element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI108_71_egkl2n2o_hlno Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', '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: ['14.3344', '1.3363726', '0.52776538', '0.28813351', '0.25009714', '0.65337261', '0.70188128', '0.67655793', '0.22705716', '0.20681202', '0.71781097', '0.65583024', '0.40882094', '0.10381604', '0.29895378', '0.083541868', '0.090985543', '0.17961002', '0.25077624', '0.74891487', '0.61416299', '0.67630327', '0.70199044', '0.67522333', '0.79350697'] 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 = [[0.28813351 0. 0. ] [0. 0.25009714 0. ] [0.25 0.25 0.25 ] [0. 0.70188128 0.67655793] [0.71781097 0.65583024 0. ] [0.40882094 0.10381604 0. ] [0.59098554 0.67961002 0.75077624] [0.24891487 0.11416299 0.17630327] [0. 0.65337261 0.5 ] [0. 0.22705716 0.20681202] [0.29895378 0.08354187 0. ] [0.20199044 0.17522333 0.29350697]] spacegroup = 71 cell = [[14.3344, 0, 0], [0, 19.1561, 0], [0, 0, 7.5652]] ========================================= Step Time Energy fmax BFGS: 0 15:12:51 -707.348002 1.083379 BFGS: 1 15:12:51 -708.279688 0.813037 BFGS: 2 15:12:51 -708.737301 4.982387 BFGS: 3 15:12:51 -709.290282 1.273159 BFGS: 4 15:12:51 -709.598560 0.546844 BFGS: 5 15:12:51 -709.724567 0.408051 BFGS: 6 15:12:51 -709.891696 0.409298 BFGS: 7 15:12:51 -709.956588 0.361429 BFGS: 8 15:12:52 -710.022655 0.846543 BFGS: 9 15:12:52 -710.056071 0.282717 BFGS: 10 15:12:52 -710.080940 0.301626 BFGS: 11 15:12:52 -710.092175 0.313975 BFGS: 12 15:12:52 -710.096987 2.264508 BFGS: 13 15:12:53 -710.100527 0.341330 BFGS: 14 15:12:54 -710.118111 0.329902 BFGS: 15 15:12:55 -710.174928 0.571221 BFGS: 16 15:12:55 -710.120443 2.995083 BFGS: 17 15:12:56 -710.192420 0.519742 BFGS: 18 15:12:56 -710.215654 0.342193 BFGS: 19 15:12:57 -710.248376 0.597545 BFGS: 20 15:12:58 -710.271419 0.688299 BFGS: 21 15:12:58 -710.311201 0.604960 BFGS: 22 15:12:59 -710.348175 0.555747 BFGS: 23 15:12:59 -710.382974 0.478586 BFGS: 24 15:13:00 -710.416127 0.401839 BFGS: 25 15:13:00 -710.447347 0.356401 BFGS: 26 15:13:01 -710.477927 0.278653 BFGS: 27 15:13:01 -710.507301 0.281025 BFGS: 28 15:13:02 -710.535552 0.282326 BFGS: 29 15:13:03 -710.562861 0.282688 BFGS: 30 15:13:03 -710.589383 0.282152 BFGS: 31 15:13:04 -710.615290 0.280774 BFGS: 32 15:13:04 -710.640455 0.275891 BFGS: 33 15:13:05 -710.666131 0.272631 BFGS: 34 15:13:05 -710.690743 0.268415 BFGS: 35 15:13:07 -710.715430 0.263275 BFGS: 36 15:13:07 -710.740219 0.257409 BFGS: 37 15:13:07 -710.765107 0.251254 BFGS: 38 15:13:08 -710.790096 0.255370 BFGS: 39 15:13:08 -710.815163 0.257066 BFGS: 40 15:13:09 -710.840261 0.256216 BFGS: 41 15:13:09 -710.865311 0.252697 BFGS: 42 15:13:10 -710.890202 0.246366 BFGS: 43 15:13:10 -710.914781 0.237019 BFGS: 44 15:13:10 -710.938851 0.224588 BFGS: 45 15:13:11 -710.962147 0.208756 BFGS: 46 15:13:11 -710.984334 0.189207 BFGS: 47 15:13:12 -711.005237 0.165464 BFGS: 48 15:13:12 -711.027253 0.174603 BFGS: 49 15:13:13 -711.043528 0.181628 BFGS: 50 15:13:13 -711.048707 0.172832 BFGS: 51 15:13:14 -711.053191 0.345359 BFGS: 52 15:13:14 -711.050371 0.181400 BFGS: 53 15:13:15 -711.051710 0.115354 BFGS: 54 15:13:15 -711.056367 0.139521 BFGS: 55 15:13:15 -711.067081 0.190424 BFGS: 56 15:13:16 -711.076449 0.191041 BFGS: 57 15:13:16 -711.085567 0.197250 BFGS: 58 15:13:17 -711.094634 0.197224 BFGS: 59 15:13:17 -711.103894 0.192513 BFGS: 60 15:13:18 -711.113621 0.184041 BFGS: 61 15:13:18 -711.124089 0.171473 BFGS: 62 15:13:19 -711.135688 0.153895 BFGS: 63 15:13:19 -711.147252 0.159410 BFGS: 64 15:13:20 -711.158391 0.165444 BFGS: 65 15:13:20 -711.163108 0.138550 BFGS: 66 15:13:21 -711.164916 0.123395 BFGS: 67 15:13:21 -711.163545 0.150093 BFGS: 68 15:13:22 -711.165278 0.169628 BFGS: 69 15:13:22 -711.171253 0.138379 BFGS: 70 15:13:23 -711.182356 0.154357 BFGS: 71 15:13:23 -711.191275 0.147602 BFGS: 72 15:13:23 -711.198863 0.152394 BFGS: 73 15:13:24 -711.205576 0.105901 BFGS: 74 15:13:24 -711.208652 0.072303 BFGS: 75 15:13:25 -711.209624 0.066745 BFGS: 76 15:13:25 -711.208882 0.079564 BFGS: 77 15:13:26 -711.208416 0.079857 BFGS: 78 15:13:26 -711.208675 0.072202 BFGS: 79 15:13:27 -711.209991 0.065306 BFGS: 80 15:13:27 -711.211851 0.071484 BFGS: 81 15:13:27 -711.213497 0.070266 BFGS: 82 15:13:28 -711.214782 0.063825 BFGS: 83 15:13:28 -711.215768 0.054524 BFGS: 84 15:13:29 -711.216585 0.060826 BFGS: 85 15:13:29 -711.217839 0.080201 BFGS: 86 15:13:30 -711.220330 0.094312 BFGS: 87 15:13:30 -711.223297 0.096773 BFGS: 88 15:13:31 -711.226939 0.078662 BFGS: 89 15:13:31 -711.231083 0.065684 BFGS: 90 15:13:32 -711.234648 0.063393 BFGS: 91 15:13:32 -711.237930 0.056064 BFGS: 92 15:13:33 -711.238342 0.056834 BFGS: 93 15:13:34 -711.237581 0.058502 BFGS: 94 15:13:34 -711.237719 0.059968 BFGS: 95 15:13:35 -711.236872 0.059996 BFGS: 96 15:13:35 -711.237302 0.060091 BFGS: 97 15:13:36 -711.237213 0.059956 BFGS: 98 15:13:36 -711.237169 0.059776 BFGS: 99 15:13:37 -711.236706 0.059648 BFGS: 100 15:13:37 -711.237279 0.059485 BFGS: 101 15:13:38 -711.237379 0.059396 BFGS: 102 15:13:39 -711.236064 0.058895 BFGS: 103 15:13:39 -711.236527 0.058518 BFGS: 104 15:13:40 -711.238500 0.089766 BFGS: 105 15:13:41 -711.240924 0.108794 BFGS: 106 15:13:41 -711.243255 0.104760 BFGS: 107 15:13:42 -711.245417 0.081959 BFGS: 108 15:13:43 -711.247199 0.051912 BFGS: 109 15:13:43 -711.247636 0.051911 BFGS: 110 15:13:44 -711.247468 0.052142 BFGS: 111 15:13:44 -711.247192 0.052410 BFGS: 112 15:13:45 -711.247125 0.052413 BFGS: 113 15:13:45 -711.247159 0.052294 BFGS: 114 15:13:45 -711.247218 0.052190 BFGS: 115 15:13:46 -711.247287 0.052090 BFGS: 116 15:13:46 -711.247303 0.052062 BFGS: 117 15:13:47 -711.247316 0.052017 BFGS: 118 15:13:47 -711.247290 0.052025 BFGS: 119 15:13:48 -711.247223 0.052074 BFGS: 120 15:13:48 -711.247183 0.052113 BFGS: 121 15:13:49 -711.247137 0.052163 BFGS: 122 15:13:49 -711.247075 0.052235 BFGS: 123 15:13:50 -711.246973 0.052355 BFGS: 124 15:13:50 -711.246814 0.052545 BFGS: 125 15:13:51 -711.246561 0.052846 BFGS: 126 15:13:51 -711.246171 0.053299 BFGS: 127 15:13:52 -711.245595 0.053935 BFGS: 128 15:13:52 -711.244811 0.054695 BFGS: 129 15:13:52 -711.243949 0.055195 BFGS: 130 15:13:52 -711.243701 0.080866 BFGS: 131 15:13:53 -711.244926 0.102479 BFGS: 132 15:13:53 -711.247507 0.112675 BFGS: 133 15:13:54 -711.250882 0.113258 BFGS: 134 15:13:54 -711.254790 0.106727 BFGS: 135 15:13:54 -711.259011 0.094421 BFGS: 136 15:13:55 -711.263348 0.077084 BFGS: 137 15:13:55 -711.267632 0.054935 BFGS: 138 15:13:55 -711.271743 0.027163 BFGS: 139 15:13:56 -711.274031 0.005463 BFGS: 140 15:13:56 -711.274142 0.002122 BFGS: 141 15:13:57 -711.274197 0.000312 BFGS: 142 15:13:57 -711.274191 0.000080 BFGS: 143 15:13:58 -711.274190 0.000005 BFGS: 144 15:13:58 -711.274190 0.000001 BFGS: 145 15:13:58 -711.274189 0.000000 BFGS: 146 15:13:59 -711.274189 0.000000 BFGS: 147 15:13:59 -711.274189 0.000000 BFGS: 148 15:13:59 -711.274189 0.000000 BFGS: 149 15:14:00 -711.274189 0.000000 BFGS: 150 15:14:00 -711.274189 0.000000 BFGS: 151 15:14:01 -711.274189 0.000000 BFGS: 152 15:14:01 -711.274189 0.000000 BFGS: 153 15:14:02 -711.274189 0.000000 BFGS: 154 15:14:02 -711.274189 0.000000 BFGS: 155 15:14:03 -711.274189 0.000000 BFGS: 156 15:14:03 -711.274189 0.000000 BFGS: 157 15:14:03 -711.274190 0.000000 BFGS: 158 15:14:04 -711.274189 0.000000 BFGS: 159 15:14:04 -711.274189 0.000000 BFGS: 160 15:14:04 -711.274189 0.000000 BFGS: 161 15:14:04 -711.274189 0.000000 BFGS: 162 15:14:05 -711.274189 0.000000 BFGS: 163 15:14:05 -711.274190 0.000000 BFGS: 164 15:14:05 -711.274190 0.000000 BFGS: 165 15:14:06 -711.274190 0.000001 BFGS: 166 15:14:06 -711.274190 0.000000 BFGS: 167 15:14:07 -711.274190 0.000000 BFGS: 168 15:14:07 -711.274189 0.000000 BFGS: 169 15:14:07 -711.274189 0.000000 BFGS: 170 15:14:08 -711.274190 0.000000 BFGS: 171 15:14:09 -711.274189 0.000000 BFGS: 172 15:14:09 -711.274189 0.000000 BFGS: 173 15:14:09 -711.274189 0.000000 BFGS: 174 15:14:10 -711.274189 0.000000 BFGS: 175 15:14:10 -711.274189 0.000000 BFGS: 176 15:14:11 -711.274189 0.000000 BFGS: 177 15:14:11 -711.274189 0.000000 BFGS: 178 15:14:11 -711.274189 0.000000 BFGS: 179 15:14:12 -711.274189 0.000000 BFGS: 180 15:14:12 -711.274189 0.000000 BFGS: 181 15:14:13 -711.274189 0.000000 BFGS: 182 15:14:13 -711.274189 0.000000 BFGS: 183 15:14:14 -711.274189 0.000000 BFGS: 184 15:14:15 -711.274189 0.000000 BFGS: 185 15:14:15 -711.274189 0.000000 BFGS: 186 15:14:16 -711.274190 0.000000 BFGS: 187 15:14:17 -711.274189 0.000000 BFGS: 188 15:14:17 -711.274189 0.000000 BFGS: 189 15:14:17 -711.274189 0.000000 BFGS: 190 15:14:18 -711.274189 0.000002 BFGS: 191 15:14:18 -711.274190 0.000002 BFGS: 192 15:14:19 -711.274189 0.000002 BFGS: 193 15:14:19 -711.274189 0.000005 BFGS: 194 15:14:20 -711.274189 0.000001 BFGS: 195 15:14:20 -711.274189 0.000000 BFGS: 196 15:14:21 -711.274189 0.000001 BFGS: 197 15:14:21 -711.274189 0.000000 BFGS: 198 15:14:22 -711.274189 0.000000 BFGS: 199 15:14:22 -711.274189 0.000000 BFGS: 200 15:14:23 -711.274189 0.000000 BFGS: 201 15:14:23 -711.274189 0.000000 BFGS: 202 15:14:23 -711.274189 0.000000 BFGS: 203 15:14:24 -711.274189 0.000000 BFGS: 204 15:14:24 -711.274189 0.000000 BFGS: 205 15:14:25 -711.274189 0.000000 BFGS: 206 15:14:25 -711.274189 0.000000 BFGS: 207 15:14:26 -711.274190 0.000000 BFGS: 208 15:14:26 -711.274189 0.000000 BFGS: 209 15:14:27 -711.274190 0.000000 BFGS: 210 15:14:27 -711.274189 0.000000 BFGS: 211 15:14:27 -711.274189 0.000000 BFGS: 212 15:14:27 -711.274190 0.000000 BFGS: 213 15:14:27 -711.274190 0.000000 BFGS: 214 15:14:27 -711.274190 0.000000 BFGS: 215 15:14:28 -711.274190 0.000000 BFGS: 216 15:14:28 -711.274189 0.000000 BFGS: 217 15:14:28 -711.274190 0.000000 BFGS: 218 15:14:29 -711.274189 0.000000 BFGS: 219 15:14:29 -711.274189 0.000000 BFGS: 220 15:14:30 -711.274189 0.000000 BFGS: 221 15:14:30 -711.274189 0.000000 BFGS: 222 15:14:31 -711.274189 