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 19:03:50 -1382.364134 45.7674 BFGS: 1 19:03:53 -1375.453309 24.1316 BFGS: 2 19:03:56 -1367.160125 36.2605 BFGS: 3 19:04:00 -1369.538311 17.3763 BFGS: 4 19:04:03 -1385.956967 12.4167 BFGS: 5 19:04:07 -1401.136762 10.8812 BFGS: 6 19:04:11 -1405.339826 51.6430 BFGS: 7 19:04:17 -1405.927162 19.5254 BFGS: 8 19:04:19 -1413.618541 27.5417 BFGS: 9 19:04:24 -1416.724776 8.7509 BFGS: 10 19:04:29 -1419.977070 3.3666 BFGS: 11 19:04:32 -1381.782959 129.1243 BFGS: 12 19:04:37 -1400.470031 22.6799 BFGS: 13 19:04:44 -1419.317885 4.0724 BFGS: 14 19:04:47 -1420.731854 4.7480 BFGS: 15 19:04:53 -1407.593557 36.9030 BFGS: 16 19:04:58 -1421.867891 2.7257 BFGS: 17 19:05:00 -1422.416314 3.9742 BFGS: 18 19:05:03 -1402.736706 52.0612 BFGS: 19 19:05:08 -1423.027257 3.8166 BFGS: 20 19:05:11 -1423.379856 3.5758 BFGS: 21 19:05:14 -1422.389163 23.8927 BFGS: 22 19:05:18 -1423.764083 2.4077 BFGS: 23 19:05:23 -1423.893094 1.3770 BFGS: 24 19:05:24 -1424.030260 1.9595 BFGS: 25 19:05:25 -1424.072565 1.4240 BFGS: 26 19:05:29 -1424.188129 1.4519 BFGS: 27 19:05:31 -1424.224642 1.7291 BFGS: 28 19:05:34 -1424.368616 3.2747 BFGS: 29 19:05:35 -1424.534466 4.8517 BFGS: 30 19:05:38 -1424.583759 2.4095 BFGS: 31 19:05:41 -1424.634046 4.4389 BFGS: 32 19:05:43 -1424.679672 4.0245 BFGS: 33 19:05:46 -1424.804911 1.8636 BFGS: 34 19:05:49 -1424.869215 1.2046 BFGS: 35 19:05:50 -1424.919363 1.3593 BFGS: 36 19:05:51 -1424.981161 1.3082 BFGS: 37 19:05:54 -1425.008489 0.5120 BFGS: 38 19:05:57 -1425.037629 0.5309 BFGS: 39 19:06:00 -1425.063145 0.8427 BFGS: 40 19:06:03 -1425.082291 0.8276 BFGS: 41 19:06:09 -1425.099564 0.5793 BFGS: 42 19:06:11 -1425.119107 0.7854 BFGS: 43 19:06:14 -1425.141358 1.1387 BFGS: 44 19:06:17 -1425.167886 1.3164 BFGS: 45 19:06:21 -1425.194721 1.3979 BFGS: 46 19:06:27 -1425.222270 1.4462 BFGS: 47 19:06:32 -1425.248868 1.5189 BFGS: 48 19:06:34 -1425.274087 1.6444 BFGS: 49 19:06:37 -1425.301389 1.8237 BFGS: 50 19:06:39 -1425.330136 2.0052 BFGS: 51 19:06:41 -1425.359643 2.1822 BFGS: 52 19:06:44 -1425.387646 2.2966 BFGS: 53 19:06:45 -1425.413977 2.1928 BFGS: 54 19:06:49 -1425.439827 1.6495 BFGS: 55 19:06:51 -1425.470069 0.7379 BFGS: 56 19:06:53 -1425.487168 0.7828 BFGS: 57 19:06:55 -1425.508963 1.0644 BFGS: 58 19:06:56 -1425.529821 1.2836 BFGS: 59 19:07:00 -1425.548207 1.3067 BFGS: 60 19:07:02 -1425.566042 1.2747 BFGS: 61 19:07:03 -1425.583198 1.1804 BFGS: 62 19:07:05 -1425.599567 1.0789 BFGS: 63 19:07:09 -1425.614781 0.9665 BFGS: 64 19:07:11 -1425.628944 0.8627 BFGS: 65 19:07:13 -1425.642220 0.7628 BFGS: 66 19:07:16 -1425.654766 0.6708 BFGS: 67 19:07:18 -1425.666720 0.6274 BFGS: 68 19:07:22 -1425.678200 0.7042 BFGS: 69 19:07:25 -1425.689301 0.7779 BFGS: 70 19:07:28 -1425.700099 0.8425 BFGS: 71 19:07:30 -1425.714007 0.8945 BFGS: 72 19:07:37 -1425.724161 0.9450 BFGS: 73 19:07:39 -1425.734303 0.9672 BFGS: 74 19:07:41 -1425.744411 0.9771 BFGS: 75 19:07:44 -1425.754470 0.9709 BFGS: 76 19:07:47 -1425.764550 0.9516 BFGS: 77 19:07:50 -1425.774662 0.9192 BFGS: 78 19:07:53 -1425.784856 0.8754 BFGS: 79 19:07:56 -1425.795150 0.8212 BFGS: 80 19:07:58 -1425.805578 0.7580 BFGS: 81 19:08:00 -1425.816155 0.6872 BFGS: 82 19:08:04 -1425.826901 0.6105 BFGS: 83 19:08:08 -1425.837824 0.5299 BFGS: 84 19:08:09 -1425.848929 0.4485 BFGS: 85 19:08:12 -1425.860213 0.3708 BFGS: 86 19:08:15 -1425.871669 0.3047 BFGS: 87 19:08:18 -1425.883282 0.2637 BFGS: 88 19:08:21 -1425.895031 0.2621 BFGS: 89 19:08:23 -1425.906892 0.3006 BFGS: 90 19:08:25 -1425.918839 0.3646 BFGS: 91 19:08:29 -1425.930848 0.4390 BFGS: 92 19:08:33 -1425.942924 0.5125 BFGS: 93 19:08:35 -1425.951723 0.5734 BFGS: 94 19:08:37 -1425.964740 0.6052 BFGS: 95 19:08:40 -1425.975532 0.5425 BFGS: 96 19:08:42 -1425.985037 0.3636 BFGS: 97 19:08:46 -1425.995878 0.1809 BFGS: 98 19:08:49 -1426.002016 0.2264 BFGS: 99 19:08:54 -1426.007798 0.3453 BFGS: 100 19:08:58 -1426.016628 0.4283 BFGS: 101 19:09:02 -1426.029757 0.4369 BFGS: 102 19:09:07 -1426.037221 0.4147 BFGS: 103 19:09:12 -1426.044415 0.3908 BFGS: 104 19:09:14 -1426.048040 0.3472 BFGS: 105 19:09:16 -1426.055493 0.2731 BFGS: 106 19:09:18 -1426.063390 0.1969 BFGS: 107 19:09:20 -1426.071495 0.1117 BFGS: 108 19:09:22 -1426.079624 0.1938 BFGS: 109 19:09:24 -1426.081434 0.2174 BFGS: 110 19:09:26 -1426.079894 0.2257 BFGS: 111 19:09:28 -1426.077947 0.2105 BFGS: 112 19:09:30 -1426.077393 0.1943 BFGS: 113 19:09:32 -1426.078901 0.1575 BFGS: 114 19:09:33 -1426.083000 0.1353 BFGS: 115 19:09:35 -1426.088056 0.1559 BFGS: 116 19:09:36 -1426.094374 0.1579 BFGS: 117 19:09:40 -1426.102096 0.1411 BFGS: 118 19:09:43 -1426.110049 0.1509 BFGS: 119 19:09:45 -1426.119503 0.1757 BFGS: 