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_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_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 17:54:11 -1475.059467 1.324722 BFGS: 1 17:54:12 -1476.228107 0.764252 BFGS: 2 17:54:12 -1476.657603 0.520204 BFGS: 3 17:54:13 -1476.810960 0.434300 BFGS: 4 17:54:13 -1476.896222 0.318448 BFGS: 5 17:54:14 -1476.917773 0.314948 BFGS: 6 17:54:14 -1476.932639 0.316974 BFGS: 7 17:54:15 -1476.942989 0.318725 BFGS: 8 17:54:15 -1476.955490 0.318438 BFGS: 9 17:54:15 -1476.975512 0.307791 BFGS: 10 17:54:16 -1476.996697 0.289927 BFGS: 11 17:54:16 -1477.018581 0.267787 BFGS: 12 17:54:16 -1477.039784 0.244203 BFGS: 13 17:54:17 -1477.060864 0.220351 BFGS: 14 17:54:17 -1477.078528 0.196960 BFGS: 15 17:54:17 -1477.099017 0.174181 BFGS: 16 17:54:17 -1477.118735 0.163730 BFGS: 17 17:54:17 -1477.138090 0.153164 BFGS: 18 17:54:18 -1477.155444 0.140408 BFGS: 19 17:54:18 -1477.171147 0.125802 BFGS: 20 17:54:19 -1477.184532 0.111331 BFGS: 21 17:54:19 -1477.194688 0.097087 BFGS: 22 17:54:19 -1477.206469 0.083477 BFGS: 23 17:54:20 -1477.215043 0.071020 BFGS: 24 17:54:20 -1477.222181 0.053240 BFGS: 25 17:54:21 -1477.223531 0.059742 BFGS: 26 17:54:22 -1477.225134 0.059172 BFGS: 27 17:54:22 -1477.227776 0.045341 BFGS: 28 17:54:23 -1477.228382 0.030997 BFGS: 29 17:54:24 -1477.229007 0.034235 BFGS: 30 17:54:24 -1477.229874 0.033126 BFGS: 31 17:54:24 -1477.229777 0.027788 BFGS: 32 17:54:24 -1477.230398 0.020801 BFGS: 33 17:54:25 -1477.230534 0.013868 BFGS: 34 17:54:25 -1477.230650 0.006831 BFGS: 35 17:54:25 -1477.230712 0.004481 BFGS: 36 17:54:26 -1477.230731 0.004478 BFGS: 37 17:54:26 -1477.230730 0.005412 BFGS: 38 17:54:26 -1477.230313 0.006176 BFGS: 39 17:54:26 -1477.230755 0.006224 BFGS: 40 17:54:27 -1477.230765 0.006588 BFGS: 41 17:54:27 -1477.230817 0.005557 BFGS: 42 17:54:27 -1477.230866 0.005498 BFGS: 43 17:54:27 -1477.230486 0.005176 BFGS: 44 17:54:28 -1477.230914 0.004209 BFGS: 45 17:54:28 -1477.230958 0.003689 BFGS: 46 17:54:28 -1477.230558 0.004340 BFGS: 47 17:54:29 -1477.230980 0.004534 BFGS: 48 17:54:29 -1477.230580 0.004394 BFGS: 49 17:54:30 -1477.230554 0.003970 BFGS: 50 17:54:31 -1477.231001 0.003516 BFGS: 51 17:54:32 -1477.230992 0.003879 BFGS: 52 17:54:33 -1477.231027 0.004293 BFGS: 53 17:54:34 -1477.231038 0.004406 BFGS: 54 17:54:34 -1477.231038 0.003911 BFGS: 55 17:54:35 -1477.231040 0.003360 BFGS: 56 17:54:36 -1477.230633 0.003235 BFGS: 57 17:54:37 -1477.231030 0.003151 BFGS: 58 17:54:38 -1477.230641 0.003022 BFGS: 59 17:54:39 -1477.230999 0.002435 BFGS: 60 17:54:39 -1477.231025 0.002374 BFGS: 61 17:54:40 -1477.231042 0.002534 BFGS: 62 17:54:40 -1477.231043 0.002648 BFGS: 63 17:54:40 -1477.231051 0.002781 BFGS: 64 17:54:41 -1477.231033 0.004021 BFGS: 65 17:54:42 -1477.230634 0.004721 BFGS: 66 17:54:43 -1477.231037 0.004491 BFGS: 67 17:54:44 -1477.231047 0.003273 BFGS: 68 17:54:44 -1477.231263 0.002909 BFGS: 69 17:54:45 -1477.231271 0.002839 BFGS: 70 17:54:47 -1477.231287 0.001893 BFGS: 71 17:54:48 -1477.231303 0.001104 BFGS: 72 17:54:49 -1477.231296 0.000658 BFGS: 73 17:54:49 -1477.231297 