element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 17:25:44 -512.712558 2.2494 BFGS: 1 17:25:44 -513.940648 2.2542 BFGS: 2 17:25:44 -515.148552 2.2456 BFGS: 3 17:25:44 -516.451009 2.2612 BFGS: 4 17:25:44 -517.431365 2.2482 BFGS: 5 17:25:45 -518.268598 2.2540 BFGS: 6 17:25:45 -519.240992 2.2465 BFGS: 7 17:25:45 -519.554950 2.2329 BFGS: 8 17:25:45 -519.995139 2.2208 BFGS: 9 17:25:46 -520.960326 2.2369 BFGS: 10 17:25:46 -521.353499 2.2260 BFGS: 11 17:25:46 -521.724904 2.2151 BFGS: 12 17:25:46 -522.079303 2.2042 BFGS: 13 17:25:47 -522.906697 2.2254 BFGS: 14 17:25:47 -523.238677 2.2149 BFGS: 15 17:25:48 -523.560629 2.2043 BFGS: 16 17:25:48 -524.162785 2.2082 BFGS: 17 17:25:48 -524.473598 2.1975 BFGS: 18 17:25:48 -524.777223 2.1867 BFGS: 19 17:25:49 -525.402001 2.1869 BFGS: 20 17:25:49 -525.691984 2.1763 BFGS: 21 17:25:49 -525.976841 2.1655 BFGS: 22 17:25:50 -526.256977 2.1547 BFGS: 23 17:25:50 -526.532724 2.1438 BFGS: 24 17:25:50 -526.804372 2.1329 BFGS: 25 17:25:51 -527.072178 2.1220 BFGS: 26 17:25:51 -527.336379 2.1109 BFGS: 27 17:25:52 -527.597195 2.0999 BFGS: 28 17:25:52 -527.854835 2.0888 BFGS: 29 17:25:52 -528.109492 2.0776 BFGS: 30 17:25:53 -528.600215 2.0686 BFGS: 31 17:25:53 -528.852637 2.0577 BFGS: 32 17:25:54 -529.102233 2.0467 BFGS: 33 17:25:55 -529.349201 2.0356 BFGS: 34 17:25:55 -529.593721 2.0244 BFGS: 35 17:25:56 -529.835963 2.0131 BFGS: 36 17:25:56 -530.076085 2.0018 BFGS: 37 17:25:57 -530.314231 1.9904 BFGS: 38 17:25:58 -530.550536 1.9789 BFGS: 39 17:25:59 -530.785123 1.9674 BFGS: 40 17:26:01 -531.018107 1.9558 BFGS: 41 17:26:01 -531.451101 1.9479 BFGS: 42 17:26:02 -531.682890 1.9363 BFGS: 43 17:26:02 -531.913236 1.9246 BFGS: 44 17:26:03 -532.142214 1.9128 BFGS: 45 17:26:04 -532.369895 1.9010 BFGS: 46 17:26:04 -532.569612 1.8864 BFGS: 47 17:26:05 -533.036762 1.8759 BFGS: 48 17:26:05 -533.517588 1.8649 BFGS: 49 17:26:06 -533.877639 1.8534 BFGS: 50 17:26:07 -534.103297 1.8414 BFGS: 51 17:26:08 -534.327966 1.8293 BFGS: 52 17:26:09 -534.551681 1.8172 BFGS: 53 17:26:09 -534.774472 1.8050 BFGS: 54 17:26:10 -534.996367 1.7927 BFGS: 55 17:26:10 -535.217394 1.7805 BFGS: 56 17:26:11 -535.437577 1.7681 BFGS: 57 17:26:12 -535.656939 1.7558 BFGS: 58 17:26:12 -536.048573 1.7485 BFGS: 59 17:26:13 -536.267507 1.7359 BFGS: 60 17:26:14 -536.485671 1.7233 BFGS: 61 17:26:15 -536.703102 1.7106 BFGS: 62 17:26:16 -536.919821 1.6980 BFGS: 63 17:26:16 -537.135838 1.6853 BFGS: 64 17:26:18 -537.351156 1.6726 BFGS: 65 17:26:19 -537.565776 1.6599 BFGS: 66 17:26:20 -537.779695 1.6471 BFGS: 67 17:26:20 -538.092317 1.6346 BFGS: 68 17:26:21 -538.306727 1.6214 BFGS: 69 17:26:22 -538.520354 1.6083 BFGS: 70 17:26:22 -538.733206 1.5953 BFGS: 71 17:26:23 -538.945286 1.5822 BFGS: 72 17:26:24 -539.156587 1.5691 BFGS: 73 17:26:25 -539.367101 1.5559 BFGS: 74 17:26:25 -539.576819 1.5428 BFGS: 75 17:26:26 -539.785728 1.5296 BFGS: 76 17:26:26 -539.993815 1.5163 BFGS: 77 17:26:27 -540.201067 1.5030 BFGS: 78 17:26:27 -540.407467 1.4897 BFGS: 79 17:26:28 -540.613001 1.4763 BFGS: 80 17:26:29 -540.817651 1.4629 BFGS: 81 17:26:29 -541.021401 1.4495 BFGS: 82 17:26:30 -541.224232 1.4360 BFGS: 83 17:26:31 -541.426125 1.4224 BFGS: 84 17:26:31 -541.627063 1.4088 BFGS: 85 17:26:32 -541.827024 1.3951 BFGS: 86 17:26:33 -542.148024 1.3797 BFGS: 87 17:26:34 -542.347278 1.3660 BFGS: 88 17:26:34 -542.545512 1.3522 BFGS: 89 17:26:35 -542.742694 1.3383 BFGS: 90 17:26:36 -542.938798 1.3243 BFGS: 91 17:26:37 -543.133793 1.3103 BFGS: 92 17:26:38 -543.327652 1.2962 BFGS: 93 17:26:38 -543.520348 1.2821 BFGS: 94 17:26:40 -543.711853 1.2679 BFGS: 95 17:26:40 -543.902141 1.2536 BFGS: 96 17:26:41 -544.091184 1.2393 BFGS: 97 17:26:42 -544.424525 1.2279 BFGS: 98 17:26:42 -544.610713 1.2139 BFGS: 99 17:26:43 -544.795541 1.1997 BFGS: 100 17:26:44 -544.979030 1.1854 BFGS: 101 17:26:45 -545.161177 1.1710 BFGS: 102 17:26:45 -545.341965 1.1564 BFGS: 103 17:26:46 -545.727158 1.1449 BFGS: 104 17:26:46 -545.905249 1.1303 BFGS: 105 17:26:46 -546.191605 1.1183 BFGS: 106 17:26:47 -546.367387 1.1039 BFGS: 107 17:26:47 -546.541289 1.0892 BFGS: 108 17:26:47 -546.713382 1.0744 BFGS: 109 17:26:47 -546.883702 1.0594 BFGS: 110 17:26:48 -547.052273 1.0443 BFGS: 111 17:26:48 -547.219104 1.0292 BFGS: 112 17:26:48 -547.384198 1.0139 BFGS: 113 17:26:49 -547.547554 0.9986 BFGS: 114 17:26:49 -547.709165 0.9832 BFGS: 115 17:26:49 -547.869023 0.9678 BFGS: 116 17:26:49 -548.027115 0.9522 BFGS: 117 17:26:50 -548.183430 0.9366 BFGS: 118 17:26:50 -548.337951 0.9209 BFGS: 119 17:26:50 -548.490663 0.9051 BFGS: 120 17:26:51 -548.641550 0.8893 BFGS: 121 17:26:51 -548.790594 0.8734 BFGS: 122 17:26:51 -548.937776 0.8574 BFGS: 123 17:26:51 -549.083077 0.8413 BFGS: 124 17:26:51 -549.226479 0.8252 BFGS: 125 17:26:51 -549.367961 0.8090 BFGS: 126 17:26:51 -549.507503 0.7927 BFGS: 127 17:26:52 -549.645085 0.7763 BFGS: 128 17:26:52 -549.780687 0.7599 BFGS: 129 17:26:52 -549.914286 0.7433 BFGS: 130 17:26:52 -550.045862 0.7267 BFGS: 131 17:26:52 -550.175393 0.7100 BFGS: 132 17:26:52 -550.464319 0.6925 BFGS: 133 17:26:52 -550.592192 0.6757 BFGS: 134 17:26:53 -550.717869 0.6588 BFGS: 135 17:26:53 -550.841332 0.6418 BFGS: 136 17:26:53 -550.962564 0.6247 BFGS: 137 17:26:53 -551.293663 0.6073 BFGS: 138 17:26:53 -551.413186 0.5900 BFGS: 139 17:26:53 -551.530367 0.5726 BFGS: 140 17:26:54 -551.648016 0.5543 BFGS: 141 17:26:54 -551.760906 0.5367 BFGS: 142 17:26:54 -551.871339 0.5190 BFGS: 143 17:26:54 -551.979298 0.5012 BFGS: 144 17:26:54 -552.005516 0.4809 BFGS: 145 17:26:55 -552.106853 0.4633 BFGS: 146 17:26:55 -552.205629 0.4454 BFGS: 147 17:26:55 -552.301817 0.4274 BFGS: 148 17:26:55 -552.395387 0.4093 BFGS: 149 17:26:55 -552.486306 0.3929 BFGS: 150 17:26:55 -552.574539 0.3811 BFGS: 151 17:26:56 -552.660048 0.3738 BFGS: 152 17:26:56 -552.742796 0.3662 BFGS: 153 17:26:56 -552.822745 0.3582 BFGS: 154 17:26:56 -552.899853 