element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC168_12_e7i10j_7j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', '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', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['30.4537', '0.28005464', '0.9721052', '155.8405', '0.90392765', '0.58743917', '0.23009303', '0.36456459', '0.63437564', '0.67866747', '0.20127673', '0.84248647', '0.43691085', '0.71620295', '0.8453212', '0.054967386', '0.90173471', '0.45405463', '0.14255278', '0.2670771', '0.30911771', '0.56461106', '0.7794745', '0.86886302', '0.34898902', '0.20580783', '0.52008445', '0.76102024', '0.21262837', '0.92093148', '0.48411157', '0.2178002', '0.54354028', '0.34155605', '0.2665615', '0.34378651', '0.67614905', '0.26448361', '0.76127535', '0.2796783', '0.2688607', '0.37116713', '0.42728744', '0.28639384', '0.67339271', '0.55440309', '0.27864201', '0.72083346', '0.37631067', '0.31355357', '0.42763671', '0.43416529', '0.31741865', '0.62596501', '0.25100257', '0.18535457', '0.39222124', '0.61284976', '0.1870188', '0.65953486', '0.67238232', '0.31491059', '0.81056319', '0.44654626', '0.81487321', '0.73727014', '0.82234368', '0.18575909', '0.026297793'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0.25 0.25 0. ] [0.90392765 0. 0.58743917] [0.23009303 0. 0.36456459] [0.63437564 0. 0.67866747] [0.20127673 0. 0.84248647] [0.43691085 0. 0.71620295] [0.8453212 0. 0.05496739] [0.90173471 0. 0.45405463] [0.14255278 0.2670771 0.30911771] [0.56461106 0.7794745 0.86886302] [0.34898902 0.20580783 0.52008445] [0.76102024 0.21262837 0.92093148] [0.48411157 0.2178002 0.54354028] [0.34155605 0.2665615 0.34378651] [0.67614905 0.26448361 0.76127535] [0.2796783 0.2688607 0.37116713] [0.42728744 0.28639384 0.67339271] [0.55440309 0.27864201 0.72083346] [0.37631067 0.31355357 0.42763671] [0.43416529 0.31741865 0.62596501] [0.25100257 0.18535457 0.39222124] [0.61284976 0.1870188 0.65953486] [0.67238232 0.31491059 0.81056319] [0.44654626 0.81487321 0.73727014] [0.82234368 0.18575909 0.02629779]] spacegroup = 12 cell = [[30.4537, 0, 0], [0, 8.5287, 0], [-27.011157636087, 0, 12.116353444764]] ========================================= Step Time Energy fmax BFGS: 0 18:56:39 -2296.796625 1.532526 BFGS: 1 18:56:40 -2298.163093 0.756458 BFGS: 2 18:56:40 -2298.661447 0.507040 BFGS: 3 18:56:41 -2298.904381 0.402111 BFGS: 4 18:56:42 -2299.015206 0.197699 BFGS: 5 18:56:43 -2299.057824 0.208100 BFGS: 6 18:56:43 -2299.085104 0.217443 BFGS: 7 18:56:44 -2299.107681 0.220305 BFGS: 8 18:56:45 -2299.129660 0.218084 BFGS: 9 18:56:46 -2299.150724 0.209771 BFGS: 10 18:56:47 -2299.167837 0.195763 BFGS: 11 18:56:47 -2299.190128 0.176919 BFGS: 12 18:56:48 -2299.210236 0.157830 BFGS: 13 18:56:48 -2299.225809 0.142861 BFGS: 14 18:56:49 -2299.237173 0.133199 BFGS: 15 18:56:49 -2299.247368 0.126086 BFGS: 16 18:56:50 -2299.255112 0.120037 BFGS: 17 18:56:51 -2299.263596 0.125243 BFGS: 18 18:56:52 -2299.273175 0.121586 BFGS: 19 18:56:53 -2299.283018 0.119674 BFGS: 20 18:56:53 -2299.294179 0.108055 BFGS: 21 18:56:54 -2299.304845 0.090718 BFGS: 22 18:56:54 -2299.315968 0.117452 BFGS: 23 18:56:55 -2299.327628 0.133117 BFGS: 24 18:56:55 -2299.340708 0.122404 BFGS: 25 18:56:55 -2299.353394 0.110907 BFGS: 26 18:56:55 -2299.366494 