element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP72_19_12a_6a Parameter names: ['a', 'b/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', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0727', '1.6674946', '5.2980464', '0.42776472', '0.51303171', '0.13880112', '0.7465419', '0.78991647', '0.99019169', '0.58109236', '0.27203114', '0.98848835', '0.25001061', '0.80218774', '0.1567423', '0.081871688', '0.28801345', '0.15577575', '0.7502916', '0.72465419', '0.17570378', '0.58125593', '0.23776397', '0.17769426', '0.079133833', '0.77053897', '0.24965915', '0.58559843', '0.75533133', '0.08298266', '0.43664557', '0.25668885', '0.083282844', '0.42203639', '0.99926925', '0.028243763', '0.92878865', '0.013227504', '0.19473675', '0.38331567', '0.32397558', '0.13874358', '0.50198881', '0.69863408', '0.13856061', '0.38216819', '0.18877492', '0.027958666', '0.49884693', '0.81388649', '0.027767323', '0.88262023', '0.20211739', '0.19469832', '0.0021393339', '0.82749302', '0.19418797'] 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', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.42776472 0.51303171 0.13880112] [0.7465419 0.78991647 0.99019169] [0.58109236 0.27203114 0.98848835] [0.25001061 0.80218774 0.1567423 ] [0.08187169 0.28801345 0.15577575] [0.7502916 0.72465419 0.17570378] [0.58125593 0.23776397 0.17769426] [0.07913383 0.77053897 0.24965915] [0.58559843 0.75533133 0.08298266] [0.43664557 0.25668885 0.08328284] [0.42203639 0.99926925 0.02824376] [0.92878865 0.0132275 0.19473675] [0.38331567 0.32397558 0.13874358] [0.50198881 0.69863408 0.13856061] [0.38216819 0.18877492 0.02795867] [0.49884693 0.81388649 0.02776732] [0.88262023 0.20211739 0.19469832] [0.00213933 0.82749302 0.19418797]] spacegroup = 19 cell = [[5.0727, 0, 0], [0, 8.4587, 0], [0, 0, 26.8754]] ========================================= Step Time Energy fmax BFGS: 0 16:18:40 -474.916250 1.0422 BFGS: 1 16:18:40 -475.090039 0.4083 BFGS: 2 16:18:40 -475.152441 0.5203 BFGS: 3 16:18:40 -475.238987 0.5173 BFGS: 4 16:18:40 -475.296133 0.3752 BFGS: 5 16:18:41 -475.345975 0.3748 BFGS: 6 16:18:41 -475.388864 0.3511 BFGS: 7 16:18:41 -475.432685 0.3274 BFGS: 8 16:18:41 -475.480542 0.2961 BFGS: 9 16:18:41 -475.526338 0.2779 BFGS: 10 16:18:41 -475.569608 0.2627 BFGS: 11 16:18:41 -475.613950 0.2568 BFGS: 12 16:18:41 -475.658630 0.2644 BFGS: 13 16:18:41 -475.700855 0.2507 BFGS: 14 16:18:42 -475.738039 0.2317 BFGS: 15 16:18:42 -475.770080 0.2702 BFGS: 16 16:18:42 -475.801829 0.2226 BFGS: 17 16:18:42 -475.833539 0.2528 BFGS: 18 16:18:42 -475.866669 0.2722 BFGS: 19 16:18:42 -475.900076 0.2283 BFGS: 20 16:18:42 -475.932270 0.2251 BFGS: 21 16:18:42 -475.965799 0.2422 BFGS: 22 16:18:42 -475.998742 0.2551 BFGS: 23 16:18:43 -476.030457 0.2666 BFGS: 24 