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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 19:24:36 -1386.374375 35.4755 BFGS: 1 19:24:36 -1384.758132 22.0380 BFGS: 2 19:24:36 -1377.751777 12.2409 BFGS: 3 19:24:37 -1384.583831 5.1298 BFGS: 4 19:24:37 -1390.463417 4.4108 BFGS: 5 19:24:37 -1393.363248 25.8911 BFGS: 6 19:24:37 -1378.760932 38.9278 BFGS: 7 19:24:37 -1396.232548 5.9691 BFGS: 8 19:24:37 -1401.259514 17.0682 BFGS: 9 19:24:37 -1406.531411 9.1921 BFGS: 10 19:24:38 -1400.855744 7.9370 BFGS: 11 19:24:38 -1407.685331 12.0233 BFGS: 12 19:24:38 -1393.225226 13.3575 BFGS: 13 19:24:38 -1407.550451 7.0664 BFGS: 14 19:24:38 -1402.248846 8.0328 BFGS: 15 19:24:38 -1408.684320 9.3723 BFGS: 16 19:24:39 -1402.227430 19.1292 BFGS: 17 19:24:39 -1407.434009 2.9710 BFGS: 18 19:24:39 -1409.298549 1.4655 BFGS: 19 19:24:39 -1408.797081 11.6735 BFGS: 20 19:24:39 -1409.697768 1.6623 BFGS: 21 19:24:39 -1409.969329 1.1119 BFGS: 22 19:24:39 -1410.214659 0.6067 BFGS: 23 19:24:40 -1410.356617 1.0105 BFGS: 24 19:24:40 -1410.521705 2.5060 BFGS: 25 19:24:40 -1410.625537 0.7891 BFGS: 26 19:24:40 -1410.714251 0.5342 BFGS: 27 19:24:40 -1410.851737 0.4977 BFGS: 28 19:24:40 -1410.908186 0.3532 BFGS: 29 19:24:40 -1411.015271 0.7861 BFGS: 30 19:24:41 -1411.071298 0.8684 BFGS: 31 19:24:41 -1411.117690 0.6619 BFGS: 32 19:24:41 -1411.159137 0.3091 BFGS: 33 19:24:41 -1411.232389 0.5133 BFGS: 34 19:24:41 -1410.929015 5.1443 BFGS: 35 19:24:41 -1411.258252 0.7184 BFGS: 36 19:24:41 -1411.274535 0.7666 BFGS: 37 19:24:42 -1411.327435 1.0680 BFGS: 38 19:24:42 -1411.352824 1.2071 BFGS: 39 19:24:42 -1411.389323 1.1893 BFGS: 40 19:24:42 -1411.437363 1.0780 BFGS: 41 19:24:42 -1411.479494 0.9837 BFGS: 42 19:24:42 -1411.515927 0.9035 BFGS: 43 19:24:43 -1411.548077 0.8310 BFGS: 44 19:24:43 -1411.577039 0.7602 BFGS: 45 19:24:43 -1411.603671 0.6889 BFGS: 46 19:24:43 -1411.628663 0.6163 BFGS: 47 19:24:43 -1411.652559 0.5431 BFGS: 48 19:24:43 -1411.675753 0.4705 BFGS: 49 19:24:44 -1411.698506 0.4001 BFGS: 50 19:24:44 -1411.720966 0.3333 BFGS: 51 19:24:44 -1411.743197 0.2716 BFGS: 52 19:24:44 -1411.762808 0.2840 BFGS: 53 19:24:44 -1411.784901 0.3085 BFGS: 54 19:24:44 -1411.808349 0.3220 BFGS: 55 19:24:45 -1411.829324 0.3262 BFGS: 56 19:24:45 -1411.849910 0.3286 BFGS: 57 19:24:45 -1411.869963 0.3262 BFGS: 58 19:24:45 -1411.889454 0.3217 BFGS: 59 19:24:45 -1411.908509 0.3231 BFGS: 60 19:24:45 -1411.927518 0.3709 BFGS: 61 19:24:46 -1411.946474 0.4150 BFGS: 62 19:24:46 -1411.966055 0.4545 BFGS: 63 19:24:46 -1411.986682 0.4874 BFGS: 64 19:24:46 -1412.008652 0.5128 BFGS: 65 19:24:46 -1412.031997 0.5305 BFGS: 66 19:24:46 -1412.056423 0.5404 BFGS: 67 19:24:47 -1412.083508 0.5435 BFGS: 68 19:24:47 -1412.107353 0.5547 BFGS: 69 19:24:47 -1412.131006 0.5467 BFGS: 70 19:24:47 -1412.153677 0.5399 BFGS: 71 19:24:47 -1412.175281 0.5339 BFGS: 72 19:24:47 -1412.195739 0.5309 BFGS: 73 19:24:48 -1412.213078 0.5312 BFGS: 74 19:24:48 -1412.231304 0.5259 BFGS: 75 19:24:48 -1412.248860 0.5336 BFGS: 76 19:24:48 -1412.266075 0.5430 BFGS: 77 19:24:48 -1412.282937 0.5537 BFGS: 78 19:24:48 -1412.299532 0.5654 BFGS: 79 19:24:49 -1412.315887 0.5775 BFGS: 80 19:24:49 -1412.332029 0.5898 BFGS: 81 19:24:49 -1412.347966 0.6019 BFGS: 82 19:24:49 -1412.363696 0.6137 BFGS: 83 19:24:49 -1412.379209 0.6250 BFGS: 84 19:24:49 -1412.396314 0.6355 BFGS: 85 19:24:49 -1412.411262 0.6552 BFGS: 86 19:24:50 -1412.425970 0.6631 BFGS: 87 19:24:50 -1412.440272 0.6707 BFGS: 88 19:24:50 -1412.454248 0.6774 BFGS: 89 19:24:50 -1412.467849 0.6832 BFGS: 90 19:24:50 -1412.481078 0.6882 BFGS: 91 19:24:50 -1412.493911 0.6922 BFGS: 92 19:24:51 -1412.506335 0.6952 BFGS: 93 19:24:51 -1412.518331 0.6970 BFGS: 94 19:24:51 -1412.529885 0.6977 BFGS: 95 