0.000744 BFGS: 74 17:54:50 -1477.231298 0.000808 BFGS: 75 17:54:51 -1477.231296 0.000831 BFGS: 76 17:54:52 -1477.231293 0.000842 BFGS: 77 17:54:52 -1477.231288 0.000839 BFGS: 78 17:54:53 -1477.230899 0.000801 BFGS: 79 17:54:54 -1477.231297 0.001150 BFGS: 80 17:54:54 -1477.231296 0.001697 BFGS: 81 17:54:54 -1477.231310 0.001623 BFGS: 82 17:54:55 -1477.231322 0.000772 BFGS: 83 17:54:55 -1477.231313 0.000181 BFGS: 84 17:54:57 -1477.231314 0.000024 BFGS: 85 17:54:57 -1477.231310 0.000017 BFGS: 86 17:54:58 -1477.231312 0.000004 BFGS: 87 17:54:59 -1477.231317 0.000001 BFGS: 88 17:54:59 -1477.231312 0.000000 BFGS: 89 17:55:00 -1477.231310 0.000000 BFGS: 90 17:55:00 -1477.231314 0.000000 BFGS: 91 17:55:00 -1477.231311 0.000000 BFGS: 92 17:55:01 -1477.231310 0.000000 BFGS: 93 17:55:01 -1477.231312 0.000000 BFGS: 94 17:55:01 -1477.231314 0.000000 BFGS: 95 17:55:01 -1477.231309 0.000000 BFGS: 96 17:55:02 -1477.231310 0.000000 BFGS: 97 17:55:02 -1477.230901 0.000091 BFGS: 98 17:55:03 -1477.231317 0.000074 BFGS: 99 17:55:03 -1477.231319 0.000043 BFGS: 100 17:55:04 -1477.231321 0.000005 BFGS: 101 17:55:04 -1477.231303 0.000002 BFGS: 102 17:55:05 -1477.231322 0.000001 BFGS: 103 17:55:05 -1477.231327 0.000001 BFGS: 104 17:55:06 -1477.231305 0.000001 BFGS: 105 17:55:06 -1477.231310 0.000000 BFGS: 106 17:55:06 -1477.231313 0.000000 BFGS: 107 17:55:06 -1477.231316 0.000000 BFGS: 108 17:55:06 -1477.231312 0.000000 BFGS: 109 17:55:07 -1477.231312 0.000000 BFGS: 110 17:55:07 -1477.231312 0.000000 BFGS: 111 17:55:07 -1477.231314 0.000000 BFGS: 112 17:55:07 -1477.230895 0.000091 BFGS: 113 17:55:08 -1477.231316 0.000009 BFGS: 114 17:55:08 -1477.231304 0.000001 BFGS: 115 17:55:08 -1477.231317 0.000000 BFGS: 116 17:55:08 -1477.231313 0.000000 BFGS: 117 17:55:08 -1477.231308 0.000000 BFGS: 118 17:55:09 -1477.230898 0.000091 BFGS: 119 17:55:09 -1477.231310 0.000000 BFGS: 120 17:55:10 -1477.231311 0.000000 BFGS: 121 17:55:10 -1477.231311 0.000000 BFGS: 122 17:55:11 -1477.231311 0.000000 BFGS: 123 17:55:12 -1477.231311 0.000000 BFGS: 124 17:55:12 -1477.231312 0.000000 BFGS: 125 17:55:13 -1477.231311 0.000000 BFGS: 126 17:55:14 -1477.231312 0.000000 BFGS: 127 17:55:14 -1477.231311 0.000000 BFGS: 128 17:55:15 -1477.231311 0.000000 BFGS: 129 17:55:16 -1477.230900 0.000091 BFGS: 130 17:55:18 -1477.230897 0.000091 BFGS: 131 17:55:19 -1477.231309 0.000000 BFGS: 132 17:55:22 -1477.231310 0.000000 BFGS: 133 17:55:23 -1477.231312 0.000000 BFGS: 134 17:55:23 -1477.230897 0.000091 BFGS: 135 17:55:24 -1477.231312 0.000000 BFGS: 136 17:55:25 -1477.230897 0.000091 BFGS: 137 17:55:25 -1477.231313 0.000000 BFGS: 138 17:55:26 -1477.230897 0.000091 BFGS: 139 17:55:27 -1477.231313 0.000000 BFGS: 140 17:55:28 -1477.231310 0.000000 BFGS: 141 17:55:28 -1477.231313 0.000000 BFGS: 142 17:55:29 -1477.230897 0.000091 BFGS: 143 17:55:30 -1477.230900 0.000091 BFGS: 144 17:55:30 -1477.231309 0.000000 BFGS: 145 17:55:31 -1477.230901 0.000091 BFGS: 146 17:55:31 -1477.231313 0.000000 BFGS: 147 17:55:32 -1477.231310 0.000000 BFGS: 148 17:55:32 -1477.231311 0.000000 BFGS: 149 17:55:33 -1477.230900 0.000091 