16:18:43 -476.061060 0.2869 BFGS: 25 16:18:43 -476.094055 0.2719 BFGS: 26 16:18:43 -476.127805 0.2666 BFGS: 27 16:18:43 -476.160086 0.2548 BFGS: 28 16:18:43 -476.192143 0.2388 BFGS: 29 16:18:43 -476.225083 0.2406 BFGS: 30 16:18:43 -476.257864 0.2160 BFGS: 31 16:18:44 -476.287468 0.3035 BFGS: 32 16:18:44 -476.315171 0.3222 BFGS: 33 16:18:44 -476.339181 0.2028 BFGS: 34 16:18:44 -476.363183 0.1970 BFGS: 35 16:18:44 -476.386233 0.2087 BFGS: 36 16:18:44 -476.409795 0.2490 BFGS: 37 16:18:44 -476.431674 0.3104 BFGS: 38 16:18:44 -476.455834 0.3345 BFGS: 39 16:18:44 -476.483126 0.2883 BFGS: 40 16:18:45 -476.512522 0.2813 BFGS: 41 16:18:45 -476.542112 0.3012 BFGS: 42 16:18:45 -476.570467 0.3095 BFGS: 43 16:18:45 -476.597227 0.3083 BFGS: 44 16:18:45 -476.622500 0.3021 BFGS: 45 16:18:45 -476.646192 0.2904 BFGS: 46 16:18:45 -476.668542 0.2750 BFGS: 47 16:18:45 -476.689284 0.2561 BFGS: 48 16:18:46 -476.708776 0.2359 BFGS: 49 16:18:46 -476.726619 0.2129 BFGS: 50 16:18:46 -476.743359 0.1972 BFGS: 51 16:18:46 -476.757878 0.1799 BFGS: 52 16:18:46 -476.772560 0.1787 BFGS: 53 16:18:46 -476.786632 0.1630 BFGS: 54 16:18:46 -476.799154 0.1374 BFGS: 55 16:18:46 -476.811098 0.1473 BFGS: 56 16:18:46 -476.822839 0.1204 BFGS: 57 16:18:46 -476.834010 0.1212 BFGS: 58 16:18:46 -476.843513 0.1197 BFGS: 59 16:18:46 -476.852521 0.1287 BFGS: 60 16:18:47 -476.861254 0.1382 BFGS: 61 16:18:47 -476.870082 0.1453 BFGS: 62 16:18:47 -476.879148 0.1507 BFGS: 63 16:18:47 -476.889034 0.1648 BFGS: 64 16:18:47 -476.899409 0.1927 BFGS: 65 16:18:47 -476.910842 0.2142 BFGS: 66 16:18:47 -476.922962 0.2309 BFGS: 67 16:18:47 -476.936621 0.2404 BFGS: 68 16:18:47 -476.951741 0.3428 BFGS: 69 16:18:47 -476.966156 0.3231 BFGS: 70 16:18:48 -476.979678 0.3434 BFGS: 71 16:18:48 -476.996436 0.1715 BFGS: 72 16:18:48 -477.006906 0.1544 BFGS: 73 16:18:48 -477.020808 0.2627 BFGS: 74 16:18:48 -477.033940 0.2902 BFGS: 75 16:18:48 -477.044289 0.2706 BFGS: 76 16:18:48 -477.055074 0.1982 BFGS: 77 16:18:48 -477.062581 0.1877 BFGS: 78 16:18:48 -477.070253 0.1684 BFGS: 79 16:18:48 -477.077205 0.1572 BFGS: 80 16:18:49 -477.083560 0.1261 BFGS: 81 16:18:49 -477.088642 0.1741 BFGS: 82 16:18:49 -477.094055 0.3173 BFGS: 83 16:18:49 -477.098957 0.5049 BFGS: 84 16:18:49 -477.106027 0.8278 BFGS: 85 16:18:49 -477.109927 1.1279 BFGS: 86 16:18:49 -477.116257 0.8170 BFGS: 87 16:18:50 -477.126833 0.5357 BFGS: 88 16:18:50 -477.129826 0.5844 BFGS: 89 16:18:50 -477.133426 1.1297 BFGS: 90 16:18:50 -477.139419 1.2711 BFGS: 91 16:18:50 -477.150805 1.2721 BFGS: 92 16:18:51 -477.158198 1.1955 BFGS: 93 16:18:51 -477.162733 1.0686 BFGS: 94 16:18:51 -477.167126 0.9826 BFGS: 95 16:18:51 -477.172171 0.8729 BFGS: 96 16:18:52 -477.184123 0.7724 BFGS: 97 16:18:52 -477.157449 6.5258 BFGS: 98 16:18:52 -477.191057 0.8904 BFGS: 