19:24:51 -1412.540982 0.6972 BFGS: 96 19:24:51 -1412.551612 0.6953 BFGS: 97 19:24:51 -1412.561767 0.6919 BFGS: 98 19:24:51 -1412.571445 0.6871 BFGS: 99 19:24:52 -1412.580651 0.6805 BFGS: 100 19:24:52 -1412.589399 0.6720 BFGS: 101 19:24:52 -1412.597721 0.6613 BFGS: 102 19:24:52 -1412.605667 0.6481 BFGS: 103 19:24:52 -1412.613327 0.6317 BFGS: 104 19:24:52 -1412.620850 0.6113 BFGS: 105 19:24:53 -1412.628502 0.5852 BFGS: 106 19:24:53 -1412.636809 0.5499 BFGS: 107 19:24:53 -1412.647078 0.4950 BFGS: 108 19:24:53 -1412.656907 0.4438 BFGS: 109 19:24:53 -1412.669459 0.3822 BFGS: 110 19:24:53 -1412.678317 0.3404 BFGS: 111 19:24:54 -1412.683710 0.3180 BFGS: 112 19:24:54 -1412.688811 0.2913 BFGS: 113 19:24:54 -1412.693858 0.2537 BFGS: 114 19:24:54 -1412.697358 0.2212 BFGS: 115 19:24:54 -1412.700286 0.1890 BFGS: 116 19:24:54 -1412.702718 0.1557 BFGS: 117 19:24:54 -1412.704635 0.1202 BFGS: 118 19:24:55 -1412.706078 0.0810 BFGS: 119 19:24:55 -1412.707012 0.0597 BFGS: 120 19:24:55 -1412.708595 0.0457 BFGS: 121 19:24:55 -1412.710381 0.0481 BFGS: 122 19:24:55 -1412.711589 0.0478 BFGS: 123 19:24:55 -1412.712309 0.0465 BFGS: 124 19:24:56 -1412.713070 0.0452 BFGS: 125 19:24:56 -1412.714138 0.0446 BFGS: 126 19:24:56 -1412.715321 0.0456 BFGS: 127 19:24:56 -1412.716254 0.0477 BFGS: 128 19:24:56 -1412.716955 0.0495 BFGS: 129 19:24:56 -1412.717788 0.0512 BFGS: 130 19:24:57 -1412.719011 0.0529 BFGS: 131 19:24:57 -1412.720421 0.0538 BFGS: 132 19:24:57 -1412.721474 0.0537 BFGS: 133 19:24:57 -1412.721981 0.0661 BFGS: 134 19:24:57 -1412.722226 0.0732 BFGS: 135 19:24:57 -1412.722437 0.0927 BFGS: 136 19:24:57 -1412.722760 0.0961 BFGS: 137 19:24:58 -1412.723274 0.0880 BFGS: 138 19:24:58 -1412.723909 0.0606 BFGS: 139 19:24:58 -1412.724593 0.0442 BFGS: 140 19:24:58 -1412.725271 0.0422 BFGS: 141 19:24:58 -1412.725740 0.0402 BFGS: 142 19:24:58 -1412.725919 0.0391 BFGS: 143 19:24:59 -1412.725890 0.0501 BFGS: 144 19:24:59 -1412.725806 0.0754 BFGS: 145 19:24:59 -1412.725869 0.1039 BFGS: 146 19:24:59 -1412.726310 0.1179 BFGS: 147 19:24:59 -1412.727316 0.1080 BFGS: 148 19:24:59 -1412.728849 0.0743 BFGS: 149 19:24:59 -1412.730465 0.0453 BFGS: 150 19:25:00 -1412.731741 0.0446 BFGS: 151 19:25:00 -1412.732713 0.0501 BFGS: 152 19:25:00 -1412.733548 0.0517 BFGS: 153 19:25:00 -1412.734207 0.0552 BFGS: 154 19:25:00 -1412.734620 0.0649 BFGS: 155 19:25:00 -1412.734906 0.0661 BFGS: 156 19:25:01 -1412.735209 0.0577 BFGS: 157 19:25:01 -1412.735585 0.0471 BFGS: 158 19:25:01 -1412.736000 0.0408 BFGS: 159 19:25:01 -1412.736376 0.0514 BFGS: 160 19:25:01 -1412.736678 0.0504 BFGS: 161 19:25:01 -1412.736923 0.0417 BFGS: 162 19:25:01 -1412.737117 0.0477 BFGS: 163 19:25:02 -1412.737252 0.0527 BFGS: 164 19:25:02 -1412.737332 0.0543 BFGS: 165 19:25:02 -1412.737362 0.0540 BFGS: 166 19:25:02 -1412.737345 0.0523 BFGS: 167 19:25:02 -1412.737283 0.0563 BFGS: 168 19:25:02 -1412.737189 0.0555 BFGS: 169 19:25:03 -1412.737104 0.0476 BFGS: 170 19:25:03 -1412.737104 0.0415 BFGS: 171 19:25:03 -1412.737255 0.0446 BFGS: 172 19:25:03 -1412.737540 0.0492 BFGS: 173 19:25:03 -1412.737888 0.0518 BFGS: 174 19:25:03 -1412.738199 0.0507 BFGS: 175 19:25:03 -1412.738353 0.0473 BFGS: 176 19:25:04 -1412.738308 0.0444 BFGS: 177 19:25:04 -1412.738173 0.0438 BFGS: 178 19:25:04 -1412.738043 0.0448 BFGS: 179 19:25:04 -1412.737946 0.0468 BFGS: 180 19:25:04 -1412.737887 0.0486 BFGS: 181 19:25:04 -1412.737857 0.0501 BFGS: 182 19:25:05 -1412.737844 0.0508 BFGS: 183 19:25:05 -1412.737840 0.0509 BFGS: 184 19:25:05 -1412.737840 0.0505 BFGS: 185 19:25:05 -1412.737842 0.0500 BFGS: 186 19:25:05 -1412.737843 0.0496 BFGS: 187 19:25:05 -1412.737844 0.0495 BFGS: 188 19:25:05 -1412.737845 0.0494 BFGS: 189 19:25:06 -1412.737845 0.0495 BFGS: 190 19:25:06 -1412.737846 