120 19:09:49 -1426.126006 0.1960 BFGS: 121 19:09:51 -1426.130444 0.2075 BFGS: 122 19:09:55 -1426.136339 0.2209 BFGS: 123 19:10:00 -1426.139332 0.2328 BFGS: 124 19:10:06 -1426.141914 0.2534 BFGS: 125 19:10:13 -1426.145428 0.2898 BFGS: 126 19:10:15 -1426.144395 0.2739 BFGS: 127 19:10:18 -1426.177002 0.7876 BFGS: 128 19:10:22 -1426.245956 1.8576 BFGS: 129 19:10:26 -1426.256361 1.2308 BFGS: 130 19:10:29 -1426.263146 1.2946 BFGS: 131 19:10:31 -1426.270197 1.2058 BFGS: 132 19:10:35 -1426.278063 1.0676 BFGS: 133 19:10:38 -1426.286250 0.9101 BFGS: 134 19:10:43 -1426.295101 0.7559 BFGS: 135 19:10:45 -1426.303073 0.6561 BFGS: 136 19:10:48 -1426.310403 0.5951 BFGS: 137 19:10:51 -1426.317022 0.5671 BFGS: 138 19:10:55 -1426.322904 0.5547 BFGS: 139 19:10:56 -1426.327801 0.5383 BFGS: 140 19:11:00 -1426.331894 0.5090 BFGS: 141 19:11:05 -1426.335065 0.4687 BFGS: 142 19:11:06 -1426.338077 0.4731 BFGS: 143 19:11:08 -1426.340777 0.4382 BFGS: 144 19:11:10 -1426.344359 0.4569 BFGS: 145 19:11:12 -1426.347736 0.1888 BFGS: 146 19:11:14 -1426.351793 0.1826 BFGS: 147 19:11:16 -1426.356212 0.2243 BFGS: 148 19:11:18 -1426.361793 0.2748 BFGS: 149 19:11:20 -1426.366278 0.2671 BFGS: 150 19:11:24 -1426.370732 0.2383 BFGS: 151 19:11:26 -1426.378615 0.2620 BFGS: 152 19:11:30 -1426.382864 0.2932 BFGS: 153 19:11:34 -1426.387477 0.3218 BFGS: 154 19:11:37 -1426.392165 0.3424 BFGS: 155 19:11:41 -1426.396871 0.3556 BFGS: 156 19:11:45 -1426.401533 0.3619 BFGS: 157 19:11:49 -1426.406095 0.3620 BFGS: 158 19:11:53 -1426.410507 0.3566 BFGS: 159 19:11:57 -1426.414718 0.3462 BFGS: 160 19:11:58 -1426.418685 0.3316 BFGS: 161 19:12:00 -1426.422366 0.3131 BFGS: 162 19:12:02 -1426.425725 0.3033 BFGS: 163 19:12:04 -1426.428731 0.2943 BFGS: 164 19:12:08 -1426.431355 0.2844 BFGS: 165 19:12:10 -1426.433575 0.2741 BFGS: 166 19:12:12 -1426.435369 0.2639 BFGS: 167 19:12:15 -1426.436720 0.2541 BFGS: 168 19:12:18 -1426.437610 0.2453 BFGS: 169 19:12:21 -1426.438020 0.2469 BFGS: 170 19:12:23 -1426.437924 0.2664 BFGS: 171 19:12:25 -1426.437279 0.2868 BFGS: 172 19:12:28 -1426.435990 0.3081 BFGS: 173 19:12:29 -1426.433800 0.3303 BFGS: 174 19:12:31 -1426.430179 0.3505 BFGS: 175 19:12:33 -1426.428671 0.3489 BFGS: 176 19:12:40 -1426.428907 0.3296 BFGS: 177 19:12:42 -1426.430706 0.3127 BFGS: 178 19:12:44 -1426.432448 0.3021 BFGS: 179 19:12:46 -1426.434161 0.2990 BFGS: 180 19:12:51 -1426.435469 0.3377 BFGS: 181 19:12:54 -1426.435445 0.3641 BFGS: 182 19:12:57 -1426.434770 0.3777 BFGS: 183 19:13:00 -1426.433732 0.3822 BFGS: 184 19:13:03 -1426.432873 0.3771 BFGS: 185 19:13:07 -1426.433234 0.3917 BFGS: 186 19:13:10 -1426.435066 0.4032 BFGS: 187 19:13:13 -1426.436952 0.4007 BFGS: 188 19:13:15 -1426.438224 0.3933 BFGS: 189 19:13:17 -1426.438888 0.3862 BFGS: 190 19:13:21 -1426.438868 0.3811 BFGS: 191 19:13:25 -1426.438250 0.3805 BFGS: 192 19:13:27 -1426.437588 0.3821 BFGS: 193 19:13:30 -1426.437090 0.3839 BFGS: 194 19:13:32 -1426.436825 0.3841 BFGS: 195 19:13:32 -1426.436960 0.3818 BFGS: 196 19:13:33 -1426.437389 0.3778 BFGS: 197 19:13:35 -1426.437812 0.3747 BFGS: 198 19:13:37 -1426.438181 0.3725 BFGS: 199 19:13:39 -1426.438475 0.3712 BFGS: 200 19:13:42 -1426.438601 0.3712 BFGS: 201 19:13:45 -1426.438497 0.3726 BFGS: 202 19:13:47 -1426.438321 0.3740 BFGS: 203 19:13:50 -1426.438168 0.3751 BFGS: 204 19:13:53 -1426.438053 0.3760 BFGS: 205 19:13:55 -1426.437986 0.3768 BFGS: 206 19:13:57 -1426.437971 0.3772 BFGS: 207 19:14:00 -1426.437995 0.3775 BFGS: 208 19:14:02 -1426.438030 0.3779 BFGS: 209 19:14:04 -1426.438052 0.3786 BFGS: 210 19:14:06 -1426.438041 0.3796 BFGS: 211 19:14:09 -1426.438002 0.3808 BFGS: 212 19:14:14 -1426.437971 0.3812 BFGS: 213 19:14:18 -1426.437967 0.3814 BFGS: 214 19:14:20 -1426.437982 0.3811 BFGS: 215 19:14:22 -1426.438005 0.3810 BFGS: 216 19:14:26 -1426.438028 0.3807 BFGS: 217 19:14:29 -1426.438049 0.3806 BFGS: 218 19:14:30 -1426.438062 0.3805 BFGS: 219 19:14:32 -1426.438069 0.3805 BFGS: 220 19:14:33 -1426.438068 0.3806 BFGS: 221 19:14:35 -1426.438063 0.3808 BFGS: 222 19:14:37 -1426.438058 0.3809 BFGS: 223 19:14:40 -1426.438054 0.3811 BFGS: 224 19:14:42 -1426.438053 0.3812 BFGS: 225 19:14:43 -1426.438053 0.3813 BFGS: 226 19:14:45 -1426.438054 0.3813 BFGS: 227 19:14:48 -1426.438054 0.3813 BFGS: 228 19:14:50 -1426.438054 0.3813 BFGS: 229 19:14:52 -1426.438054 0.3813 BFGS: 230 19:14:54 -1426.438053 0.3813 BFGS: 231 19:14:56 -1426.438053 0.3813 BFGS: 232 19:14:58 -1426.438052 0.3813 BFGS: 233 19:15:01 -1426.438051 0.3813 BFGS: 234 19:15:04 -1426.438051 0.3813 BFGS: 235 19:15:08 -1426.438051 0.3813 BFGS: 236 19:15:11 -1426.438052 0.3813 BFGS: 237 19:15:12 -1426.438051 0.3813 BFGS: 238 19:15:15 -1426.438051 0.3813 