BFGS: 150 17:55:33 -1477.231313 0.000000 BFGS: 151 17:55:34 -1477.231311 0.000000 BFGS: 152 17:55:35 -1477.231312 0.000000 BFGS: 153 17:55:35 -1477.231311 0.000000 BFGS: 154 17:55:36 -1477.231312 0.000000 BFGS: 155 17:55:37 -1477.231311 0.000000 BFGS: 156 17:55:38 -1477.230900 0.000091 BFGS: 157 17:55:38 -1477.231313 0.000000 BFGS: 158 17:55:39 -1477.231311 0.000000 BFGS: 159 17:55:39 -1477.231312 0.000000 BFGS: 160 17:55:40 -1477.230898 0.000091 BFGS: 161 17:55:40 -1477.230901 0.000091 BFGS: 162 17:55:41 -1477.231314 0.000000 BFGS: 163 17:55:41 -1477.231314 0.000000 BFGS: 164 17:55:42 -1477.231313 0.000000 BFGS: 165 17:55:42 -1477.231313 0.000000 BFGS: 166 17:55:43 -1477.231311 0.000000 BFGS: 167 17:55:44 -1477.230900 0.000091 BFGS: 168 17:55:44 -1477.231313 0.000000 BFGS: 169 17:55:45 -1477.230900 0.000091 BFGS: 170 17:55:46 -1477.231313 0.000000 BFGS: 171 17:55:47 -1477.231313 0.000000 BFGS: 172 17:55:48 -1477.230900 0.000091 BFGS: 173 17:55:49 -1477.230901 0.000091 BFGS: 174 17:55:50 -1477.230900 0.000091 BFGS: 175 17:55:50 -1477.231313 0.000000 BFGS: 176 17:55:51 -1477.230901 0.000091 BFGS: 177 17:55:52 -1477.231313 0.000000 BFGS: 178 17:55:52 -1477.231313 0.000000 BFGS: 179 17:55:53 -1477.231313 0.000000 BFGS: 180 17:55:53 -1477.231311 0.000000 BFGS: 181 17:55:54 -1477.231313 0.000000 BFGS: 182 17:55:55 -1477.231311 0.000000 BFGS: 183 17:55:55 -1477.231312 0.000000 BFGS: 184 17:55:56 -1477.231310 0.000000 BFGS: 185 17:55:57 -1477.231313 0.000000 BFGS: 186 17:55:57 -1477.230898 0.000091 BFGS: 187 17:55:58 -1477.230901 0.000091 BFGS: 188 17:55:58 -1477.231312 0.000001 BFGS: 189 17:55:59 -1477.230900 0.000091 BFGS: 190 17:55:59 -1477.231313 0.000000 BFGS: 191 17:55:59 -1477.230899 0.000092 BFGS: 192 17:55:59 -1477.231313 0.000001 BFGS: 193 17:56:00 -1477.231312 0.000000 BFGS: 194 17:56:01 -1477.231318 0.000000 BFGS: 195 17:56:01 -1477.231311 0.000000 BFGS: 196 17:56:01 -1477.231312 0.000000 BFGS: 197 17:56:01 -1477.231317 0.000000 BFGS: 198 17:56:02 -1477.230901 0.000092 BFGS: 199 17:56:02 -1477.231312 0.000002 BFGS: 200 17:56:03 -1477.231308 0.000000 BFGS: 201 17:56:03 -1477.230905 0.000092 BFGS: 202 17:56:04 -1477.231314 0.000000 BFGS: 203 17:56:04 -1477.231310 0.000000 BFGS: 204 17:56:05 -1477.230901 0.000092 BFGS: 205 17:56:05 -1477.231310 0.000000 BFGS: 206 17:56:06 -1477.231311 0.000000 BFGS: 207 17:56:06 -1477.231311 0.000000 BFGS: 208 17:56:07 -1477.231314 0.000000 BFGS: 209 17:56:07 -1477.231311 0.000000 BFGS: 210 17:56:08 -1477.231313 0.000000 BFGS: 211 17:56:09 -1477.231311 0.000000 BFGS: 212 17:56:09 -1477.231318 0.000000 BFGS: 213 17:56:10 -1477.231310 0.000000 BFGS: 214 17:56:10 -1477.230899 0.000091 BFGS: 215 17:56:11 -1477.231312 0.000000 BFGS: 216 17:56:11 -1477.230900 0.000092 BFGS: 217 17:56:12 -1477.231308 0.000000 BFGS: 218 17:56:13 -1477.230903 0.000092 BFGS: 219 17:56:14 -1477.231309 0.000000 BFGS: 220 17:56:14 -1477.231310 0.000000 BFGS: 221 17:56:15 -1477.231311 0.000000 BFGS: 222 17:56:15 -1477.231311 0.000000 BFGS: 223 17:56:15 -1477.231313 0.000000 BFGS: 224 17:56:16 -1477.231308 0.000000 BFGS: 225 17:56:17 -1477.231315 