0.0496 BFGS: 191 19:25:06 -1412.737846 0.0497 BFGS: 192 19:25:06 -1412.737846 0.0498 BFGS: 193 19:25:06 -1412.737846 0.0498 BFGS: 194 19:25:06 -1412.737845 0.0498 BFGS: 195 19:25:07 -1412.737844 0.0497 BFGS: 196 19:25:07 -1412.737843 0.0497 BFGS: 197 19:25:07 -1412.737842 0.0497 BFGS: 198 19:25:07 -1412.737842 0.0497 BFGS: 199 19:25:07 -1412.737842 0.0497 BFGS: 200 19:25:07 -1412.737842 0.0498 BFGS: 201 19:25:07 -1412.737842 0.0498 BFGS: 202 19:25:08 -1412.737842 0.0498 BFGS: 203 19:25:08 -1412.737841 0.0506 BFGS: 204 19:25:08 -1412.737841 0.0502 BFGS: 205 19:25:08 -1412.737842 0.0500 BFGS: 206 19:25:08 -1412.737842 0.0496 BFGS: 207 19:25:08 -1412.737843 0.0492 BFGS: 208 19:25:09 -1412.737845 0.0484 BFGS: 209 19:25:09 -1412.737851 0.0478 BFGS: 210 19:25:09 -1412.737868 0.0476 BFGS: 211 19:25:09 -1412.737908 0.0486 BFGS: 212 19:25:09 -1412.738011 0.0519 BFGS: 213 19:25:09 -1412.738238 0.0586 BFGS: 214 19:25:10 -1412.738747 0.0704 BFGS: 215 19:25:10 -1412.739815 0.0883 BFGS: 216 19:25:10 -1412.741078 0.1010 BFGS: 217 19:25:10 -1412.742533 0.1096 BFGS: 218 19:25:10 -1412.744127 0.1153 BFGS: 219 19:25:10 -1412.745815 0.1187 BFGS: 220 19:25:10 -1412.747568 0.1205 BFGS: 221 19:25:11 -1412.749360 0.1208 BFGS: 222 19:25:11 -1412.751173 0.1201 BFGS: 223 19:25:11 -1412.752989 0.1184 BFGS: 224 19:25:11 -1412.754795 0.1160 BFGS: 225 19:25:11 -1412.756577 0.1129 BFGS: 226 19:25:11 -1412.758323 0.1093 BFGS: 227 19:25:12 -1412.760025 0.1053 BFGS: 228 19:25:12 -1412.761673 0.1009 BFGS: 229 19:25:12 -1412.762025 0.0962 BFGS: 230 19:25:12 -1412.764831 0.0905 BFGS: 231 19:25:12 -1412.766289 0.0850 BFGS: 232 19:25:12 -1412.766419 0.0794 BFGS: 233 19:25:13 -1412.767727 0.0734 BFGS: 234 19:25:13 -1412.768938 0.0671 BFGS: 235 19:25:13 -1412.770051 0.0608 BFGS: 236 19:25:13 -1412.770050 0.0542 BFGS: 237 19:25:13 -1412.770963 0.0475 BFGS: 238 19:25:13 -1412.771771 0.0409 BFGS: 239 19:25:14 -1412.772475 0.0341 BFGS: 240 19:25:14 -1412.773075 0.0273 BFGS: 241 19:25:14 -1412.773573 0.0206 BFGS: 242 19:25:14 -1412.773969 0.0141 BFGS: 243 19:25:14 -1412.774267 0.0079 BFGS: 244 19:25:14 -1412.774469 0.0068 BFGS: 245 19:25:15 -1412.774554 0.0071 BFGS: 246 19:25:15 -1412.774578 0.0065 BFGS: 247 19:25:15 -1412.774584 0.0043 BFGS: 248 19:25:15 -1412.774547 0.0025 BFGS: 249 19:25:15 -1412.774518 0.0010 BFGS: 250 19:25:15 -1412.774514 0.0004 BFGS: 251 19:25:15 -1412.774515 0.0002 BFGS: 252 19:25:16 -1412.774516 0.0001 BFGS: 253 19:25:16 -1412.774516 0.0001 BFGS: 254 19:25:16 -1412.774516 0.0001 BFGS: 255 19:25:16 -1412.774516 0.0000 BFGS: 256 19:25:16 -1412.774516 0.0000 BFGS: 257 19:25:16 -1412.774516 0.0000 BFGS: 258 19:25:17 -1412.774516 0.0000 BFGS: 259 19:25:17 -1412.774516 0.0000 BFGS: 260 19:25:17 -1412.774516 0.0000 BFGS: 261 19:25:17 -1412.774516 0.0000 BFGS: 262 19:25:17 -1412.774516 0.0000 BFGS: 263 19:25:17 -1412.774516 0.0000 BFGS: 264 19:25:18 -1412.774516 0.0000 BFGS: 265 19:25:18 -1412.774516 0.0000 BFGS: 266 19:25:18 -1412.774516 0.0000 BFGS: 267 19:25:18 -1412.774516 0.0000 BFGS: 268 19:25:18 -1412.774516 0.0000 BFGS: 269 19:25:18 -1412.774516 0.0000 BFGS: 270 19:25:19 -1412.774516 0.0000 BFGS: 271 19:25:19 -1412.774516 0.0000 BFGS: 272 19:25:19 -1412.774516 0.0000 BFGS: 273 19:25:19 -1412.774516 0.0000 BFGS: 274 19:25:19 -1412.774516 0.0000 BFGS: 275 19:25:19 -1412.774516 0.0000 BFGS: 276 19:25:20 -1412.774516 0.0000 BFGS: 277 19:25:20 -1412.774516 0.0000 BFGS: 278 19:25:20 -1412.774516 0.0000 BFGS: 279 19:25:20 -1412.774516 0.0000 BFGS: 280 19:25:20 -1412.774516 0.0000 BFGS: 281 19:25:20 -1412.774516 0.0000 Minimization converged after 281 steps. Maximum force component: 8.3297391524778e-09 eV/Angstrom Maximum stress component: 