BFGS: 239 19:15:17 -1426.438052 0.3813 BFGS: 240 19:15:18 -1426.438052 0.3813 BFGS: 241 19:15:19 -1426.438051 0.3813 BFGS: 242 19:15:21 -1426.438052 0.3813 BFGS: 243 19:15:23 -1426.438052 0.3813 BFGS: 244 19:15:26 -1426.438052 0.3812 BFGS: 245 19:15:28 -1426.438052 0.3812 BFGS: 246 19:15:32 -1426.438052 0.3812 BFGS: 247 19:15:35 -1426.438052 0.3812 BFGS: 248 19:15:37 -1426.438052 0.3813 BFGS: 249 19:15:39 -1426.438052 0.3813 BFGS: 250 19:15:41 -1426.438052 0.3813 BFGS: 251 19:15:44 -1426.438052 0.3813 BFGS: 252 19:15:46 -1426.438052 0.3813 BFGS: 253 19:15:49 -1426.438052 0.3813 BFGS: 254 19:15:52 -1426.438052 0.3813 BFGS: 255 19:15:54 -1426.438052 0.3813 BFGS: 256 19:15:57 -1426.438052 0.3813 BFGS: 257 19:16:00 -1426.438052 0.3813 BFGS: 258 19:16:02 -1426.438052 0.3813 BFGS: 259 19:16:03 -1426.438052 0.3813 BFGS: 260 19:16:06 -1426.438052 0.3813 BFGS: 261 19:16:09 -1426.438052 0.3813 BFGS: 262 19:16:11 -1426.438052 0.3813 BFGS: 263 19:16:12 -1426.438052 0.3813 BFGS: 264 19:16:13 -1426.438052 0.3813 BFGS: 265 19:16:15 -1426.438052 0.3813 BFGS: 266 19:16:17 -1426.438052 0.3813 BFGS: 267 19:16:19 -1426.438052 0.3813 BFGS: 268 19:16:21 -1426.438052 0.3813 BFGS: 269 19:16:24 -1426.438052 0.3813 BFGS: 270 19:16:25 -1426.438052 0.3813 BFGS: 271 19:16:29 -1426.438052 0.3813 BFGS: 272 19:16:33 -1426.438052 0.3813 BFGS: 273 19:16:37 -1426.438052 0.3813 BFGS: 274 19:16:40 -1426.438052 0.3813 BFGS: 275 19:16:43 -1426.438052 0.3813 BFGS: 276 19:16:45 -1426.438052 0.3813 BFGS: 277 19:16:48 -1426.438052 0.3813 BFGS: 278 19:16:52 -1426.438052 0.3813 BFGS: 279 19:16:56 -1426.438052 0.3813 BFGS: 280 19:16:59 -1426.438052 0.3813 BFGS: 281 19:17:01 -1426.438052 0.3813 BFGS: 282 19:17:04 -1426.438052 0.3813 BFGS: 283 19:17:07 -1426.438052 0.3813 BFGS: 284 19:17:10 -1426.438051 0.3813 BFGS: 285 19:17:13 -1426.438051 0.3813 BFGS: 286 19:17:15 -1426.438052 0.3812 BFGS: 287 19:17:19 -1426.438052 0.3812 BFGS: 288 19:17:21 -1426.438051 0.3813 BFGS: 289 19:17:23 -1426.438052 0.3812 BFGS: 290 19:17:24 -1426.438052 0.3813 BFGS: 291 19:17:25 -1426.438051 0.3813 BFGS: 292 19:17:27 -1426.438051 0.3813 BFGS: 293 19:17:29 -1426.438052 0.3812 BFGS: 294 19:17:32 -1426.438052 0.3812 BFGS: 295 19:17:36 -1426.438051 0.3813 BFGS: 296 19:17:38 -1426.438052 0.3812 BFGS: 297 19:17:41 -1426.438051 0.3813 BFGS: 298 19:17:43 -1426.438051 0.3813 BFGS: 299 19:17:45 -1426.438052 0.3812 BFGS: 300 19:17:47 -1426.438052 0.3812 BFGS: 301 19:17:50 -1426.438052 0.3813 BFGS: 302 19:17:52 -1426.438052 0.3813 BFGS: 303 19:17:53 -1426.438052 0.3813 BFGS: 304 19:17:55 -1426.438052 0.3813 BFGS: 305 19:17:57 -1426.438052 0.3812 BFGS: 306 19:17:59 -1426.438058 0.3812 BFGS: 307 19:18:02 -1426.438036 0.3816 BFGS: 308 19:18:03 -1426.438059 0.3812 BFGS: 309 19:18:05 -1426.438052 0.3813 BFGS: 310 19:18:06 -1426.438053 0.3812 BFGS: 311 19:18:07 -1426.438052 0.3813 BFGS: 312 19:18:08 -1426.438052 0.3813 BFGS: 313 19:18:09 -1426.438052 0.3813 BFGS: 314 19:18:11 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20:48:10 -1426.436784 0.4067 BFGS: 9783 20:48:10 -1426.438044 0.3854 BFGS: 9784 20:48:10 -1426.438515 0.3584 BFGS: 9785 20:48:10 -1426.438337 0.3626 BFGS: 9786 20:48:10 -1426.438227 0.3626 BFGS: 9787 20:48:10 -1426.438116 0.3662 BFGS: 9788 20:48:11 -1426.438301 0.3676 BFGS: 9789 20:48:11 -1426.437519 0.3632 BFGS: 9790 20:48:11 -1426.437944 0.3902 BFGS: 9791 20:48:11 -1426.436336 0.3569 BFGS: 9792 20:48:11 -1426.435955 0.4111 BFGS: 9793 20:48:11 -1426.434752 0.3483 BFGS: 9794 20:48:12 -1426.436384 0.3657 BFGS: 9795 20:48:12 -1426.437711 0.3868 BFGS: 9796 20:48:12 -1426.437890 0.3925 BFGS: 9797 20:48:12 -1426.436682 0.3767 BFGS: 9798 20:48:12 -1426.436615 0.4118 BFGS: 9799 20:48:12 -1426.433892 0.3560 BFGS: 9800 20:48:13 -1426.437130 0.3872 BFGS: 9801 20:48:13 -1426.437639 0.4065 BFGS: 9802 20:48:13 -1426.437060 0.3740 BFGS: 9803 20:48:13 -1426.437561 0.3902 BFGS: 9804 20:48:13 -1426.437799 0.3851 BFGS: 9805 20:48:13 -1426.437402 0.3817 BFGS: 9806 20:48:14 -1426.437894 0.3952 BFGS: 9807 20:48:14 -1426.434640 0.3611 BFGS: 9808 20:48:14 -1426.438041 0.3882 BFGS: 9809 20:48:14 -1426.437928 0.3724 BFGS: 9810 20:48:14 -1426.438113 0.3783 BFGS: 9811 20:48:14 -1426.438150 0.3747 BFGS: 9812 20:48:14 -1426.438044 0.3773 BFGS: 9813 20:48:15 -1426.438017 0.3677 BFGS: 9814 20:48:15 -1426.438128 0.3776 BFGS: 9815 20:48:15 -1426.437994 0.3737 BFGS: 9816 20:48:15 -1426.438200 0.3792 BFGS: 9817 20:48:15 -1426.437712 0.3697 BFGS: 9818 20:48:15 -1426.438266 0.3912 BFGS: 9819 20:48:16 -1426.438006 0.3745 BFGS: 9820 20:48:16 -1426.438157 0.3862 BFGS: 9821 20:48:16 -1426.437915 0.3730 BFGS: 9822 20:48:16 -1426.438118 0.3838 BFGS: 