element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR72_148_8f_4f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.794229', '1.434787', '0.85893138', '0.22979394', '0.11991875', '0.75467824', '0.29022042', '0.40040932', '0.73596048', '0.94768126', '0.89719171', '0.75960952', '0.041023857', '0.33359589', '0.84471815', '0.51843482', '0.43865797', '0.70571111', '0.44872596', '0.061254388', '0.98092357', '0.34918425', '0.28372019', '0.61326156', '0.24118526', '0.21965969', '0.99737508', '0.23783748', '0.17967101', '0.67143124', '0.18054872', '0.35784479', '0.88150258', '0.36337612', '0.41793163', '0.71060037', '0.28965427', '0.090649953'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.45605002 0.28296261 0.40288136] [0.27290891 0.08136001 0.48176933] [0.87568266 0.96308611 0.86027782] [0.3815331 0.04448053 0.37807642] [0.2441145 0.16194568 0.60060365] [0.30048062 0.3439761 0.40523049] [0.4429809 0.25422248 0.53794267] [0.25522606 0.13837581 0.3580355 ] [0.52574722 0.29195685 0.47162786] [0.26815632 0.04543013 0.40327492] [0.32723247 0.13633848 0.55427011] [0.34696551 0.27298491 0.36363486]] spacegroup = 148 cell = [[13.7942, 0, 0], [-6.8971, 11.946127624883, 0], [0, 0, 19.7918]] ========================================= Step Time Energy fmax BFGS: 0 16:43:45 -1382.364134 45.767371 BFGS: 1 16:43:46 -1375.453309 24.131553 BFGS: 2 16:43:47 -1367.160125 36.260473 BFGS: 3 16:43:50 -1369.538311 17.376255 BFGS: 4 16:43:54 -1385.956966 12.416727 BFGS: 5 16:43:57 -1401.136746 10.881220 BFGS: 6 16:44:00 -1405.339654 51.643461 BFGS: 7 16:44:06 -1405.927138 19.525360 BFGS: 8 16:44:09 -1413.618467 27.541755 BFGS: 9 16:44:12 -1416.724740 8.751176 BFGS: 10 16:44:15 -1419.977056 3.366539 BFGS: 11 16:44:18 -1381.790054 129.117897 BFGS: 12 16:44:23 -1400.469727 22.679348 BFGS: 13 16:44:26 -1419.317957 4.072444 BFGS: 14 16:44:28 -1420.731990 4.747930 BFGS: 15 16:44:30 -1407.591082 36.897488 BFGS: 16 16:44:32 -1421.867960 2.725639 BFGS: 17 16:44:34 -1422.416288 3.975127 BFGS: 18 16:44:36 -1402.747428 52.085665 BFGS: 19 16:44:37 -1423.027256 3.816666 BFGS: 20 16:44:40 -1423.379761 3.575733 BFGS: 21 16:44:46 -1422.391756 23.862278 BFGS: 22 16:44:52 -1423.764209 2.408323 BFGS: 23 16:44:58 -1423.893204 1.377468 BFGS: 24 16:45:05 -1424.030267 1.958123 BFGS: 25 16:45:12 -1424.072569 1.423247 BFGS: 26 16:45:16 -1424.188091 1.451184 BFGS: 27 16:45:22 -1424.224575 1.728161 BFGS: 28 16:45:25 -1424.368459 3.272903 BFGS: 29 16:45:28 -1424.534284 4.851136 BFGS: 30 16:45:32 -1424.584051 2.406733 BFGS: 31 16:45:36 -1424.634559 4.437208 BFGS: 32 16:45:38 -1424.680628 4.021502 BFGS: 33 16:45:41 -1424.806606 1.923088 BFGS: 34 16:45:42 -1424.870937 1.212846 BFGS: 35 16:45:44 -1424.920376 1.359482 BFGS: 36 16:45:45 -1424.982257 1.279684 BFGS: 37 16:45:47 -1425.008734 0.488627 BFGS: 38 16:45:50 -1425.037927 0.558098 BFGS: 39 16:45:52 -1425.063128 0.853901 BFGS: 40 16:45:55 -1425.082195 0.823836 BFGS: 41 16:45:58 -1425.099387 0.567610 BFGS: 42 16:46:01 -1425.119321 0.795165 BFGS: 