0.000000 BFGS: 223 15:14:31 -711.274189 0.000000 BFGS: 224 15:14:32 -711.274189 0.000000 BFGS: 225 15:14:33 -711.274189 0.000000 BFGS: 226 15:14:33 -711.274189 0.000000 BFGS: 227 15:14:34 -711.274189 0.000000 BFGS: 228 15:14:35 -711.274189 0.000000 BFGS: 229 15:14:36 -711.274189 0.000000 BFGS: 230 15:14:36 -711.274189 0.000000 BFGS: 231 15:14:37 -711.274189 0.000000 BFGS: 232 15:14:38 -711.274189 0.000000 BFGS: 233 15:14:38 -711.274189 0.000000 BFGS: 234 15:14:39 -711.274189 0.000000 BFGS: 235 15:14:40 -711.274189 0.000000 BFGS: 236 15:14:40 -711.274189 0.000000 BFGS: 237 15:14:40 -711.274189 0.000000 BFGS: 238 15:14:41 -711.274189 0.000000 BFGS: 239 15:14:41 -711.274189 0.000000 BFGS: 240 15:14:42 -711.274189 0.000000 BFGS: 241 15:14:42 -711.274189 0.000000 BFGS: 242 15:14:43 -711.274189 0.000000 BFGS: 243 15:14:43 -711.274189 0.000000 BFGS: 244 15:14:44 -711.274189 0.000000 BFGS: 245 15:14:44 -711.274189 0.000000 BFGS: 246 15:14:45 -711.274189 0.000000 BFGS: 247 15:14:45 -711.274190 0.000000 BFGS: 248 15:14:46 -711.274190 0.000000 BFGS: 249 15:14:46 -711.274190 0.000000 BFGS: 250 15:14:47 -711.274190 0.000000 BFGS: 251 15:14:47 -711.274189 0.000000 BFGS: 252 15:14:48 -711.274189 0.000000 BFGS: 253 15:14:48 -711.274189 0.000000 BFGS: 254 15:14:49 -711.274189 0.000000 BFGS: 255 15:14:49 -711.274189 0.000000 BFGS: 256 15:14:50 -711.274189 0.000000 BFGS: 257 15:14:50 -711.274190 0.000000 BFGS: 258 15:14:51 -711.274190 0.000001 BFGS: 259 15:14:51 -711.274190 0.000001 BFGS: 260 15:14:52 -711.274190 0.000001 BFGS: 261 15:14:52 -711.274190 0.000001 BFGS: 262 15:14:53 -711.274189 0.000000 BFGS: 263 15:14:53 -711.274189 0.000001 BFGS: 264 15:14:53 -711.274189 0.000000 BFGS: 265 15:14:54 -711.274189 0.000001 BFGS: 266 15:14:55 -711.274189 0.000000 BFGS: 267 15:14:55 -711.274189 0.000001 BFGS: 268 15:14:56 -711.274190 0.000001 BFGS: 269 15:14:56 -711.274190 0.000000 BFGS: 270 15:14:57 -711.274189 0.000000 BFGS: 271 15:14:57 -711.274189 0.000000 BFGS: 272 15:14:57 -711.274190 0.000000 BFGS: 273 15:14:58 -711.274190 0.000001 BFGS: 274 15:14:58 -711.274190 0.000000 BFGS: 275 15:14:59 -711.274189 0.000001 BFGS: 276 15:14:59 -711.274189 0.000000 BFGS: 277 15:15:00 -711.274190 0.000001 BFGS: 278 15:15:00 -711.274190 0.000000 BFGS: 279 15:15:00 -711.274189 0.000000 BFGS: 280 15:15:01 -711.274189 0.000000 BFGS: 281 15:15:01 -711.274190 0.000000 BFGS: 282 15:15:02 -711.274190 0.000000 BFGS: 283 15:15:02 -711.274190 0.000000 BFGS: 284 15:15:02 -711.274190 0.000000 BFGS: 285 15:15:03 -711.274190 0.000000 BFGS: 286 15:15:03 -711.274190 0.000000 BFGS: 287 15:15:04 -711.274189 0.000000 BFGS: 288 15:15:04 -711.274190 0.000000 BFGS: 289 15:15:05 -711.274190 0.000000 BFGS: 290 15:15:06 -711.274189 0.000000 BFGS: 291 15:15:06 -711.274189 0.000000 BFGS: 292 15:15:06 -711.274189 0.000000 BFGS: 293 15:15:07 -711.274189 0.000000 BFGS: 294 15:15:07 -711.274189 0.000000 BFGS: 295 15:15:08 -711.274189 0.000000 BFGS: 296 15:15:08 -711.274189 0.000000 BFGS: 297 15:15:09 -711.274189 0.000000 BFGS: 298 15:15:09 -711.274189 0.000001 BFGS: 299 15:15:10 -711.274189 0.000000 BFGS: 300 15:15:10 -711.274189 0.000000 BFGS: 301 15:15:11 -711.274189 0.000000 BFGS: 302 15:15:11 -711.274189 0.000000 BFGS: 303 15:15:11 -711.274189 0.000000 BFGS: 304 15:15:12 -711.274189 0.000000 