9823 20:48:16 -1426.437557 0.3704 BFGS: 9824 20:48:16 -1426.437570 0.4108 BFGS: 9825 20:48:17 -1426.434514 0.3506 BFGS: 9826 20:48:17 -1426.436953 0.4212 BFGS: 9827 20:48:17 -1426.437764 0.4042 BFGS: 9828 20:48:17 -1426.438164 0.3872 BFGS: 9829 20:48:17 -1426.438048 0.3696 BFGS: 9830 20:48:17 -1426.438161 0.3800 BFGS: 9831 20:48:18 -1426.438250 0.3741 BFGS: 9832 20:48:18 -1426.438183 0.3858 BFGS: 9833 20:48:18 -1426.438013 0.3757 BFGS: 9834 20:48:18 -1426.438164 0.3891 BFGS: 9835 20:48:18 -1426.437850 0.3771 BFGS: 9836 20:48:18 -1426.438140 0.3964 BFGS: 9837 20:48:19 -1426.437173 0.3739 BFGS: 9838 20:48:19 -1426.437236 0.4079 BFGS: 9839 20:48:19 -1426.433354 0.3434 BFGS: 9840 20:48:19 -1426.437214 0.4005 BFGS: 9841 20:48:19 -1426.437341 0.3788 BFGS: 9842 20:48:19 -1426.437854 0.3943 BFGS: 9843 20:48:20 -1426.437619 0.3804 BFGS: 9844 20:48:20 -1426.437887 0.3946 BFGS: 9845 20:48:20 -1426.437544 0.3724 BFGS: 9846 20:48:20 -1426.438054 0.3923 BFGS: 9847 20:48:20 -1426.436213 0.3639 BFGS: 9848 20:48:20 -1426.435662 0.4301 BFGS: 9849 20:48:21 -1426.437515 0.4076 BFGS: 9850 20:48:21 -1426.438285 0.3806 BFGS: 9851 20:48:21 -1426.436789 0.3689 BFGS: 9852 20:48:21 -1426.436566 0.4138 BFGS: 9853 20:48:21 -1426.438162 0.3839 BFGS: 9854 20:48:21 -1426.435653 0.3564 BFGS: 9855 20:48:22 -1426.436504 0.4108 BFGS: 9856 20:48:22 -1426.436646 0.3589 BFGS: 9857 20:48:22 -1426.438406 0.3790 BFGS: 9858 20:48:22 -1426.437849 0.3551 BFGS: 9859 20:48:22 -1426.438340 0.3720 BFGS: 9860 20:48:22 -1426.437920 0.3603 BFGS: 9861 20:48:23 -1426.438269 0.3754 BFGS: 9862 20:48:23 -1426.438197 0.3677 BFGS: 9863 20:48:23 -1426.438447 0.3896 BFGS: 9864 20:48:23 -1426.436749 0.3595 BFGS: 9865 20:48:23 -1426.438063 0.4107 BFGS: 9866 20:48:23 -1426.438543 0.3921 BFGS: 9867 20:48:24 -1426.438104 0.3710 BFGS: 9868 20:48:24 -1426.438188 0.3825 BFGS: 9869 20:48:24 -1426.437214 0.3565 BFGS: 9870 20:48:24 -1426.438138 0.3765 BFGS: 9871 20:48:24 -1426.438185 0.3766 BFGS: 9872 20:48:24 -1426.437996 0.3733 BFGS: 9873 20:48:25 -1426.438340 0.3843 BFGS: 9874 20:48:25 -1426.436353 0.3518 BFGS: 9875 20:48:25 -1426.437952 0.3757 BFGS: 9876 20:48:25 -1426.438340 0.3853 BFGS: 9877 20:48:25 -1426.436710 0.3694 BFGS: 9878 20:48:25 -1426.436522 0.4250 BFGS: 9879 20:48:26 -1426.437978 0.4004 BFGS: 9880 20:48:26 -1426.437247 0.3650 BFGS: 9881 20:48:26 -1426.438049 0.3852 BFGS: 9882 20:48:26 -1426.437821 0.3733 BFGS: 9883 20:48:26 -1426.438027 0.3862 BFGS: 9884 20:48:26 -1426.437864 0.3737 BFGS: 9885 20:48:27 -1426.438184 0.3884 BFGS: 9886 20:48:27 -1426.437871 0.3741 BFGS: 9887 20:48:27 -1426.438157 0.3878 BFGS: 9888 20:48:27 -1426.437829 0.3728 BFGS: 9889 20:48:27 -1426.438197 0.3889 BFGS: 9890 20:48:27 -1426.437947 0.3754 BFGS: 9891 20:48:28 -1426.438013 0.3855 BFGS: 9892 20:48:28 -1426.437577 0.3724 BFGS: 9893 20:48:28 -1426.437807 0.3982 BFGS: 9894 20:48:28 -1426.433927 0.3503 BFGS: 9895 20:48:28 -1426.437219 0.4064 BFGS: 9896 20:48:28 -1426.435713 0.3503 BFGS: 9897 20:48:28 -1426.437851 0.3965 BFGS: 9898 20:48:29 -1426.432714 0.3406 BFGS: 9899 20:48:29 -1426.437820 0.3913 BFGS: 9900 20:48:29 -1426.437718 0.3805 BFGS: 9901 20:48:29 -1426.437945 0.3931 BFGS: 9902 20:48:29 -1426.437518 0.3764 BFGS: 9903 20:48:29 -1426.437964 0.3914 BFGS: 9904 20:48:30 -1426.437581 0.3769 BFGS: 9905 20:48:30 -1426.437972 0.3918 BFGS: 9906 20:48:30 -1426.437615 0.3821 BFGS: 9907 20:48:30 -1426.438066 0.4002 BFGS: 9908 20:48:30 -1426.435373 0.3634 BFGS: 9909 20:48:30 -1426.436681 0.4258 BFGS: 9910 20:48:31 -1426.437942 0.3976 BFGS: 9911 20:48:31 -1426.436643 0.3617 BFGS: 9912 20:48:31 -1426.437971 0.3865 BFGS: 9913 20:48:31 -1426.437686 0.3732 BFGS: 9914 20:48:31 -1426.438053 0.3891 BFGS: 9915 20:48:31 -1426.437744 0.3740 BFGS: 9916 20:48:32 -1426.438009 0.3891 BFGS: 9917 20:48:32 -1426.436453 0.3563 BFGS: 9918 20:48:32 -1426.437644 0.3757 BFGS: 9919 20:48:32 -1426.438220 0.3968 BFGS: 9920 20:48:32 -1426.437759 0.3740 BFGS: 9921 20:48:32 -1426.438156 0.3908 BFGS: 9922 20:48:33 -1426.437836 0.3747 BFGS: 9923 20:48:33 -1426.438188 0.3905 BFGS: 9924 20:48:33 -1426.437840 0.3751 BFGS: 9925 20:48:33 -1426.438187 0.3906 BFGS: 9926 20:48:33 -1426.437855 0.3748 BFGS: 9927 20:48:33 -1426.438231 0.3911 BFGS: 9928 20:48:34 -1426.437590 0.3724 BFGS: 9929 20:48:34 -1426.437793 0.4120 BFGS: 9930 20:48:34 -1426.438129 0.3931 BFGS: 9931 20:48:34 -1426.437012 0.3650 BFGS: 9932 20:48:34 -1426.438185 0.3908 BFGS: 9933 20:48:34 -1426.437526 0.3705 BFGS: 9934 20:48:35 -1426.437948 0.3938 BFGS: 9935 20:48:35 -1426.433643 0.3419 BFGS: 9936 20:48:35 -1426.437319 0.3736 BFGS: 9937 20:48:35 -1426.437959 0.4020 BFGS: 9938 20:48:35 -1426.437802 0.3719 