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 17:53:58 -2296.796625 1.532526 BFGS: 1 17:53:58 -2298.163093 0.756458 BFGS: 2 17:53:59 -2298.661447 0.507040 BFGS: 3 17:53:59 -2298.904381 0.402111 BFGS: 4 17:54:00 -2299.015206 0.197699 BFGS: 5 17:54:00 -2299.057824 0.208100 BFGS: 6 17:54:01 -2299.085104 0.217443 BFGS: 7 17:54:01 -2299.107681 0.220305 BFGS: 8 17:54:02 -2299.129660 0.218084 BFGS: 9 17:54:04 -2299.150724 0.209771 BFGS: 10 17:54:05 -2299.167837 0.195763 BFGS: 11 17:54:07 -2299.190128 0.176919 BFGS: 12 17:54:08 -2299.210236 0.157830 BFGS: 13 17:54:10 -2299.225809 0.142861 BFGS: 14 17:54:11 -2299.237173 0.133199 BFGS: 15 17:54:12 -2299.247368 0.126086 BFGS: 16 17:54:13 -2299.255112 0.120037 BFGS: 17 17:54:15 -2299.263596 0.125243 BFGS: 18 17:54:16 -2299.273175 0.121586 BFGS: 19 17:54:17 -2299.283018 0.119674 BFGS: 20 17:54:19 -2299.294179 0.108055 BFGS: 21 17:54:21 -2299.304845 0.090718 BFGS: 22 17:54:23 -2299.315968 0.117452 BFGS: 23 17:54:25 -2299.327628 0.133117 BFGS: 24 17:54:26 -2299.340708 0.122404 BFGS: 25 17:54:27 -2299.353393 0.110907 BFGS: 26 17:54:29 -2299.366494 0.131777 BFGS: 27 17:54:32 -2299.378452 0.135307 BFGS: 28 17:54:34 -2299.390548 0.121610 BFGS: 29 17:54:38 -2299.402868 0.118458 BFGS: 30 17:54:41 -2299.411392 0.136758 BFGS: 31 17:54:44 -2299.426051 0.137642 BFGS: 32 17:54:45 -2299.437523 0.113857 BFGS: 33 17:54:47 -2299.451417 0.106728 BFGS: 34 17:54:48 -2299.458032 0.082887 BFGS: 35 17:54:50 -2299.463940 0.072345 BFGS: 36 17:54:52 -2299.468606 0.070726 BFGS: 37 17:54:55 -2299.473134 0.067845 BFGS: 38 17:54:58 -2299.474919 0.065303 BFGS: 39 17:55:00 -2299.475372 0.074476 BFGS: 40 17:55:01 -2299.478215 0.082290 BFGS: 41 17:55:03 -2299.480899 0.079661 BFGS: 42 17:55:04 -2299.484369 0.064877 BFGS: 43 17:55:05 -2299.487701 0.051353 BFGS: 44 17:55:06 -2299.490043 0.051981 BFGS: 45 17:55:09 -2299.491608 0.050227 BFGS: 46 17:55:11 -2299.493229 0.050841 BFGS: 47 17:55:12 -2299.492591 0.049065 BFGS: 48 17:55:13 -2299.495615 0.047899 BFGS: 49 17:55:15 -2299.497770 0.052002 BFGS: 50 17:55:17 -2299.499956 0.044774 BFGS: 51 17:55:18 -2299.502502 0.041740 BFGS: 52 17:55:19 -2299.504108 0.040744 BFGS: 53 17:55:20 -2299.502630 0.039895 BFGS: 54 17:55:22 -2299.503807 0.038822 BFGS: 55 17:55:24 -2299.504568 0.038894 BFGS: 56 17:55:26 -2299.506777 0.035692 BFGS: 57 17:55:27 -2299.506663 0.040775 BFGS: 58 17:55:27 -2299.507832 0.034125 BFGS: 59 17:55:28 -2299.511813 0.034078 BFGS: 60 17:55:28 -2299.513210 0.037953 BFGS: 61 17:55:29 -2299.514815 0.037596 BFGS: 62 17:55:30 -2299.515400 0.032852 BFGS: 63 17:55:31 -2299.516785 0.034205 BFGS: 64 17:55:33 -2299.518539 0.046093 BFGS: 65 17:55:34 -2299.520850 0.052049 BFGS: 66 17:55:34 -2299.520461 0.045479 BFGS: 67 17:55:35 -2299.523842 0.049700 BFGS: 68 17:55:37 -2299.525110 0.039368 BFGS: 69 17:55:37 -2299.523499 0.032138 BFGS: 70 17:55:38 -2299.524699 0.033907 BFGS: 