43 16:46:04 -1425.141622 1.140465 BFGS: 44 16:46:06 -1425.168234 1.311408 BFGS: 45 16:46:08 -1425.195119 1.390713 BFGS: 46 16:46:10 -1425.222683 1.439517 BFGS: 47 16:46:12 -1425.248058 1.514050 BFGS: 48 16:46:15 -1425.274605 1.643924 BFGS: 49 16:46:17 -1425.301945 1.825902 BFGS: 50 16:46:19 -1425.330300 2.013904 BFGS: 51 16:46:21 -1425.358760 2.198016 BFGS: 52 16:46:23 -1425.386094 2.303591 BFGS: 53 16:46:25 -1425.413107 2.182856 BFGS: 54 16:46:27 -1425.441832 1.604904 BFGS: 55 16:46:30 -1425.478609 0.692200 BFGS: 56 16:46:32 -1425.496349 0.735974 BFGS: 57 16:46:34 -1425.520513 1.081141 BFGS: 58 16:46:36 -1425.543086 1.357958 BFGS: 59 16:46:38 -1425.565950 1.396312 BFGS: 60 16:46:41 -1425.586794 1.295129 BFGS: 61 16:46:43 -1425.606014 1.163991 BFGS: 62 16:46:45 -1425.623567 1.004663 BFGS: 63 16:46:47 -1425.639840 0.841214 BFGS: 64 16:46:49 -1425.654468 0.671009 BFGS: 65 16:46:51 -1425.667892 0.818607 BFGS: 66 16:46:53 -1425.680556 0.963907 BFGS: 67 16:46:55 -1425.692716 1.085264 BFGS: 68 16:46:57 -1425.704564 1.170009 BFGS: 69 16:47:00 -1425.716220 1.211355 BFGS: 70 16:47:02 -1425.731101 1.205251 BFGS: 71 16:47:04 -1425.742350 1.159884 BFGS: 72 16:47:06 -1425.753710 1.054203 BFGS: 73 16:47:08 -1425.764864 0.904536 BFGS: 74 16:47:10 -1425.776213 0.724911 BFGS: 75 16:47:12 -1425.787905 0.599697 BFGS: 76 16:47:14 -1425.800207 0.477406 BFGS: 77 16:47:16 -1425.813338 0.527684 BFGS: 78 16:47:18 -1425.827659 0.573436 BFGS: 79 16:47:20 -1425.839528 0.648443 BFGS: 80 16:47:23 -1425.855969 0.869529 BFGS: 81 16:47:25 -1425.873401 0.989249 BFGS: 82 16:47:27 -1425.889606 0.989597 BFGS: 83 16:47:29 -1425.904534 0.775185 BFGS: 84 16:47:32 -1425.918077 0.426716 BFGS: 85 16:47:34 -1425.927487 0.302077 BFGS: 86 16:47:37 -1425.937184 0.472105 BFGS: 87 16:47:39 -1425.946178 0.477589 BFGS: 88 16:47:41 -1425.955726 0.524502 BFGS: 89 16:47:44 -1425.968056 0.439653 BFGS: 90 16:47:46 -1425.981253 0.500314 BFGS: 91 16:47:49 -1425.996942 0.444774 BFGS: 92 16:47:51 -1426.010786 0.412878 BFGS: 93 16:47:54 -1426.025333 0.364186 BFGS: 94 16:47:56 -1426.035411 0.341516 BFGS: 95 16:47:59 -1426.040681 0.315966 BFGS: 96 16:48:01 -1426.044699 0.291512 BFGS: 97 16:48:04 -1426.048215 0.256244 BFGS: 98 16:48:07 -1426.051497 0.216494 BFGS: 99 16:48:09 -1426.054699 0.176840 BFGS: 100 16:48:12 -1426.057932 0.146180 BFGS: 101 16:48:14 -1426.061281 0.117362 BFGS: 102 16:48:17 -1426.064813 0.089553 BFGS: 103 16:48:19 -1426.068570 0.083057 BFGS: 104 16:48:22 -1426.072569 0.085691 BFGS: 105 16:48:24 -1426.076726 0.087707 BFGS: 106 16:48:27 -1426.081651 0.095999 BFGS: 107 16:48:29 -1426.088262 0.190096 BFGS: 108 16:48:32 -1426.099026 0.346083 BFGS: 109 16:48:34 -1426.123161 0.823495 BFGS: 110 16:48:36 -1426.163905 1.426803 BFGS: 111 16:48:39 -1426.172039 0.840200 BFGS: 112 16:48:41 -1426.194294 0.836067 BFGS: 113 16:48:43 -1426.201743 0.721098 BFGS: 114 16:48:46 -1426.213124 0.519307 BFGS: 115 16:48:48 -1426.224068 0.424221 BFGS: 116 16:48:51 -1426.230713 0.413732 BFGS: 117 16:48:53 -1426.234971 