0.000000 BFGS: 226 17:56:17 -1477.231309 0.000000 BFGS: 227 17:56:18 -1477.231313 0.000000 BFGS: 228 17:56:18 -1477.231311 0.000000 BFGS: 229 17:56:18 -1477.231311 0.000000 BFGS: 230 17:56:19 -1477.231311 0.000000 BFGS: 231 17:56:19 -1477.231320 0.000000 BFGS: 232 17:56:19 -1477.231312 0.000000 BFGS: 233 17:56:19 -1477.231310 0.000000 BFGS: 234 17:56:20 -1477.231312 0.000000 BFGS: 235 17:56:20 -1477.231310 0.000000 BFGS: 236 17:56:20 -1477.230901 0.000092 BFGS: 237 17:56:21 -1477.231314 0.000000 BFGS: 238 17:56:21 -1477.231311 0.000000 BFGS: 239 17:56:22 -1477.231311 0.000000 BFGS: 240 17:56:23 -1477.231310 0.000000 BFGS: 241 17:56:23 -1477.231311 0.000000 BFGS: 242 17:56:24 -1477.231313 0.000000 BFGS: 243 17:56:25 -1477.231316 0.000000 BFGS: 244 17:56:25 -1477.230900 0.000092 BFGS: 245 17:56:26 -1477.231313 0.000000 BFGS: 246 17:56:26 -1477.231313 0.000000 BFGS: 247 17:56:27 -1477.231315 0.000000 BFGS: 248 17:56:28 -1477.231313 0.000000 BFGS: 249 17:56:28 -1477.231310 0.000000 BFGS: 250 17:56:29 -1477.231312 0.000000 BFGS: 251 17:56:30 -1477.231313 0.000000 BFGS: 252 17:56:30 -1477.231312 0.000000 BFGS: 253 17:56:30 -1477.231310 0.000000 BFGS: 254 17:56:31 -1477.231317 0.000000 BFGS: 255 17:56:31 -1477.231313 0.000000 BFGS: 256 17:56:32 -1477.231312 0.000000 BFGS: 257 17:56:33 -1477.231312 0.000000 BFGS: 258 17:56:33 -1477.231311 0.000000 BFGS: 259 17:56:34 -1477.231311 0.000000 BFGS: 260 17:56:35 -1477.231317 0.000000 BFGS: 261 17:56:35 -1477.231312 0.000000 BFGS: 262 17:56:36 -1477.231311 0.000000 BFGS: 263 17:56:37 -1477.231313 0.000000 BFGS: 264 17:56:38 -1477.231311 0.000000 BFGS: 265 17:56:39 -1477.230900 0.000092 BFGS: 266 17:56:39 -1477.231311 0.000000 BFGS: 267 17:56:40 -1477.231314 0.000000 BFGS: 268 17:56:40 -1477.231311 0.000000 BFGS: 269 17:56:41 -1477.231311 0.000000 BFGS: 270 17:56:41 -1477.231311 0.000000 BFGS: 271 17:56:42 -1477.231317 0.000000 BFGS: 272 17:56:43 -1477.231311 0.000000 BFGS: 273 17:56:43 -1477.231313 0.000000 BFGS: 274 17:56:44 -1477.230896 0.000092 BFGS: 275 17:56:44 -1477.231316 0.000000 BFGS: 276 17:56:45 -1477.231311 0.000000 BFGS: 277 17:56:45 -1477.231314 0.000000 BFGS: 278 17:56:45 -1477.231311 0.000000 BFGS: 279 17:56:45 -1477.231313 0.000000 BFGS: 280 17:56:46 -1477.231312 0.000000 BFGS: 281 17:56:46 -1477.231311 0.000000 BFGS: 282 17:56:46 -1477.230905 0.000091 BFGS: 283 17:56:47 -1477.231312 0.000000 BFGS: 284 17:56:48 -1477.231311 0.000000 BFGS: 285 17:56:48 -1477.231314 0.000000 BFGS: 286 17:56:49 -1477.231311 0.000000 BFGS: 287 17:56:50 -1477.231311 0.000000 BFGS: 288 17:56:51 -1477.231311 0.000000 BFGS: 289 17:56:51 -1477.231313 0.000000 BFGS: 290 17:56:52 -1477.230901 0.000092 BFGS: 291 17:56:52 -1477.231311 0.000000 BFGS: 292 17:56:53 -1477.231314 0.000000 BFGS: 293 17:56:53 -1477.231312 0.000000 BFGS: 294 17:56:54 -1477.231311 0.000000 BFGS: 295 17:56:55 -1477.231312 0.000000 BFGS: 296 17:56:56 -1477.231313 0.000000 BFGS: 297 17:56:57 -1477.231317 0.000000 BFGS: 298 17:56:57 -1477.231309 0.000000 BFGS: 299 17:56:58 -1477.230901 0.000092 BFGS: 300 17:56:59 -1477.231310 0.000000 BFGS: 301 