0.3499 BFGS: 155 17:26:56 -552.974077 0.3413 BFGS: 156 17:26:56 -553.443902 0.3300 BFGS: 157 17:26:57 -553.514592 0.3204 BFGS: 158 17:26:57 -553.582193 0.3106 BFGS: 159 17:26:57 -553.646680 0.3006 BFGS: 160 17:26:57 -553.708020 0.2903 BFGS: 161 17:26:57 -553.766175 0.2797 BFGS: 162 17:26:57 -554.054691 0.3014 BFGS: 163 17:26:57 -554.109685 0.2894 BFGS: 164 17:26:58 -554.388048 0.2769 BFGS: 165 17:26:58 -554.322661 0.2623 BFGS: 166 17:26:58 -554.367975 0.2475 BFGS: 167 17:26:58 -554.409594 0.2322 BFGS: 168 17:26:58 -554.447461 0.2162 BFGS: 169 17:26:58 -554.864646 0.1746 BFGS: 170 17:26:58 -554.897206 0.1590 BFGS: 171 17:26:59 -554.925599 0.1429 BFGS: 172 17:26:59 -554.949752 0.1261 BFGS: 173 17:26:59 -554.969572 0.1083 BFGS: 174 17:26:59 -554.984959 0.0892 BFGS: 175 17:26:59 -554.995859 0.0679 BFGS: 176 17:26:59 -555.002510 0.0627 BFGS: 177 17:27:00 -555.371606 0.1142 BFGS: 178 17:27:00 -555.412336 0.1210 BFGS: 179 17:27:01 -555.422933 0.0963 BFGS: 180 17:27:01 -555.431262 0.0676 BFGS: 181 17:27:02 -555.436714 0.0493 BFGS: 182 17:27:03 -555.438347 0.0392 BFGS: 183 17:27:04 -555.439132 0.0371 BFGS: 184 17:27:04 -555.558889 0.0725 BFGS: 185 17:27:05 -555.559858 0.0844 BFGS: 186 17:27:06 -555.440986 0.0596 BFGS: 187 17:27:06 -555.441297 0.0509 BFGS: 188 17:27:06 -555.561273 0.0588 BFGS: 189 17:27:07 -555.561648 0.0543 BFGS: 190 17:27:07 -555.441990 0.0291 BFGS: 191 17:27:08 -555.442208 0.0247 BFGS: 192 17:27:08 -555.562181 0.0538 BFGS: 193 17:27:08 -555.562445 0.0515 BFGS: 194 17:27:08 -555.442111 0.0346 BFGS: 195 17:27:09 -555.442522 0.0302 BFGS: 196 17:27:09 -555.562706 0.0494 BFGS: 197 17:27:09 -555.442721 0.0280 BFGS: 198 17:27:09 -555.442790 0.0273 BFGS: 199 17:27:10 -555.562754 0.0542 BFGS: 200 17:27:11 -555.563057 0.0503 BFGS: 201 17:27:11 -555.442564 0.0313 BFGS: 202 17:27:11 -555.442946 0.0274 BFGS: 203 17:27:12 -555.562942 0.0565 BFGS: 204 17:27:12 -555.563315 0.0507 BFGS: 205 17:27:12 -555.442512 0.0317 BFGS: 206 17:27:13 -555.442951 0.0276 BFGS: 207 17:27:13 -555.562990 0.0579 BFGS: 208 17:27:14 -555.443138 0.0251 BFGS: 209 17:27:14 -555.563349 0.0528 BFGS: 210 17:27:15 -555.563421 0.0518 BFGS: 211 17:27:15 -555.442446 0.0324 BFGS: 212 17:27:15 -555.442987 0.0280 BFGS: 213 17:27:15 -555.563189 0.0560 BFGS: 214 17:27:16 -555.443163 0.0260 BFGS: 215 17:27:16 -555.443220 0.0251 BFGS: 216 17:27:16 -555.563107 0.0587 BFGS: 217 17:27:16 -555.563480 0.0530 BFGS: 218 17:27:16 -555.442523 0.0314 BFGS: 219 17:27:17 -555.443094 0.0273 BFGS: 220 17:27:17 -555.563174 0.0584 BFGS: 221 17:27:17 -555.443294 0.0252 BFGS: 222 17:27:17 -555.563587 0.0524 BFGS: 223 17:27:18 -555.443344 0.0248 BFGS: 224 17:27:18 -555.443374 0.0247 BFGS: 225 17:27:18 -555.563762 0.0545 BFGS: 226 17:27:18 -555.563897 0.0527 BFGS: 227 17:27:18 -555.443688 0.0241 BFGS: 228 17:27:19 -555.564230 0.0480 BFGS: 229 17:27:19 -555.564427 0.0461 BFGS: 230 17:27:19 -555.444066 0.0208 BFGS: 231 