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 09:15:47 -1475.059467 1.3247 BFGS: 1 09:15:47 -1476.228107 0.7643 BFGS: 2 09:15:47 -1476.657603 0.5202 BFGS: 3 09:15:47 -1476.810960 0.4343 BFGS: 4 09:15:47 -1476.896222 0.3184 BFGS: 5 09:15:47 -1476.917773 0.3149 BFGS: 6 09:15:47 -1476.932639 0.3170 BFGS: 7 09:15:47 -1476.942989 0.3187 BFGS: 8 09:15:47 -1476.955490 0.3184 BFGS: 9 09:15:47 -1476.975512 0.3078 BFGS: 10 09:15:47 -1476.996697 0.2899 BFGS: 11 09:15:47 -1477.018581 0.2678 BFGS: 12 09:15:47 -1477.039784 0.2442 BFGS: 13 09:15:47 -1477.060864 0.2204 BFGS: 14 09:15:47 -1477.078528 0.1970 BFGS: 15 09:15:47 -1477.099017 0.1742 BFGS: 16 09:15:47 -1477.118735 0.1637 BFGS: 17 09:15:47 -1477.138090 0.1532 BFGS: 18 09:15:47 -1477.155444 0.1404 BFGS: 19 09:15:47 -1477.171147 0.1258 BFGS: 20 09:15:47 -1477.184532 0.1113 BFGS: 21 09:15:47 -1477.194688 0.0971 BFGS: 22 09:15:47 -1477.206469 0.0835 BFGS: 23 09:15:47 -1477.215043 0.0710 BFGS: 24 09:15:48 -1477.222181 0.0532 BFGS: 25 09:15:48 -1477.223531 0.0597 BFGS: 26 09:15:48 -1477.225134 0.0592 BFGS: 27 09:15:48 -1477.227776 0.0453 BFGS: 28 09:15:48 -1477.228382 0.0310 BFGS: 29 09:15:48 -1477.229007 0.0342 BFGS: 30 09:15:48 -1477.229874 0.0331 BFGS: 31 09:15:48 -1477.229777 0.0278 BFGS: 32 09:15:48 -1477.230398 0.0208 BFGS: 33 09:15:48 -1477.230534 0.0139 BFGS: 34 09:15:48 -1477.230650 0.0068 BFGS: 35 09:15:48 -1477.230712 0.0045 BFGS: 36 09:15:48 -1477.230731 0.0045 BFGS: 37 09:15:48 -1477.230730 0.0054 BFGS: 38 09:15:48 -1477.230313 0.0062 BFGS: 39 09:15:48 -1477.230755 0.0062 BFGS: 40 09:15:48 -1477.230765 0.0066 BFGS: 41 09:15:48 -1477.230817 0.0056 BFGS: 42 09:15:48 -1477.230866 0.0055 BFGS: 43 09:15:48 -1477.230486 0.0052 BFGS: 44 09:15:48 -1477.230914 0.0042 BFGS: 45 09:15:48 -1477.230958 0.0037 BFGS: 46 09:15:48 -1477.230558 0.0043 BFGS: 47 09:15:48 -1477.230980 0.0045 BFGS: 48 09:15:48 -1477.230580 0.0044 BFGS: 49 09:15:48 -1477.230554 0.0040 BFGS: 50 09:15:48 -1477.231001 0.0035 BFGS: 51 09:15:48 -1477.230992 0.0039 BFGS: 52 09:15:48 -1477.231027 0.0043 BFGS: 53 09:15:48 -1477.231038 0.0044 BFGS: 54 09:15:48 -1477.231038 0.0039 BFGS: 55 09:15:48 -1477.231040 0.0034 BFGS: 56 09:15:48 -1477.230633 0.0032 BFGS: 57 09:15:48 -1477.231030 0.0032 BFGS: 58 09:15:48 -1477.230641 0.0030 BFGS: 59 09:15:48 -1477.230999 0.0024 BFGS: 60 09:15:49 -1477.231025 0.0024 BFGS: 61 09:15:49 -1477.231042 0.0025 BFGS: 62 09:15:49 -1477.231043 0.0026 BFGS: 63 09:15:49 -1477.231051 0.0028 BFGS: 64 09:15:49 -1477.231033 0.0040 BFGS: 65 09:15:49 -1477.230634 0.0047 BFGS: 66 09:15:49 -1477.231037 0.0045 BFGS: 67 09:15:49 -1477.231047 0.0033 BFGS: 68 09:15:49 -1477.231263 0.0029 BFGS: 69 09:15:49 -1477.231271 0.0028 BFGS: 70 09:15:49 -1477.231287 0.0019 BFGS: 71 09:15:49 -1477.231303 0.0011 BFGS: 72 09:15:49 -1477.231296 0.0007 BFGS: 73 