17:57:00 -1477.231315 0.000000 BFGS: 302 17:57:01 -1477.231312 0.000000 BFGS: 303 17:57:02 -1477.231313 0.000000 BFGS: 304 17:57:03 -1477.231309 0.000000 BFGS: 305 17:57:03 -1477.231313 0.000000 BFGS: 306 17:57:04 -1477.230900 0.000092 BFGS: 307 17:57:05 -1477.231314 0.000000 BFGS: 308 17:57:05 -1477.231312 0.000000 BFGS: 309 17:57:06 -1477.231313 0.000000 BFGS: 310 17:57:07 -1477.231309 0.000000 BFGS: 311 17:57:08 -1477.231313 0.000000 BFGS: 312 17:57:09 -1477.230900 0.000092 BFGS: 313 17:57:10 -1477.230900 0.000092 BFGS: 314 17:57:10 -1477.231310 0.000000 BFGS: 315 17:57:10 -1477.231315 0.000000 BFGS: 316 17:57:11 -1477.231310 0.000000 BFGS: 317 17:57:11 -1477.231313 0.000000 BFGS: 318 17:57:12 -1477.231309 0.000000 BFGS: 319 17:57:12 -1477.231316 0.000000 BFGS: 320 17:57:13 -1477.231311 0.000000 BFGS: 321 17:57:13 -1477.230901 0.000091 BFGS: 322 17:57:14 -1477.231310 0.000000 BFGS: 323 17:57:14 -1477.231313 0.000000 BFGS: 324 17:57:16 -1477.231311 0.000000 BFGS: 325 17:57:17 -1477.230901 0.000092 BFGS: 326 17:57:17 -1477.231311 0.000000 BFGS: 327 17:57:18 -1477.230901 0.000092 BFGS: 328 17:57:19 -1477.230898 0.000092 BFGS: 329 17:57:19 -1477.230903 0.000092 BFGS: 330 17:57:20 -1477.230898 0.000092 BFGS: 331 17:57:21 -1477.231315 0.000000 BFGS: 332 17:57:22 -1477.231311 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18:38:01 -1477.231319 0.000001 BFGS: 9992 18:38:02 -1477.230908 0.000090 BFGS: 9993 18:38:02 -1477.230907 0.000090 BFGS: 9994 18:38:02 -1477.231323 0.000001 BFGS: 9995 18:38:02 -1477.231320 0.000001 BFGS: 9996 18:38:03 -1477.230912 0.000090 BFGS: 9997 18:38:03 -1477.230907 0.000090 BFGS: 9998 18:38:03 -1477.231323 0.000001 BFGS: 9999 18:38:04 -1477.231321 0.000001 BFGS: 10000 18:38:04 -1477.230911 0.000090 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.796270776461171e-05 eV/Angstrom Maximum stress component: 1.1406044977781305e-06 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 = [[2.90241532e-01 0.00000000e+00 0.00000000e+00] [7.09758468e-01 0.00000000e+00 1.00000000e+00] [7.90241532e-01 5.00000000e-01 5.00000000e-01] [2.09758468e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.47337959e-01 1.00000000e+00] [1.00000000e+00 7.52662041e-01 1.00000000e+00] [5.00000000e-01 7.47337959e-01 5.00000000e-01] [5.00000000e-01 2.52662041e-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 7.04005431e-01 6.70703360e-01] [1.00000000e+00 2.95994569e-01 6.70703360e-01] [1.00000000e+00 7.04005431e-01 3.29296640e-01] [1.00000000e+00 2.95994569e-01 3.29296640e-01] [5.00000000e-01 2.04005431e-01 1.70703360e-01] [5.00000000e-01 7.95994569e-01 1.70703360e-01] [5.00000000e-01 2.04005431e-01 8.29296640e-01] [5.00000000e-01 7.95994569e-01 8.29296640e-01] [7.16004736e-01 6.59732238e-01 1.00000000e+00] [2.83995264e-01 3.40267762e-01 1.00000000e+00] [2.83995264e-01 6.59732238e-01 1.00000000e+00] [7.16004736e-01 3.40267762e-01 1.00000000e+00] [2.16004736e-01 1.59732238e-01 5.00000000e-01] [7.83995264e-01 8.40267762e-01 5.00000000e-01] [7.83995264e-01 1.59732238e-01 5.00000000e-01] [2.16004736e-01 8.40267762e-01 5.00000000e-01] [4.07129297e-01 