BFGS: 9939 20:48:35 -1426.438124 0.3885 BFGS: 9940 20:48:36 -1426.435826 0.3533 BFGS: 9941 20:48:36 -1426.436321 0.4082 BFGS: 9942 20:48:36 -1426.436518 0.3646 BFGS: 9943 20:48:36 -1426.437574 0.4004 BFGS: 9944 20:48:36 -1426.435245 0.3490 BFGS: 9945 20:48:36 -1426.437681 0.3918 BFGS: 9946 20:48:37 -1426.434262 0.3411 BFGS: 9947 20:48:37 -1426.438472 0.3809 BFGS: 9948 20:48:37 -1426.438180 0.3720 BFGS: 9949 20:48:37 -1426.438192 0.3761 BFGS: 9950 20:48:37 -1426.438139 0.3726 BFGS: 9951 20:48:37 -1426.438273 0.3858 BFGS: 9952 20:48:38 -1426.437822 0.3677 BFGS: 9953 20:48:38 -1426.438250 0.3842 BFGS: 9954 20:48:38 -1426.437776 0.3674 BFGS: 9955 20:48:38 -1426.438133 0.3812 BFGS: 9956 20:48:38 -1426.437862 0.3712 BFGS: 9957 20:48:38 -1426.438189 0.3862 BFGS: 9958 20:48:39 -1426.437835 0.3717 BFGS: 9959 20:48:39 -1426.438265 0.3878 BFGS: 9960 20:48:39 -1426.437786 0.3713 BFGS: 9961 20:48:39 -1426.438257 0.3886 BFGS: 9962 20:48:39 -1426.437782 0.3715 BFGS: 9963 20:48:39 -1426.438219 0.3873 BFGS: 9964 20:48:40 -1426.437687 0.3732 BFGS: 9965 20:48:40 -1426.437847 0.3962 BFGS: 9966 20:48:40 -1426.433553 0.3501 BFGS: 9967 20:48:40 -1426.437765 0.4098 BFGS: 9968 20:48:40 -1426.438487 0.3858 BFGS: 9969 20:48:40 -1426.436320 0.3559 BFGS: 9970 20:48:41 -1426.436268 0.4171 BFGS: 9971 20:48:41 -1426.436578 0.3608 BFGS: 9972 20:48:41 -1426.438646 0.3812 BFGS: 9973 20:48:41 -1426.437852 0.3591 BFGS: 9974 20:48:41 -1426.438386 0.3818 BFGS: 9975 20:48:41 -1426.433879 0.3351 BFGS: 9976 20:48:42 -1426.437810 0.3694 BFGS: 9977 20:48:42 -1426.438253 0.3892 BFGS: 9978 20:48:42 -1426.434874 0.3390 BFGS: 9979 20:48:42 -1426.436907 0.3942 BFGS: 9980 20:48:42 -1426.435015 0.3475 BFGS: 9981 20:48:42 -1426.436881 0.4016 BFGS: 9982 20:48:43 -1426.435858 0.3593 BFGS: 9983 20:48:43 -1426.437388 0.3775 BFGS: 9984 20:48:43 -1426.438222 0.3989 BFGS: 9985 20:48:43 -1426.437383 0.3742 BFGS: 9986 20:48:43 -1426.438002 0.3903 BFGS: 9987 20:48:43 -1426.437815 0.3792 BFGS: 9988 20:48:44 -1426.438003 0.3912 BFGS: 9989 20:48:44 -1426.436816 0.3610 BFGS: 9990 20:48:44 -1426.438109 0.3851 BFGS: 9991 20:48:44 -1426.437993 0.3825 BFGS: 9992 20:48:44 -1426.438121 0.3857 BFGS: 9993 20:48:44 -1426.437793 0.3766 BFGS: 9994 20:48:44 -1426.438276 0.3941 BFGS: 9995 20:48:45 -1426.437869 0.3782 BFGS: 9996 20:48:45 -1426.438204 0.3931 BFGS: 9997 20:48:45 -1426.437880 0.3776 BFGS: 9998 20:48:45 -1426.438225 0.3929 BFGS: 9999 20:48:45 -1426.437764 0.3749 BFGS: 10000 20:48:45 -1426.438262 0.3938 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.28969112152050835 eV/Angstrom Maximum stress component: 0.002438741532883478 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 = [[0.4595173 0.29085851 0.40287493] [0.70914149 0.16865878 0.40287493] [0.83134122 0.5404827 0.40287493] [0.12618396 0.62419185 0.73620826] [0.37580815 0.50199212 0.73620826] [0.49800788 0.87381604 0.73620826] [0.79285063 0.95752518 0.06954159] [0.04247482 0.83532545 0.06954159] [0.16467455 0.20714937 0.06954159] [0.5404827 0.70914149 0.59712507] [0.29085851 0.83134122 0.59712507] [0.16865878 0.4595173 0.59712507] [0.20714937 0.04247482 0.93045841] [0.95752518 0.16467455 0.93045841] [0.83532545 0.79285063 0.93045841] [0.87381604 0.37580815 0.26379174] [0.62419185 0.49800788 0.26379174] [0.50199212 0.12618396 0.26379174] [0.2790279 0.07552931 0.48250705] [0.92447069 0.20349859 0.48250705] [0.79650141 0.7209721 0.48250705] [0.94569457 0.40886264 0.81584038] [0.59113736 0.53683193 0.81584038] [0.46316807 0.05430543 0.81584038] [0.61236124 0.74219598 0.14917372] [0.25780402 0.87016526 0.14917372] [0.12983474 0.38763876 0.14917372] [0.7209721 0.92447069 0.51749295] [0.07552931 0.79650141 0.51749295] [0.20349859 0.2790279 0.51749295] [0.38763876 0.25780402 0.85082628] [0.74219598 0.12983474 0.85082628] [0.87016526 0.61236124 0.85082628] [0.05430543 0.59113736 0.18415962] [0.40886264 0.46316807 0.18415962] [0.53683193 0.94569457 0.18415962] [0.87762515 0.96692427 0.86030633] [0.03307573 0.91070088 0.86030633] [0.08929912 0.12237485 0.86030633] [0.54429182 0.3002576 0.19363966] [0.6997424 0.24403422 0.19363966] [0.75596578 0.45570818 0.19363966] [0.21095849 0.63359094 0.52697299] [0.36640906 0.57736755 0.52697299] [0.42263245 0.78904151 0.52697299] [0.12237485 0.03307573 0.13969367] [0.96692427 0.08929912 0.13969367] [0.91070088 0.87762515 0.13969367] [0.78904151 0.36640906 0.47302701] [0.63359094 0.42263245 0.47302701] [0.57736755 0.21095849 0.47302701] [0.45570818 0.6997424 0.80636034] [0.3002576 0.75596578 0.80636034] [0.24403422 0.54429182 0.80636034] [0.37427079 0.03935012 0.3736973 ] [0.96064988 0.33492067 0.3736973 ] [0.66507933 0.62572921 