0.131777 BFGS: 27 18:56:55 -2299.378446 0.135307 BFGS: 28 18:56:56 -2299.390548 0.121610 BFGS: 29 18:56:56 -2299.402868 0.118458 BFGS: 30 18:56:56 -2299.411382 0.136758 BFGS: 31 18:56:57 -2299.426032 0.137641 BFGS: 32 18:56:57 -2299.437512 0.113857 BFGS: 33 18:56:57 -2299.451416 0.106728 BFGS: 34 18:56:58 -2299.458038 0.082887 BFGS: 35 18:56:58 -2299.463938 0.072345 BFGS: 36 18:56:59 -2299.468607 0.070726 BFGS: 37 18:57:00 -2299.473130 0.067845 BFGS: 38 18:57:00 -2299.474915 0.065304 BFGS: 39 18:57:01 -2299.475370 0.074475 BFGS: 40 18:57:03 -2299.478224 0.082290 BFGS: 41 18:57:04 -2299.480879 0.079661 BFGS: 42 18:57:05 -2299.484365 0.064877 BFGS: 43 18:57:06 -2299.487708 0.051353 BFGS: 44 18:57:07 -2299.490054 0.051981 BFGS: 45 18:57:08 -2299.491609 0.050227 BFGS: 46 18:57:09 -2299.493209 0.050841 BFGS: 47 18:57:10 -2299.492608 0.049065 BFGS: 48 18:57:11 -2299.495609 0.047899 BFGS: 49 18:57:11 -2299.497766 0.052003 BFGS: 50 18:57:13 -2299.499966 0.044774 BFGS: 51 18:57:14 -2299.502523 0.041740 BFGS: 52 18:57:14 -2299.504100 0.040744 BFGS: 53 18:57:15 -2299.502630 0.039895 BFGS: 54 18:57:16 -2299.503801 0.038822 BFGS: 55 18:57:16 -2299.504566 0.038894 BFGS: 56 18:57:17 -2299.506779 0.035692 BFGS: 57 18:57:18 -2299.506672 0.040775 BFGS: 58 18:57:19 -2299.507823 0.034125 BFGS: 59 18:57:20 -2299.511829 0.034078 BFGS: 60 18:57:21 -2299.513208 0.037953 BFGS: 61 18:57:21 -2299.514829 0.037597 BFGS: 62 18:57:22 -2299.515403 0.032852 BFGS: 63 18:57:23 -2299.516784 0.034205 BFGS: 64 18:57:25 -2299.518515 0.046092 BFGS: 65 18:57:25 -2299.520841 0.052049 BFGS: 66 18:57:27 -2299.520465 0.045479 BFGS: 67 18:57:29 -2299.523833 0.049699 BFGS: 68 18:57:30 -2299.525102 0.039367 BFGS: 69 18:57:31 -2299.523510 0.032139 BFGS: 70 18:57:33 -2299.524703 0.033906 BFGS: 71 18:57:34 -2299.525852 0.026618 BFGS: 72 18:57:36 -2299.523773 0.025112 BFGS: 73 18:57:37 -2299.524373 0.024232 BFGS: 74 18:57:38 -2299.522216 0.023536 BFGS: 75 18:57:39 -2299.522495 0.023040 BFGS: 76 18:57:41 -2299.525468 0.022723 BFGS: 77 18:57:41 -2299.524954 0.022629 BFGS: 78 18:57:42 -2299.528797 0.022736 BFGS: 79 18:57:43 -2299.528541 0.022949 BFGS: 80 18:57:43 -2299.529047 0.023463 BFGS: 81 18:57:44 -2299.529395 0.023948 BFGS: 82 18:57:45 -2299.529785 0.024356 BFGS: 83 18:57:46 -2299.530870 0.024467 BFGS: 84 18:57:47 -2299.531185 0.024305 BFGS: 85 18:57:49 -2299.532124 0.023889 BFGS: 86 18:57:50 -2299.532998 0.023415 BFGS: 87 18:57:51 -2299.533285 0.022868 BFGS: 88 18:57:52 -2299.533639 0.022402 BFGS: 89 18:57:54 -2299.534000 0.022047 BFGS: 90 18:57:55 -2299.534381 0.028306 BFGS: 91 18:57:56 -2299.534787 0.033249 BFGS: 92 18:57:58 -2299.535219 0.034979 BFGS: 93 18:57:59 -2299.536902 0.031786 BFGS: 94 18:58:00 -2299.538084 0.026807 BFGS: 95 18:58:01 -2299.540766 0.024859 BFGS: 96 18:58:02 -2299.539680 0.020121 BFGS: 97 18:58:03 -2299.540172 0.021229 BFGS: 98 18:58:04 -2299.540694 0.024727 BFGS: 99 18:58:05 -2299.541479 0.025951 BFGS: 100 18:58:05 -2299.545420 0.021911 BFGS: 101 18:58:06 -2299.546183 0.022779 BFGS: 102 18:58:07 -2299.544891 0.022521 BFGS: 103 18:58:08 -2299.548657 0.024893 BFGS: 104 18:58:10 -2299.551133 0.029386 BFGS: 105 18:58:11 -2299.555025 0.034477 BFGS: 106 18:58:12 -2299.556200 0.042948 BFGS: 107 18:58:13 -2299.558116 0.048009 BFGS: 108 