1.06765868e-01 1.00000000e+00] [5.92870703e-01 8.93234132e-01 1.00000000e+00] [5.92870703e-01 1.06765868e-01 1.00000000e+00] [4.07129297e-01 8.93234132e-01 1.00000000e+00] [9.07129297e-01 6.06765868e-01 5.00000000e-01] [9.28707029e-02 3.93234132e-01 5.00000000e-01] [9.28707029e-02 6.06765868e-01 5.00000000e-01] [9.07129297e-01 3.93234132e-01 5.00000000e-01] [5.92807019e-01 6.83250390e-01 7.50048111e-01] [4.07192981e-01 3.16749610e-01 7.50048111e-01] [4.07192981e-01 6.83250390e-01 2.49951889e-01] [5.92807019e-01 3.16749610e-01 2.49951889e-01] [9.28070189e-02 1.83250390e-01 2.50048111e-01] [9.07192981e-01 8.16749610e-01 2.50048111e-01] [9.07192981e-01 1.83250390e-01 7.49951889e-01] [9.28070189e-02 8.16749610e-01 7.49951889e-01] [4.07192981e-01 3.16749610e-01 2.49951889e-01] [5.92807019e-01 6.83250390e-01 2.49951889e-01] [5.92807019e-01 3.16749610e-01 7.50048111e-01] [4.07192981e-01 6.83250390e-01 7.50048111e-01] [9.07192981e-01 8.16749610e-01 7.49951889e-01] [9.28070189e-02 1.83250390e-01 7.49951889e-01] [9.28070189e-02 8.16749610e-01 2.50048111e-01] [9.07192981e-01 1.83250390e-01 2.50048111e-01] [2.49578207e-01 1.16977921e-01 1.71157196e-01] [7.50421793e-01 8.83022079e-01 1.71157196e-01] [7.50421793e-01 1.16977921e-01 8.28842804e-01] [2.49578207e-01 8.83022079e-01 8.28842804e-01] [7.49578207e-01 6.16977921e-01 6.71157196e-01] [2.50421793e-01 3.83022079e-01 6.71157196e-01] [2.50421793e-01 6.16977921e-01 3.28842804e-01] [7.49578207e-01 3.83022079e-01 3.28842804e-01] [7.50421793e-01 8.83022079e-01 8.28842804e-01] [2.49578207e-01 1.16977921e-01 8.28842804e-01] [2.49578207e-01 8.83022079e-01 1.71157196e-01] [7.50421793e-01 1.16977921e-01 1.71157196e-01] [2.50421793e-01 3.83022079e-01 3.28842804e-01] [7.49578207e-01 6.16977921e-01 3.28842804e-01] [7.49578207e-01 3.83022079e-01 6.71157196e-01] [2.50421793e-01 6.16977921e-01 6.71157196e-01] [1.00000000e+00 6.53476064e-01 5.00000000e-01] [1.00000000e+00 3.46523936e-01 5.00000000e-01] [5.00000000e-01 1.53476064e-01 1.00000000e+00] [5.00000000e-01 8.46523936e-01 1.00000000e+00] [1.00000000e+00 2.27354757e-01 2.06389586e-01] [1.00000000e+00 7.72645243e-01 2.06389586e-01] [0.00000000e+00 2.27354757e-01 7.93610414e-01] [1.62838068e-32 7.72645243e-01 7.93610414e-01] [5.00000000e-01 7.27354757e-01 7.06389586e-01] [5.00000000e-01 2.72645243e-01 7.06389586e-01] [5.00000000e-01 7.27354757e-01 2.93610414e-01] [5.00000000e-01 2.72645243e-01 2.93610414e-01] [2.99090484e-01 8.32956550e-02 1.00000000e+00] [7.00909516e-01 9.16704345e-01 1.00000000e+00] [7.00909516e-01 8.32956550e-02 1.00000000e+00] [2.99090484e-01 9.16704345e-01 1.00000000e+00] [7.99090484e-01 5.83295655e-01 5.00000000e-01] [2.00909516e-01 4.16704345e-01 5.00000000e-01] [2.00909516e-01 5.83295655e-01 5.00000000e-01] [7.99090484e-01 4.16704345e-01 5.00000000e-01] [2.02462044e-01 1.75438474e-01 2.93365432e-01] [7.97537956e-01 8.24561526e-01 2.93365432e-01] [7.97537956e-01 1.75438474e-01 7.06634568e-01] [2.02462044e-01 8.24561526e-01 7.06634568e-01] [7.02462044e-01 6.75438474e-01 7.93365432e-01] [2.97537956e-01 3.24561526e-01 