0.3736973 ] [0.04093746 0.37268345 0.70703063] [0.62731655 0.668254 0.70703063] [0.331746 0.95906254 0.70703063] [0.70760412 0.70601678 0.04036396] [0.29398322 0.00158734 0.04036396] [0.99841266 0.29239588 0.04036396] [0.62572921 0.96064988 0.6263027 ] [0.03935012 0.66507933 0.6263027 ] [0.33492067 0.37427079 0.6263027 ] [0.29239588 0.29398322 0.95963604] [0.70601678 0.99841266 0.95963604] [0.00158734 0.70760412 0.95963604] [0.95906254 0.62731655 0.29296937] [0.37268345 0.331746 0.29296937] [0.668254 0.04093746 0.29296937] [0.24390083 0.15832631 0.59572211] [0.84167369 0.08557452 0.59572211] [0.91442548 0.75609917 0.59572211] [0.91056749 0.49165965 0.92905544] [0.50834035 0.41890785 0.92905544] [0.58109215 0.08943251 0.92905544] [0.57723416 0.82499298 0.26238877] [0.17500702 0.75224118 0.26238877] [0.24775882 0.42276584 0.26238877] [0.75609917 0.84167369 0.40427789] [0.15832631 0.91442548 0.40427789] [0.08557452 0.24390083 0.40427789] [0.42276584 0.17500702 0.73761123] [0.82499298 0.24775882 0.73761123] [0.75224118 0.57723416 0.73761123] [0.08943251 0.50834035 0.07094456] [0.49165965 0.58109215 0.07094456] [0.41890785 0.91056749 0.07094456] [0.30925769 0.35907816 0.40854588] [0.64092184 0.95017953 0.40854588] [0.04982047 0.69074231 0.40854588] [0.97592436 0.69241149 0.74187922] [0.30758851 0.28351286 0.74187922] [0.71648714 0.02407564 0.74187922] [0.64259102 0.02574483 0.07521255] [0.97425517 0.6168462 0.07521255] [0.3831538 0.35740898 0.07521255] [0.69074231 0.64092184 0.59145412] [0.35907816 0.04982047 0.59145412] [0.95017953 0.30925769 0.59145412] [0.35740898 0.97425517 0.92478745] [0.02574483 0.3831538 0.92478745] [0.6168462 0.64259102 0.92478745] [0.02407564 0.30758851 0.25812078] [0.69241149 0.71648714 0.25812078] [0.28351286 0.97592436 0.25812078] [0.44116466 0.25762021 0.53316337] [0.74237979 0.18354446 0.53316337] [0.81645554 0.55883534 0.53316337] [0.10783133 0.59095354 0.86649671] [0.40904646 0.51687779 0.86649671] [0.48312221 0.89216867 0.86649671] [0.774498 0.92428688 0.19983004] [0.07571312 0.85021112 0.19983004] [0.14978888 0.225502 0.19983004] [0.55883534 0.74237979 0.46683663] [0.25762021 0.81645554 0.46683663] [0.18354446 0.44116466 0.46683663] [0.225502 0.07571312 0.80016996] [0.92428688 0.14978888 0.80016996] [0.85021112 0.774498 0.80016996] [0.89216867 0.40904646 0.13350329] [0.59095354 0.48312221 0.13350329] [0.51687779 0.10783133 0.13350329] [0.25538751 0.14539832 0.36946277] [0.85460168 0.10998919 0.36946277] [0.89001081 0.74461249 0.36946277] [0.92205418 0.47873166 0.70279611] [0.52126834 0.44332252 0.70279611] [0.55667748 0.07794582 0.70279611] [0.58872085 0.81206499 0.03612944] [0.18793501 0.77665585 0.03612944] [0.22334415 0.41127915 0.03612944] [0.74461249 0.85460168 0.63053723] [0.14539832 0.89001081 0.63053723] [0.10998919 0.25538751 0.63053723] [0.41127915 0.18793501 0.96387056] [0.81206499 0.22334415 0.96387056] [0.77665585 0.58872085 0.96387056] [0.07794582 0.52126834 0.29720389] [0.47873166 0.55667748 0.29720389] [0.44332252 0.92205418 0.29720389] [0.52713003 0.29570402 0.47047501] [0.70429598 0.23142601 0.47047501] [0.76857399 0.47286997 0.47047501] [0.19379669 0.62903735 0.80380834] [0.37096265 0.56475934 0.80380834] [0.43524066 0.80620331 0.80380834] [0.86046336 0.96237069 0.13714168] [0.03762931 0.89809268 0.13714168] [0.10190732 0.13953664 0.13714168] [0.47286997 0.70429598 0.52952499] [0.29570402 0.76857399 0.52952499] [0.23142601 0.52713003 0.52952499] [0.13953664 0.03762931 0.86285832] [0.96237069 0.10190732 0.86285832] [0.89809268 0.86046336 0.86285832] [0.80620331 0.37096265 0.19619166] [0.62903735 0.43524066 0.19619166] [0.56475934 0.19379669 0.19619166] [0.26633875 0.04323832 0.40496659] [0.95676168 0.22310043 0.40496659] [0.77689957 0.73366125 0.40496659] [0.93300542 0.37657166 0.73829992] [0.62342834 0.55643376 0.73829992] [0.44356624 0.06699458 0.73829992] [0.59967209 0.70990499 0.07163326] [0.29009501 0.8897671 0.07163326] [0.1102329 0.40032791 0.07163326] [0.73366125 0.95676168 0.59503341] [0.04323832 0.77689957 0.59503341] [0.22310043 0.26633875 0.59503341] [0.40032791 0.29009501 0.92836674] [0.70990499 0.1102329 0.92836674] [0.8897671 0.59967209 0.92836674] [0.06699458 0.62342834 0.26170008] [0.37657166 0.44356624 0.26170008] [0.55643376 0.93300542 0.26170008] [0.33202709 0.13596045 0.55199338] [0.86403955 0.19606663 0.55199338] [0.80393337 0.66797291 0.55199338] [0.99869376 0.46929379 0.88532671] [0.53070621 0.52939997 0.88532671] [0.47060003 0.00130624 0.88532671] [0.66536042 0.80262712 0.21866004] [0.19737288 0.8627333 0.21866004] [0.1372667 0.33463958 0.21866004] [0.66797291 0.86403955 