1.8728606726180863e-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', '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 = [[0.4645135 0.28728204 0.39730956] [0.71271796 0.17723146 0.39730956] [0.82276854 0.5354865 0.39730956] [0.13118017 0.62061537 0.73064289] [0.37938463 0.5105648 0.73064289] [0.4894352 0.86881983 0.73064289] [0.79784684 0.95394871 0.06397623] [0.04605129 0.84389813 0.06397623] [0.15610187 0.20215316 0.06397623] [0.5354865 0.71271796 0.60269044] [0.28728204 0.82276854 0.60269044] [0.17723146 0.4645135 0.60269044] [0.20215316 0.04605129 0.93602377] [0.95394871 0.15610187 0.93602377] [0.84389813 0.79784684 0.93602377] [0.86881983 0.37938463 0.26935711] [0.62061537 0.4894352 0.26935711] [0.5105648 0.13118017 0.26935711] [0.26872241 0.0671472 0.48305997] [0.9328528 0.20157521 0.48305997] [0.79842479 0.73127759 0.48305997] [0.93538907 0.40048053 0.8163933 ] [0.59951947 0.53490854 0.8163933 ] [0.46509146 0.06461093 0.8163933 ] [0.60205574 0.73381387 0.14972664] [0.26618613 0.86824187 0.14972664] [0.13175813 0.39794426 0.14972664] [0.73127759 0.9328528 0.51694003] [0.0671472 0.79842479 0.51694003] [0.20157521 0.26872241 0.51694003] [0.39794426 0.26618613 0.85027336] [0.73381387 0.13175813 0.85027336] [0.86824187 0.60205574 0.85027336] [0.06461093 0.59951947 0.1836067 ] [0.40048053 0.46509146 0.1836067 ] [0.53490854 0.93538907 0.1836067 ] [0.87426532 0.96179375 0.86188203] [0.03820625 0.91247157 0.86188203] [0.08752843 0.12573468 0.86188203] [0.54093199 0.29512708 0.19521537] [0.70487292 0.24580491 0.19521537] [0.75419509 0.45906801 0.19521537] [0.20759866 0.62846042 0.5285487 ] [0.37153958 0.57913824 0.5285487 ] [0.42086176 0.79240134 0.5285487 ] [0.12573468 0.03820625 0.13811797] [0.96179375 0.08752843 0.13811797] [0.91247157 0.87426532 0.13811797] [0.79240134 0.37153958 0.4714513 ] [0.62846042 0.42086176 0.4714513 ] [0.57913824 0.20759866 0.4714513 ] [0.45906801 0.70487292 0.80478463] [0.29512708 0.75419509 0.80478463] [0.24580491 0.54093199 0.80478463] [0.37360846 0.03511697 0.37516074] [0.96488303 0.3384915 0.37516074] [0.6615085 0.62639154 0.37516074] [0.04027513 0.3684503 0.70849407] [0.6315497 0.67182483 0.70849407] [0.32817517 0.95972487 0.70849407] [0.70694179 0.70178363 0.0418274 ] [0.29821637 0.00515816 0.0418274 ] [0.99484184 0.29305821 0.0418274 ] [0.62639154 0.96488303 0.62483926] [0.03511697 0.6615085 0.62483926] [0.3384915 0.37360846 0.62483926] [0.29305821 0.29821637 0.9581726 ] [0.70178363 0.99484184 0.9581726 ] [0.00515816 0.70694179 0.9581726 ] [0.95972487 0.6315497 0.29150593] [0.3684503 0.32817517 0.29150593] [0.67182483 0.04027513 0.29150593] [0.24586002 0.15616392 0.59696432] [0.84383608 0.0896961 0.59696432] [0.9103039 0.75413998 0.59696432] [0.91252669 0.48949725 0.93029765] [0.51050275 0.42302943 0.93029765] [0.57697057 0.08747331 0.93029765] [0.57919335 0.82283059 0.26363099] [0.17716941 0.75636277 0.26363099] [0.24363723 0.42080665 0.26363099] [0.75413998 0.84383608 0.40303568] [0.15616392 0.9103039 0.40303568] [0.0896961 0.24586002 0.40303568] [0.42080665 0.17716941 0.73636901] [0.82283059 0.24363723 0.73636901] [0.75636277 0.57919335 0.73636901] [0.08747331 0.51050275 0.06970235] [0.48949725 0.57697057 0.06970235] [0.42302943 0.91252669 0.06970235] [0.31606525 0.35808567 0.41165271] [0.64191433 0.95797958 0.41165271] [0.04202042 0.68393475 0.41165271] [0.98273191 0.691419 0.74498604] [0.308581 0.29131291 0.74498604] [0.70868709 0.01726809 0.74498604] [0.64939858 0.02475233 0.07831937] [0.97524767 0.62464625 0.07831937] [0.37535375 0.35060142 0.07831937] [0.68393475 0.64191433 0.58834729] [0.35808567 0.04202042 0.58834729] [0.95797958 0.31606525 0.58834729] [0.35060142 0.97524767 0.92168063] [0.02475233 0.37535375 0.92168063] [0.62464625 