7.93365432e-01] [2.97537956e-01 6.75438474e-01 2.06634568e-01] [7.02462044e-01 3.24561526e-01 2.06634568e-01] [7.97537956e-01 8.24561526e-01 7.06634568e-01] [2.02462044e-01 1.75438474e-01 7.06634568e-01] [2.02462044e-01 8.24561526e-01 2.93365432e-01] [7.97537956e-01 1.75438474e-01 2.93365432e-01] [2.97537956e-01 3.24561526e-01 2.06634568e-01] [7.02462044e-01 6.75438474e-01 2.06634568e-01] [7.02462044e-01 3.24561526e-01 7.93365432e-01] [2.97537956e-01 6.75438474e-01 7.93365432e-01]] cellpar = Cell([[14.425981521548481, 1.5875725537815107e-30, 1.8857549278021806e-16], [-7.14793593067482e-31, 19.278026118407674, 6.7284081264572e-17], [3.954141195787363e-31, -1.8900544062549433e-17, 7.632780948603056]]) forces = [[-2.55577833e-05 -2.81262216e-36 -3.34089682e-22] [ 2.55577833e-05 2.81262216e-36 3.34089682e-22] [-2.55577833e-05 -2.81262216e-36 -3.34089682e-22] [ 2.55577833e-05 2.81262216e-36 3.34089682e-22] [ 1.89066629e-37 -5.09913835e-06 -1.77969900e-23] [-1.89066629e-37 5.09913835e-06 1.77969900e-23] [ 1.89066629e-37 -5.09913835e-06 -1.77969900e-23] [-1.89066629e-37 5.09913835e-06 1.77969900e-23] [-1.52741021e-21 1.27571276e-22 2.52547537e-22] [ 1.37625275e-53 -1.59464095e-22 1.51528522e-22] [-3.37136377e-54 -1.91356913e-22 -2.02038029e-22] [-1.73101079e-53 2.55142551e-22 -1.51528522e-22] [ 1.83164180e-53 -8.75513162e-40 3.53566552e-22] [-8.52926517e-54 1.59464095e-22 -5.05095074e-23] [ 1.52741021e-21 -1.91356913e-22 -3.03057044e-22] [-2.01783166e-53 1.91356913e-22 -2.52547537e-22] [-6.09181728e-38 3.58514180e-06 1.39007130e-06] [ 2.04942696e-37 -3.58514180e-06 1.39007130e-06] [-2.04942696e-37 3.58514180e-06 -1.39007130e-06] [ 6.09181728e-38 -3.58514180e-06 -1.39007130e-06] [-6.09181728e-38 3.58514180e-06 1.39007130e-06] [ 2.04942696e-37 -3.58514180e-06 1.39007130e-06] [-2.04942696e-37 3.58514180e-06 -1.39007130e-06] [ 6.09181728e-38 -3.58514180e-06 -1.39007130e-06] [ 3.79842923e-05 1.15772389e-05 5.36935022e-22] [-3.79842923e-05 -1.15772389e-05 -5.36935028e-22] [-3.79842923e-05 1.15772389e-05 -4.56121360e-22] [ 3.79842923e-05 -1.15772389e-05 4.56121366e-22] [ 3.79842923e-05 1.15772389e-05 5.36935028e-22] [-3.79842923e-05 -1.15772389e-05 -5.36935016e-22] [-3.79842923e-05 1.15772389e-05 -4.56121372e-22] [ 3.79842923e-05 -1.15772389e-05 4.56121372e-22] [-5.56523049e-05 -3.93669784e-06 -7.41223158e-22] [ 5.56523049e-05 3.93669784e-06 7.41223158e-22] [ 5.56523049e-05 -3.93669784e-06 7.13743468e-22] [-5.56523049e-05 3.93669784e-06 -7.13743468e-22] [-5.56523049e-05 -3.93669784e-06 -7.41223158e-22] [ 5.56523049e-05 3.93669784e-06 7.41223157e-22] [ 5.56523049e-05 -3.93669784e-06 7.13743468e-22] [-5.56523049e-05 3.93669784e-06 -7.13743468e-22] [ 6.65386089e-05 4.82039489e-06 2.28506812e-06] [-6.65386089e-05 -4.82039489e-06 2.28506812e-06] [-6.65386089e-05 4.82039489e-06 -2.28506812e-06] [ 6.65386089e-05 -4.82039489e-06 -2.28506812e-06] [ 6.65386089e-05 4.82039489e-06 2.28506812e-06] [-6.65386089e-05 -4.82039489e-06 2.28506812e-06] [-6.65386089e-05 4.82039489e-06 -2.28506812e-06] [ 6.65386089e-05 -4.82039489e-06 -2.28506812e-06] [-6.65386089e-05 -4.82039489e-06 -2.28506812e-06] [ 6.65386089e-05 4.82039489e-06 -2.28506812e-06] [ 6.65386089e-05 -4.82039489e-06 2.28506812e-06] [-6.65386089e-05 4.82039489e-06 2.28506812e-06] [-6.65386089e-05 -4.82039489e-06 -2.28506812e-06] [ 6.65386089e-05 4.82039489e-06 -2.28506812e-06] [ 6.65386089e-05 -4.82039489e-06 2.28506812e-06] [-6.65386089e-05 4.82039489e-06 2.28506812e-06] [ 7.66449624e-07 1.51260749e-06 1.35594748e-06] [-7.66449624e-07 -1.51260749e-06 1.35594748e-06] [-7.66449624e-07 1.51260749e-06 -1.35594748e-06] [ 7.66449624e-07 -1.51260749e-06 -1.35594748e-06] [ 7.66449624e-07 1.51260749e-06 1.35594748e-06] [-7.66449624e-07 -1.51260749e-06 1.35594748e-06] [-7.66449624e-07 1.51260749e-06 -1.35594748e-06] [ 7.66449624e-07 -1.51260749e-06 -1.35594748e-06] [-7.66449624e-07 -1.51260749e-06 -1.35594748e-06] [ 7.66449624e-07 1.51260749e-06 -1.35594748e-06] [ 7.66449624e-07 -1.51260749e-06 1.35594748e-06] [-7.66449624e-07 1.51260749e-06 1.35594748e-06] [-7.66449624e-07 -1.51260749e-06 -1.35594748e-06] [ 7.66449624e-07 1.51260749e-06 -1.35594748e-06] [ 7.66449624e-07 -1.51260749e-06 1.35594748e-06] [-7.66449624e-07 1.51260749e-06 1.35594748e-06] [-4.01850792e-37 1.08379400e-05 3.78265301e-23] [ 4.01850792e-37 -1.08379400e-05 -3.78265301e-23] [-4.01850792e-37 1.08379400e-05 3.78265301e-23] [ 4.01850792e-37 -1.08379400e-05 -3.78265301e-23] [ 7.78028097e-37 -6.52971355e-06 1.03449710e-05] [ 2.93808667e-37 6.52971355e-06 1.03449710e-05] [-2.93808667e-37 -6.52971355e-06 -1.03449710e-05] [-7.78028097e-37 6.52971355e-06 -1.03449710e-05] [ 7.78028097e-37 -6.52971355e-06 1.03449710e-05] [ 2.93808667e-37 6.52971355e-06 1.03449710e-05] [-2.93808667e-37 -6.52971355e-06 -1.03449710e-05] [-7.78028097e-37 6.52971355e-06 -1.03449710e-05] [ 7.07956426e-05 -1.45877162e-05 8.74522056e-22] [-7.07956426e-05 1.45877162e-05 -8.74522056e-22] [-7.07956426e-05 -1.45877162e-05 -9.76350019e-22] [ 7.07956426e-05 1.45877162e-05 9.76350021e-22] [ 7.07956426e-05 -1.45877162e-05 8.74522056e-22] [-7.07956426e-05 1.45877162e-05 -8.74522056e-22] [-7.07956426e-05 -1.45877162e-05 -9.76350021e-22] [ 7.07956426e-05 1.45877162e-05 9.76350021e-22] [-8.79627078e-05 -1.53622668e-05 -5.85183755e-06] [ 8.79627078e-05 1.53622668e-05 -5.85183755e-06] [ 8.79627078e-05 -1.53622668e-05 5.85183755e-06] [-8.79627078e-05 1.53622668e-05 5.85183755e-06] [-8.79627078e-05 -1.53622668e-05 -5.85183755e-06] [ 8.79627078e-05 1.53622668e-05 -5.85183755e-06] [ 8.79627078e-05 -1.53622668e-05 5.85183755e-06] [-8.79627078e-05 1.53622668e-05 5.85183755e-06] [ 8.79627078e-05 1.53622668e-05 5.85183755e-06] [-8.79627078e-05 -1.53622668e-05 5.85183755e-06] [-8.79627078e-05 1.53622668e-05 -5.85183755e-06] [ 8.79627078e-05 -1.53622668e-05 -5.85183755e-06] [ 8.79627078e-05 1.53622668e-05 5.85183755e-06] [-8.79627078e-05 -1.53622668e-05 5.85183755e-06] [-8.79627078e-05 1.53622668e-05 -5.85183755e-06] [ 8.79627078e-05 -1.53622668e-05 -5.85183755e-06]] stress = [ 3.33735566e-07 -1.14060450e-06 -9.30681660e-07 3.35085478e-22 -3.07863322e-38 8.78987449e-38] energy per atom = -13.678063986487068 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0