99 16:18:52 -477.202191 1.0899 BFGS: 100 16:18:52 -473.834663 44.9829 BFGS: 101 16:18:53 -477.211263 1.1957 BFGS: 102 16:18:53 -477.218200 1.2167 BFGS: 103 16:18:53 -473.737034 37.8131 BFGS: 104 16:18:53 -477.228425 1.2399 BFGS: 105 16:18:53 -477.236593 1.1391 BFGS: 106 16:18:53 -476.990784 15.4922 BFGS: 107 16:18:54 -477.246069 0.9389 BFGS: 108 16:18:54 -477.251572 0.8941 BFGS: 109 16:18:54 -477.252779 2.1348 BFGS: 110 16:18:54 -477.261194 0.8883 BFGS: 111 16:18:54 -477.263202 0.8751 BFGS: 112 16:18:54 -477.270387 0.8012 BFGS: 113 16:18:55 -477.276207 0.7514 BFGS: 114 16:18:55 -477.278641 0.6906 BFGS: 115 16:18:55 -477.285232 0.5477 BFGS: 116 16:18:55 -477.289495 0.5276 BFGS: 117 16:18:55 -477.292736 0.4835 BFGS: 118 16:18:55 -477.295629 0.5745 BFGS: 119 16:18:56 -477.303530 0.7997 BFGS: 120 16:18:56 -477.307751 0.8951 BFGS: 121 16:18:56 -477.311449 0.9689 BFGS: 122 16:18:56 -477.314333 1.0189 BFGS: 123 16:18:57 -477.316090 1.0084 BFGS: 124 16:18:57 -477.316740 0.9655 BFGS: 125 16:18:57 -477.317921 0.9707 BFGS: 126 16:18:57 -477.320381 1.0057 BFGS: 127 16:18:57 -477.321964 1.0372 BFGS: 128 16:18:58 -477.325019 1.0746 BFGS: 129 16:18:58 -477.327112 1.0739 BFGS: 130 16:18:58 -477.328924 1.0280 BFGS: 131 16:18:58 -477.330079 0.9577 BFGS: 132 16:18:59 -477.331027 0.8738 BFGS: 133 16:18:59 -477.332096 0.8105 BFGS: 134 16:18:59 -477.334118 0.7798 BFGS: 135 16:18:59 -477.337538 0.8246 BFGS: 136 16:18:59 -477.340899 0.8160 BFGS: 137 16:19:00 -477.349697 0.7891 BFGS: 138 16:19:00 -477.355164 0.7929 BFGS: 139 16:19:00 -477.358936 0.7397 BFGS: 140 16:19:00 -477.363120 0.6408 BFGS: 141 16:19:00 -477.363519 0.5729 BFGS: 142 16:19:01 -477.365328 0.5397 BFGS: 143 16:19:01 -477.362615 0.5655 BFGS: 144 16:19:01 -477.366612 0.6065 BFGS: 145 16:19:01 -477.371956 0.7260 BFGS: 146 16:19:01 -477.374750 0.7319 BFGS: 147 16:19:02 -477.376050 0.7010 BFGS: 148 16:19:02 -477.377184 0.6574 BFGS: 149 16:19:02 -477.378112 0.6495 BFGS: 150 16:19:02 -477.380929 0.6608 BFGS: 151 16:19:02 -477.384576 0.7033 BFGS: 152 16:19:02 -477.385720 0.8071 BFGS: 153 16:19:03 -477.394332 0.7332 BFGS: 154 16:19:03 -477.397305 0.6956 BFGS: 155 16:19:03 -477.403701 0.6383 BFGS: 156 16:19:03 -477.408866 0.5422 BFGS: 157 16:19:03 -477.413364 0.4241 BFGS: 158 16:19:03 -477.414010 0.3656 BFGS: 159 16:19:03 -477.411703 0.3265 BFGS: 160 16:19:04 -477.417584 0.3163 BFGS: 161 16:19:04 -477.423394 0.3599 BFGS: 162 16:19:04 -477.425596 0.3669 BFGS: 163 16:19:04 -477.427726 0.3259 BFGS: 164 16:19:04 -477.428949 0.2791 BFGS: 165 16:19:04 -477.431708 0.2065 BFGS: 166 16:19:05 -477.430557 0.1893 BFGS: 167 16:19:05 -477.432621 0.2135 BFGS: 168 16:19:05 -477.436020 0.2527 BFGS: 169 16:19:05 -477.438490 0.3486 BFGS: 170 16:19:05 -477.441265 0.3490 BFGS: 171 16:19:05 -477.441694 