0.64939858 0.92168063] [0.01726809 0.308581 0.25501396] [0.691419 0.70868709 0.25501396] [0.29131291 0.98273191 0.25501396] [0.44102285 0.25212286 0.53127939] [0.74787714 0.1889 0.53127939] [0.8111 0.55897715 0.53127939] [0.10768952 0.58545619 0.86461272] [0.41454381 0.52223333 0.86461272] [0.47776667 0.89231048 0.86461272] [0.77435619 0.91878952 0.19794606] [0.08121048 0.85556666 0.19794606] [0.14443334 0.22564381 0.19794606] [0.55897715 0.74787714 0.46872061] [0.25212286 0.8111 0.46872061] [0.1889 0.44102285 0.46872061] [0.22564381 0.08121048 0.80205394] [0.91878952 0.14443334 0.80205394] [0.85556666 0.77435619 0.80205394] [0.89231048 0.41454381 0.13538728] [0.58545619 0.47776667 0.13538728] [0.52223333 0.10768952 0.13538728] [0.25613885 0.14339038 0.36923975] [0.85660962 0.11274847 0.36923975] [0.88725153 0.74386115 0.36923975] [0.92280552 0.47672371 0.70257308] [0.52327629 0.44608181 0.70257308] [0.55391819 0.07719448 0.70257308] [0.58947218 0.81005704 0.03590641] [0.18994296 0.77941514 0.03590641] [0.22058486 0.41052782 0.03590641] [0.74386115 0.85660962 0.63076025] [0.14339038 0.88725153 0.63076025] [0.11274847 0.25613885 0.63076025] [0.41052782 0.18994296 0.96409359] [0.81005704 0.22058486 0.96409359] [0.77941514 0.58947218 0.96409359] [0.07719448 0.52327629 0.29742692] [0.47672371 0.55391819 0.29742692] [0.44608181 0.92280552 0.29742692] [0.52554129 0.29053613 0.4674965 ] [0.70946387 0.23500516 0.4674965 ] [0.76499484 0.47445871 0.4674965 ] [0.19220796 0.62386946 0.80082984] [0.37613054 0.56833849 0.80082984] [0.43166151 0.80779204 0.80082984] [0.85887462 0.9572028 0.13416317] [0.0427972 0.90167183 0.13416317] [0.09832817 0.14112538 0.13416317] [0.47445871 0.70946387 0.5325035 ] [0.29053613 0.76499484 0.5325035 ] [0.23500516 0.52554129 0.5325035 ] [0.14112538 0.0427972 0.86583683] [0.9572028 0.09832817 0.86583683] [0.90167183 0.85887462 0.86583683] [0.80779204 0.37613054 0.19917016] [0.62386946 0.43166151 0.19917016] [0.56833849 0.19220796 0.19917016] [0.2644052 0.03954302 0.40491057] [0.96045698 0.22486218 0.40491057] [0.77513782 0.7355948 0.40491057] [0.93107187 0.37287636 0.73824391] [0.62712364 0.55819551 0.73824391] [0.44180449 0.06892813 0.73824391] [0.59773853 0.70620969 0.07157724] [0.29379031 0.89152884 0.07157724] [0.10847116 0.40226147 0.07157724] [0.7355948 0.96045698 0.59508943] [0.03954302 0.77513782 0.59508943] [0.22486218 0.2644052 0.59508943] [0.40226147 0.29379031 0.92842276] [0.70620969 0.10847116 0.92842276] [0.89152884 0.59773853 0.92842276] [0.06892813 0.62712364 0.26175609] [0.37287636 0.44180449 0.26175609] [0.55819551 0.93107187 0.26175609] [0.33096317 0.13093507 0.55070353] [0.86906493 0.2000281 0.55070353] [0.7999719 0.66903683 0.55070353] [0.99762984 0.4642684 0.88403686] [0.5357316 0.53336143 0.88403686] [0.46663857 0.00237016 0.88403686] [0.6642965 0.79760174 0.2173702 ] [0.20239826 0.86669477 0.2173702 ] [0.13330523 0.3357035 0.2173702 ] [0.66903683 0.86906493 0.44929647] [0.13093507 0.7999719 0.44929647] [0.2000281 0.33096317 0.44929647] [0.3357035 0.20239826 0.7826298 ] [0.79760174 0.13330523 0.7826298 ] [0.86669477 0.6642965 0.7826298 ] [0.00237016 0.5357316 0.11596314] [0.4642684 0.46663857 0.11596314] [0.53336143 0.99762984 0.11596314] [0.34998493 0.27948983 0.36752609] [0.72051017 0.0704951 0.36752609] [0.9295049 0.65001507 0.36752609] [0.01665159 0.61282316 0.70085942] [0.38717684 0.40382843 0.70085942] [0.59617157 0.98334841 0.70085942] [0.68331826 0.9461565 0.03419275] [0.0538435 0.73716176 0.03419275] [0.26283824 0.31668174 0.03419275] [0.65001507 0.72051017 0.63247391] [0.27948983 0.9295049 0.63247391] [0.0704951 0.34998493 0.63247391] [0.31668174 0.0538435 0.96580725] [0.9461565 0.26283824 