BFGS: 305 15:15:12 -711.274189 0.000000 BFGS: 306 15:15:12 -711.274189 0.000000 BFGS: 307 15:15:13 -711.274189 0.000000 BFGS: 308 15:15:13 -711.274189 0.000000 BFGS: 309 15:15:14 -711.274190 0.000000 BFGS: 310 15:15:14 -711.274190 0.000000 BFGS: 311 15:15:15 -711.274190 0.000000 BFGS: 312 15:15:15 -711.274190 0.000000 BFGS: 313 15:15:15 -711.274190 0.000000 BFGS: 314 15:15:16 -711.274189 0.000000 BFGS: 315 15:15:16 -711.274189 0.000000 BFGS: 316 15:15:17 -711.274189 0.000000 BFGS: 317 15:15:17 -711.274189 0.000000 BFGS: 318 15:15:17 -711.274190 0.000000 BFGS: 319 15:15:17 -711.274190 0.000001 BFGS: 320 15:15:18 -711.274190 0.000000 BFGS: 321 15:15:18 -711.274189 0.000000 BFGS: 322 15:15:19 -711.274189 0.000000 BFGS: 323 15:15:20 -711.274189 0.000000 BFGS: 324 15:15:21 -711.274189 0.000000 BFGS: 325 15:15:22 -711.274190 0.000000 BFGS: 326 15:15:22 -711.274190 0.000000 BFGS: 327 15:15:23 -711.274189 0.000000 BFGS: 328 15:15:23 -711.274189 0.000000 BFGS: 329 15:15:23 -711.274189 0.000000 BFGS: 330 15:15:24 -711.274189 0.000000 BFGS: 331 15:15:24 -711.274189 0.000000 BFGS: 332 15:15:25 -711.274190 0.000001 BFGS: 333 15:15:26 -711.274190 0.000000 BFGS: 334 15:15:26 -711.274190 0.000000 BFGS: 335 15:15:27 -711.274190 0.000000 BFGS: 336 15:15:28 -711.274190 0.000001 BFGS: 337 15:15:28 -711.274190 0.000000 BFGS: 338 15:15:29 -711.274190 0.000000 BFGS: 339 15:15:29 -711.274190 0.000000 BFGS: 340 15:15:30 -711.274190 0.000000 BFGS: 341 15:15:30 -711.274190 0.000000 BFGS: 342 15:15:30 -711.274190 0.000000 BFGS: 343 15:15:31 -711.274190 0.000000 BFGS: 344 15:15:32 -711.274190 0.000000 BFGS: 345 15:15:32 -711.274190 0.000001 BFGS: 346 15:15:33 -711.274190 0.000001 BFGS: 347 15:15:33 -711.274190 0.000000 BFGS: 348 15:15:33 -711.274190 0.000000 BFGS: 349 15:15:34 -711.274190 0.000000 BFGS: 350 15:15:34 -711.274190 0.000000 BFGS: 351 15:15:34 -711.274190 0.000000 BFGS: 352 15:15:35 -711.274190 0.000000 BFGS: 353 15:15:35 -711.274190 0.000001 BFGS: 354 15:15:35 -711.274190 0.000001 BFGS: 355 15:15:35 -711.274190 0.000001 BFGS: 356 15:15:36 -711.274190 0.000001 BFGS: 357 15:15:36 -711.274189 0.000001 BFGS: 358 15:15:36 -711.274190 0.000001 BFGS: 359 15:15:37 -711.274189 0.000000 BFGS: 360 15:15:37 -711.274190 0.000001 BFGS: 361 15:15:38 -711.274189 0.000000 BFGS: 362 15:15:38 -711.274190 0.000001 BFGS: 363 15:15:38 -711.274189 0.000001 BFGS: 364 15:15:39 -711.274189 0.000001 BFGS: 365 15:15:39 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Maximum force component: 6.240708893117459e-09 eV/Angstrom Maximum stress component: 6.352804320406369e-11 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', '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 = [[2.90987662e-01 0.00000000e+00 0.00000000e+00] [7.09012338e-01 0.00000000e+00 1.00000000e+00] [7.90987662e-01 5.00000000e-01 5.00000000e-01] [2.09012338e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.50040647e-01 1.00000000e+00] [1.00000000e+00 7.49959353e-01 1.00000000e+00] [5.00000000e-01 7.50040647e-01 5.00000000e-01] [5.00000000e-01 2.49959353e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [1.00000000e+00 7.05781393e-01 6.69864301e-01] [1.00000000e+00 2.94218607e-01 6.69864301e-01] [1.00000000e+00 7.05781393e-01 3.30135699e-01] [1.00000000e+00 2.94218607e-01 