18:58:15 -2299.560099 0.049496 BFGS: 109 18:58:17 -2299.561350 0.048049 BFGS: 110 18:58:18 -2299.562368 0.043995 BFGS: 111 18:58:19 -2299.563379 0.037664 BFGS: 112 18:58:19 -2299.561603 0.029497 BFGS: 113 18:58:20 -2299.562295 0.027165 BFGS: 114 18:58:21 -2299.562412 0.025454 BFGS: 115 18:58:22 -2299.563207 0.021877 BFGS: 116 18:58:23 -2299.563937 0.023677 BFGS: 117 18:58:24 -2299.561759 0.026327 BFGS: 118 18:58:25 -2299.564853 0.024704 BFGS: 119 18:58:28 -2299.565143 0.017447 BFGS: 120 18:58:32 -2299.568140 0.013475 BFGS: 121 18:58:34 -2299.568314 0.012779 BFGS: 122 18:58:34 -2299.563806 0.012271 BFGS: 123 18:58:35 -2299.563414 0.011655 BFGS: 124 18:58:36 -2299.563499 0.011473 BFGS: 125 18:58:38 -2299.563679 0.011086 BFGS: 126 18:58:39 -2299.563818 0.011022 BFGS: 127 18:58:40 -2299.563946 0.014036 BFGS: 128 18:58:41 -2299.564039 0.014519 BFGS: 129 18:58:42 -2299.564240 0.011950 BFGS: 130 18:58:43 -2299.564396 0.010077 BFGS: 131 18:58:45 -2299.564657 0.013395 BFGS: 132 18:58:46 -2299.565057 0.014239 BFGS: 133 18:58:47 -2299.565390 0.014439 BFGS: 134 18:58:48 -2299.565661 0.013380 BFGS: 135 18:58:49 -2299.565856 0.012676 BFGS: 136 18:58:50 -2299.566074 0.013803 BFGS: 137 18:58:51 -2299.566276 0.013885 BFGS: 138 18:58:51 -2299.566492 0.012377 BFGS: 139 18:58:52 -2299.566693 0.013009 BFGS: 140 18:58:53 -2299.566727 0.010690 BFGS: 141 18:58:54 -2299.566097 0.010573 BFGS: 142 18:58:54 -2299.566154 0.010604 BFGS: 143 18:58:55 -2299.566170 0.010480 BFGS: 144 18:58:55 -2299.566241 0.010392 BFGS: 145 18:58:56 -2299.566284 0.010175 BFGS: 146 18:58:57 -2299.566383 0.009991 BFGS: 147 18:58:58 -2299.566469 0.009771 BFGS: 148 18:58:58 -2299.566564 0.014648 BFGS: 149 18:59:00 -2299.566751 0.019332 BFGS: 150 18:59:01 -2299.566991 0.022095 BFGS: 151 18:59:02 -2299.567278 0.020939 BFGS: 152 18:59:04 -2299.567708 0.018155 BFGS: 153 18:59:05 -2299.571377 0.018285 BFGS: 154 18:59:06 -2299.571749 0.013953 BFGS: 155 18:59:07 -2299.572650 0.008782 BFGS: 156 18:59:08 -2299.572886 0.008755 BFGS: 157 18:59:08 -2299.572917 0.009062 BFGS: 158 18:59:10 -2299.572975 0.009242 BFGS: 159 18:59:11 -2299.573008 0.009312 BFGS: 160 18:59:15 -2299.573054 0.009301 BFGS: 161 18:59:16 -2299.573122 0.009217 BFGS: 162 18:59:18 -2299.573213 0.009221 BFGS: 163 18:59:19 -2299.573347 0.008794 BFGS: 164 18:59:19 -2299.573479 0.007965 BFGS: 165 18:59:20 -2299.573543 0.008969 BFGS: 166 18:59:21 -2299.573701 0.010385 BFGS: 167 18:59:23 -2299.573923 0.009773 BFGS: 168 18:59:24 -2299.573949 0.006601 BFGS: 169 18:59:26 -2299.574004 0.006395 BFGS: 170 18:59:27 -2299.574051 0.006205 BFGS: 171 18:59:28 -2299.574079 0.006028 BFGS: 172 18:59:30 -2299.574088 0.005870 BFGS: 173 18:59:31 -2299.574114 0.005736 BFGS: 174 18:59:32 -2299.574133 0.005635 BFGS: 175 18:59:33 -2299.574149 0.005575 BFGS: 176 18:59:34 -2299.574124 0.006702 BFGS: 177 18:59:35 -2299.574867 0.009168 BFGS: 178 18:59:35 -2299.574960 0.012443 BFGS: 179 18:59:36 -2299.575103 0.015738 BFGS: 180 18:59:37 -2299.576080 0.019023 BFGS: 181 18:59:37 -2299.576481 0.020629 BFGS: 182 18:59:38 -2299.577735 0.020718 BFGS: 183 18:59:39 -2299.578802 0.021583 BFGS: 184 18:59:40 -2299.583690 0.021958 BFGS: 185 18:59:41 -2299.589065 0.022087 BFGS: 186 18:59:41 -2299.589612 0.022006 BFGS: 187 18:59:43 -2299.593477 0.021656 