0.96580725] [0.73716176 0.68331826 0.96580725] [0.98334841 0.38717684 0.29914058] [0.61282316 0.59617157 0.29914058] [0.40382843 0.01665159 0.29914058]] cellpar = Cell([[13.492098178103966, -0.0011239263813868402, 1.4416060411130163e-17], [-6.745075740253735, 11.68506173578245, -6.171244800986268e-17], [2.6238198296749887e-15, 7.718065364087441e-16, 19.86357109799688]]) forces = [[ 5.53043373e-09 9.96110940e-10 1.33602288e-09] [-3.62787424e-09 4.29144064e-09 1.33602288e-09] [-1.90255949e-09 -5.28755158e-09 1.33602288e-09] [ 5.53043373e-09 9.96110940e-10 1.33602288e-09] [-3.62787424e-09 4.29144064e-09 1.33602288e-09] [-1.90255949e-09 -5.28755158e-09 1.33602288e-09] [ 5.53043373e-09 9.96110940e-10 1.33602288e-09] [-3.62787424e-09 4.29144064e-09 1.33602288e-09] [-1.90255949e-09 -5.28755158e-09 1.33602288e-09] [-5.53043373e-09 -9.96110940e-10 -1.33602288e-09] [ 3.62787424e-09 -4.29144064e-09 -1.33602288e-09] [ 1.90255949e-09 5.28755158e-09 -1.33602288e-09] [-5.53043373e-09 -9.96110940e-10 -1.33602288e-09] [ 3.62787424e-09 -4.29144064e-09 -1.33602288e-09] [ 1.90255949e-09 5.28755158e-09 -1.33602288e-09] [-5.53043373e-09 -9.96110940e-10 -1.33602288e-09] [ 3.62787424e-09 -4.29144064e-09 -1.33602288e-09] [ 1.90255949e-09 5.28755158e-09 -1.33602288e-09] [ 8.87045802e-10 -2.27243575e-10 3.11497057e-09] [-2.46724192e-10 8.81825987e-10 3.11497057e-09] [-6.40321610e-10 -6.54582412e-10 3.11497057e-09] [ 8.87045802e-10 -2.27243575e-10 3.11497057e-09] [-2.46724192e-10 8.81825987e-10 3.11497057e-09] [-6.40321610e-10 -6.54582412e-10 3.11497057e-09] [ 8.87045802e-10 -2.27243575e-10 3.11497057e-09] [-2.46724192e-10 8.81825987e-10 3.11497057e-09] [-6.40321610e-10 -6.54582412e-10 3.11497057e-09] [-8.87045802e-10 2.27243575e-10 -3.11497057e-09] [ 2.46724192e-10 -8.81825987e-10 -3.11497057e-09] [ 6.40321610e-10 6.54582412e-10 -3.11497057e-09] [-8.87045802e-10 2.27243575e-10 -3.11497057e-09] [ 2.46724192e-10 -8.81825987e-10 -3.11497057e-09] [ 6.40321610e-10 6.54582412e-10 -3.11497057e-09] [-8.87045802e-10 2.27243575e-10 -3.11497057e-09] [ 2.46724192e-10 -8.81825987e-10 -3.11497057e-09] [ 6.40321610e-10 6.54582412e-10 -3.11497057e-09] [ 5.44838975e-09 1.00034948e-09 1.80444656e-09] [-3.59052293e-09 4.21826920e-09 1.80444656e-09] [-1.85786682e-09 -5.21861867e-09 1.80444656e-09] [ 5.44838975e-09 1.00034948e-09 1.80444656e-09] [-3.59052293e-09 4.21826920e-09 1.80444656e-09] [-1.85786682e-09 -5.21861867e-09 1.80444656e-09] [ 5.44838975e-09 1.00034948e-09 1.80444656e-09] [-3.59052293e-09 4.21826920e-09 1.80444656e-09] [-1.85786682e-09 -5.21861867e-09 1.80444656e-09] [-5.44838975e-09 -1.00034948e-09 -1.80444656e-09] [ 3.59052293e-09 -4.21826920e-09 -1.80444656e-09] [ 1.85786682e-09 5.21861867e-09 -1.80444656e-09] [-5.44838975e-09 -1.00034948e-09 -1.80444656e-09] [ 3.59052293e-09 -4.21826920e-09 -1.80444656e-09] [ 1.85786682e-09 5.21861867e-09 -1.80444656e-09] [-5.44838975e-09 -1.00034948e-09 -1.80444656e-09] [ 3.59052293e-09 -4.21826920e-09 -1.80444656e-09] [ 1.85786682e-09 5.21861867e-09 -1.80444656e-09] [ 8.32973915e-09 1.13084153e-09 2.36590401e-09] [-5.14420707e-09 6.64834495e-09 2.36590401e-09] [-3.18553208e-09 -7.77918648e-09 2.36590401e-09] [ 8.32973915e-09 1.13084153e-09 2.36590401e-09] [-5.14420707e-09 6.64834495e-09 2.36590401e-09] [-3.18553208e-09 -7.77918648e-09 2.36590401e-09] [ 8.32973915e-09 1.13084153e-09 2.36590401e-09] [-5.14420707e-09 6.64834495e-09 2.36590401e-09] [-3.18553208e-09 -7.77918648e-09 2.36590401e-09] [-8.32973915e-09 -1.13084153e-09 -2.36590401e-09] [ 5.14420707e-09 -6.64834495e-09 -2.36590401e-09] [ 3.18553208e-09 7.77918648e-09 -2.36590401e-09] [-8.32973915e-09 -1.13084153e-09 -2.36590401e-09] [ 5.14420707e-09 -6.64834495e-09 -2.36590401e-09] [ 3.18553208e-09 