17:27:19 -555.444135 0.0208 BFGS: 232 17:27:19 -555.444285 0.0198 BFGS: 233 17:27:20 -555.444441 0.0179 BFGS: 234 17:27:20 -555.444714 0.0143 BFGS: 235 17:27:20 -555.444880 0.0144 BFGS: 236 17:27:20 -555.444946 0.0137 BFGS: 237 17:27:21 -555.444969 0.0132 BFGS: 238 17:27:21 -555.444990 0.0131 BFGS: 239 17:27:21 -555.445007 0.0134 BFGS: 240 17:27:22 -555.445017 0.0136 BFGS: 241 17:27:22 -555.445023 0.0132 BFGS: 242 17:27:22 -555.445028 0.0124 BFGS: 243 17:27:23 -555.445034 0.0110 BFGS: 244 17:27:23 -555.445036 0.0100 BFGS: 245 17:27:24 -555.445037 0.0097 BFGS: 246 17:27:24 -555.445038 0.0096 BFGS: 247 17:27:24 -555.445040 0.0095 BFGS: 248 17:27:25 -555.445041 0.0097 BFGS: 249 17:27:25 -555.445041 0.0098 BFGS: 250 17:27:25 -555.445042 0.0099 BFGS: 251 17:27:26 -555.445042 0.0100 BFGS: 252 17:27:26 -555.445043 0.0100 BFGS: 253 17:27:27 -555.445043 0.0099 BFGS: 254 17:27:27 -555.445044 0.0098 BFGS: 255 17:27:27 -555.445044 0.0097 BFGS: 256 17:27:28 -555.445044 0.0096 BFGS: 257 17:27:28 -555.445044 0.0096 BFGS: 258 17:27:29 -555.445045 0.0096 BFGS: 259 17:27:29 -555.445045 0.0097 BFGS: 260 17:27:30 -555.445045 0.0097 BFGS: 261 17:27:30 -555.445045 0.0098 BFGS: 262 17:27:30 -555.445045 0.0099 BFGS: 263 17:27:31 -555.445046 0.0099 BFGS: 264 17:27:31 -555.445046 0.0099 BFGS: 265 17:27:31 -555.445046 0.0098 BFGS: 266 17:27:32 -555.445046 0.0098 BFGS: 267 17:27:32 -555.445046 0.0098 BFGS: 268 17:27:33 -555.445046 0.0098 BFGS: 269 17:27:33 -555.445046 0.0099 BFGS: 270 17:27:33 -555.445046 0.0099 BFGS: 271 17:27:34 -555.445046 0.0099 BFGS: 272 17:27:34 -555.445046 0.0099 BFGS: 273 17:27:35 -555.445046 0.0099 BFGS: 274 17:27:35 -555.445046 0.0099 BFGS: 275 17:27:35 -555.445046 0.0099 BFGS: 276 17:27:36 -555.445046 0.0099 BFGS: 277 17:27:36 -555.445046 0.0099 BFGS: 278 17:27:37 -555.445046 0.0099 BFGS: 279 17:27:37 -555.445046 0.0099 BFGS: 280 17:27:38 -555.445046 0.0099 BFGS: 281 17:27:38 -555.445046 0.0099 BFGS: 282 17:27:39 -555.445046 0.0099 BFGS: 283 17:27:39 -555.445046 0.0099 BFGS: 284 17:27:39 -555.445046 0.0099 BFGS: 285 17:27:40 -555.445046 0.0099 BFGS: 286 17:27:41 -555.445046 0.0099 BFGS: 287 17:27:41 -555.445046 0.0099 BFGS: 288 17:27:42 -555.445046 0.0099 BFGS: 289 17:27:43 -555.445046 0.0099 BFGS: 290 17:27:43 -555.445046 0.0099 BFGS: 291 17:27:44 -555.445046 0.0099 BFGS: 292 17:27:45 -555.445046 0.0099 BFGS: 293 17:27:45 -555.445046 0.0099 BFGS: 294 17:27:46 -555.445046 0.0099 BFGS: 295 17:27:46 -555.445046 0.0099 BFGS: 296 17:27:47 -555.445046 0.0099 BFGS: 297 17:27:48 -555.445046 0.0099 BFGS: 298 17:27:48 -555.445046 0.0099 BFGS: 299 17:27:49 -555.445046 0.0099 BFGS: 300 17:27:50 -555.445046 0.0099 BFGS: 301 17:27:50 -555.445046 0.0099 BFGS: 302 17:27:51 -555.445046 0.0099 BFGS: 303 17:27:51 -555.445046 0.0099 BFGS: 304 17:27:52 -555.445046 0.0099 BFGS: 305 17:27:52 -555.445046 0.0099 BFGS: 306 17:27:52 -555.445046 0.0099 BFGS: 307 17:27:52 -555.445046 