3.30135699e-01] [5.00000000e-01 2.05781393e-01 1.69864301e-01] [5.00000000e-01 7.94218607e-01 1.69864301e-01] [5.00000000e-01 2.05781393e-01 8.30135699e-01] [5.00000000e-01 7.94218607e-01 8.30135699e-01] [7.21279646e-01 6.58772904e-01 1.00000000e+00] [2.78720354e-01 3.41227096e-01 1.00000000e+00] [2.78720354e-01 6.58772904e-01 1.00000000e+00] [7.21279646e-01 3.41227096e-01 1.00000000e+00] [2.21279646e-01 1.58772904e-01 5.00000000e-01] [7.78720354e-01 8.41227096e-01 5.00000000e-01] [7.78720354e-01 1.58772904e-01 5.00000000e-01] [2.21279646e-01 8.41227096e-01 5.00000000e-01] [4.07514822e-01 1.07582613e-01 1.00000000e+00] [5.92485178e-01 8.92417387e-01 1.00000000e+00] [5.92485178e-01 1.07582613e-01 1.00000000e+00] [4.07514822e-01 8.92417387e-01 1.00000000e+00] [9.07514822e-01 6.07582613e-01 5.00000000e-01] [9.24851777e-02 3.92417387e-01 5.00000000e-01] [9.24851777e-02 6.07582613e-01 5.00000000e-01] [9.07514822e-01 3.92417387e-01 5.00000000e-01] [5.93629318e-01 6.82475615e-01 7.49886094e-01] [4.06370682e-01 3.17524385e-01 7.49886094e-01] [4.06370682e-01 6.82475615e-01 2.50113906e-01] [5.93629318e-01 3.17524385e-01 2.50113906e-01] [9.36293175e-02 1.82475615e-01 2.49886094e-01] [9.06370682e-01 8.17524385e-01 2.49886094e-01] [9.06370682e-01 1.82475615e-01 7.50113906e-01] [9.36293175e-02 8.17524385e-01 7.50113906e-01] [4.06370682e-01 3.17524385e-01 2.50113906e-01] [5.93629318e-01 6.82475615e-01 2.50113906e-01] [5.93629318e-01 3.17524385e-01 7.49886094e-01] [4.06370682e-01 6.82475615e-01 7.49886094e-01] [9.06370682e-01 8.17524385e-01 7.50113906e-01] [9.36293175e-02 1.82475615e-01 7.50113906e-01] [9.36293175e-02 8.17524385e-01 2.49886094e-01] [9.06370682e-01 1.82475615e-01 2.49886094e-01] [2.51733410e-01 1.17680032e-01 1.70287257e-01] [7.48266590e-01 8.82319968e-01 1.70287257e-01] [7.48266590e-01 1.17680032e-01 8.29712743e-01] [2.51733410e-01 8.82319968e-01 8.29712743e-01] [7.51733410e-01 6.17680032e-01 6.70287257e-01] [2.48266590e-01 3.82319968e-01 6.70287257e-01] [2.48266590e-01 6.17680032e-01 3.29712743e-01] [7.51733410e-01 3.82319968e-01 3.29712743e-01] [7.48266590e-01 8.82319968e-01 8.29712743e-01] [2.51733410e-01 1.17680032e-01 8.29712743e-01] [2.51733410e-01 8.82319968e-01 1.70287257e-01] [7.48266590e-01 1.17680032e-01 1.70287257e-01] [2.48266590e-01 3.82319968e-01 3.29712743e-01] [7.51733410e-01 6.17680032e-01 3.29712743e-01] [7.51733410e-01 3.82319968e-01 6.70287257e-01] [2.48266590e-01 6.17680032e-01 6.70287257e-01] [1.00000000e+00 6.54656351e-01 5.00000000e-01] [1.00000000e+00 3.45343649e-01 5.00000000e-01] [5.00000000e-01 1.54656351e-01 1.00000000e+00] [5.00000000e-01 8.45343649e-01 1.00000000e+00] [1.00000000e+00 2.26032826e-01 2.03892857e-01] [1.00000000e+00 7.73967174e-01 2.03892857e-01] [0.00000000e+00 2.26032826e-01 7.96107143e-01] [1.62806704e-32 7.73967174e-01 7.96107143e-01] [5.00000000e-01 7.26032826e-01 7.03892857e-01] [5.00000000e-01 2.73967174e-01 7.03892857e-01] [5.00000000e-01 7.26032826e-01 2.96107143e-01] [5.00000000e-01 2.73967174e-01 2.96107143e-01] [3.00779794e-01 8.30695937e-02 1.00000000e+00] [6.99220206e-01 9.16930406e-01 1.00000000e+00] [6.99220206e-01 8.30695937e-02 1.00000000e+00] [3.00779794e-01 9.16930406e-01 1.00000000e+00] [8.00779794e-01 5.83069594e-01 5.00000000e-01] [1.99220206e-01 4.16930406e-01 