0.3345 BFGS: 172 16:19:06 -477.445313 0.2893 BFGS: 173 16:19:06 -477.444906 0.2507 BFGS: 174 16:19:06 -477.446414 0.2974 BFGS: 175 16:19:06 -477.449671 0.2388 BFGS: 176 16:19:06 -477.455686 0.2133 BFGS: 177 16:19:06 -477.463229 0.2634 BFGS: 178 16:19:06 -477.469476 0.4054 BFGS: 179 16:19:07 -477.475976 0.6229 BFGS: 180 16:19:07 -477.486629 0.8612 BFGS: 181 16:19:07 -477.484364 0.7820 BFGS: 182 16:19:07 -477.497402 0.6231 BFGS: 183 16:19:07 -477.501782 0.5898 BFGS: 184 16:19:07 -477.504626 0.2076 BFGS: 185 16:19:07 -477.505806 0.3120 BFGS: 186 16:19:07 -477.508632 0.8607 BFGS: 187 16:19:07 -470.245622 92.7559 BFGS: 188 16:19:08 -477.518827 0.5248 BFGS: 189 16:19:08 -477.515272 0.7251 BFGS: 190 16:19:08 -477.520427 0.6760 BFGS: 191 16:19:08 -477.526021 0.6897 BFGS: 192 16:19:08 -477.528728 0.6168 BFGS: 193 16:19:08 -477.528493 0.3295 BFGS: 194 16:19:08 -477.533085 0.2336 BFGS: 195 16:19:08 -477.539039 0.2506 BFGS: 196 16:19:09 -477.541818 0.2857 BFGS: 197 16:19:09 -477.543227 0.3095 BFGS: 198 16:19:09 -477.543987 0.3660 BFGS: 199 16:19:09 -477.545635 0.2650 BFGS: 200 16:19:09 -477.547253 0.2519 BFGS: 201 16:19:09 -477.548295 0.3020 BFGS: 202 16:19:09 -477.551138 0.2541 BFGS: 203 16:19:09 -477.552859 0.3277 BFGS: 204 16:19:10 -477.554025 0.2852 BFGS: 205 16:19:10 -477.554211 0.2786 BFGS: 206 16:19:10 -477.554940 0.2759 BFGS: 207 16:19:10 -477.554846 0.2830 BFGS: 208 16:19:10 -477.555540 0.2827 BFGS: 209 16:19:10 -477.555562 0.2937 BFGS: 210 16:19:11 -477.556148 0.2776 BFGS: 211 16:19:11 -477.556372 0.2748 BFGS: 212 16:19:11 -477.556774 0.2455 BFGS: 213 16:19:11 -477.556983 0.2318 BFGS: 214 16:19:11 -477.557326 0.2073 BFGS: 215 16:19:11 -477.557450 0.1982 BFGS: 216 16:19:12 -477.557602 0.1995 BFGS: 217 16:19:12 -477.557429 0.2174 BFGS: 218 16:19:12 -477.557412 0.2355 BFGS: 219 16:19:12 -477.557202 0.2577 BFGS: 220 16:19:13 -477.557242 0.2854 BFGS: 221 16:19:13 -477.557210 0.3009 BFGS: 222 16:19:13 -477.557531 0.3109 BFGS: 223 16:19:13 -477.552690 0.3536 BFGS: 224 16:19:13 -477.557677 0.2971 BFGS: 225 16:19:13 -477.557558 0.3057 BFGS: 226 16:19:13 -477.557652 0.2929 BFGS: 227 16:19:13 -477.557561 0.3066 BFGS: 228 16:19:14 -477.557826 0.3280 BFGS: 229 16:19:14 -477.558270 0.3388 BFGS: 230 16:19:14 -477.559095 0.3415 BFGS: 231 16:19:14 -477.559759 0.3354 BFGS: 232 16:19:14 -477.560284 0.3277 BFGS: 233 16:19:15 -477.560584 0.3220 BFGS: 234 16:19:15 -477.560805 0.3190 BFGS: 235 16:19:15 -477.560881 0.3185 BFGS: 236 16:19:15 -477.560805 0.3208 BFGS: 237 16:19:15 -477.560592 0.3235 BFGS: 238 16:19:15 -477.560374 0.3253 BFGS: 239 16:19:15 -477.560139 0.3257 BFGS: 240 16:19:16 -477.559953 0.3246 BFGS: 241 16:19:16 -477.559867 0.3226 BFGS: 242 16:19:16 -477.559903 0.3213 BFGS: 243 16:19:16 -477.559967 0.3213 BFGS: 244 16:19:16 -477.560017 0.3224 BFGS: 245 16:19:16 -477.559949 0.3246 BFGS: 246 16:19:17 -477.559734 0.3267 BFGS: 247 16:19:17 -477.559384 0.3276 BFGS: 248 16:19:17 -477.559001 0.3263 BFGS: 249 16:19:17 -477.558703 0.3227 BFGS: 250 16:19:17 -477.555646 0.2982 BFGS: 251 16:19:17 -477.558576 0.3136 BFGS: 252 16:19:18 -477.558865 0.3140 BFGS: 253 16:19:18 -477.560706 0.3066 BFGS: 254 16:19:18 -477.561311 0.3053 BFGS: 255 16:19:18 -477.562022 0.3003 BFGS: 256 16:19:19 -477.562002 0.3043 BFGS: 257 16:19:19 -477.561932 0.3065 BFGS: 258 16:19:19 -477.561740 0.3129 BFGS: 259 16:19:19 -477.561689 0.3171 BFGS: 260 16:19:19 -477.561659 0.3226 BFGS: 261 16:19:19 -477.561966 0.3172 BFGS: 262 16:19:19 -477.562129 0.3135 BFGS: 263 16:19:20 -477.562387 0.3057 BFGS: 264 16:19:20 -477.562529 0.2994 BFGS: 265 16:19:20 -477.562702 0.2920 BFGS: 266 16:19:20 -477.562704 0.2895 BFGS: 267 16:19:20 -477.562777 0.2880 BFGS: 268 16:19:20 -477.562826 0.2894 BFGS: 269 16:19:20 -477.563052 0.2893 BFGS: 270 16:19:20 -477.563272 0.2902 BFGS: 271 16:19:20 -477.563590 0.2892 BFGS: 272 16:19:21 -477.563815 0.2904 BFGS: 273 16:19:21 -477.563996 0.2912 BFGS: 274 16:19:21 -477.563934 0.2950 BFGS: 275 16:19:21 -477.563905 0.2960 BFGS: 276 16:19:21 -477.563844 0.2974 BFGS: 277 16:19:22 -477.563926 0.2954 BFGS: 278 16:19:22 -477.564036 0.2927 BFGS: 279 16:19:22 -477.564226 0.2879 BFGS: 280 16:19:22 -477.564374 0.2832 BFGS: 281 16:19:23 -477.564525 0.2772 BFGS: 282 16:19:23 -477.564596 0.2710 BFGS: 283 16:19:23 -477.564567 0.2656 BFGS: 284 16:19:23 -477.564439 0.2618 BFGS: 285 16:19:23 -477.564288 0.2573 BFGS: 286 16:19:24 -477.564236 0.2453 BFGS: 287 16:19:24 -477.564501 0.2128 BFGS: 288 16:19:24 -477.565264 0.1504 BFGS: 289 16:19:24 -477.566237 0.0815 BFGS: 290 16:19:25 -477.566711 0.0232 BFGS: 291 16:19:25 -477.566881 0.0538 BFGS: 292 16:19:25 -477.566378 0.0168 BFGS: 293 16:19:25 -477.566098 0.0097 BFGS: 294 16:19:25 -477.565806 0.0037 BFGS: 295 16:19:26 -477.565807 0.0030 BFGS: 296 16:19:26 -477.565790 0.0029 BFGS: 297 16:19:26 -477.565794 0.0030 BFGS: 298 16:19:26 -477.565794 0.0033 BFGS: 299 16:19:26 -477.565793 0.0035 BFGS: 300 16:19:26 -477.565788 0.0037 BFGS: 301 16:19:27 -477.565777 0.0038 BFGS: 302 16:19:27 -477.565753 0.0041 BFGS: 303 16:19:27 -477.565716 0.0044 BFGS: 304 16:19:27 -477.565685 0.0029 BFGS: 305 16:19:27 -477.565682 0.0010 BFGS: 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16:39:00 -477.565696 0.0000 BFGS: 9968 16:39:00 -477.565696 0.0000 BFGS: 9969 16:39:00 -477.565696 0.0000 BFGS: 9970 16:39:00 -477.565696 0.0000 BFGS: 9971 16:39:00 -477.565696 0.0000 BFGS: 9972 16:39:00 -477.565696 0.0000 BFGS: 9973 16:39:00 -477.565696 0.0000 BFGS: 9974 16:39:00 -477.565696 0.0000 BFGS: 9975 16:39:00 -477.565696 0.0000 BFGS: 9976 16:39:00 -477.565696 