0.44800662] [0.13596045 0.80393337 0.44800662] [0.19606663 0.33202709 0.44800662] [0.33463958 0.19737288 0.78133996] [0.80262712 0.1372667 0.78133996] [0.8627333 0.66536042 0.78133996] [0.00130624 0.53070621 0.11467329] [0.46929379 0.47060003 0.11467329] [0.52939997 0.99869376 0.11467329] [0.34734982 0.28166071 0.36795885] [0.71833929 0.06568911 0.36795885] [0.93431089 0.65265018 0.36795885] [0.01401649 0.61499404 0.70129219] [0.38500596 0.39902244 0.70129219] [0.60097756 0.98598351 0.70129219] [0.68068315 0.94832738 0.03462552] [0.05167262 0.73235577 0.03462552] [0.26764423 0.31931685 0.03462552] [0.65265018 0.71833929 0.63204115] [0.28166071 0.93431089 0.63204115] [0.06568911 0.34734982 0.63204115] [0.31931685 0.05167262 0.96537448] [0.94832738 0.26764423 0.96537448] [0.73235577 0.68068315 0.96537448] [0.98598351 0.38500596 0.29870781] [0.61499404 0.60097756 0.29870781] [0.39902244 0.01401649 0.29870781]] cellpar = Cell([[13.543392632701076, -0.002392052127991264, -5.575765700559131e-17], [-6.769624738440494, 11.73011809941013, -1.8805273199859165e-16], [2.5328520421951145e-15, 5.070684762231007e-16, 20.056620033699442]]) forces = [[-0.00139003 -0.00331762 0.02524457] [ 0.00356816 0.000455 0.02524457] [-0.00217812 0.00286261 0.02524457] [-0.00139003 -0.00331762 0.02524457] [ 0.00356816 0.000455 0.02524457] [-0.00217812 0.00286261 0.02524457] [-0.00139003 -0.00331762 0.02524457] [ 0.00356816 0.000455 0.02524457] [-0.00217812 0.00286261 0.02524457] [ 0.00139003 0.00331762 -0.02524457] [-0.00356816 -0.000455 -0.02524457] [ 0.00217812 -0.00286261 -0.02524457] [ 0.00139003 0.00331762 -0.02524457] [-0.00356816 -0.000455 -0.02524457] [ 0.00217812 -0.00286261 -0.02524457] [ 0.00139003 0.00331762 -0.02524457] [-0.00356816 -0.000455 -0.02524457] [ 0.00217812 -0.00286261 -0.02524457] [ 0.00883341 0.00782824 -0.01010067] [-0.01119616 0.00373584 -0.01010067] [ 0.00236275 -0.01156408 -0.01010067] [ 0.00883341 0.00782824 -0.01010067] [-0.01119616 0.00373584 -0.01010067] [ 0.00236275 -0.01156408 -0.01010067] [ 0.00883341 0.00782824 -0.01010067] [-0.01119616 0.00373584 -0.01010067] [ 0.00236275 -0.01156408 -0.01010067] [-0.00883341 -0.00782824 0.01010067] [ 0.01119616 -0.00373584 0.01010067] [-0.00236275 0.01156408 0.01010067] [-0.00883341 -0.00782824 0.01010067] [ 0.01119616 -0.00373584 0.01010067] [-0.00236275 0.01156408 0.01010067] [-0.00883341 -0.00782824 0.01010067] [ 0.01119616 -0.00373584 0.01010067] [-0.00236275 0.01156408 0.01010067] [-0.02028569 -0.03044096 0.00722931] [ 0.03650549 -0.00234744 0.00722931] [-0.0162198 0.03278841 0.00722931] [-0.02028569 -0.03044096 0.00722931] [ 0.03650549 -0.00234744 0.00722931] [-0.0162198 0.03278841 0.00722931] [-0.02028569 -0.03044096 0.00722931] [ 0.03650549 -0.00234744 0.00722931] [-0.0162198 0.03278841 0.00722931] [ 0.02028569 0.03044096 -0.00722931] [-0.03650549 0.00234744 -0.00722931] [ 0.0162198 -0.03278841 -0.00722931] [ 0.02028569 0.03044096 -0.00722931] [-0.03650549 0.00234744 -0.00722931] [ 0.0162198 -0.03278841 -0.00722931] [ 0.02028569 0.03044096 -0.00722931] [-0.03650549 0.00234744 -0.00722931] [ 0.0162198 -0.03278841 -0.00722931] [-0.00682517 0.01553666 -0.02888712] [-0.01004256 -0.0136791 -0.02888712] [ 0.01686773 -0.00185756 -0.02888712] [-0.00682517 0.01553666 -0.02888712] [-0.01004256 -0.0136791 -0.02888712] [ 0.01686773 -0.00185756 -0.02888712] [-0.00682517 0.01553666 -0.02888712] [-0.01004256 -0.0136791 -0.02888712] [ 0.01686773 -0.00185756 -0.02888712] [ 0.00682517 -0.01553666 0.02888712] [ 0.01004256 0.0136791 0.02888712] [-0.01686773 0.00185756 0.02888712] [ 0.00682517 -0.01553666 0.02888712] [ 0.01004256 0.0136791 0.02888712] [-0.01686773 0.00185756 0.02888712] [ 0.00682517 -0.01553666 0.02888712] [ 0.01004256 0.0136791 0.02888712] [-0.01686773 0.00185756 0.02888712] [-0.00874005 0.02991926 -0.00603754] [-0.02154081 -0.02252873 -0.00603754] [ 0.03028086 -0.00739052 -0.00603754] [-0.00874005 0.02991926 -0.00603754] [-0.02154081 -0.02252873 -0.00603754] [ 0.03028086 -0.00739052 -0.00603754] [-0.00874005 0.02991926 -0.00603754] [-0.02154081 -0.02252873 -0.00603754] [ 0.03028086 -0.00739052 -0.00603754] [ 0.00874005 -0.02991926 0.00603754] [ 0.02154081 0.02252873 0.00603754] [-0.03028086 0.00739052 0.00603754] [ 0.00874005 -0.02991926 0.00603754] [ 0.02154081 0.02252873 0.00603754] [-0.03028086 0.00739052 0.00603754] [ 0.00874005 -0.02991926 0.00603754] [ 0.02154081 0.02252873 0.00603754] [-0.03028086 0.00739052 0.00603754] [-0.01111864 -0.01514499 0.00794951] [ 0.01867526 -0.00205653 0.00794951] [-0.00755662 0.01720151 0.00794951] [-0.01111864 -0.01514499 0.00794951] [ 0.01867526 -0.00205653 