0.0099 BFGS: 308 17:27:52 -555.445046 0.0099 BFGS: 309 17:27:53 -555.445046 0.0099 BFGS: 310 17:27:53 -555.445046 0.0099 BFGS: 311 17:27:54 -555.445046 0.0098 BFGS: 312 17:27:54 -555.445047 0.0096 BFGS: 313 17:27:54 -555.445049 0.0095 BFGS: 314 17:27:54 -555.445053 0.0094 BFGS: 315 17:27:54 -555.445063 0.0090 BFGS: 316 17:27:55 -555.445086 0.0081 BFGS: 317 17:27:55 -555.445129 0.0091 BFGS: 318 17:27:56 -555.445192 0.0097 BFGS: 319 17:27:56 -555.445248 0.0070 BFGS: 320 17:27:57 -555.445274 0.0028 BFGS: 321 17:27:57 -555.445280 0.0010 BFGS: 322 17:27:57 -555.445281 0.0005 BFGS: 323 17:27:57 -555.445282 0.0001 BFGS: 324 17:27:58 -555.445282 0.0000 BFGS: 325 17:27:58 -555.445282 0.0000 BFGS: 326 17:27:58 -555.445282 0.0000 BFGS: 327 17:27:58 -555.445282 0.0000 BFGS: 328 17:27:58 -555.445282 0.0000 BFGS: 329 17:27:58 -555.445282 0.0000 BFGS: 330 17:27:58 -555.445282 0.0000 BFGS: 331 17:27:58 -555.445282 0.0000 BFGS: 332 17:27:59 -555.445282 0.0000 Minimization converged after 332 steps. Maximum force component: 5.37832331828134e-09 eV/Angstrom Maximum stress component: 3.303242402749749e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.93575451e-01 9.47611421e-01] [1.21500729e-32 8.06424549e-01 9.47611421e-01] [3.06424549e-01 5.00000000e-01 4.47611421e-01] [6.93575451e-01 5.00000000e-01 4.47611421e-01] [5.00000000e-01 6.93575451e-01 5.52388579e-01] [5.00000000e-01 3.06424549e-01 5.52388579e-01] [1.93575451e-01 0.00000000e+00 5.23885790e-02] [8.06424549e-01 3.39464045e-32 5.23885790e-02] [0.00000000e+00 1.44289358e-01 8.50680236e-01] [0.00000000e+00 8.55710642e-01 8.50680236e-01] [3.55710642e-01 5.00000000e-01 3.50680236e-01] [6.44289358e-01 5.00000000e-01 3.50680236e-01] [5.00000000e-01 6.44289358e-01 6.49319764e-01] [5.00000000e-01 3.55710642e-01 6.49319764e-01] [1.44289358e-01 2.45988438e-32 1.49319764e-01] [8.55710642e-01 1.67272138e-32 1.49319764e-01] [0.00000000e+00 3.79089822e-01 5.19085466e-01] [0.00000000e+00 6.20910178e-01 5.19085466e-01] [1.20910178e-01 5.00000000e-01 1.90854657e-02] [8.79089822e-01 5.00000000e-01 1.90854657e-02] [5.00000000e-01 8.79089822e-01 9.80914534e-01] [5.00000000e-01 1.20910178e-01 9.80914534e-01] [3.79089822e-01 0.00000000e+00 4.80914534e-01] [6.20910178e-01 3.93581501e-32 4.80914534e-01] [0.00000000e+00 2.50352272e-01 6.02162614e-01] [0.00000000e+00 7.49647728e-01 6.02162614e-01] [2.49647728e-01 5.00000000e-01 1.02162614e-01] [7.50352272e-01 5.00000000e-01 1.02162614e-01] [5.00000000e-01 7.50352272e-01 8.97837386e-01] [5.00000000e-01 2.49647728e-01 8.97837386e-01] [2.50352272e-01 2.49268284e-32 3.97837386e-01] [7.49647728e-01 7.87163002e-33 3.97837386e-01] [0.00000000e+00 3.83401784e-01 6.79679347e-01] [1.15441220e-32 6.16598216e-01 6.79679347e-01] [1.16598216e-01 5.00000000e-01 1.79679347e-01] [8.83401784e-01 5.00000000e-01 1.79679347e-01] [5.00000000e-01 8.83401784e-01 8.20320653e-01] [5.00000000e-01 1.16598216e-01 