0.0000 BFGS: 9977 16:39:00 -477.565696 0.0000 BFGS: 9978 16:39:00 -477.565696 0.0000 BFGS: 9979 16:39:01 -477.565696 0.0000 BFGS: 9980 16:39:01 -477.565696 0.0000 BFGS: 9981 16:39:01 -477.565696 0.0000 BFGS: 9982 16:39:01 -477.565696 0.0000 BFGS: 9983 16:39:01 -477.565696 0.0000 BFGS: 9984 16:39:01 -477.565696 0.0000 BFGS: 9985 16:39:01 -477.565696 0.0000 BFGS: 9986 16:39:01 -477.565696 0.0000 BFGS: 9987 16:39:01 -477.565696 0.0000 BFGS: 9988 16:39:01 -477.565696 0.0000 BFGS: 9989 16:39:01 -477.565696 0.0000 BFGS: 9990 16:39:01 -477.565696 0.0000 BFGS: 9991 16:39:02 -477.565696 0.0000 BFGS: 9992 16:39:02 -477.565696 0.0000 BFGS: 9993 16:39:02 -477.565696 0.0000 BFGS: 9994 16:39:02 -477.565696 0.0000 BFGS: 9995 16:39:02 -477.565696 0.0000 BFGS: 9996 16:39:02 -477.565696 0.0000 BFGS: 9997 16:39:02 -477.565696 0.0000 BFGS: 9998 16:39:02 -477.565696 0.0000 BFGS: 9999 16:39:02 -477.565696 0.0000 BFGS: 10000 16:39:02 -477.565696 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.430929957503279e-07 eV/Angstrom Maximum stress component: 5.165145850844187e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.66939463e-01 4.99807667e-01 1.40249765e-01] [2.33060537e-01 5.00192333e-01 6.40249765e-01] [7.33060537e-01 9.99807667e-01 3.59750235e-01] [7.66939463e-01 1.92332763e-04 8.59750235e-01] [5.83014837e-01 7.23692965e-01 9.81974151e-01] [9.16985163e-01 2.76307035e-01 4.81974151e-01] [4.16985163e-01 2.23692965e-01 5.18025849e-01] [8.30148371e-02 7.76307035e-01 1.80258491e-02] [6.06727915e-01 2.71170947e-01 9.83405801e-01] [8.93272085e-01 7.28829053e-01 4.83405801e-01] [3.93272085e-01 7.71170947e-01 5.16594199e-01] [1.06727915e-01 2.28829053e-01 1.65941993e-02] [9.19347847e-02 8.03867419e-01 1.47323474e-01] [4.08065215e-01 1.96132581e-01 6.47323474e-01] [9.08065215e-01 3.03867419e-01 3.52676526e-01] [5.91934785e-01 6.96132581e-01 8.52676526e-01] [1.59742498e-01 1.96470477e-01 1.59074717e-01] [3.40257502e-01 8.03529523e-01 6.59074717e-01] [8.40257502e-01 6.96470477e-01 3.40925283e-01] [6.59742498e-01 3.03529523e-01 8.40925283e-01] [5.89973938e-01 7.27261777e-01 1.79633710e-01] [9.10026062e-01 2.72738223e-01 6.79633710e-01] [4.10026062e-01 2.27261777e-01 3.20366290e-01] [8.99739383e-02 7.72738223e-01 8.20366290e-01] [6.58670520e-01 3.17842273e-01 1.80385665e-01] [8.41329480e-01 6.82157727e-01 6.80385665e-01] [3.41329480e-01 8.17842273e-01 3.19614335e-01] [1.58670520e-01 1.82157727e-01 8.19614335e-01] [9.95909084e-01 7.52657139e-01 2.45748779e-01] [5.04090916e-01 2.47342861e-01 7.45748779e-01] [4.09091631e-03 2.52657139e-01 2.54251221e-01] [4.95909084e-01 7.47342861e-01 7.54251221e-01] [4.95601431e-01 7.18759167e-01 8.12971760e-02] [4.39856939e-03 2.81240833e-01 5.81297176e-01] [5.04398569e-01 2.18759167e-01 4.18702824e-01] [9.95601431e-01 