7.77918648e-09 -2.36590401e-09] [-8.32973915e-09 -1.13084153e-09 -2.36590401e-09] [ 5.14420707e-09 -6.64834495e-09 -2.36590401e-09] [ 3.18553208e-09 7.77918648e-09 -2.36590401e-09] [ 2.07450765e-09 -2.88656409e-09 2.00415923e-09] [ 1.46258401e-09 3.23985837e-09 2.00415923e-09] [-3.53709166e-09 -3.53294281e-10 2.00415923e-09] [ 2.07450765e-09 -2.88656409e-09 2.00415923e-09] [ 1.46258401e-09 3.23985837e-09 2.00415923e-09] [-3.53709166e-09 -3.53294281e-10 2.00415923e-09] [ 2.07450765e-09 -2.88656409e-09 2.00415923e-09] [ 1.46258401e-09 3.23985837e-09 2.00415923e-09] [-3.53709166e-09 -3.53294281e-10 2.00415923e-09] [-2.07450765e-09 2.88656409e-09 -2.00415923e-09] [-1.46258401e-09 -3.23985837e-09 -2.00415923e-09] [ 3.53709166e-09 3.53294281e-10 -2.00415923e-09] [-2.07450765e-09 2.88656409e-09 -2.00415923e-09] [-1.46258401e-09 -3.23985837e-09 -2.00415923e-09] [ 3.53709166e-09 3.53294281e-10 -2.00415923e-09] [-2.07450765e-09 2.88656409e-09 -2.00415923e-09] [-1.46258401e-09 -3.23985837e-09 -2.00415923e-09] [ 3.53709166e-09 3.53294281e-10 -2.00415923e-09] [ 1.47852932e-09 5.58415867e-09 2.06368512e-09] [-5.57528793e-09 -1.51163539e-09 2.06368512e-09] [ 4.09675861e-09 -4.07252329e-09 2.06368512e-09] [ 1.47852932e-09 5.58415867e-09 2.06368512e-09] [-5.57528793e-09 -1.51163539e-09 2.06368512e-09] [ 4.09675861e-09 -4.07252329e-09 2.06368512e-09] [ 1.47852932e-09 5.58415867e-09 2.06368512e-09] [-5.57528793e-09 -1.51163539e-09 2.06368512e-09] [ 4.09675861e-09 -4.07252329e-09 2.06368512e-09] [-1.47852932e-09 -5.58415867e-09 -2.06368512e-09] [ 5.57528793e-09 1.51163539e-09 -2.06368512e-09] [-4.09675861e-09 4.07252329e-09 -2.06368512e-09] [-1.47852932e-09 -5.58415867e-09 -2.06368512e-09] [ 5.57528793e-09 1.51163539e-09 -2.06368512e-09] [-4.09675861e-09 4.07252329e-09 -2.06368512e-09] [-1.47852932e-09 -5.58415867e-09 -2.06368512e-09] [ 5.57528793e-09 1.51163539e-09 -2.06368512e-09] [-4.09675861e-09 4.07252329e-09 -2.06368512e-09] [ 2.63291759e-09 4.23643399e-09 -2.67942292e-09] [-4.98531825e-09 1.61956525e-10 -2.67942292e-09] [ 2.35240066e-09 -4.39839052e-09 -2.67942292e-09] [ 2.63291759e-09 4.23643399e-09 -2.67942292e-09] [-4.98531825e-09 1.61956525e-10 -2.67942292e-09] [ 2.35240066e-09 -4.39839052e-09 -2.67942292e-09] [ 2.63291759e-09 4.23643399e-09 -2.67942292e-09] [-4.98531825e-09 1.61956525e-10 -2.67942292e-09] [ 2.35240066e-09 -4.39839052e-09 -2.67942292e-09] [-2.63291759e-09 -4.23643399e-09 2.67942292e-09] [ 4.98531825e-09 -1.61956525e-10 2.67942292e-09] [-2.35240066e-09 4.39839052e-09 2.67942292e-09] [-2.63291759e-09 -4.23643399e-09 2.67942292e-09] [ 4.98531825e-09 -1.61956525e-10 2.67942292e-09] [-2.35240066e-09 4.39839052e-09 2.67942292e-09] [-2.63291759e-09 -4.23643399e-09 2.67942292e-09] [ 4.98531825e-09 -1.61956525e-10 2.67942292e-09] [-2.35240066e-09 4.39839052e-09 2.67942292e-09] [-2.77750577e-09 1.61876011e-09 -4.26470673e-09] [-1.31344974e-11 -3.21477061e-09 -4.26470673e-09] [ 2.79064027e-09 1.59601050e-09 -4.26470673e-09] [-2.77750577e-09 1.61876011e-09 -4.26470673e-09] [-1.31344974e-11 -3.21477061e-09 -4.26470673e-09] [ 2.79064027e-09 1.59601050e-09 -4.26470673e-09] [-2.77750577e-09 1.61876011e-09 -4.26470673e-09] [-1.31344974e-11 -3.21477061e-09 -4.26470673e-09] [ 2.79064027e-09 1.59601050e-09 -4.26470673e-09] [ 2.77750577e-09 -1.61876011e-09 4.26470673e-09] [ 1.31344974e-11 3.21477061e-09 4.26470673e-09] [-2.79064027e-09 -1.59601050e-09 4.26470673e-09] [ 2.77750577e-09 -1.61876011e-09 4.26470673e-09] [ 1.31344974e-11 3.21477061e-09 4.26470673e-09] [-2.79064027e-09 -1.59601050e-09 4.26470673e-09] [ 2.77750577e-09 -1.61876011e-09 4.26470673e-09] [ 1.31344974e-11 3.21477061e-09 4.26470673e-09] [-2.79064027e-09 -1.59601050e-09 4.26470673e-09] [ 