71 17:55:39 -2299.525852 0.026617 BFGS: 72 17:55:40 -2299.523770 0.025112 BFGS: 73 17:55:41 -2299.524390 0.024232 BFGS: 74 17:55:42 -2299.522203 0.023536 BFGS: 75 17:55:42 -2299.522499 0.023040 BFGS: 76 17:55:44 -2299.525464 0.022724 BFGS: 77 17:55:46 -2299.524962 0.022629 BFGS: 78 17:55:47 -2299.528798 0.022736 BFGS: 79 17:55:50 -2299.528538 0.022948 BFGS: 80 17:55:53 -2299.529040 0.023463 BFGS: 81 17:55:54 -2299.529402 0.023948 BFGS: 82 17:55:55 -2299.529780 0.024357 BFGS: 83 17:55:57 -2299.530881 0.024468 BFGS: 84 17:55:59 -2299.531178 0.024305 BFGS: 85 17:56:00 -2299.532116 0.023889 BFGS: 86 17:56:01 -2299.533005 0.023415 BFGS: 87 17:56:03 -2299.533287 0.022868 BFGS: 88 17:56:05 -2299.533649 0.022402 BFGS: 89 17:56:08 -2299.534004 0.022046 BFGS: 90 17:56:08 -2299.534397 0.028305 BFGS: 91 17:56:09 -2299.534807 0.033249 BFGS: 92 17:56:10 -2299.535226 0.034979 BFGS: 93 17:56:11 -2299.536909 0.031787 BFGS: 94 17:56:12 -2299.538080 0.026807 BFGS: 95 17:56:13 -2299.540778 0.024861 BFGS: 96 17:56:15 -2299.539682 0.020121 BFGS: 97 17:56:15 -2299.540178 0.021230 BFGS: 98 17:56:16 -2299.540677 0.024733 BFGS: 99 17:56:17 -2299.541452 0.025958 BFGS: 100 17:56:18 -2299.545426 0.021908 BFGS: 101 17:56:19 -2299.546181 0.022757 BFGS: 102 17:56:21 -2299.544903 0.022526 BFGS: 103 17:56:22 -2299.548643 0.024901 BFGS: 104 17:56:23 -2299.551124 0.029383 BFGS: 105 17:56:24 -2299.555016 0.034459 BFGS: 106 17:56:25 -2299.556216 0.042936 BFGS: 107 17:56:25 -2299.558114 0.048005 BFGS: 108 17:56:26 -2299.560114 0.049500 BFGS: 109 17:56:27 -2299.561362 0.048058 BFGS: 110 17:56:28 -2299.562366 0.044007 BFGS: 111 17:56:29 -2299.563367 0.037674 BFGS: 112 17:56:30 -2299.561611 0.029507 BFGS: 113 17:56:32 -2299.562273 0.027169 BFGS: 114 17:56:34 -2299.562419 0.025458 BFGS: 115 17:56:35 -2299.563183 0.021867 BFGS: 116 17:56:35 -2299.563931 0.023631 BFGS: 117 17:56:35 -2299.561778 0.026255 BFGS: 118 17:56:36 -2299.564865 0.024545 BFGS: 119 17:56:37 -2299.565134 0.017345 BFGS: 120 17:56:39 -2299.568106 0.013488 BFGS: 121 17:56:40 -2299.568339 0.012701 BFGS: 122 17:56:41 -2299.563827 0.012215 BFGS: 123 17:56:43 -2299.563421 0.011627 BFGS: 124 17:56:46 -2299.563522 0.011476 BFGS: 125 17:56:48 -2299.563663 0.011119 BFGS: 126 17:56:49 -2299.563797 0.011140 BFGS: 127 17:56:51 -2299.563942 0.014113 BFGS: 128 17:56:53 -2299.564052 0.014504 BFGS: 129 17:56:54 -2299.564244 0.011849 BFGS: 130 17:56:56 -2299.564401 0.010141 BFGS: 131 17:56:58 -2299.564670 0.013372 BFGS: 132 17:56:58 -2299.565050 0.014176 BFGS: 133 17:56:59 -2299.565405 0.014455 BFGS: 134 17:57:00 -2299.565662 0.013297 BFGS: 135 17:57:01 -2299.565847 0.012683 BFGS: 136 17:57:02 -2299.566082 0.013807 BFGS: 137 17:57:03 -2299.566287 0.013885 BFGS: 138 17:57:06 -2299.566506 0.012397 BFGS: 139 17:57:07 -2299.566707 0.012955 BFGS: 140 17:57:08 -2299.566741 0.010674 BFGS: 141 17:57:10 -2299.566091 0.010573 BFGS: 