7.81240833e-01 9.18702824e-01] [5.06809671e-01 2.69711779e-01 8.42204860e-02] [9.93190329e-01 7.30288221e-01 5.84220486e-01] [4.93190329e-01 7.69711779e-01 4.15779514e-01] [6.80967111e-03 2.30288221e-01 9.15779514e-01] [4.76363899e-01 9.97041038e-01 3.05985784e-02] [2.36361008e-02 2.95896242e-03 5.30598578e-01] [5.23636101e-01 4.97041038e-01 4.69401422e-01] [9.76363899e-01 5.02958962e-01 9.69401422e-01] [7.87401098e-01 1.30769889e-02 2.00379392e-01] [7.12598902e-01 9.86923011e-01 7.00379392e-01] [2.12598902e-01 5.13076989e-01 2.99620608e-01] [2.87401098e-01 4.86923011e-01 7.99620608e-01] [4.00334427e-01 3.18634369e-01 1.41570737e-01] [9.96655727e-02 6.81365631e-01 6.41570737e-01] [5.99665573e-01 8.18634369e-01 3.58429263e-01] [9.00334427e-01 1.81365631e-01 8.58429263e-01] [3.56137792e-01 6.89350737e-01 1.36572729e-01] [1.43862208e-01 3.10649263e-01 6.36572729e-01] [6.43862208e-01 1.89350737e-01 3.63427271e-01] [8.56137792e-01 8.10649263e-01 8.63427271e-01] [4.26825276e-01 1.90244772e-01 2.90228126e-02] [7.31747236e-02 8.09755228e-01 5.29022813e-01] [5.73174724e-01 6.90244772e-01 4.70977187e-01] [9.26825276e-01 3.09755228e-01 9.70977187e-01] [4.08680250e-01 8.05187213e-01 2.83546745e-02] [9.13197495e-02 1.94812787e-01 5.28354674e-01] [5.91319750e-01 3.05187213e-01 4.71645326e-01] [9.08680250e-01 6.94812787e-01 9.71645326e-01] [9.00545886e-01 1.97267930e-01 1.97835104e-01] [5.99454114e-01 8.02732070e-01 6.97835104e-01] [9.94541137e-02 6.97267930e-01 3.02164896e-01] [4.00545886e-01 3.02732070e-01 8.02164896e-01] [8.69902446e-01 8.24855695e-01 1.93204009e-01] [6.30097554e-01 1.75144305e-01 6.93204009e-01] [1.30097554e-01 3.24855695e-01 3.06795991e-01] [3.69902446e-01 6.75144305e-01 8.06795991e-01]] cellpar = Cell([4.7789619255603455, 8.182981568272904, 25.66276242797135]) forces = [[-3.39112133e-08 2.15320199e-07 -1.53241237e-08] [ 3.39112133e-08 -2.15320199e-07 -1.53241237e-08] [ 3.39112133e-08 2.15320199e-07 1.53241237e-08] [-3.39112133e-08 -2.15320199e-07 1.53241237e-08] [ 2.01351388e-07 1.16356714e-07 2.27446400e-07] [-2.01351388e-07 -1.16356714e-07 2.27446400e-07] [-2.01351388e-07 1.16356714e-07 -2.27446400e-07] [ 2.01351388e-07 -1.16356714e-07 -2.27446400e-07] [ 1.19114534e-07 -5.84102496e-08 1.65101152e-07] [-1.19114534e-07 5.84102496e-08 1.65101152e-07] [-1.19114534e-07 -5.84102496e-08 -1.65101152e-07] [ 1.19114534e-07 5.84102496e-08 -1.65101152e-07] [ 4.43926126e-07 6.25455111e-08 -6.43092996e-07] [-4.43926126e-07 -6.25455111e-08 -6.43092996e-07] [-4.43926126e-07 6.25455111e-08 6.43092996e-07] [ 4.43926126e-07 -6.25455111e-08 6.43092996e-07] [-4.66753259e-09 -2.29964636e-07 -8.38087689e-08] [ 4.66753259e-09 2.29964636e-07 -8.38087689e-08] [ 4.66753259e-09 -2.29964636e-07 8.38087689e-08] [-4.66753259e-09 