0.00794951] [-0.00755662 0.01720151 0.00794951] [-0.01111864 -0.01514499 0.00794951] [ 0.01867526 -0.00205653 0.00794951] [-0.00755662 0.01720151 0.00794951] [ 0.01111864 0.01514499 -0.00794951] [-0.01867526 0.00205653 -0.00794951] [ 0.00755662 -0.01720151 -0.00794951] [ 0.01111864 0.01514499 -0.00794951] [-0.01867526 0.00205653 -0.00794951] [ 0.00755662 -0.01720151 -0.00794951] [ 0.01111864 0.01514499 -0.00794951] [-0.01867526 0.00205653 -0.00794951] [ 0.00755662 -0.01720151 -0.00794951] [ 0.02509148 0.023789 -0.00768612] [-0.03314761 0.00983536 -0.00768612] [ 0.00805614 -0.03362436 -0.00768612] [ 0.02509148 0.023789 -0.00768612] [-0.03314761 0.00983536 -0.00768612] [ 0.00805614 -0.03362436 -0.00768612] [ 0.02509148 0.023789 -0.00768612] [-0.03314761 0.00983536 -0.00768612] [ 0.00805614 -0.03362436 -0.00768612] [-0.02509148 -0.023789 0.00768612] [ 0.03314761 -0.00983536 0.00768612] [-0.00805614 0.03362436 0.00768612] [-0.02509148 -0.023789 0.00768612] [ 0.03314761 -0.00983536 0.00768612] [-0.00805614 0.03362436 0.00768612] [-0.02509148 -0.023789 0.00768612] [ 0.03314761 -0.00983536 0.00768612] [-0.00805614 0.03362436 0.00768612] [ 0.02168098 0.00869238 0.00474915] [-0.01836831 0.01443009 0.00474915] [-0.00331267 -0.02312247 0.00474915] [ 0.02168098 0.00869238 0.00474915] [-0.01836831 0.01443009 0.00474915] [-0.00331267 -0.02312247 0.00474915] [ 0.02168098 0.00869238 0.00474915] [-0.01836831 0.01443009 0.00474915] [-0.00331267 -0.02312247 0.00474915] [-0.02168098 -0.00869238 -0.00474915] [ 0.01836831 -0.01443009 -0.00474915] [ 0.00331267 0.02312247 -0.00474915] [-0.02168098 -0.00869238 -0.00474915] [ 0.01836831 -0.01443009 -0.00474915] [ 0.00331267 0.02312247 -0.00474915] [-0.02168098 -0.00869238 -0.00474915] [ 0.01836831 -0.01443009 -0.00474915] [ 0.00331267 0.02312247 -0.00474915] [ 0.024432 0.08004695 -0.12702163] [-0.08153869 -0.01886475 -0.12702163] [ 0.05710669 -0.0611822 -0.12702163] [ 0.024432 0.08004695 -0.12702163] [-0.08153869 -0.01886475 -0.12702163] [ 0.05710669 -0.0611822 -0.12702163] [ 0.024432 0.08004695 -0.12702163] [-0.08153869 -0.01886475 -0.12702163] [ 0.05710669 -0.0611822 -0.12702163] [-0.024432 -0.08004695 0.12702163] [ 0.08153869 0.01886475 0.12702163] [-0.05710669 0.0611822 0.12702163] [-0.024432 -0.08004695 0.12702163] [ 0.08153869 0.01886475 0.12702163] [-0.05710669 0.0611822 0.12702163] [-0.024432 -0.08004695 0.12702163] [ 0.08153869 0.01886475 0.12702163] [-0.05710669 0.0611822 0.12702163] [-0.22840524 0.18377277 0.20876515] [-0.04494927 -0.28969112 0.20876515] [ 0.2733545 0.10591835 0.20876515] [-0.22840524 0.18377277 0.20876515] [-0.04494927 -0.28969112 0.20876515] [ 0.2733545 0.10591835 0.20876515] [-0.22840524 0.18377277 0.20876515] [-0.04494927 -0.28969112 0.20876515] [ 0.2733545 0.10591835 0.20876515] [ 0.22840524 -0.18377277 -0.20876515] [ 0.04494927 0.28969112 -0.20876515] [-0.2733545 -0.10591835 -0.20876515] [ 0.22840524 -0.18377277 -0.20876515] [ 0.04494927 0.28969112 -0.20876515] [-0.2733545 -0.10591835 -0.20876515] [ 0.22840524 -0.18377277 -0.20876515] [ 0.04494927 0.28969112 -0.20876515] [-0.2733545 -0.10591835 -0.20876515] [-0.01420696 -0.19390163 0.06234308] [ 0.17502722 0.08464722 0.06234308] [-0.16082025 0.1092544 0.06234308] [-0.01420696 -0.19390163 0.06234308] [ 0.17502722 0.08464722 0.06234308] [-0.16082025 0.1092544 0.06234308] [-0.01420696 -0.19390163 0.06234308] [ 0.17502722 0.08464722 0.06234308] [-0.16082025 0.1092544 0.06234308] [ 0.01420696 0.19390163 -0.06234308] [-0.17502722 -0.08464722 -0.06234308] [ 0.16082025 -0.1092544 -0.06234308] [ 0.01420696 0.19390163 -0.06234308] [-0.17502722 -0.08464722 -0.06234308] [ 0.16082025 -0.1092544 -0.06234308] [ 0.01420696 0.19390163 -0.06234308] [-0.17502722 -0.08464722 -0.06234308] [ 0.16082025 -0.1092544 -0.06234308] [ 0.08889476 -0.27016928 0.27394145] [ 0.18952608 0.21206976 0.27394145] [-0.27842084 0.05809952 0.27394145] [ 0.08889476 -0.27016928 0.27394145] [ 0.18952608 0.21206976 0.27394145] [-0.27842084 0.05809952 0.27394145] [ 0.08889476 -0.27016928 0.27394145] [ 0.18952608 0.21206976 0.27394145] [-0.27842084 0.05809952 0.27394145] [-0.08889476 0.27016928 -0.27394145] [-0.18952608 -0.21206976 -0.27394145] [ 0.27842084 -0.05809952 -0.27394145] [-0.08889476 0.27016928 -0.27394145] [-0.18952608 -0.21206976 -0.27394145] [ 0.27842084 -0.05809952 -0.27394145] [-0.08889476 0.27016928 -0.27394145] [-0.18952608 -0.21206976 -0.27394145] [ 0.27842084 -0.05809952 -0.27394145]] stress = [ 1.53686152e-03 1.53686152e-03 -2.43874153e-03 3.52807817e-18 1.04745161e-18 -3.77047846e-18] energy per atom = -6.50786774082398 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0