142 17:57:11 -2299.566143 0.010614 BFGS: 143 17:57:12 -2299.566168 0.010490 BFGS: 144 17:57:12 -2299.566235 0.010397 BFGS: 145 17:57:13 -2299.566301 0.010171 BFGS: 146 17:57:14 -2299.566364 0.009977 BFGS: 147 17:57:15 -2299.566470 0.009755 BFGS: 148 17:57:16 -2299.566585 0.014737 BFGS: 149 17:57:17 -2299.566768 0.019369 BFGS: 150 17:57:18 -2299.566963 0.022053 BFGS: 151 17:57:19 -2299.567280 0.020791 BFGS: 152 17:57:20 -2299.567712 0.018215 BFGS: 153 17:57:21 -2299.571374 0.018232 BFGS: 154 17:57:23 -2299.571752 0.013884 BFGS: 155 17:57:24 -2299.572664 0.008737 BFGS: 156 17:57:25 -2299.572888 0.008762 BFGS: 157 17:57:27 -2299.572898 0.009069 BFGS: 158 17:57:28 -2299.572975 0.009246 BFGS: 159 17:57:29 -2299.573011 0.009311 BFGS: 160 17:57:30 -2299.573052 0.009296 BFGS: 161 17:57:32 -2299.573142 0.009220 BFGS: 162 17:57:34 -2299.573242 0.009169 BFGS: 163 17:57:36 -2299.573370 0.008705 BFGS: 164 17:57:37 -2299.573475 0.007962 BFGS: 165 17:57:38 -2299.573540 0.009041 BFGS: 166 17:57:38 -2299.573692 0.010470 BFGS: 167 17:57:39 -2299.573918 0.009800 BFGS: 168 17:57:40 -2299.573954 0.006592 BFGS: 169 17:57:41 -2299.574012 0.006388 BFGS: 170 17:57:42 -2299.574060 0.006201 BFGS: 171 17:57:43 -2299.574076 0.006027 BFGS: 172 17:57:44 -2299.574117 0.005872 BFGS: 173 17:57:45 -2299.574118 0.005737 BFGS: 174 17:57:46 -2299.574143 0.005637 BFGS: 175 17:57:47 -2299.574129 0.005574 BFGS: 176 17:57:47 -2299.574133 0.006749 BFGS: 177 17:57:48 -2299.574876 0.009307 BFGS: 178 17:57:48 -2299.574962 0.012560 BFGS: 179 17:57:49 -2299.575123 0.015794 BFGS: 180 17:57:52 -2299.576063 0.018944 BFGS: 181 17:57:53 -2299.576502 0.020406 BFGS: 182 17:57:54 -2299.577752 0.020702 BFGS: 183 17:57:55 -2299.578825 0.021638 BFGS: 184 17:57:56 -2299.583677 0.022002 BFGS: 185 17:57:58 -2299.589052 0.022127 BFGS: 186 17:58:00 -2299.589607 0.022047 BFGS: 187 17:58:01 -2299.593468 0.021696 BFGS: 188 17:58:03 -2299.593971 0.021224 BFGS: 189 17:58:04 -2299.594363 0.020648 BFGS: 190 17:58:05 -2299.594953 0.020827 BFGS: 191 17:58:05 -2299.595443 0.020963 BFGS: 192 17:58:06 -2299.600118 0.022568 BFGS: 193 17:58:06 -2299.604190 0.023969 BFGS: 194 17:58:07 -2299.606177 0.025230 BFGS: 195 17:58:07 -2299.607601 0.026394 BFGS: 196 17:58:07 -2299.608275 0.027465 BFGS: 197 17:58:08 -2299.611546 0.028358 BFGS: 198 17:58:09 -2299.612775 0.028863 BFGS: 199 17:58:10 -2299.613175 0.029246 BFGS: 200 17:58:11 -2299.613603 0.029034 BFGS: 201 17:58:12 -2299.614855 0.028418 BFGS: 202 17:58:12 -2299.616699 0.026947 BFGS: 203 17:58:13 -2299.617804 0.024602 BFGS: 204 17:58:13 -2299.617510 0.022306 BFGS: 205 17:58:14 -2299.619238 0.022289 BFGS: 206 17:58:14 -2299.619930 0.024553 BFGS: 207 17:58:15 -2299.620988 0.024405 BFGS: 208 17:58:15 -2299.621130 0.025179 BFGS: 209 17:58:16 -2299.621058 0.027936 BFGS: 210 17:58:16 -2299.621495 0.027649 BFGS: 211 17:58:17 -2299.621860 0.029350 BFGS: 212 17:58:18 -2299.622383 0.029378 BFGS: 213 17:58:19 -2299.622059 0.029030 BFGS: 214 17:58:20 -2299.621647 0.028396 BFGS: 215 17:58:21 -2299.624370 0.026761 BFGS: 216 17:58:21 -2299.626496 0.026244 BFGS: 217 17:58:21 -2299.624964 0.030476 BFGS: 218 17:58:22 -2299.627630 0.028405 BFGS: 219 17:58:22 -2299.627169 0.033603 BFGS: 220 17:58:22 -2299.627390 0.036641 BFGS: 221 17:58:23 -2299.628418 0.038734 BFGS: 222 17:58:23 -2299.629489 0.040089 BFGS: 223 17:58:24 -2299.629964 0.040797 BFGS: 224 17:58:24 -2299.629821 0.040913 BFGS: 225 17:58:24 -2299.631064 0.040480 BFGS: 226 17:58:25 -2299.632330 0.039515 BFGS: 227 17:58:26 -2299.632087 0.038012 BFGS: 228 17:58:26 -2299.632600 0.036194 BFGS: 229 17:58:27 -2299.633003 0.035460 BFGS: 230 17:58:28 -2299.633952 0.034162 BFGS: 231 17:58:29 -2299.634876 0.032324 BFGS: 232 17:58:30 -2299.635120 0.029786 BFGS: 233 17:58:31 -2299.633328 0.026616 BFGS: 234 17:58:31 -2299.633181 0.022845 BFGS: 235 17:58:32 -2299.632984 0.018264 BFGS: 236 17:58:33 -2299.630812 0.012529 BFGS: 237 17:58:33 -2299.628988 0.005516 BFGS: 238 17:58:34 -2299.629118 0.004652 BFGS: 239 17:58:35 -2299.628423 0.002537 BFGS: 240 17:58:37 -2299.628434 0.002453 BFGS: 241 17:58:37 -2299.628447 0.002445 BFGS: 242 17:58:38 -2299.628397 0.002520 BFGS: 243 17:58:39 -2299.628397 0.002604 BFGS: 244 17:58:40 -2299.628398 0.002692 BFGS: 245 17:58:41 -2299.628405 0.002713 BFGS: 246 17:58:41 -2299.628402 0.002751 BFGS: 247 17:58:42 -2299.628390 0.002740 BFGS: 248 17:58:42 -2299.628402 0.002748 BFGS: 249 17:58:43 -2299.628436 0.002622 BFGS: 250 17:58:44 -2299.628373 0.002526 BFGS: 251 17:58:45 -2299.628472 0.003244 BFGS: 252 17:58:46 -2299.631372 0.003030 BFGS: 253 17:58:47 -2299.634136 0.001165 BFGS: 254 17:58:47 -2299.634167 0.000571 BFGS: 255 17:58:48 -2299.634077 0.000253 BFGS: 256 17:58:49 -2299.634068 0.000078 BFGS: 257 17:58:51 -2299.634078 0.000038 BFGS: 258 17:58:53 -2299.634067 0.000031 BFGS: 259 17:58:54 -2299.634075 0.000013 BFGS: 260 17:58:57 -2299.634062 0.000006 BFGS: 261 17:58:59 -2299.634065 0.000002 BFGS: 262 17:59:01 -2299.634069 0.000001 BFGS: 263 17:59:02 -2299.634062 0.000001 BFGS: 264 17:59:03 -2299.634051 0.000001 BFGS: 265 17:59:05 -2299.634059 0.000001 BFGS: 266 17:59:05 -2299.634065 0.000001 BFGS: 267 17:59:07 -2299.634054 0.000000 BFGS: 268 17:59:08 -2299.634074 0.000002 BFGS: 269 17:59:08 -2299.634059 0.000000 BFGS: 270 17:59:09 -2299.634062 0.000001 BFGS: 271 17:59:10 -2299.634060 0.000000 BFGS: 272 17:59:11 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18:46:59 -2299.634060 0.000000 BFGS: 9957 18:46:59 -2299.634057 0.000000 BFGS: 9958 18:46:59 -2299.634060 0.000000 BFGS: 9959 18:47:00 -2299.634057 0.000000 BFGS: 9960 18:47:00 -2299.634059 0.000000 BFGS: 9961 18:47:01 -2299.634058 0.000000 BFGS: 9962 18:47:01 -2299.634060 0.000000 BFGS: 9963 18:47:02 -2299.634057 0.000000 BFGS: 9964 18:47:02 -2299.634058 0.000000 