5.00000000e-01] [1.99220206e-01 5.83069594e-01 5.00000000e-01] [8.00779794e-01 4.16930406e-01 5.00000000e-01] [2.03491219e-01 1.75647717e-01 2.95285526e-01] [7.96508781e-01 8.24352283e-01 2.95285526e-01] [7.96508781e-01 1.75647717e-01 7.04714474e-01] [2.03491219e-01 8.24352283e-01 7.04714474e-01] [7.03491219e-01 6.75647717e-01 7.95285526e-01] [2.96508781e-01 3.24352283e-01 7.95285526e-01] [2.96508781e-01 6.75647717e-01 2.04714474e-01] [7.03491219e-01 3.24352283e-01 2.04714474e-01] [7.96508781e-01 8.24352283e-01 7.04714474e-01] [2.03491219e-01 1.75647717e-01 7.04714474e-01] [2.03491219e-01 8.24352283e-01 2.95285526e-01] [7.96508781e-01 1.75647717e-01 2.95285526e-01] [2.96508781e-01 3.24352283e-01 2.04714474e-01] [7.03491219e-01 6.75647717e-01 2.04714474e-01] [7.03491219e-01 3.24352283e-01 7.95285526e-01] [2.96508781e-01 6.75647717e-01 7.95285526e-01]] cellpar = Cell([[14.13078203022425, 1.5659014533930498e-30, 1.8291561103946424e-16], [-6.90979703457838e-31, 18.916541730476812, 1.906015491935285e-16], [3.9209147427341594e-31, 3.109104007959716e-17, 7.403691596189086]]) forces = [[ 1.24258371e-09 1.37696787e-40 1.60787582e-26] [-1.24258371e-09 -1.37696787e-40 -1.60787582e-26] [ 1.24258371e-09 1.37696787e-40 1.60787582e-26] [-1.24258371e-09 -1.37696799e-40 -1.60816784e-26] [-4.67835636e-41 1.28076589e-09 1.29048938e-26] [ 4.67835636e-41 -1.28076589e-09 -1.29048938e-26] [-4.67835636e-41 1.28076589e-09 1.29048938e-26] [ 4.67835636e-41 -1.28076589e-09 -1.29048938e-26] [-7.01322536e-23 -4.69421897e-23 -1.53104754e-24] [-1.55252981e-54 4.69421897e-23 3.06209507e-24] [ 3.50661268e-23 2.03416155e-22 9.18628522e-24] [-3.75372055e-54 9.38843795e-23 -6.12419015e-24] [ 4.67548357e-23 -7.82369829e-23 7.65523769e-24] [ 9.35096715e-23 -7.82369829e-23 -3.06209507e-24] [-5.84435447e-23 -1.72121362e-22 -2.49080220e-39] [-4.67548357e-23 -9.38843795e-23 6.12419015e-24] [ 2.26894831e-40 2.83636939e-09 6.24070889e-09] [ 4.34107514e-40 -2.83636939e-09 6.24070889e-09] [-4.34107514e-40 2.83636939e-09 -6.24070889e-09] [-2.26894831e-40 -2.83636939e-09 -6.24070889e-09] [ 2.26894831e-40 2.83636939e-09 6.24070889e-09] [ 4.34107514e-40 -2.83636939e-09 6.24070889e-09] [-4.34107514e-40 2.83636939e-09 -6.24070889e-09] [-2.26894831e-40 -2.83636939e-09 -6.24070889e-09] [-2.01911144e-09 1.60028806e-09 -1.00119722e-26] [ 2.01911144e-09 -1.60028806e-09 1.00119722e-26] [ 2.01911144e-09 1.60028806e-09 4.22607191e-26] [-2.01911144e-09 -1.60028806e-09 -4.22607191e-26] [-2.01911144e-09 1.60028806e-09 -1.00119722e-26] [ 2.01911144e-09 -1.60028806e-09 1.00119722e-26] [ 2.01911144e-09 1.60028806e-09 4.22607191e-26] [-2.01911144e-09 -1.60028806e-09 -4.22607191e-26] [ 2.49529543e-11 -3.63278415e-09 -3.62806372e-26] [-2.49529543e-11 3.63278415e-09 3.62806372e-26] [-2.49529543e-11 -3.63278415e-09 -3.69266432e-26] [ 2.49529543e-11 3.63278415e-09 3.69266432e-26] [ 2.49529543e-11 -3.63278415e-09 -3.62806372e-26] [-2.49529543e-11 3.63278415e-09 3.62806372e-26] [-2.49529543e-11 -3.63278415e-09 -3.69266432e-26] [ 2.49529543e-11 3.63278415e-09 3.69266432e-26] [ 2.15481648e-09 -1.64065081e-10 3.17006902e-10] [-2.15481648e-09 1.64065081e-10 3.17006902e-10] [-2.15481648e-09 -1.64065081e-10 -3.17006902e-10] [ 2.15481648e-09 1.64065081e-10 -3.17006902e-10] [ 2.15481648e-09 -1.64065081e-10 