2.29964636e-07 8.38087689e-08] [-5.77821524e-07 -3.28262428e-07 -8.92009157e-08] [ 5.77821524e-07 3.28262428e-07 -8.92009157e-08] [ 5.77821524e-07 -3.28262428e-07 8.92009157e-08] [-5.77821524e-07 3.28262428e-07 8.92009157e-08] [ 3.41888413e-08 5.31683080e-08 9.50209852e-08] [-3.41888413e-08 -5.31683080e-08 9.50209852e-08] [-3.41888413e-08 5.31683080e-08 -9.50209852e-08] [ 3.41888413e-08 -5.31683080e-08 -9.50209852e-08] [ 2.48358799e-07 -2.42834823e-07 3.86006543e-07] [-2.48358799e-07 2.42834823e-07 3.86006543e-07] [-2.48358799e-07 -2.42834823e-07 -3.86006543e-07] [ 2.48358799e-07 2.42834823e-07 -3.86006543e-07] [-2.37507626e-07 1.53840230e-07 -9.71818205e-08] [ 2.37507626e-07 -1.53840230e-07 -9.71818205e-08] [ 2.37507626e-07 1.53840230e-07 9.71818205e-08] [-2.37507626e-07 -1.53840230e-07 9.71818205e-08] [-1.18514412e-08 -1.13530669e-07 -2.53336788e-07] [ 1.18514412e-08 1.13530669e-07 -2.53336788e-07] [ 1.18514412e-08 -1.13530669e-07 2.53336788e-07] [-1.18514412e-08 1.13530669e-07 2.53336788e-07] [-1.26104695e-07 -5.53061997e-08 -8.63496817e-09] [ 1.26104695e-07 5.53061997e-08 -8.63496817e-09] [ 1.26104695e-07 -5.53061997e-08 8.63496817e-09] [-1.26104695e-07 5.53061997e-08 8.63496817e-09] [-3.73452148e-07 4.81224248e-07 1.24378762e-07] [ 3.73452148e-07 -4.81224248e-07 1.24378762e-07] [ 3.73452148e-07 4.81224248e-07 -1.24378762e-07] [-3.73452148e-07 -4.81224248e-07 -1.24378762e-07] [ 7.56319738e-08 1.25016663e-07 -4.84240159e-08] [-7.56319738e-08 -1.25016663e-07 -4.84240159e-08] [-7.56319738e-08 1.25016663e-07 4.84240159e-08] [ 7.56319738e-08 -1.25016663e-07 4.84240159e-08] [ 1.96188576e-07 -2.18915093e-07 -1.37218425e-07] [-1.96188576e-07 2.18915093e-07 -1.37218425e-07] [-1.96188576e-07 -2.18915093e-07 1.37218425e-07] [ 1.96188576e-07 2.18915093e-07 1.37218425e-07] [-3.25980824e-08 -2.81294807e-08 -7.07625109e-08] [ 3.25980824e-08 2.81294807e-08 -7.07625109e-08] [ 3.25980824e-08 -2.81294807e-08 7.07625109e-08] [-3.25980824e-08 2.81294807e-08 7.07625109e-08] [-4.22152441e-09 -3.51426038e-08 -9.42401724e-08] [ 4.22152441e-09 3.51426038e-08 -9.42401724e-08] [ 4.22152441e-09 -3.51426038e-08 9.42401724e-08] [-4.22152441e-09 3.51426038e-08 9.42401724e-08] [ 5.73155722e-10 2.42935865e-07 -1.52821830e-07] [-5.73155722e-10 -2.42935865e-07 -1.52821830e-07] [-5.73155722e-10 2.42935865e-07 1.52821830e-07] [ 5.73155722e-10 -2.42935865e-07 1.52821830e-07] [-3.77928680e-08 -1.29592667e-07 5.52835260e-09] [ 3.77928680e-08 1.29592667e-07 5.52835260e-09] [ 3.77928680e-08 -1.29592667e-07 -5.52835260e-09] [-3.77928680e-08 1.29592667e-07 -5.52835260e-09]] stress = [-4.28815677e-09 -5.16514585e-09 -4.74404924e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.536843784336778 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0