BFGS: 9965 18:47:03 -2299.634059 0.000000 BFGS: 9966 18:47:03 -2299.634057 0.000000 BFGS: 9967 18:47:03 -2299.634058 0.000000 BFGS: 9968 18:47:04 -2299.634058 0.000000 BFGS: 9969 18:47:04 -2299.634060 0.000000 BFGS: 9970 18:47:04 -2299.634059 0.000000 BFGS: 9971 18:47:05 -2299.634058 0.000000 BFGS: 9972 18:47:05 -2299.634058 0.000000 BFGS: 9973 18:47:05 -2299.634057 0.000000 BFGS: 9974 18:47:06 -2299.634061 0.000000 BFGS: 9975 18:47:06 -2299.634057 0.000000 BFGS: 9976 18:47:06 -2299.634058 0.000000 BFGS: 9977 18:47:07 -2299.634060 0.000000 BFGS: 9978 18:47:07 -2299.634056 0.000000 BFGS: 9979 18:47:08 -2299.634060 0.000000 BFGS: 9980 18:47:08 -2299.634059 0.000000 BFGS: 9981 18:47:08 -2299.634059 0.000000 BFGS: 9982 18:47:09 -2299.634057 0.000000 BFGS: 9983 18:47:09 -2299.634061 0.000000 BFGS: 9984 18:47:10 -2299.634056 0.000000 BFGS: 9985 18:47:10 -2299.634061 0.000000 BFGS: 9986 18:47:11 -2299.634056 0.000000 BFGS: 9987 18:47:11 -2299.634057 0.000000 BFGS: 9988 18:47:12 -2299.634059 0.000000 BFGS: 9989 18:47:12 -2299.634059 0.000000 BFGS: 9990 18:47:13 -2299.634059 0.000000 BFGS: 9991 18:47:13 -2299.634058 0.000000 BFGS: 9992 18:47:14 -2299.634059 0.000000 BFGS: 9993 18:47:14 -2299.634058 0.000000 BFGS: 9994 18:47:15 -2299.634059 0.000000 BFGS: 9995 18:47:15 -2299.634058 0.000000 BFGS: 9996 18:47:16 -2299.634057 0.000000 BFGS: 9997 18:47:17 -2299.634057 0.000000 BFGS: 9998 18:47:17 -2299.634057 0.000000 BFGS: 9999 18:47:18 -2299.634060 0.000000 BFGS: 10000 18:47:18 -2299.634058 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.553891540471976e-08 eV/Angstrom Maximum stress component: 4.368750285030403e-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', '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', 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3.11627609e-01 1.83047302e-01] [1.74826961e-01 8.11627609e-01 8.16952698e-01] [8.25173039e-01 8.11627609e-01 1.83047302e-01] [3.25173039e-01 6.88372391e-01 1.83047302e-01] [6.74826961e-01 6.88372391e-01 8.16952698e-01] [8.25173039e-01 1.88372391e-01 1.83047302e-01] [1.74826961e-01 1.88372391e-01 8.16952698e-01] [4.33804562e-01 8.16010770e-01 7.20577632e-01] [5.66195438e-01 8.16010770e-01 2.79422368e-01] [9.33804562e-01 3.16010770e-01 7.20577632e-01] [6.61954379e-02 3.16010770e-01 2.79422368e-01] [5.66195438e-01 1.83989230e-01 2.79422368e-01] [4.33804562e-01 1.83989230e-01 7.20577632e-01] [6.61954379e-02 6.83989230e-01 2.79422368e-01] [9.33804562e-01 6.83989230e-01 7.20577632e-01] [8.30370292e-01 1.86587433e-01 3.70693739e-02] [1.69629708e-01 1.86587433e-01 9.62930626e-01] [3.30370292e-01 6.86587433e-01 3.70693739e-02] [6.69629708e-01 6.86587433e-01 9.62930626e-01] [1.69629708e-01 8.13412567e-01 9.62930626e-01] [8.30370292e-01 8.13412567e-01 3.70693739e-02] [6.69629708e-01 3.13412567e-01 9.62930626e-01] [3.30370292e-01 3.13412567e-01 3.70693739e-02]] cellpar = Cell([[30.738388264469183, -3.6025248233217394e-19, 0.020992929353320477], [-1.071884389440799e-19, 8.524431264550225, 7.546103773478256e-19], [-27.256285179540555, 1.3897461745724444e-18, 12.006351939691486]]) forces = [[ 1.61600379e-21 -1.84968221e-41 6.07706720e-24] [-4.87055724e-21 4.51279634e-22 -8.29978006e-24] [ 4.88183018e-21 -9.02559267e-22 3.33406928e-24] [ 1.63854966e-21 -4.51279634e-22 -3.85435435e-24] [ 9.66447999e-09 4.13962905e-27 4.77883029e-08] [-9.66447999e-09 -4.13962905e-27 -4.77883029e-08] [ 9.66447999e-09 4.13962905e-27 4.77883029e-08] [-9.66447999e-09 -4.13962905e-27 -4.77883029e-08] [ 4.00606704e-08 2.03635011e-27 2.81809320e-08] [-4.00606704e-08 -2.03635011e-27 -2.81809320e-08] [ 4.00606704e-08 2.03635011e-27 2.81809320e-08] [-4.00606704e-08 -2.03635011e-27 -2.81809320e-08] [-5.56472323e-08 4.14601552e-27 3.92155429e-08] [ 5.56472323e-08 -4.14601552e-27 -3.92155429e-08] [-5.56472323e-08 4.14601552e-27 3.92155429e-08] [ 5.56472323e-08 -4.14601552e-27 -3.92155429e-08] [-9.44247332e-10 1.63939367e-28 1.71689621e-09] [ 9.44247332e-10 -1.63939367e-28 -1.71689621e-09] [-9.44247332e-10 1.63939367e-28 1.71689621e-09] [ 9.44247332e-10 -1.63939367e-28 -1.71689621e-09] [ 2.26866162e-09 -3.23463390e-28 -3.33386757e-09] [-2.26866162e-09 3.23463390e-28 3.33386757e-09] [ 2.26866162e-09 -3.23463390e-28 -3.33386757e-09] [-2.26866162e-09 3.23463390e-28 3.33386757e-09] [-2.55290777e-09 -1.06183184e-28 -1.53087554e-09] [ 2.55290777e-09 1.06183184e-28 1.53087554e-09] [-2.55290777e-09 -1.06183184e-28 -1.53087554e-09] [ 2.55290777e-09 1.06183184e-28 1.53087554e-09] [ 6.21502876e-08 -1.75295659e-27 -1.14685639e-08] [-6.21502876e-08 1.75295659e-27 1.14685639e-08] [ 6.21502876e-08 -1.75295659e-27 -1.14685639e-08] [-6.21502876e-08 1.75295659e-27 1.14685639e-08] [-6.56342665e-08 -2.10648020e-08 -1.25133333e-08] [ 6.56342665e-08 -2.10648020e-08 1.25133333e-08] [-6.56342665e-08 -2.10648020e-08 -1.25133333e-08] [ 6.56342665e-08 -2.10648020e-08 1.25133333e-08] [ 6.56342665e-08 2.10648020e-08 1.25133333e-08] [-6.56342665e-08 2.10648020e-08 -1.25133333e-08] [ 6.56342665e-08 2.10648020e-08 1.25133333e-08] [-6.56342665e-08 2.10648020e-08 -1.25133333e-08] [ 1.15488500e-08 -3.49334047e-08 -5.36722999e-09] [-1.15488500e-08 -3.49334047e-08 5.36722999e-09] [ 1.15488500e-08 -3.49334047e-08 -5.36722999e-09] [-1.15488500e-08 -3.49334047e-08 5.36722999e-09] [-1.15488500e-08 3.49334047e-08 5.36722999e-09] [ 1.15488500e-08 3.49334047e-08 -5.36722999e-09] [-1.15488500e-08 3.49334047e-08 5.36722999e-09] [ 1.15488500e-08 3.49334047e-08 -5.36722999e-09] [-8.55389154e-08 -2.07647612e-08 2.19971445e-08] [ 8.55389154e-08 -2.07647612e-08 -2.19971445e-08] [-8.55389154e-08 -2.07647612e-08 2.19971445e-08] [ 8.55389154e-08 -2.07647612e-08 -2.19971445e-08] [ 8.55389154e-08 2.07647612e-08 -2.19971445e-08] [-8.55389154e-08 2.07647612e-08 2.19971445e-08] [ 8.55389154e-08 