3.17006902e-10] [-2.15481648e-09 1.64065081e-10 3.17006902e-10] [-2.15481648e-09 -1.64065081e-10 -3.17006902e-10] [ 2.15481648e-09 1.64065081e-10 -3.17006902e-10] [-2.15481648e-09 1.64065081e-10 -3.17006902e-10] [ 2.15481648e-09 -1.64065081e-10 -3.17006902e-10] [ 2.15481648e-09 1.64065081e-10 3.17006902e-10] [-2.15481648e-09 -1.64065081e-10 3.17006902e-10] [-2.15481648e-09 1.64065081e-10 -3.17006902e-10] [ 2.15481648e-09 -1.64065081e-10 -3.17006902e-10] [ 2.15481648e-09 1.64065081e-10 3.17006902e-10] [-2.15481648e-09 -1.64065081e-10 3.17006902e-10] [-2.44149323e-09 3.37623541e-09 4.16836664e-09] [ 2.44149323e-09 -3.37623541e-09 4.16836664e-09] [ 2.44149323e-09 3.37623541e-09 -4.16836664e-09] [-2.44149323e-09 -3.37623541e-09 -4.16836664e-09] [-2.44149323e-09 3.37623541e-09 4.16836664e-09] [ 2.44149323e-09 -3.37623541e-09 4.16836664e-09] [ 2.44149323e-09 3.37623541e-09 -4.16836664e-09] [-2.44149323e-09 -3.37623541e-09 -4.16836664e-09] [ 2.44149323e-09 -3.37623541e-09 -4.16836664e-09] [-2.44149323e-09 3.37623541e-09 -4.16836664e-09] [-2.44149323e-09 -3.37623541e-09 4.16836664e-09] [ 2.44149323e-09 3.37623541e-09 4.16836664e-09] [ 2.44149323e-09 -3.37623541e-09 -4.16836664e-09] [-2.44149323e-09 3.37623541e-09 -4.16836664e-09] [-2.44149323e-09 -3.37623541e-09 4.16836664e-09] [ 2.44149323e-09 3.37623541e-09 4.16836664e-09] [-8.56379378e-41 2.34445906e-09 2.36225804e-26] [ 8.56379378e-41 -2.34445906e-09 -2.36225804e-26] [-8.56379378e-41 2.34445906e-09 2.36225804e-26] [ 8.56379378e-41 -2.34445906e-09 -2.36225804e-26] [-2.46083749e-40 -7.41498586e-10 -5.15813178e-09] [-3.00254377e-40 7.41498586e-10 -5.15813178e-09] [ 3.00254377e-40 -7.41498586e-10 5.15813178e-09] [ 2.46083749e-40 7.41498586e-10 5.15813178e-09] [-2.46083749e-40 -7.41498586e-10 -5.15813178e-09] [-3.00254377e-40 7.41498586e-10 -5.15813178e-09] [ 3.00254377e-40 -7.41498586e-10 5.15813178e-09] [ 2.46083749e-40 7.41498586e-10 5.15813178e-09] [-3.96273202e-09 -3.26730299e-09 -8.42165828e-26] [ 3.96273202e-09 3.26730299e-09 8.42107423e-26] [ 3.96273202e-09 -3.26730299e-09 1.83744199e-26] [-3.96273202e-09 3.26730299e-09 -1.83627390e-26] [-3.96273202e-09 -3.26730299e-09 -8.42173129e-26] [ 3.96273202e-09 3.26730299e-09 8.42107423e-26] [ 3.96273202e-09 -3.26730299e-09 1.83758800e-26] [-3.96273202e-09 3.26730299e-09 -1.83634690e-26] [ 2.24399958e-09 -1.45254326e-09 3.10586473e-09] [-2.24399958e-09 1.45254326e-09 3.10586473e-09] [-2.24399958e-09 -1.45254326e-09 -3.10586473e-09] [ 2.24399958e-09 1.45254326e-09 -3.10586473e-09] [ 2.24399958e-09 -1.45254326e-09 3.10586473e-09] [-2.24399958e-09 1.45254326e-09 3.10586473e-09] [-2.24399958e-09 -1.45254326e-09 -3.10586473e-09] [ 2.24399958e-09 1.45254326e-09 -3.10586473e-09] [-2.24399958e-09 1.45254326e-09 -3.10586473e-09] [ 2.24399958e-09 -1.45254326e-09 -3.10586473e-09] [ 2.24399958e-09 1.45254326e-09 3.10586473e-09] [-2.24399958e-09 -1.45254326e-09 3.10586473e-09] [-2.24399958e-09 1.45254326e-09 -3.10586473e-09] [ 2.24399958e-09 -1.45254326e-09 -3.10586473e-09] [ 2.24399958e-09 1.45254326e-09 3.10586473e-09] [-2.24399958e-09 -1.45254326e-09 3.10586473e-09]] stress = [-3.05479056e-11 7.07488652e-12 6.35280432e-11 -8.28139576e-27 -3.01610119e-32 -1.57896456e-42] energy per atom = -6.489859022572301 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0