BFGS: 188 18:59:43 -2299.593953 0.021179 BFGS: 189 18:59:44 -2299.594361 0.020808 BFGS: 190 18:59:44 -2299.594954 0.020978 BFGS: 191 18:59:45 -2299.595445 0.020844 BFGS: 192 18:59:46 -2299.600121 0.022428 BFGS: 193 18:59:46 -2299.604194 0.023839 BFGS: 194 18:59:47 -2299.606170 0.025107 BFGS: 195 18:59:47 -2299.607613 0.026272 BFGS: 196 18:59:48 -2299.608296 0.027345 BFGS: 197 18:59:48 -2299.611561 0.028234 BFGS: 198 18:59:48 -2299.612788 0.028743 BFGS: 199 18:59:48 -2299.613185 0.029111 BFGS: 200 18:59:48 -2299.613607 0.028902 BFGS: 201 18:59:49 -2299.614872 0.028269 BFGS: 202 18:59:49 -2299.616729 0.026794 BFGS: 203 18:59:49 -2299.617803 0.024440 BFGS: 204 18:59:50 -2299.617511 0.022345 BFGS: 205 18:59:50 -2299.619241 0.022301 BFGS: 206 18:59:50 -2299.619966 0.024563 BFGS: 207 18:59:52 -2299.620998 0.024433 BFGS: 208 18:59:52 -2299.621151 0.025167 BFGS: 209 18:59:53 -2299.621800 0.027890 BFGS: 210 18:59:54 -2299.621526 0.027661 BFGS: 211 18:59:54 -2299.621864 0.029336 BFGS: 212 18:59:55 -2299.622392 0.029320 BFGS: 213 18:59:56 -2299.622078 0.029059 BFGS: 214 18:59:57 -2299.621653 0.028328 BFGS: 215 18:59:58 -2299.624384 0.026844 BFGS: 216 18:59:59 -2299.626567 0.025879 BFGS: 217 19:00:00 -2299.625045 0.030322 BFGS: 218 19:00:01 -2299.628347 0.032065 BFGS: 219 19:00:01 -2299.627146 0.035677 BFGS: 220 19:00:04 -2299.627391 0.037860 BFGS: 221 19:00:05 -2299.628441 0.039137 BFGS: 222 19:00:07 -2299.629491 0.039799 BFGS: 223 19:00:08 -2299.629969 0.039931 BFGS: 224 19:00:09 -2299.630009 0.039616 BFGS: 225 19:00:12 -2299.631268 0.038841 BFGS: 226 19:00:14 -2299.632478 0.037619 BFGS: 227 19:00:16 -2299.632824 0.035942 BFGS: 228 19:00:18 -2299.633344 0.033995 BFGS: 229 19:00:20 -2299.632988 0.031936 BFGS: 230 19:00:20 -2299.634057 0.030784 BFGS: 231 19:00:21 -2299.635004 0.029129 BFGS: 232 19:00:22 -2299.635201 0.026816 BFGS: 233 19:00:23 -2299.633232 0.023926 BFGS: 234 19:00:23 -2299.633257 0.020543 BFGS: 235 19:00:24 -2299.633031 0.016369 BFGS: 236 19:00:25 -2299.630830 0.011162 BFGS: 237 19:00:26 -2299.629088 0.005726 BFGS: 238 19:00:27 -2299.629115 0.004827 BFGS: 239 19:00:28 -2299.628424 0.002572 BFGS: 240 19:00:28 -2299.628447 0.002573 BFGS: 241 19:00:28 -2299.628427 0.002481 BFGS: 242 19:00:29 -2299.628398 0.002551 BFGS: 243 19:00:30 -2299.628399 0.002598 BFGS: 244 19:00:32 -2299.628383 0.002675 BFGS: 245 19:00:32 -2299.628404 0.002702 BFGS: 246 19:00:34 -2299.628398 0.002726 BFGS: 247 19:00:37 -2299.628401 0.002726 BFGS: 248 19:00:38 -2299.628396 0.002700 BFGS: 249 19:00:40 -2299.628424 0.002579 BFGS: 250 19:00:42 -2299.628352 0.002325 BFGS: 251 19:00:44 -2299.628377 0.002895 BFGS: 252 19:00:45 -2299.631266 0.002739 BFGS: 253 19:00:46 -2299.634158 0.001058 BFGS: 254 19:00:48 -2299.634183 0.000579 BFGS: 255 19:00:48 -2299.634070 0.000200 BFGS: 256 19:00:49 -2299.634088 0.000108 BFGS: 257 19:00:49 -2299.634060 0.000060 BFGS: 258 19:00:49 -2299.634072 0.000029 BFGS: 259 19:00:49 -2299.634065 0.000011 BFGS: 260 19:00:49 -2299.634074 0.000004 BFGS: 261 19:00:50 -2299.634074 0.000003 BFGS: 262 19:00:50 -2299.634064 0.000001 BFGS: 263 19:00:51 -2299.634061 0.000001 BFGS: 264 19:00:52 -2299.634065 0.000000 BFGS: 265 19:00:55 -2299.634064 0.000001 BFGS: 266 19:00:57 -2299.634051 0.000000 BFGS: 267 19:00:59 -2299.634050 0.000001 BFGS: 268 19:00:59 -2299.634059 0.000001 BFGS: 269 19:01:01 -2299.634063 0.000001 BFGS: 270 19:01:02 -2299.634053 0.000001 BFGS: 271 19:01:03 -2299.634051 0.000000 BFGS: 272 19:01:05 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20:59:48 -2299.634055 0.000000 BFGS: 9957 20:59:49 -2299.634053 0.000000 BFGS: 9958 20:59:49 -2299.634050 0.000000 BFGS: 9959 20:59:49 -2299.634054 0.000000 BFGS: 9960 20:59:49 -2299.634048 0.000000 BFGS: 9961 20:59:49 -2299.634058 0.000000 BFGS: 9962 20:59:49 -2299.634049 0.000000 BFGS: 9963 20:59:49 -2299.634050 0.000000 BFGS: 9964 20:59:50 -2299.634054 0.000000 BFGS: 9965 20:59:50 -2299.634054 0.000000 BFGS: 9966 20:59:50 -2299.634053 0.000000 BFGS: 9967 20:59:50 -2299.634049 0.000000 BFGS: 9968 20:59:50 -2299.634052 0.000000 BFGS: 9969 20:59:50 -2299.634053 0.000000 BFGS: 9970 20:59:50 -2299.634054 0.000000 BFGS: 9971 20:59:50 -2299.634050 0.000000 BFGS: 9972 20:59:50 -2299.634055 0.000000 BFGS: 9973 20:59:50 -2299.634051 0.000000 BFGS: 9974 20:59:51 -2299.634052 0.000000 BFGS: 9975 20:59:51 -2299.634054 0.000000 BFGS: 9976 20:59:51 -2299.634051 0.000000 BFGS: 9977 20:59:51 -2299.634054 0.000000 BFGS: 9978 20:59:51 -2299.634055 0.000000 BFGS: 9979 20:59:51 -2299.634048 0.000000 BFGS: 9980 20:59:51 -2299.634054 0.000000 BFGS: 9981 20:59:51 -2299.634052 0.000000 BFGS: 9982 20:59:51 -2299.634051 0.000000 BFGS: 9983 20:59:51 -2299.634054 0.000000 BFGS: 9984 20:59:52 -2299.634049 0.000000 BFGS: 9985 20:59:52 -2299.634053 0.000000 BFGS: 9986 20:59:52 -2299.634055 0.000000 BFGS: 9987 20:59:52 -2299.634048 0.000000 BFGS: 9988 20:59:52 -2299.634059 0.000000 BFGS: 9989 20:59:52 -2299.634048 0.000000 BFGS: 9990 20:59:52 -2299.634050 0.000000 BFGS: 9991 20:59:52 -2299.634051 0.000000 BFGS: 9992 20:59:53 -2299.634054 0.000000 BFGS: 9993 20:59:53 -2299.634054 0.000000 BFGS: 9994 20:59:53 -2299.634050 0.000000 BFGS: 9995 20:59:53 -2299.634052 0.000000 BFGS: 9996 20:59:53 -2299.634051 0.000000 BFGS: 9997 20:59:53 -2299.634051 0.000000 BFGS: 9998 20:59:53 -2299.634055 0.000000 BFGS: 9999 20:59:54 -2299.634053 0.000000 BFGS: 10000 20:59:54 -2299.634049 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.7097105181167332e-07 eV/Angstrom Maximum stress component: 3.2216732404796734e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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'] basis = [[2.50000000e-01 2.50000000e-01 7.21300735e-18] [7.50000000e-01 2.50000000e-01 2.25045829e-17] [7.50000000e-01 7.50000000e-01 2.25045829e-17] [2.50000000e-01 7.50000000e-01 7.21300735e-18] [9.17057354e-01 4.99306644e-33 5.95429779e-01] [8.29426462e-02 1.54762467e-33 4.04570221e-01] [4.17057354e-01 5.00000000e-01 5.95429779e-01] [5.82942646e-01 5.00000000e-01 4.04570221e-01] [2.22128732e-01 2.98228403e-33 3.58265446e-01] [7.77871268e-01 5.74993398e-33 6.41734554e-01] [7.22128732e-01 5.00000000e-01 3.58265446e-01] [2.77871268e-01 5.00000000e-01 6.41734554e-01] [5.79773673e-01 3.84646860e-33 6.39317199e-01] [4.20226327e-01 2.92297724e-33 3.60682801e-01] [7.97736730e-02 5.00000000e-01 6.39317199e-01] [9.20226327e-01 5.00000000e-01 3.60682801e-01] [1.93071138e-01 9.62464391e-33 8.37259731e-01] [8.06928862e-01 1.30051306e-33 1.62740269e-01] [6.93071138e-01 5.00000000e-01 