2.07647612e-08 -2.19971445e-08] [-8.55389154e-08 2.07647612e-08 2.19971445e-08] [-1.09197302e-08 -4.37837780e-09 -4.70496903e-09] [ 1.09197302e-08 -4.37837780e-09 4.70496903e-09] [-1.09197302e-08 -4.37837780e-09 -4.70496903e-09] [ 1.09197302e-08 -4.37837780e-09 4.70496903e-09] [ 1.09197302e-08 4.37837780e-09 4.70496903e-09] [-1.09197302e-08 4.37837780e-09 -4.70496903e-09] [ 1.09197302e-08 4.37837780e-09 4.70496903e-09] [-1.09197302e-08 4.37837780e-09 -4.70496903e-09] [-6.81541279e-08 7.18828415e-09 7.29497305e-09] [ 6.81541279e-08 7.18828415e-09 -7.29497305e-09] [-6.81541279e-08 7.18828415e-09 7.29497305e-09] [ 6.81541279e-08 7.18828415e-09 -7.29497305e-09] [ 6.81541279e-08 -7.18828415e-09 -7.29497305e-09] [-6.81541279e-08 -7.18828415e-09 7.29497305e-09] [ 6.81541279e-08 -7.18828415e-09 -7.29497305e-09] [-6.81541279e-08 -7.18828415e-09 7.29497305e-09] [-8.95964801e-09 5.56011590e-09 1.90190951e-09] [ 8.95964801e-09 5.56011590e-09 -1.90190951e-09] [-8.95964801e-09 5.56011590e-09 1.90190951e-09] [ 8.95964801e-09 5.56011590e-09 -1.90190951e-09] [ 8.95964801e-09 -5.56011590e-09 -1.90190951e-09] [-8.95964801e-09 -5.56011590e-09 1.90190951e-09] [ 8.95964801e-09 -5.56011590e-09 -1.90190951e-09] [-8.95964801e-09 -5.56011590e-09 1.90190951e-09] [-4.93117125e-09 5.99192231e-09 -7.48098155e-09] [ 4.93117125e-09 5.99192231e-09 7.48098155e-09] [-4.93117125e-09 5.99192231e-09 -7.48098155e-09] [ 4.93117125e-09 5.99192231e-09 7.48098155e-09] [ 4.93117125e-09 -5.99192231e-09 7.48098155e-09] [-4.93117125e-09 -5.99192231e-09 -7.48098155e-09] [ 4.93117125e-09 -5.99192231e-09 7.48098155e-09] [-4.93117125e-09 -5.99192231e-09 -7.48098155e-09] [ 2.00672968e-08 8.69474437e-09 -3.68764290e-08] [-2.00672968e-08 8.69474437e-09 3.68764290e-08] [ 2.00672968e-08 8.69474437e-09 -3.68764290e-08] [-2.00672968e-08 8.69474437e-09 3.68764290e-08] [-2.00672968e-08 -8.69474437e-09 3.68764290e-08] [ 2.00672968e-08 -8.69474437e-09 -3.68764290e-08] [-2.00672968e-08 -8.69474437e-09 3.68764290e-08] [ 2.00672968e-08 -8.69474437e-09 -3.68764290e-08] [-5.90647091e-08 1.17154650e-08 -3.29242704e-09] [ 5.90647091e-08 1.17154650e-08 3.29242704e-09] [-5.90647091e-08 1.17154650e-08 -3.29242704e-09] [ 5.90647091e-08 1.17154650e-08 3.29242704e-09] [ 5.90647091e-08 -1.17154650e-08 3.29242704e-09] [-5.90647091e-08 -1.17154650e-08 -3.29242704e-09] [ 5.90647091e-08 -1.17154650e-08 3.29242704e-09] [-5.90647091e-08 -1.17154650e-08 -3.29242704e-09] [-1.81906624e-08 2.15257885e-08 -8.01457558e-09] [ 1.81906624e-08 2.15257885e-08 8.01457558e-09] [-1.81906624e-08 2.15257885e-08 -8.01457558e-09] [ 1.81906624e-08 2.15257885e-08 8.01457558e-09] [ 1.81906624e-08 -2.15257885e-08 8.01457558e-09] [-1.81906624e-08 -2.15257885e-08 -8.01457558e-09] [ 1.81906624e-08 -2.15257885e-08 8.01457558e-09] [-1.81906624e-08 -2.15257885e-08 -8.01457558e-09] [ 1.16684031e-09 -5.01803773e-10 -3.81434432e-09] [-1.16684031e-09 -5.01803773e-10 3.81434432e-09] [ 1.16684031e-09 -5.01803773e-10 -3.81434432e-09] [-1.16684031e-09 -5.01803773e-10 3.81434432e-09] [-1.16684031e-09 5.01803773e-10 3.81434432e-09] [ 1.16684031e-09 5.01803773e-10 -3.81434432e-09] [-1.16684031e-09 5.01803773e-10 3.81434432e-09] [ 1.16684031e-09 5.01803773e-10 -3.81434432e-09] [-6.21058820e-08 3.71955473e-08 -8.76785696e-09] [ 6.21058820e-08 3.71955473e-08 8.76785696e-09] [-6.21058820e-08 3.71955473e-08 -8.76785696e-09] [ 6.21058820e-08 3.71955473e-08 8.76785696e-09] [ 6.21058820e-08 -3.71955473e-08 8.76785696e-09] [-6.21058820e-08 -3.71955473e-08 -8.76785696e-09] [ 6.21058820e-08 -3.71955473e-08 8.76785696e-09] [-6.21058820e-08 -3.71955473e-08 -8.76785696e-09] [ 3.62374710e-09 -5.22700592e-09 3.96031639e-09] [-3.62374710e-09 -5.22700592e-09 -3.96031639e-09] [ 3.62374710e-09 -5.22700592e-09 3.96031639e-09] [-3.62374710e-09 -5.22700592e-09 -3.96031639e-09] [-3.62374710e-09 5.22700592e-09 -3.96031639e-09] [ 3.62374710e-09 5.22700592e-09 3.96031639e-09] [-3.62374710e-09 5.22700592e-09 -3.96031639e-09] [ 3.62374710e-09 5.22700592e-09 3.96031639e-09] [ 3.95012407e-08 -7.29359470e-08 1.42776082e-08] [-3.95012407e-08 -7.29359470e-08 -1.42776082e-08] [ 3.95012407e-08 -7.29359470e-08 1.42776082e-08] [-3.95012407e-08 -7.29359470e-08 -1.42776082e-08] [-3.95012407e-08 7.29359470e-08 -1.42776082e-08] [ 3.95012407e-08 7.29359470e-08 1.42776082e-08] [-3.95012407e-08 7.29359470e-08 -1.42776082e-08] [ 3.95012407e-08 7.29359470e-08 1.42776082e-08] [ 2.59184964e-08 1.34115359e-09 -3.09408105e-09] [-2.59184964e-08 1.34115359e-09 3.09408105e-09] [ 2.59184964e-08 1.34115359e-09 -3.09408105e-09] [-2.59184964e-08 1.34115359e-09 3.09408105e-09] [-2.59184964e-08 -1.34115359e-09 3.09408105e-09] [ 2.59184964e-08 -1.34115359e-09 -3.09408105e-09] [-2.59184964e-08 -1.34115359e-09 3.09408105e-09] [ 2.59184964e-08 -1.34115359e-09 -3.09408105e-09] [-7.54910778e-09 -1.93690152e-09 -3.65512785e-09] [ 7.54910778e-09 -1.93690152e-09 3.65512785e-09] [-7.54910778e-09 -1.93690152e-09 -3.65512785e-09] [ 7.54910778e-09 -1.93690152e-09 3.65512785e-09] [ 7.54910778e-09 1.93690152e-09 3.65512785e-09] [-7.54910778e-09 1.93690152e-09 -3.65512785e-09] [ 7.54910778e-09 1.93690152e-09 3.65512785e-09] [-7.54910778e-09 1.93690152e-09 -3.65512785e-09] [ 5.47111687e-09 9.42708111e-10 4.88151040e-09] [-5.47111687e-09 9.42708111e-10 -4.88151040e-09] [ 5.47111687e-09 9.42708111e-10 4.88151040e-09] [-5.47111687e-09 9.42708111e-10 -4.88151040e-09] [-5.47111687e-09 -9.42708111e-10 -4.88151040e-09] [ 5.47111687e-09 -9.42708111e-10 4.88151040e-09] [-5.47111687e-09 -9.42708111e-10 -4.88151040e-09] [ 5.47111687e-09 -9.42708111e-10 4.88151040e-09]] stress = [-4.36875029e-10 -3.80319402e-11 -2.93046055e-10 3.65630789e-30 2.55587423e-10 -5.82069262e-30] energy per atom = -13.688297964152087 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0