8.20320653e-01] [3.83401784e-01 0.00000000e+00 3.20320653e-01] [6.16598216e-01 4.32939651e-32 3.20320653e-01] [1.85615838e-01 3.13870776e-01 4.70973228e-01] [8.14384162e-01 6.86129224e-01 4.70973228e-01] [1.86129224e-01 6.85615838e-01 9.70973228e-01] [8.13870776e-01 3.14384162e-01 9.70973228e-01] [3.14384162e-01 8.13870776e-01 2.90267721e-02] [6.85615838e-01 1.86129224e-01 2.90267721e-02] [3.13870776e-01 1.85615838e-01 5.29026772e-01] [6.86129224e-01 8.14384162e-01 5.29026772e-01] [3.14384162e-01 1.86129224e-01 2.90267721e-02] [6.85615838e-01 8.13870776e-01 2.90267721e-02] [3.13870776e-01 8.14384162e-01 5.29026772e-01] [6.86129224e-01 1.85615838e-01 5.29026772e-01] [1.85615838e-01 6.86129224e-01 4.70973228e-01] [8.14384162e-01 3.13870776e-01 4.70973228e-01] [1.86129224e-01 3.14384162e-01 9.70973228e-01] [8.13870776e-01 6.85615838e-01 9.70973228e-01] [1.98335931e-01 1.24340491e-01 6.09560774e-01] [8.01664069e-01 8.75659509e-01 6.09560774e-01] [3.75659509e-01 6.98335931e-01 1.09560774e-01] [6.24340491e-01 3.01664069e-01 1.09560774e-01] [3.01664069e-01 6.24340491e-01 8.90439226e-01] [6.98335931e-01 3.75659509e-01 8.90439226e-01] [1.24340491e-01 1.98335931e-01 3.90439226e-01] [8.75659509e-01 8.01664069e-01 3.90439226e-01] [3.01664069e-01 3.75659509e-01 8.90439226e-01] [6.98335931e-01 6.24340491e-01 8.90439226e-01] [1.24340491e-01 8.01664069e-01 3.90439226e-01] [8.75659509e-01 1.98335931e-01 3.90439226e-01] [1.98335931e-01 8.75659509e-01 6.09560774e-01] [8.01664069e-01 1.24340491e-01 6.09560774e-01] [3.75659509e-01 3.01664069e-01 1.09560774e-01] [6.24340491e-01 6.98335931e-01 1.09560774e-01] [3.17049050e-01 2.33522434e-01 6.82992054e-01] [6.82950950e-01 7.66477566e-01 6.82992054e-01] [2.66477566e-01 8.17049050e-01 1.82992054e-01] [7.33522434e-01 1.82950950e-01 1.82992054e-01] [1.82950950e-01 7.33522434e-01 8.17007946e-01] [8.17049050e-01 2.66477566e-01 8.17007946e-01] [2.33522434e-01 3.17049050e-01 3.17007946e-01] [7.66477566e-01 6.82950950e-01 3.17007946e-01] [1.82950950e-01 2.66477566e-01 8.17007946e-01] [8.17049050e-01 7.33522434e-01 8.17007946e-01] [2.33522434e-01 6.82950950e-01 3.17007946e-01] [7.66477566e-01 3.17049050e-01 3.17007946e-01] [3.17049050e-01 7.66477566e-01 6.82992054e-01] [6.82950950e-01 2.33522434e-01 6.82992054e-01] [2.66477566e-01 1.82950950e-01 1.82992054e-01] [7.33522434e-01 8.17049050e-01 1.82992054e-01] [1.87873136e-01 3.83073630e-01 7.30702584e-01] [8.12126864e-01 6.16926370e-01 7.30702584e-01] [1.16926370e-01 6.87873136e-01 2.30702584e-01] [8.83073630e-01 3.12126864e-01 2.30702584e-01] [3.12126864e-01 8.83073630e-01 7.69297416e-01] [6.87873136e-01 1.16926370e-01 7.69297416e-01] [3.83073630e-01 1.87873136e-01 2.69297416e-01] [6.16926370e-01 8.12126864e-01 2.69297416e-01] [3.12126864e-01 1.16926370e-01 7.69297416e-01] [6.87873136e-01 8.83073630e-01 7.69297416e-01] [3.83073630e-01 8.12126864e-01 2.69297416e-01] [6.16926370e-01 1.87873136e-01 