093e-11 3.69997945e-11 2.77272429e-26 6.10199492e-11 8.08138660e-26] energy per atom = -28.91719347382106 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0