8.37259731e-01] [3.06928862e-01 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3.11627609e-01 1.83047302e-01] [1.74826966e-01 8.11627609e-01 8.16952698e-01] [8.25173034e-01 8.11627609e-01 1.83047302e-01] [3.25173034e-01 6.88372391e-01 1.83047302e-01] [6.74826966e-01 6.88372391e-01 8.16952698e-01] [8.25173034e-01 1.88372391e-01 1.83047302e-01] [1.74826966e-01 1.88372391e-01 8.16952698e-01] [4.33804568e-01 8.16010775e-01 7.20577632e-01] [5.66195432e-01 8.16010775e-01 2.79422368e-01] [9.33804568e-01 3.16010775e-01 7.20577632e-01] [6.61954322e-02 3.16010775e-01 2.79422368e-01] [5.66195432e-01 1.83989225e-01 2.79422368e-01] [4.33804568e-01 1.83989225e-01 7.20577632e-01] [6.61954322e-02 6.83989225e-01 2.79422368e-01] [9.33804568e-01 6.83989225e-01 7.20577632e-01] [8.30370291e-01 1.86587433e-01 3.70693715e-02] [1.69629709e-01 1.86587433e-01 9.62930628e-01] [3.30370291e-01 6.86587433e-01 3.70693715e-02] [6.69629709e-01 6.86587433e-01 9.62930628e-01] [1.69629709e-01 8.13412567e-01 9.62930628e-01] [8.30370291e-01 8.13412567e-01 3.70693715e-02] [6.69629709e-01 3.13412567e-01 9.62930628e-01] [3.30370291e-01 3.13412567e-01 3.70693715e-02]] cellpar = Cell([[30.738388118111917, 1.30332966469521e-18, 0.020992781442032208], [3.6410487284369054e-19, 8.524431285029285, -3.665018740136608e-19], [-27.256285166277447, -1.6492568535934173e-18, 12.006352097879418]]) forces = [[ 3.27146284e-21 4.51279635e-22 -5.22586907e-24] [-4.88746662e-21 -2.07334152e-40 -8.51190367e-25] [-3.28273577e-21 -4.51279635e-22 1.01915799e-23] [ 1.64418612e-21 -9.02559269e-22 -6.33721767e-24] [ 1.76777030e-08 -3.09295005e-28 2.58088622e-08] [-1.76777030e-08 3.09295005e-28 -2.58088622e-08] [ 1.76777030e-08 -3.09295005e-28 2.58088622e-08] [-1.76777030e-08 3.09295005e-28 -2.58088622e-08] [ 1.80131638e-09 1.82364981e-28 -2.58097395e-09] [-1.80131638e-09 -1.82364981e-28 2.58097395e-09] [ 1.80131638e-09 1.82364981e-28 -2.58097395e-09] [-1.80131638e-09 -1.82364981e-28 2.58097395e-09] [ 3.98548940e-08 2.70622284e-27 -2.47342446e-08] [-3.98548940e-08 -2.70622284e-27 2.47342446e-08] [ 3.98548940e-08 2.70622284e-27 -2.47342446e-08] [-3.98548940e-08 -2.70622284e-27 2.47342446e-08] [-1.48274946e-08 7.00098480e-29 -1.70328484e-08] [ 1.48274946e-08 -7.00098480e-29 1.70328484e-08] [-1.48274946e-08 7.00098480e-29 -1.70328484e-08] [ 1.48274946e-08 -7.00098480e-29 1.70328484e-08] [-1.80596732e-08 -7.82538395e-28 3.96853989e-10] [ 1.80596732e-08 7.82538395e-28 -3.96853989e-10] [-1.80596732e-08 -7.82538395e-28 3.96853989e-10] [ 1.80596732e-08 7.82538395e-28 -3.96853989e-10] [-3.52923239e-09 -2.16512752e-28 1.62677591e-09] [ 3.52923239e-09 2.16512752e-28 -1.62677591e-09] [-3.52923239e-09 -2.17143183e-28 1.62677591e-09] [ 3.52923239e-09 2.16512752e-28 -1.62677591e-09] [ 2.89734912e-08 7.59014521e-28 1.14578789e-08] [-2.89734912e-08 -7.59014521e-28 -1.14578789e-08] [ 2.89734912e-08 7.59014521e-28 1.14578789e-08] [-2.89734912e-08 -7.59014521e-28 -1.14578789e-08] [-1.31629770e-08 -2.86033788e-08 -8.08052243e-10] [ 1.31629770e-08 -2.86033788e-08 8.08052243e-10] [-1.31629770e-08 -2.86033788e-08 -8.08052243e-10] [ 1.31629770e-08 -2.86033788e-08 8.08052243e-10] [ 1.31629770e-08 2.86033788e-08 8.08052243e-10] [-1.31629770e-08 2.86033788e-08 -8.08052243e-10] [ 1.31629770e-08 2.86033788e-08 