2.69297416e-01] [1.87873136e-01 6.16926370e-01 7.30702584e-01] [8.12126864e-01 3.83073630e-01 7.30702584e-01] [1.16926370e-01 3.12126864e-01 2.30702584e-01] [8.83073630e-01 6.87873136e-01 2.30702584e-01]] cellpar = Cell([[9.395221783181107, 5.140983137291681e-37, 2.318768461982967e-38], [1.694173745224627e-37, 9.395221783181142, 6.114358583776576e-17], [-1.1095937630448514e-37, 1.4621049573797104e-16, 22.228853573815165]]) forces = [[ 1.44110092e-69 2.31610099e-31 5.47983549e-31] [-2.08823037e-69 -1.15805049e-31 -7.53652882e-49] [-3.08486328e-47 -1.04493711e-09 2.40520565e-09] [ 6.83658760e-48 1.04493711e-09 2.40520565e-09] [ 1.04493711e-09 1.58200893e-26 2.40520565e-09] [-1.04493711e-09 1.58210737e-26 2.40520565e-09] [-9.26440395e-31 -1.04493711e-09 -2.40520565e-09] [ 3.08486328e-47 1.04493711e-09 -2.40520565e-09] [-1.04493711e-09 -1.58193366e-26 -2.40520565e-09] [ 1.04493711e-09 -1.58207263e-26 -2.40520565e-09] [-1.85288079e-30 3.30642444e-10 -4.98172218e-10] [ 1.85288079e-30 -3.30642444e-10 -4.98172218e-10] [-3.30642444e-10 -3.27765894e-27 -4.98172218e-10] [ 3.30642444e-10 -3.27858538e-27 -4.98172218e-10] [ 1.85288079e-30 3.30642444e-10 4.98172218e-10] [-1.85288079e-30 -3.30642444e-10 4.98172218e-10] [ 3.30642444e-10 3.27487962e-27 4.98172218e-10] [-3.30642444e-10 3.27626928e-27 4.98172218e-10] [ 1.38966059e-30 -2.22070506e-09 -3.20280599e-09] [ 4.63220198e-31 2.22070506e-09 -3.20280599e-09] [ 2.22070506e-09 -2.10664869e-26 -3.20280599e-09] [-2.22070506e-09 -2.10653288e-26 -3.20280599e-09] [-5.60317904e-47 -2.22070506e-09 3.20280599e-09] [ 2.40570101e-47 2.22070506e-09 3.20280599e-09] [-2.22070506e-09 2.10657920e-26 3.20280599e-09] [ 2.22070506e-09 2.10661394e-26 3.20280599e-09] [-4.08807048e-47 -1.67061890e-09 2.15470809e-09] [ 1.93694680e-47 1.67061890e-09 2.15470809e-09] [ 1.67061890e-09 1.41712233e-26 2.15470809e-09] [-1.67061890e-09 1.41721498e-26 2.15470809e-09] [-1.93694680e-47 -1.67061890e-09 -2.15470809e-09] [ 4.08807048e-47 1.67061890e-09 -2.15470809e-09] [-1.67061890e-09 -1.41716865e-26 -2.15470809e-09] [ 1.67061890e-09 -1.41716865e-26 -2.15470809e-09] [-1.85288079e-30 2.21991436e-09 2.09929688e-09] [ 1.85288079e-30 -2.21991436e-09 2.09929688e-09] [-2.21991436e-09 1.38055974e-26 2.09929688e-09] [ 2.21991436e-09 1.38075661e-26 2.09929688e-09] [ 5.05091652e-47 2.21991436e-09 -2.09929688e-09] [-2.95511189e-47 -2.21991436e-09 -2.09929688e-09] [ 2.21991436e-09 -1.38072187e-26 -2.09929688e-09] [-2.21991436e-09 -1.38081452e-26 -2.09929688e-09] [-5.37832332e-09 5.05432451e-09 -1.56409291e-09] [ 5.37832332e-09 -5.05432451e-09 -1.56409291e-09] [-5.05432451e-09 -5.37832332e-09 -1.56409291e-09] [ 5.05432451e-09 5.37832332e-09 -1.56409291e-09] [ 5.37832332e-09 5.05432451e-09 1.56409291e-09] [-5.37832332e-09 -5.05432451e-09 1.56409291e-09] [ 5.05432451e-09 -5.37832332e-09 1.56409291e-09] [-5.05432451e-09 5.37832332e-09 1.56409291e-09] [ 5.37832332e-09 -5.05432451e-09 