0.377370 BFGS: 118 16:48:55 -1426.238549 0.321417 BFGS: 119 16:48:58 -1426.240035 0.278078 BFGS: 120 16:49:00 -1426.239623 0.218111 BFGS: 121 16:49:02 -1426.241660 0.190873 BFGS: 122 16:49:05 -1426.247012 0.185300 BFGS: 123 16:49:08 -1426.254045 0.208908 BFGS: 124 16:49:10 -1426.264094 0.208389 BFGS: 125 16:49:12 -1426.273576 0.172960 BFGS: 126 16:49:15 -1426.282892 0.132553 BFGS: 127 16:49:18 -1426.289725 0.127843 BFGS: 128 16:49:20 -1426.294718 0.134512 BFGS: 129 16:49:23 -1426.298596 0.171106 BFGS: 130 16:49:26 -1426.301821 0.193619 BFGS: 131 16:49:29 -1426.304601 0.203005 BFGS: 132 16:49:31 -1426.307012 0.202382 BFGS: 133 16:49:34 -1426.309097 0.193666 BFGS: 134 16:49:37 -1426.310925 0.178843 BFGS: 135 16:49:39 -1426.312637 0.159568 BFGS: 136 16:49:42 -1426.314472 0.138132 BFGS: 137 16:49:45 -1426.316752 0.117959 BFGS: 138 16:49:47 -1426.319801 0.111316 BFGS: 139 16:49:50 -1426.323819 0.107280 BFGS: 140 16:49:53 -1426.328779 0.118680 BFGS: 141 16:49:56 -1426.334394 0.154729 BFGS: 142 16:49:58 -1426.340079 0.182872 BFGS: 143 16:50:01 -1426.345014 0.192027 BFGS: 144 16:50:04 -1426.347927 0.173710 BFGS: 145 16:50:07 -1426.350306 0.189043 BFGS: 146 16:50:10 -1426.351647 0.202675 BFGS: 147 16:50:13 -1426.352834 0.201820 BFGS: 148 16:50:16 -1426.354115 0.193791 BFGS: 149 16:50:18 -1426.355494 0.182177 BFGS: 150 16:50:21 -1426.356931 0.168547 BFGS: 151 16:50:24 -1426.358383 0.153671 BFGS: 152 16:50:27 -1426.359825 0.138008 BFGS: 153 16:50:30 -1426.361247 0.121901 BFGS: 154 16:50:33 -1426.362656 0.105664 BFGS: 155 16:50:36 -1426.364075 0.089637 BFGS: 156 16:50:38 -1426.365534 0.081024 BFGS: 157 16:50:41 -1426.367069 0.081160 BFGS: 158 16:50:43 -1426.368713 0.081057 BFGS: 159 16:50:46 -1426.370496 0.081228 BFGS: 160 16:50:49 -1426.372440 0.091150 BFGS: 161 16:50:52 -1426.374561 0.116505 BFGS: 162 16:50:53 -1426.376866 0.140766 BFGS: 163 16:50:54 -1426.379354 0.163166 BFGS: 164 16:50:56 -1426.382021 0.183208 BFGS: 165 16:50:57 -1426.384858 0.200524 BFGS: 166 16:50:58 -1426.387849 0.214819 BFGS: 167 16:50:59 -1426.390977 0.225827 BFGS: 168 16:51:00 -1426.394222 0.233291 BFGS: 169 16:51:02 -1426.397560 0.236927 BFGS: 170 16:51:03 -1426.402425 0.243363 BFGS: 171 16:51:04 -1426.407004 0.254270 BFGS: 172 16:51:05 -1426.409327 0.263055 BFGS: 173 16:51:06 -1426.414714 0.271288 BFGS: 174 16:51:08 -1426.417437 0.277013 BFGS: 175 16:51:09 -1426.421486 0.277421 BFGS: 176 16:51:10 -1426.423129 0.286568 BFGS: 177 16:51:11 -1426.425689 0.284575 BFGS: 178 16:51:12 -1426.426219 0.303272 BFGS: 179 16:51:13 -1426.426216 0.287204 BFGS: 180 16:51:15 -1426.425844 0.306285 BFGS: 181 16:51:16 -1426.425119 0.297394 BFGS: 182 16:51:17 -1426.423520 0.317348 BFGS: 183 16:51:18 -1426.424058 0.313218 BFGS: 184 16:51:20 -1426.423091 0.317015 BFGS: 185 16:51:21 -1426.424127 0.308852 BFGS: 186 16:51:22 -1426.424531 0.304354 BFGS: 187 16:51:23 -1426.423147 0.297320 BFGS: 188 16:51:25 -1426.425496 0.300904 BFGS: 189 16:51:26 -1426.423499 0.300656 BFGS: 190 16:51:27 -1426.425436 0.310510 BFGS: 