8.08052243e-10] [-1.31629770e-08 2.86033788e-08 -8.08052243e-10] [-3.62611266e-08 5.38381016e-09 -7.67177728e-08] [ 3.62611266e-08 5.38381016e-09 7.67177728e-08] [-3.62611266e-08 5.38381016e-09 -7.67177728e-08] [ 3.62611266e-08 5.38381016e-09 7.67177728e-08] [ 3.62611266e-08 -5.38381016e-09 7.67177728e-08] [-3.62611266e-08 -5.38381016e-09 -7.67177728e-08] [ 3.62611266e-08 -5.38381016e-09 7.67177728e-08] [-3.62611266e-08 -5.38381016e-09 -7.67177728e-08] [ 4.86503764e-10 1.06692747e-09 2.46276152e-09] [-4.86503764e-10 1.06692747e-09 -2.46276152e-09] [ 4.86503764e-10 1.06692747e-09 2.46276152e-09] [-4.86503764e-10 1.06692747e-09 -2.46276152e-09] [-4.86503764e-10 -1.06692747e-09 -2.46276152e-09] [ 4.86503764e-10 -1.06692747e-09 2.46276152e-09] [-4.86503764e-10 -1.06692747e-09 -2.46276152e-09] [ 4.86503764e-10 -1.06692747e-09 2.46276152e-09] [ 5.19515707e-09 1.47954968e-08 -2.71707517e-08] [-5.19515707e-09 1.47954968e-08 2.71707517e-08] [ 5.19515707e-09 1.47954968e-08 -2.71707517e-08] [-5.19515707e-09 1.47954968e-08 2.71707517e-08] [-5.19515707e-09 -1.47954968e-08 2.71707517e-08] [ 5.19515707e-09 -1.47954968e-08 -2.71707517e-08] [-5.19515707e-09 -1.47954968e-08 2.71707517e-08] [ 5.19515707e-09 -1.47954968e-08 -2.71707517e-08] [ 2.51137072e-09 -3.56370595e-09 -2.03516429e-09] [-2.51137072e-09 -3.56370595e-09 2.03516429e-09] [ 2.51137072e-09 -3.56370595e-09 -2.03516429e-09] [-2.51137072e-09 -3.56370595e-09 2.03516429e-09] [-2.51137072e-09 3.56370595e-09 2.03516429e-09] [ 2.51137072e-09 3.56370595e-09 -2.03516429e-09] [-2.51137072e-09 3.56370595e-09 2.03516429e-09] [ 2.51137072e-09 3.56370595e-09 -2.03516429e-09] [-7.13465444e-09 -8.95458556e-09 1.60822556e-08] [ 7.13465444e-09 -8.95458556e-09 -1.60822556e-08] [-7.13465444e-09 -8.95458556e-09 1.60822556e-08] [ 7.13465444e-09 -8.95458556e-09 -1.60822556e-08] [ 7.13465444e-09 8.95458556e-09 -1.60822556e-08] [-7.13465444e-09 8.95458556e-09 1.60822556e-08] [ 7.13465444e-09 8.95458556e-09 -1.60822556e-08] [-7.13465444e-09 8.95458556e-09 1.60822556e-08] [ 8.37533306e-09 -4.55420446e-09 -8.22175682e-09] [-8.37533306e-09 -4.55420446e-09 8.22175682e-09] [ 8.37533306e-09 -4.55420446e-09 -8.22175682e-09] [-8.37533306e-09 -4.55420446e-09 8.22175682e-09] [-8.37533306e-09 4.55420446e-09 8.22175682e-09] [ 8.37533306e-09 4.55420446e-09 -8.22175682e-09] [-8.37533306e-09 4.55420446e-09 8.22175682e-09] [ 8.37533306e-09 4.55420446e-09 -8.22175682e-09] [ 1.01652785e-08 5.39720175e-09 -4.05906556e-09] [-1.01652785e-08 5.39720175e-09 4.05906556e-09] [ 1.01652785e-08 5.39720175e-09 -4.05906556e-09] [-1.01652785e-08 5.39720175e-09 4.05906556e-09] [-1.01652785e-08 -5.39720175e-09 4.05906556e-09] [ 1.01652785e-08 -5.39720175e-09 -4.05906556e-09] [-1.01652785e-08 -5.39720175e-09 4.05906556e-09] [ 1.01652785e-08 -5.39720175e-09 -4.05906556e-09] [-1.22111563e-09 3.72141697e-09 -2.26031158e-09] [ 1.22111563e-09 3.72141697e-09 2.26031158e-09] [-1.22111563e-09 3.72141697e-09 -2.26031158e-09] [ 1.22111563e-09 3.72141697e-09 2.26031158e-09] [ 1.22111563e-09 -3.72141697e-09 2.26031158e-09] [-1.22111563e-09 -3.72141697e-09 -2.26031158e-09] [ 1.22111563e-09 -3.72141697e-09 2.26031158e-09] [-1.22111563e-09 -3.72141697e-09 -2.26031158e-09] [ 3.07321339e-09 4.07702563e-11 -5.65768824e-10] [-3.07321339e-09 