09:15:49 -1477.231297 0.0007 BFGS: 74 09:15:49 -1477.231298 0.0008 BFGS: 75 09:15:49 -1477.231296 0.0008 BFGS: 76 09:15:49 -1477.231293 0.0008 BFGS: 77 09:15:49 -1477.231288 0.0008 BFGS: 78 09:15:49 -1477.230899 0.0008 BFGS: 79 09:15:49 -1477.231297 0.0012 BFGS: 80 09:15:49 -1477.231296 0.0017 BFGS: 81 09:15:49 -1477.231310 0.0016 BFGS: 82 09:15:49 -1477.231322 0.0008 BFGS: 83 09:15:49 -1477.231313 0.0002 BFGS: 84 09:15:49 -1477.231314 0.0000 BFGS: 85 09:15:49 -1477.231310 0.0000 BFGS: 86 09:15:49 -1477.231312 0.0000 BFGS: 87 09:15:49 -1477.231317 0.0000 BFGS: 88 09:15:49 -1477.231312 0.0000 BFGS: 89 09:15:49 -1477.231310 0.0000 BFGS: 90 09:15:49 -1477.231314 0.0000 BFGS: 91 09:15:49 -1477.231311 0.0000 BFGS: 92 09:15:49 -1477.231310 0.0000 BFGS: 93 09:15:49 -1477.231312 0.0000 BFGS: 94 09:15:49 -1477.231314 0.0000 BFGS: 95 09:15:49 -1477.231309 0.0000 BFGS: 96 09:15:50 -1477.231310 0.0000 BFGS: 97 09:15:50 -1477.230901 0.0001 BFGS: 98 09:15:50 -1477.231317 0.0001 BFGS: 99 09:15:50 -1477.231319 0.0000 BFGS: 100 09:15:50 -1477.231321 0.0000 BFGS: 101 09:15:50 -1477.231303 0.0000 BFGS: 102 09:15:50 -1477.231322 0.0000 BFGS: 103 09:15:50 -1477.231327 0.0000 BFGS: 104 09:15:50 -1477.231305 0.0000 BFGS: 105 09:15:50 -1477.231310 0.0000 BFGS: 106 09:15:50 -1477.231313 0.0000 BFGS: 107 09:15:50 -1477.231316 0.0000 BFGS: 108 09:15:50 -1477.231312 0.0000 BFGS: 109 09:15:50 -1477.231312 0.0000 BFGS: 110 09:15:50 -1477.231312 0.0000 BFGS: 111 09:15:50 -1477.231314 0.0000 BFGS: 112 09:15:50 -1477.230895 0.0001 BFGS: 113 09:15:50 -1477.231316 0.0000 BFGS: 114 09:15:50 -1477.231304 0.0000 BFGS: 115 09:15:50 -1477.231317 0.0000 BFGS: 116 09:15:50 -1477.231313 0.0000 BFGS: 117 09:15:50 -1477.231308 0.0000 BFGS: 118 09:15:50 -1477.230898 0.0001 BFGS: 119 09:15:50 -1477.231310 0.0000 BFGS: 120 09:15:50 -1477.231311 0.0000 BFGS: 121 09:15:50 -1477.231311 0.0000 BFGS: 122 09:15:50 -1477.231311 0.0000 BFGS: 123 09:15:50 -1477.231311 0.0000 BFGS: 124 09:15:50 -1477.231312 0.0000 BFGS: 125 09:15:50 -1477.231311 0.0000 BFGS: 126 09:15:51 -1477.231312 0.0000 BFGS: 127 09:15:51 -1477.231311 0.0000 BFGS: 128 09:15:51 -1477.231311 0.0000 BFGS: 129 09:15:51 -1477.230900 0.0001 BFGS: 130 09:15:51 -1477.230897 0.0001 BFGS: 131 09:15:51 -1477.231309 0.0000 BFGS: 132 09:15:51 -1477.231310 0.0000 BFGS: 133 09:15:51 -1477.231312 0.0000 BFGS: 134 09:15:51 -1477.230897 0.0001 BFGS: 135 09:15:51 -1477.231312 0.0000 BFGS: 136 09:15:51 -1477.230897 0.0001 BFGS: 137 09:15:51 -1477.231313 0.0000 BFGS: 138 09:15:51 -1477.230897 0.0001 BFGS: 139 09:15:51 -1477.231313 0.0000 BFGS: 140 09:15:51 -1477.231310 0.0000 BFGS: 141 09:15:51 -1477.231313 0.0000 BFGS: 142 09:15:51 -1477.230897 0.0001 BFGS: 143 09:15:51 -1477.230900 0.0001 BFGS: 144 09:15:51 -1477.231309 0.0000 BFGS: 145 09:15:51 -1477.230901 0.0001 BFGS: 146 