191 16:51:28 -1426.425230 0.315058 BFGS: 192 16:51:29 -1426.425160 0.316517 BFGS: 193 16:51:31 -1426.425349 0.309284 BFGS: 194 16:51:32 -1426.425738 0.301459 BFGS: 195 16:51:33 -1426.426306 0.289946 BFGS: 196 16:51:34 -1426.426982 0.280840 BFGS: 197 16:51:35 -1426.427487 0.275976 BFGS: 198 16:51:37 -1426.427780 0.278475 BFGS: 199 16:51:38 -1426.427947 0.283733 BFGS: 200 16:51:39 -1426.428063 0.291756 BFGS: 201 16:51:40 -1426.428148 0.296473 BFGS: 202 16:51:41 -1426.428226 0.297868 BFGS: 203 16:51:42 -1426.428313 0.295862 BFGS: 204 16:51:44 -1426.428423 0.292548 BFGS: 205 16:51:45 -1426.428544 0.288270 BFGS: 206 16:51:46 -1426.428631 0.286040 BFGS: 207 16:51:47 -1426.428652 0.286345 BFGS: 208 16:51:48 -1426.428626 0.288668 BFGS: 209 16:51:50 -1426.428580 0.291251 BFGS: 210 16:51:51 -1426.428527 0.293548 BFGS: 211 16:51:52 -1426.428476 0.294810 BFGS: 212 16:51:53 -1426.428428 0.295372 BFGS: 213 16:51:54 -1426.428383 0.295376 BFGS: 214 16:51:56 -1426.428343 0.295296 BFGS: 215 16:51:57 -1426.428313 0.295258 BFGS: 216 16:51:58 -1426.428291 0.295258 BFGS: 217 16:51:59 -1426.428279 0.295439 BFGS: 218 16:52:00 -1426.428265 0.295589 BFGS: 219 16:52:02 -1426.428259 0.295642 BFGS: 220 16:52:03 -1426.428249 0.295614 BFGS: 221 16:52:04 -1426.428247 0.295585 BFGS: 222 16:52:05 -1426.428244 0.295505 BFGS: 223 16:52:07 -1426.428243 0.295488 BFGS: 224 16:52:08 -1426.428242 0.295464 BFGS: 225 16:52:09 -1426.428242 0.295471 BFGS: 226 16:52:10 -1426.428242 0.295483 BFGS: 227 16:52:12 -1426.428242 0.295492 BFGS: 228 16:52:13 -1426.428242 0.295513 BFGS: 229 16:52:14 -1426.428245 0.295541 BFGS: 230 16:52:15 -1426.428242 0.295515 BFGS: 231 16:52:17 -1426.428242 0.295509 BFGS: 232 16:52:18 -1426.428241 0.295470 BFGS: 233 16:52:19 -1426.428241 0.295463 BFGS: 234 16:52:20 -1426.428242 0.295473 BFGS: 235 16:52:22 -1426.428242 0.295484 BFGS: 236 16:52:23 -1426.428242 0.295491 BFGS: 237 16:52:24 -1426.428242 0.295497 BFGS: 238 16:52:25 -1426.428242 0.295499 BFGS: 239 16:52:27 -1426.428242 0.295501 BFGS: 240 16:52:28 -1426.428243 0.295501 BFGS: 241 16:52:29 -1426.428243 0.295500 BFGS: 242 16:52:30 -1426.428243 0.295500 BFGS: 243 16:52:32 -1426.428243 0.295484 BFGS: 244 16:52:33 -1426.428242 0.295495 BFGS: 245 16:52:34 -1426.428243 0.295485 BFGS: 246 16:52:35 -1426.428243 0.295485 BFGS: 247 16:52:37 -1426.428244 0.295492 BFGS: 248 16:52:38 -1426.428243 0.295512 BFGS: 249 16:52:39 -1426.428243 0.295508 BFGS: 250 16:52:40 -1426.428243 0.295485 BFGS: 251 16:52:42 -1426.428243 0.295489 BFGS: 252 16:52:43 -1426.428243 0.295518 BFGS: 253 16:52:44 -1426.428243 0.295494 BFGS: 254 16:52:45 -1426.428243 0.295496 BFGS: 255 16:52:47 -1426.428242 0.295520 BFGS: 256 16:52:48 -1426.428243 0.295497 BFGS: 257 16:52:49 -1426.428243 0.295499 BFGS: 258 16:52:50 -1426.428242 0.295519 BFGS: 259 16:52:51 -1426.428243 0.295499 BFGS: 260 16:52:52 -1426.428243 0.295500 BFGS: 261 16:52:53 -1426.428243 0.295503 BFGS: 262 16:52:55 -1426.428243 0.295503 BFGS: 263 16:52:56 -1426.428242 0.295520 BFGS: 264 16:52:57 -1426.428244 0.295510 BFGS: 265 16:52:58 -1426.428242 0.295520 BFGS: 266 16:52:59 -1426.428243 0.295503 BFGS: 267 16:53:00 -1426.428243 0.295503 BFGS: 268 16:53:01 -1426.428242 0.295519 BFGS: 269 16:53:05 -1426.428240 0.295485 BFGS: 270 16:53:08 -1426.428242 0.295518 BFGS: 271 16:53:12 -1426.428243 0.295501 BFGS: 272 16:53:16 -1426.428243 0.295501 BFGS: 273 16:53:20 -1426.428243 0.295518 BFGS: 274 16:53:24 -1426.428243 0.295484 BFGS: 275 16:53:27 -1426.428243 0.295510 BFGS: 276 16:53:31 -1426.428242 0.295507 BFGS: 277 16:53:34 -1426.428240 0.295458 BFGS: 278 16:53:38 -1426.428243 0.295466 BFGS: 279 16:53:42 -1426.428243 0.295462 BFGS: 280 16:53:46 -1426.428243 0.295476 BFGS: 281 16:53:49 -1426.428311 0.294539 BFGS: 282 16:53:52 -1426.428245 0.295447 BFGS: 283 16:53:55 -1426.428244 0.295465 BFGS: 284 16:53:58 -1426.428242 0.295495 BFGS: 285 16:54:00 -1426.428242 0.295516 BFGS: 286 16:54:03 -1426.428246 0.295843 BFGS: 287 16:54:04 -1426.428255 0.296173 BFGS: 288 16:54:07 -1426.428276 0.296716 BFGS: 289 16:54:09 -1426.428310 0.297426 BFGS: 290 16:54:11 -1426.428367 0.298277 BFGS: 291 16:54:13 -1426.428406 0.298620 BFGS: 292 16:54:15 -1426.428420 0.298462 BFGS: 293 16:54:16 -1426.428412 0.297905 BFGS: 294 16:54:17 -1426.428381 0.297004 BFGS: 295 16:54:18 -1426.428326 0.295739 BFGS: 296 16:54:20 -1426.428284 0.294937 BFGS: 297 16:54:21 -1426.428275 0.294846 BFGS: 298 16:54:22 -1426.428266 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Maximum force component: 7.3700996423394914e-09 eV/Angstrom Maximum stress component: 2.1781787992490977e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[4.59564714e-01 2.91772203e-01 4.02801190e-01] [7.08227797e-01 1.67792511e-01 4.02801190e-01] [8.32207489e-01 5.40435286e-01 4.02801190e-01] [1.26231381e-01 6.25105536e-01 7.36134523e-01] [3.74894464e-01 5.01125845e-01 7.36134523e-01] [4.98874155e-01 8.73768619e-01 7.36134523e-01] [7.92898047e-01 9.58438869e-01 6.94678565e-02] [4.15611306e-02 8.34459178e-01 6.94678565e-02] [1.65540822e-01 2.07101953e-01 6.94678565e-02] [5.40435286e-01 7.08227797e-01 5.97198810e-01] [2.91772203e-01 8.32207489e-01 5.97198810e-01] [1.67792511e-01 4.59564714e-01 5.97198810e-01] [2.07101953e-01 4.15611306e-02 9.30532144e-01] [9.58438869e-01 1.65540822e-01 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7.01266027e-01] [6.01857367e-01 9.85928642e-01 7.01266027e-01] [6.80738024e-01 9.49262058e-01 3.45993608e-02] [5.07379420e-02 7.31475966e-01 3.45993608e-02] [2.68524034e-01 3.19261976e-01 3.45993608e-02] [6.52595309e-01 7.17404609e-01 6.32067306e-01] [2.82595391e-01 9.35190700e-01 6.32067306e-01] [6.48092998e-02 3.47404691e-01 6.32067306e-01] [3.19261976e-01 5.07379420e-02 9.65400639e-01] [9.49262058e-01 2.68524034e-01 9.65400639e-01] [7.31475966e-01 6.80738024e-01 9.65400639e-01] [9.85928642e-01 3.84071275e-01 2.98733973e-01] [6.15928725e-01 6.01857367e-01 2.98733973e-01] [3.98142633e-01 1.40713577e-02 2.98733973e-01]] cellpar = Cell([[13.505426621056191, 