1.56409291e-09] [-5.37832332e-09 5.05432451e-09 1.56409291e-09] [ 5.05432451e-09 5.37832332e-09 1.56409291e-09] [-5.05432451e-09 -5.37832332e-09 1.56409291e-09] [-5.37832332e-09 -5.05432451e-09 -1.56409291e-09] [ 5.37832332e-09 5.05432451e-09 -1.56409291e-09] [-5.05432451e-09 5.37832332e-09 -1.56409291e-09] [ 5.05432451e-09 -5.37832332e-09 -1.56409291e-09] [-9.30865184e-10 3.92615848e-10 -1.33649521e-09] [ 9.30865184e-10 -3.92615848e-10 -1.33649521e-09] [-3.92615848e-10 -9.30865184e-10 -1.33649521e-09] [ 3.92615848e-10 9.30865184e-10 -1.33649521e-09] [ 9.30865184e-10 3.92615848e-10 1.33649521e-09] [-9.30865184e-10 -3.92615848e-10 1.33649521e-09] [ 3.92615848e-10 -9.30865184e-10 1.33649521e-09] [-3.92615848e-10 9.30865184e-10 1.33649521e-09] [ 9.30865184e-10 -3.92615848e-10 1.33649521e-09] [-9.30865184e-10 3.92615848e-10 1.33649521e-09] [ 3.92615848e-10 9.30865184e-10 1.33649521e-09] [-3.92615848e-10 -9.30865184e-10 1.33649521e-09] [-9.30865184e-10 -3.92615848e-10 -1.33649521e-09] [ 9.30865184e-10 3.92615848e-10 -1.33649521e-09] [-3.92615848e-10 9.30865184e-10 -1.33649521e-09] [ 3.92615848e-10 -9.30865184e-10 -1.33649521e-09] [ 1.50759586e-09 -3.32964868e-10 1.37422978e-10] [-1.50759586e-09 3.32964868e-10 1.37422978e-10] [ 3.32964868e-10 1.50759586e-09 1.37422978e-10] [-3.32964868e-10 -1.50759586e-09 1.37422978e-10] [-1.50759586e-09 -3.32964868e-10 -1.37422978e-10] [ 1.50759586e-09 3.32964868e-10 -1.37422978e-10] [-3.32964868e-10 1.50759586e-09 -1.37422978e-10] [ 3.32964868e-10 -1.50759586e-09 -1.37422978e-10] [-1.50759586e-09 3.32964868e-10 -1.37422978e-10] [ 1.50759586e-09 -3.32964868e-10 -1.37422978e-10] [-3.32964868e-10 -1.50759586e-09 -1.37422978e-10] [ 3.32964868e-10 1.50759586e-09 -1.37422978e-10] [ 1.50759586e-09 3.32964868e-10 1.37422978e-10] [-1.50759586e-09 -3.32964868e-10 1.37422978e-10] [ 3.32964868e-10 -1.50759586e-09 1.37422978e-10] [-3.32964868e-10 1.50759586e-09 1.37422978e-10] [-2.06572987e-09 2.05611182e-09 -3.09555828e-10] [ 2.06572987e-09 -2.05611182e-09 -3.09555828e-10] [-2.05611182e-09 -2.06572987e-09 -3.09555828e-10] [ 2.05611182e-09 2.06572987e-09 -3.09555828e-10] [ 2.06572987e-09 2.05611182e-09 3.09555828e-10] [-2.06572987e-09 -2.05611182e-09 3.09555828e-10] [ 2.05611182e-09 -2.06572987e-09 3.09555828e-10] [-2.05611182e-09 2.06572987e-09 3.09555828e-10] [ 2.06572987e-09 -2.05611182e-09 3.09555828e-10] [-2.06572987e-09 2.05611182e-09 3.09555828e-10] [ 2.05611182e-09 2.06572987e-09 3.09555828e-10] [-2.05611182e-09 -2.06572987e-09 3.09555828e-10] [-2.06572987e-09 -2.05611182e-09 -3.09555828e-10] [ 2.06572987e-09 2.05611182e-09 -3.09555828e-10] [-2.05611182e-09 2.06572987e-09 -3.09555828e-10] [ 2.05611182e-09 -2.06572987e-09 -3.09555828e-10]] stress = [ 1.38292456e-11 1.38292456e-11 -3.30324240e-11 3.78608186e-27 9.92043406e-49 -5.04050671e-65] energy per atom = -5.240049826567347 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0