4.07702563e-11 5.65768824e-10] [ 3.07321339e-09 4.07702563e-11 -5.65768824e-10] [-3.07321339e-09 4.07702563e-11 5.65768824e-10] [-3.07321339e-09 -4.07702563e-11 5.65768824e-10] [ 3.07321339e-09 -4.07702563e-11 -5.65768824e-10] [-3.07321339e-09 -4.07702563e-11 5.65768824e-10] [ 3.07321339e-09 -4.07702563e-11 -5.65768824e-10] [ 8.43663967e-08 6.04139776e-09 -7.36046971e-10] [-8.43663967e-08 6.04139776e-09 7.36046971e-10] [ 8.43663967e-08 6.04139776e-09 -7.36046971e-10] [-8.43663967e-08 6.04139776e-09 7.36046971e-10] [-8.43663967e-08 -6.04139776e-09 7.36046971e-10] [ 8.43663967e-08 -6.04139776e-09 -7.36046971e-10] [-8.43663967e-08 -6.04139776e-09 7.36046971e-10] [ 8.43663967e-08 -6.04139776e-09 -7.36046971e-10] [ 3.74727585e-08 1.23794996e-07 -1.07611874e-07] [-3.74727585e-08 1.23794996e-07 1.07611874e-07] [ 3.74727585e-08 1.23794996e-07 -1.07611874e-07] [-3.74727585e-08 1.23794996e-07 1.07611874e-07] [-3.74727585e-08 -1.23794996e-07 1.07611874e-07] [ 3.74727585e-08 -1.23794996e-07 -1.07611874e-07] [-3.74727585e-08 -1.23794996e-07 1.07611874e-07] [ 3.74727585e-08 -1.23794996e-07 -1.07611874e-07] [-1.12275514e-07 1.57864493e-08 -1.59424500e-09] [ 1.12275514e-07 1.57864493e-08 1.59424500e-09] [-1.12275514e-07 1.57864493e-08 -1.59424500e-09] [ 1.12275514e-07 1.57864493e-08 1.59424500e-09] [ 1.12275514e-07 -1.57864493e-08 1.59424500e-09] [-1.12275514e-07 -1.57864493e-08 -1.59424500e-09] [ 1.12275514e-07 -1.57864493e-08 1.59424500e-09] [-1.12275514e-07 -1.57864493e-08 -1.59424500e-09] [ 1.56167817e-07 -6.80014396e-08 1.00592515e-08] [-1.56167817e-07 -6.80014396e-08 -1.00592515e-08] [ 1.56167817e-07 -6.80014396e-08 1.00592515e-08] [-1.56167817e-07 -6.80014396e-08 -1.00592515e-08] [-1.56167817e-07 6.80014396e-08 -1.00592515e-08] [ 1.56167817e-07 6.80014396e-08 1.00592515e-08] [-1.56167817e-07 6.80014396e-08 -1.00592515e-08] [ 1.56167817e-07 6.80014396e-08 1.00592515e-08] [-1.65068706e-08 1.66223177e-08 3.63521412e-09] [ 1.65068706e-08 1.66223177e-08 -3.63521412e-09] [-1.65068706e-08 1.66223177e-08 3.63521412e-09] [ 1.65068706e-08 1.66223177e-08 -3.63521412e-09] [ 1.65068706e-08 -1.66223177e-08 -3.63521412e-09] [-1.65068706e-08 -1.66223177e-08 3.63521412e-09] [ 1.65068706e-08 -1.66223177e-08 -3.63521412e-09] [-1.65068706e-08 -1.66223177e-08 3.63521412e-09] [-1.70971052e-07 5.73270807e-08 9.49829724e-08] [ 1.70971052e-07 5.73270807e-08 -9.49829724e-08] [-1.70971052e-07 5.73270807e-08 9.49829724e-08] [ 1.70971052e-07 5.73270807e-08 -9.49829724e-08] [ 1.70971052e-07 -5.73270807e-08 -9.49829724e-08] [-1.70971052e-07 -5.73270807e-08 9.49829724e-08] [ 1.70971052e-07 -5.73270807e-08 -9.49829724e-08] [-1.70971052e-07 -5.73270807e-08 9.49829724e-08] [-1.64297413e-10 -3.30177671e-08 2.18819028e-08] [ 1.64297413e-10 -3.30177671e-08 -2.18819028e-08] [-1.64297413e-10 -3.30177671e-08 2.18819028e-08] [ 1.64297413e-10 -3.30177671e-08 -2.18819028e-08] [ 1.64297413e-10 3.30177671e-08 -2.18819028e-08] [-1.64297413e-10 3.30177671e-08 2.18819028e-08] [ 1.64297413e-10 3.30177671e-08 -2.18819028e-08] [-1.64297413e-10 3.30177671e-08 2.18819028e-08]] stress = [-3.22167324e-09 1.19396554e-09 -4.08430075e-11 3.09267383e-30 1.21640995e-11 1.40597002e-28] energy per atom = -13.688297909850126 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0