0.024516123577709912, -8.841079399819236e-17], [-6.773944896348724, 11.683784480992626, -2.5814720162488102e-16], [2.4792339097762664e-15, 3.551075688064663e-16, 20.160845410592785]]) forces = [[-9.26485089e-10 8.35734909e-10 4.19699350e-10] [-2.60525118e-10 -1.22022708e-09 4.19699350e-10] [ 1.18701021e-09 3.84492169e-10 4.19699350e-10] [-9.26485089e-10 8.35734909e-10 4.19699350e-10] [-2.60525118e-10 -1.22022708e-09 4.19699350e-10] [ 1.18701021e-09 3.84492169e-10 4.19699350e-10] [-9.26485089e-10 8.35734909e-10 4.19699350e-10] [-2.60525118e-10 -1.22022708e-09 4.19699350e-10] [ 1.18701021e-09 3.84492169e-10 4.19699350e-10] [ 9.26485089e-10 -8.35734909e-10 -4.19699350e-10] [ 2.60525118e-10 1.22022708e-09 -4.19699350e-10] [-1.18701021e-09 -3.84492169e-10 -4.19699350e-10] [ 9.26485089e-10 -8.35734909e-10 -4.19699350e-10] [ 2.60525118e-10 1.22022708e-09 -4.19699350e-10] [-1.18701021e-09 -3.84492169e-10 -4.19699350e-10] [ 9.26485089e-10 -8.35734909e-10 -4.19699350e-10] [ 2.60525118e-10 1.22022708e-09 -4.19699350e-10] [-1.18701021e-09 -3.84492169e-10 -4.19699350e-10] [-3.42689013e-10 -1.04657270e-10 2.36864523e-09] [ 2.61980361e-10 -2.44448756e-10 2.36864523e-09] [ 8.07086516e-11 3.49106026e-10 2.36864523e-09] [-3.42689013e-10 -1.04657270e-10 2.36864523e-09] [ 2.61980361e-10 -2.44448756e-10 2.36864523e-09] [ 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9.31278053e-10 3.96466009e-09] [-1.32733364e-09 4.36453192e-10 3.96466009e-09] [ 2.85687266e-10 -1.36773125e-09 3.96466009e-09] [ 1.04164637e-09 9.31278053e-10 3.96466009e-09] [-1.32733364e-09 4.36453192e-10 3.96466009e-09] [ 2.85687266e-10 -1.36773125e-09 3.96466009e-09] [ 1.04164637e-09 9.31278053e-10 3.96466009e-09] [-1.32733364e-09 4.36453192e-10 3.96466009e-09] [ 2.85687266e-10 -1.36773125e-09 3.96466009e-09] [ 8.64214037e-10 -3.03494735e-09 1.48986309e-09] [ 2.19623449e-09 2.26590499e-09 1.48986309e-09] [-3.06044852e-09 7.69042366e-10 1.48986309e-09] [ 8.64214037e-10 -3.03494735e-09 1.48986309e-09] [ 2.19623449e-09 2.26590499e-09 1.48986309e-09] [-3.06044852e-09 7.69042366e-10 1.48986309e-09] [ 8.64214037e-10 -3.03494735e-09 1.48986309e-09] [ 2.19623449e-09 2.26590499e-09 1.48986309e-09] [-3.06044852e-09 7.69042366e-10 1.48986309e-09] [-8.64214037e-10 3.03494735e-09 -1.48986309e-09] [-2.19623449e-09 -2.26590499e-09 -1.48986309e-09] [ 3.06044852e-09 -7.69042366e-10 -1.48986309e-09] [-8.64214037e-10 3.03494735e-09 -1.48986309e-09] [-2.19623449e-09 -2.26590499e-09 -1.48986309e-09] [ 3.06044852e-09 -7.69042366e-10 -1.48986309e-09] [-8.64214037e-10 3.03494735e-09 -1.48986309e-09] [-2.19623449e-09 -2.26590499e-09 -1.48986309e-09] [ 3.06044852e-09 -7.69042366e-10 -1.48986309e-09] [ 1.27645940e-09 2.68165189e-09 -2.81836202e-10] [-2.96060836e-09 -2.35379682e-10 -2.81836202e-10] [ 1.68414896e-09 -2.44627221e-09 -2.81836202e-10] [ 1.27645940e-09 2.68165189e-09 -2.81836202e-10] [-2.96060836e-09 -2.35379682e-10 -2.81836202e-10] [ 1.68414896e-09 -2.44627221e-09 -2.81836202e-10] [ 1.27645940e-09 2.68165189e-09 -2.81836202e-10] [-2.96060836e-09 -2.35379682e-10 -2.81836202e-10] [ 1.68414896e-09 -2.44627221e-09 -2.81836202e-10] [-1.27645940e-09 -2.68165189e-09 2.81836202e-10] [ 2.96060836e-09 2.35379682e-10 2.81836202e-10] [-1.68414896e-09 2.44627221e-09 2.81836202e-10] [-1.27645940e-09 -2.68165189e-09 2.81836202e-10] [ 2.96060836e-09 2.35379682e-10 2.81836202e-10] [-1.68414896e-09 2.44627221e-09 2.81836202e-10] [-1.27645940e-09 -2.68165189e-09 2.81836202e-10] [ 2.96060836e-09 2.35379682e-10 2.81836202e-10] [-1.68414896e-09 2.44627221e-09 2.81836202e-10] [ 1.09590360e-09 -2.10892605e-09 -1.84420564e-09] [ 1.27843173e-09 2.00354338e-09 -1.84420564e-09] [-2.37433533e-09 1.05382663e-10 -1.84420564e-09] [ 1.09590360e-09 -2.10892605e-09 -1.84420564e-09] [ 1.27843173e-09 2.00354338e-09 -1.84420564e-09] [-2.37433533e-09 1.05382663e-10 -1.84420564e-09] [ 1.09590360e-09 -2.10892605e-09 -1.84420564e-09] [ 1.27843173e-09 2.00354338e-09 -1.84420564e-09] [-2.37433533e-09 1.05382663e-10 -1.84420564e-09] [-1.09590360e-09 2.10892605e-09 1.84420564e-09] [-1.27843173e-09 -2.00354338e-09 1.84420564e-09] [ 2.37433533e-09 -1.05382663e-10 1.84420564e-09] [-1.09590360e-09 2.10892605e-09 1.84420564e-09] [-1.27843173e-09 -2.00354338e-09 1.84420564e-09] [ 2.37433533e-09 -1.05382663e-10 1.84420564e-09] [-1.09590360e-09 2.10892605e-09 1.84420564e-09] [-1.27843173e-09 -2.00354338e-09 1.84420564e-09] [ 2.37433533e-09 -1.05382663e-10 1.84420564e-09] [-1.48479196e-09 1.81032856e-09 -3.40999643e-10] [-8.25394537e-10 -2.19103184e-09 -3.40999643e-10] [ 2.31018650e-09 3.80703282e-10 -3.40999643e-10] [-1.48479196e-09 1.81032856e-09 -3.40999643e-10] [-8.25394537e-10 -2.19103184e-09 -3.40999643e-10] [ 2.31018650e-09 3.80703282e-10 -3.40999643e-10] [-1.48479196e-09 1.81032856e-09 -3.40999643e-10] [-8.25394537e-10 -2.19103184e-09 -3.40999643e-10] [ 2.31018650e-09 3.80703282e-10 -3.40999643e-10] [ 1.48479196e-09 -1.81032856e-09 3.40999643e-10] [ 8.25394537e-10 2.19103184e-09 3.40999643e-10] [-2.31018650e-09 -3.80703282e-10 3.40999643e-10] [ 1.48479196e-09 -1.81032856e-09 3.40999643e-10] [ 8.25394537e-10 2.19103184e-09 3.40999643e-10] [-2.31018650e-09 -3.80703282e-10 3.40999643e-10] [ 1.48479196e-09 -1.81032856e-09 3.40999643e-10] [ 8.25394537e-10 2.19103184e-09 3.40999643e-10] [-2.31018650e-09 -3.80703282e-10 3.40999643e-10] [-2.96973247e-09 -1.62363367e-09 2.58639258e-09] [ 2.89097423e-09 -1.76004692e-09 2.58639258e-09] [ 7.87582313e-11 3.38368059e-09 2.58639258e-09] [-2.96973247e-09 -1.62363367e-09 2.58639258e-09] [ 2.89097423e-09 -1.76004692e-09 2.58639258e-09] [ 7.87582313e-11 3.38368059e-09 2.58639258e-09] [-2.96973247e-09 -1.62363367e-09 2.58639258e-09] [ 2.89097423e-09 -1.76004692e-09 2.58639258e-09] [ 7.87582313e-11 3.38368059e-09 2.58639258e-09] [ 2.96973247e-09 1.62363367e-09 -2.58639258e-09] [-2.89097423e-09 1.76004692e-09 -2.58639258e-09] [-7.87582313e-11 -3.38368059e-09 -2.58639258e-09] [ 2.96973247e-09 1.62363367e-09 -2.58639258e-09] [-2.89097423e-09 1.76004692e-09 -2.58639258e-09] [-7.87582313e-11 -3.38368059e-09 -2.58639258e-09] [ 2.96973247e-09 1.62363367e-09 -2.58639258e-09] [-2.89097423e-09 1.76004692e-09 -2.58639258e-09] [-7.87582313e-11 -3.38368059e-09 -2.58639258e-09] [ 4.87888679e-09 1.31158390e-09 3.10685052e-10] [-3.57530837e-09 3.56944795e-09 3.10685052e-10] [-1.30357842e-09 -4.88103185e-09 3.10685052e-10] [ 4.87888679e-09 1.31158390e-09 3.10685052e-10] [-3.57530837e-09 3.56944795e-09 3.10685052e-10] [-1.30357842e-09 -4.88103185e-09 3.10685052e-10] [ 4.87888679e-09 1.31158390e-09 3.10685052e-10] [-3.57530837e-09 3.56944795e-09 3.10685052e-10] [-1.30357842e-09 -4.88103185e-09 3.10685052e-10] [-4.87888679e-09 -1.31158390e-09 -3.10685052e-10] [ 3.57530837e-09 -3.56944795e-09 -3.10685052e-10] [ 1.30357842e-09 4.88103185e-09 -3.10685052e-10] [-4.87888679e-09 -1.31158390e-09 -3.10685052e-10] [ 3.57530837e-09 -3.56944795e-09 -3.10685052e-10] [ 1.30357842e-09 4.88103185e-09 -3.10685052e-10] [-4.87888679e-09 -1.31158390e-09 -3.10685052e-10] [ 3.57530837e-09 -3.56944795e-09 -3.10685052e-10] [ 1.30357842e-09 4.88103185e-09 -3.10685052e-10] [-1.69132196e-09 7.37009964e-09 -6.08036623e-09] [-5.53703254e-09 -5.14977761e-09 -6.08036623e-09] [ 7.22835450e-09 -2.22032204e-09 -6.08036623e-09] [-1.69132196e-09 7.37009964e-09 -6.08036623e-09] [-5.53703254e-09 -5.14977761e-09 -6.08036623e-09] [ 7.22835450e-09 -2.22032204e-09 -6.08036623e-09] [-1.69132196e-09 7.37009964e-09 -6.08036623e-09] [-5.53703254e-09 -5.14977761e-09 -6.08036623e-09] [ 7.22835450e-09 -2.22032204e-09 -6.08036623e-09] [ 1.69132196e-09 -7.37009964e-09 6.08036623e-09] [ 5.53703254e-09 5.14977761e-09 6.08036623e-09] [-7.22835450e-09 2.22032204e-09 6.08036623e-09] [ 1.69132196e-09 -7.37009964e-09 6.08036623e-09] [ 5.53703254e-09 5.14977761e-09 6.08036623e-09] [-7.22835450e-09 2.22032204e-09 6.08036623e-09] [ 1.69132196e-09 -7.37009964e-09 6.08036623e-09] [ 5.53703254e-09 5.14977761e-09 6.08036623e-09] [-7.22835450e-09 2.22032204e-09 6.08036623e-09] [ 4.71381947e-09 -2.19646676e-09 -7.02298350e-09] [-4.54713722e-10 5.18052079e-09 -7.02298350e-09] [-4.25910575e-09 -2.98405403e-09 -7.02298350e-09] [ 4.71381947e-09 -2.19646676e-09 -7.02298350e-09] [-4.54713722e-10 5.18052079e-09 -7.02298350e-09] [-4.25910575e-09 -2.98405403e-09 -7.02298350e-09] [ 4.71381947e-09 -2.19646676e-09 -7.02298350e-09] [-4.54713722e-10 5.18052079e-09 -7.02298350e-09] [-4.25910575e-09 -2.98405403e-09 -7.02298350e-09] [-4.71381947e-09 2.19646676e-09 7.02298350e-09] [ 4.54713722e-10 -5.18052079e-09 7.02298350e-09] [ 4.25910575e-09 2.98405403e-09 7.02298350e-09] [-4.71381947e-09 2.19646676e-09 7.02298350e-09] [ 4.54713722e-10 -5.18052079e-09 7.02298350e-09] [ 4.25910575e-09 2.98405403e-09 7.02298350e-09] [-4.71381947e-09 2.19646676e-09 7.02298350e-09] [ 4.54713722e-10 -5.18052079e-09 7.02298350e-09] [ 4.25910575e-09 2.98405403e-09 7.02298350e-09]] stress = [-1.27178250e-11 -1.27178250e-11 2.17817880e-11 -3.28830928e-26 -9.91913792e-27 -1.46517853e-26] energy per atom = -6.50809312135258 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0