4.39750332e-09 8.08221930e-10 4.12552910e-09] [-2.89869238e-09 3.40423862e-09 4.12552910e-09] [-1.49881094e-09 -4.21246055e-09 4.12552910e-09] [ 4.39750332e-09 8.08221930e-10 4.12552910e-09] [-2.89869238e-09 3.40423862e-09 4.12552910e-09] [-1.49881094e-09 -4.21246055e-09 4.12552910e-09] [ 4.39750332e-09 8.08221930e-10 4.12552910e-09] [-2.89869238e-09 3.40423862e-09 4.12552910e-09] [-1.49881094e-09 -4.21246055e-09 4.12552910e-09] [-4.39750332e-09 -8.08221930e-10 -4.12552910e-09] [ 2.89869238e-09 -3.40423862e-09 -4.12552910e-09] [ 1.49881094e-09 4.21246055e-09 -4.12552910e-09] [-4.39750332e-09 -8.08221930e-10 -4.12552910e-09] [ 2.89869238e-09 -3.40423862e-09 -4.12552910e-09] [ 1.49881094e-09 4.21246055e-09 -4.12552910e-09] [-4.39750332e-09 -8.08221930e-10 -4.12552910e-09] [ 2.89869238e-09 -3.40423862e-09 -4.12552910e-09] [ 1.49881094e-09 4.21246055e-09 -4.12552910e-09] [-7.75507317e-09 -2.48206213e-09 1.73830539e-09] [ 6.02706544e-09 -5.47505931e-09 1.73830539e-09] [ 1.72800773e-09 7.95712144e-09 1.73830539e-09] [-7.75507317e-09 -2.48206213e-09 1.73830539e-09] [ 6.02706544e-09 -5.47505931e-09 1.73830539e-09] [ 1.72800773e-09 7.95712144e-09 1.73830539e-09] [-7.75507317e-09 -2.48206213e-09 1.73830539e-09] [ 6.02706544e-09 -5.47505931e-09 1.73830539e-09] [ 1.72800773e-09 7.95712144e-09 1.73830539e-09] [ 7.75507317e-09 2.48206213e-09 -1.73830539e-09] [-6.02706544e-09 5.47505931e-09 -1.73830539e-09] [-1.72800773e-09 -7.95712144e-09 -1.73830539e-09] [ 7.75507317e-09 2.48206213e-09 -1.73830539e-09] [-6.02706544e-09 5.47505931e-09 -1.73830539e-09] [-1.72800773e-09 -7.95712144e-09 -1.73830539e-09] [ 7.75507317e-09 2.48206213e-09 -1.73830539e-09] [-6.02706544e-09 5.47505931e-09 -1.73830539e-09] [-1.72800773e-09 -7.95712144e-09 -1.73830539e-09] [-6.06912468e-09 5.18048257e-09 -8.02493472e-10] [-1.45186717e-09 -7.84625743e-09 -8.02493472e-10] [ 7.52099185e-09 2.66577487e-09 -8.02493472e-10] [-6.06912468e-09 5.18048257e-09 -8.02493472e-10] [-1.45186717e-09 -7.84625743e-09 -8.02493472e-10] [ 7.52099185e-09 2.66577487e-09 -8.02493472e-10] [-6.06912468e-09 5.18048257e-09 -8.02493472e-10] [-1.45186717e-09 -7.84625743e-09 -8.02493472e-10] [ 7.52099185e-09 2.66577487e-09 -8.02493472e-10] [ 6.06912468e-09 -5.18048257e-09 8.02493472e-10] [ 1.45186717e-09 7.84625743e-09 8.02493472e-10] [-7.52099185e-09 -2.66577487e-09 8.02493472e-10] [ 6.06912468e-09 -5.18048257e-09 8.02493472e-10] [ 1.45186717e-09 7.84625743e-09 8.02493472e-10] [-7.52099185e-09 -2.66577487e-09 8.02493472e-10] [ 6.06912468e-09 -5.18048257e-09 8.02493472e-10] [ 1.45186717e-09 7.84625743e-09 8.02493472e-10] [-7.52099185e-09 -2.66577487e-09 8.02493472e-10] [ 6.19940336e-10 -5.60407529e-09 1.01788457e-09] [ 4.54330140e-09 3.33892172e-09 1.01788457e-09] [-5.16324173e-09 2.26515356e-09 1.01788457e-09] [ 6.19940336e-10 -5.60407529e-09 1.01788457e-09] [ 4.54330140e-09 3.33892172e-09 1.01788457e-09] [-5.16324173e-09 2.26515356e-09 1.01788457e-09] [ 6.19940336e-10 -5.60407529e-09 1.01788457e-09] [ 4.54330140e-09 3.33892172e-09 1.01788457e-09] [-5.16324173e-09 2.26515356e-09 1.01788457e-09] [-6.19940336e-10 5.60407529e-09 -1.01788457e-09] [-4.54330140e-09 -3.33892172e-09 -1.01788457e-09] [ 5.16324173e-09 -2.26515356e-09 -1.01788457e-09] [-6.19940336e-10 5.60407529e-09 -1.01788457e-09] [-4.54330140e-09 -3.33892172e-09 -1.01788457e-09] [ 5.16324173e-09 -2.26515356e-09 -1.01788457e-09] [-6.19940336e-10 5.60407529e-09 -1.01788457e-09] [-4.54330140e-09 -3.33892172e-09 -1.01788457e-09] [ 5.16324173e-09 -2.26515356e-09 -1.01788457e-09]] stress = [-1.25143861e-10 -1.25143861e-10 -1.87286067e-10 2.74861908e-25 1.10577092e-25 -1.55662470e-25] energy per atom = -6.444616139070683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0