09:15:51 -1477.231313 0.0000 BFGS: 147 09:15:51 -1477.231310 0.0000 BFGS: 148 09:15:51 -1477.231311 0.0000 BFGS: 149 09:15:51 -1477.230900 0.0001 BFGS: 150 09:15:51 -1477.231313 0.0000 BFGS: 151 09:15:51 -1477.231311 0.0000 BFGS: 152 09:15:51 -1477.231312 0.0000 BFGS: 153 09:15:51 -1477.231311 0.0000 BFGS: 154 09:15:51 -1477.231312 0.0000 BFGS: 155 09:15:51 -1477.231311 0.0000 BFGS: 156 09:15:51 -1477.230900 0.0001 BFGS: 157 09:15:51 -1477.231313 0.0000 BFGS: 158 09:15:51 -1477.231311 0.0000 BFGS: 159 09:15:51 -1477.231312 0.0000 BFGS: 160 09:15:51 -1477.230898 0.0001 BFGS: 161 09:15:51 -1477.230901 0.0001 BFGS: 162 09:15:51 -1477.231314 0.0000 BFGS: 163 09:15:52 -1477.231314 0.0000 BFGS: 164 09:15:52 -1477.231313 0.0000 BFGS: 165 09:15:52 -1477.231313 0.0000 BFGS: 166 09:15:52 -1477.231311 0.0000 BFGS: 167 09:15:52 -1477.230900 0.0001 BFGS: 168 09:15:52 -1477.231313 0.0000 BFGS: 169 09:15:52 -1477.230900 0.0001 BFGS: 170 09:15:52 -1477.231313 0.0000 BFGS: 171 09:15:52 -1477.231313 0.0000 BFGS: 172 09:15:52 -1477.230900 0.0001 BFGS: 173 09:15:52 -1477.230901 0.0001 BFGS: 174 09:15:52 -1477.230900 0.0001 BFGS: 175 09:15:52 -1477.231313 0.0000 BFGS: 176 09:15:52 -1477.230901 0.0001 BFGS: 177 09:15:52 -1477.231313 0.0000 BFGS: 178 09:15:52 -1477.231313 0.0000 BFGS: 179 09:15:52 -1477.231313 0.0000 BFGS: 180 09:15:52 -1477.231311 0.0000 BFGS: 181 09:15:52 -1477.231313 0.0000 BFGS: 182 09:15:52 -1477.231311 0.0000 BFGS: 183 09:15:52 -1477.231312 0.0000 BFGS: 184 09:15:52 -1477.231310 0.0000 BFGS: 185 09:15:52 -1477.231313 0.0000 BFGS: 186 09:15:52 -1477.230898 0.0001 BFGS: 187 09:15:52 -1477.230901 0.0001 BFGS: 188 09:15:52 -1477.231312 0.0000 BFGS: 189 09:15:52 -1477.230900 0.0001 BFGS: 190 09:15:52 -1477.231313 0.0000 BFGS: 191 09:15:52 -1477.230899 0.0001 BFGS: 192 09:15:52 -1477.231313 0.0000 BFGS: 193 09:15:53 -1477.231312 0.0000 BFGS: 194 09:15:53 -1477.231318 0.0000 BFGS: 195 09:15:53 -1477.231311 0.0000 BFGS: 196 09:15:53 -1477.231312 0.0000 BFGS: 197 09:15:53 -1477.231317 0.0000 BFGS: 198 09:15:53 -1477.230901 0.0001 BFGS: 199 09:15:53 -1477.231312 0.0000 BFGS: 200 09:15:53 -1477.231308 0.0000 BFGS: 201 09:15:53 -1477.230905 0.0001 BFGS: 202 09:15:53 -1477.231314 0.0000 BFGS: 203 09:15:53 -1477.231310 0.0000 BFGS: 204 09:15:53 -1477.230901 0.0001 BFGS: 205 09:15:53 -1477.231310 0.0000 BFGS: 206 09:15:53 -1477.231311 0.0000 BFGS: 207 09:15:53 -1477.231311 0.0000 BFGS: 208 09:15:53 -1477.231314 0.0000 BFGS: 209 09:15:53 -1477.231311 0.0000 BFGS: 210 09:15:53 -1477.231313 0.0000 BFGS: 211 09:15:53 -1477.231311 0.0000 BFGS: 212 09:15:53 -1477.231318 0.0000 BFGS: 213 09:15:53 -1477.231310 0.0000 BFGS: 214 09:15:53 -1477.230899 0.0001 BFGS: 215 09:15:53 -1477.231312 0.0000 BFGS: 216 09:15:53 -1477.230900 0.0001 BFGS: 217 09:15:53 -1477.231308 0.0000 BFGS: 218 09:15:53 -1477.230903 0.0001 BFGS: 219 09:15:53 -1477.231309 0.0000 BFGS: 220 09:15:53 -1477.231310 0.0000 BFGS: 221 09:15:53 -1477.231311 0.0000 BFGS: 222 09:15:53 -1477.231311 0.0000 BFGS: 223 09:15:53 -1477.231313 0.0000 BFGS: 224 09:15:54 -1477.231308 0.0000 BFGS: 225 09:15:54 -1477.231315 0.0000 BFGS: 226 09:15:54 -1477.231309 0.0000 BFGS: 227 09:15:54 -1477.231313 0.0000 BFGS: 228 09:15:54 -1477.231311 0.0000 BFGS: 229 09:15:54 -1477.231311 0.0000 BFGS: 230 09:15:54 -1477.231311 0.0000 BFGS: 231 09:15:54 -1477.231320 0.0000 BFGS: 232 09:15:54 -1477.231312 0.0000 BFGS: 233 09:15:54 -1477.231310 0.0000 BFGS: 234 09:15:54 -1477.231312 0.0000 BFGS: 235 09:15:54 -1477.231310 0.0000 BFGS: 236 09:15:54 -1477.230901 0.0001 BFGS: 237 09:15:54 -1477.231314 0.0000 BFGS: 238 09:15:54 -1477.231311 0.0000 BFGS: 239 09:15:54 -1477.231311 0.0000 BFGS: 240 09:15:54 -1477.231310 0.0000 BFGS: 241 09:15:54 -1477.231311 0.0000 BFGS: 242 09:15:54 -1477.231313 0.0000 BFGS: 243 09:15:54 -1477.231316 0.0000 BFGS: 244 09:15:54 -1477.230900 0.0001 BFGS: 245 09:15:54 -1477.231313 0.0000 BFGS: 246 09:15:54 -1477.231313 0.0000 BFGS: 247 09:15:54 -1477.231315 0.0000 BFGS: 248 09:15:54 -1477.231313 0.0000 BFGS: 249 09:15:54 -1477.231310 0.0000 BFGS: 250 09:15:54 -1477.231312 0.0000 BFGS: 251 09:15:54 -1477.231313 0.0000 BFGS: 252 09:15:54 -1477.231312 0.0000 BFGS: 253 09:15:54 -1477.231310 0.0000 BFGS: 254 09:15:55 -1477.231317 0.0000 BFGS: 255 09:15:55 -1477.231313 0.0000 BFGS: 256 09:15:55 -1477.231312 0.0000 BFGS: 257 09:15:55 -1477.231312 0.0000 BFGS: 258 09:15:55 -1477.231311 0.0000 BFGS: 259 09:15:55 -1477.231311 0.0000 BFGS: 260 09:15:55 -1477.231317 0.0000 BFGS: 261 09:15:55 -1477.231312 0.0000 BFGS: 262 09:15:55 -1477.231311 0.0000 BFGS: 263 09:15:55 -1477.231313 0.0000 BFGS: 264 09:15:55 -1477.231311 0.0000 BFGS: 265 09:15:55 -1477.230900 0.0001 BFGS: 266 09:15:55 -1477.231311 0.0000 BFGS: 267 09:15:55 -1477.231314 0.0000 BFGS: 268 09:15:55 -1477.231311 0.0000 BFGS: 269 09:15:55 -1477.231311 0.0000 BFGS: 270 09:15:55 -1477.231311 0.0000 BFGS: 271 09:15:55 -1477.231317 0.0000 BFGS: 272 09:15:55 -1477.231311 0.0000 BFGS: 273 09:15:55 -1477.231313 0.0000 BFGS: 274 09:15:55 -1477.230896 0.0001 BFGS: 275 09:15:55 -1477.231316 0.0000 BFGS: 276 09:15:55 -1477.231311 0.0000 BFGS: 277 09:15:55 -1477.231314 0.0000 BFGS: 278 09:15:55 -1477.231311 0.0000 BFGS: 279 09:15:55 -1477.231313 0.0000 BFGS: 280 09:15:55 -1477.231312 0.0000 BFGS: 281 09:15:55 -1477.231311 0.0000 BFGS: 282 09:15:55 -1477.230905 0.0001 BFGS: 283 09:15:55 -1477.231312 0.0000 BFGS: 284 09:15:56 -1477.231311 0.0000 BFGS: 285 09:15:56 -1477.231314 0.0000 BFGS: 286 09:15:56 -1477.231311 0.0000 BFGS: 287 09:15:56 -1477.231311 0.0000 BFGS: 288 09:15:56 -1477.231311 0.0000 BFGS: 289 09:15:56 -1477.231313 0.0000 BFGS: 290 09:15:56 -1477.230901 0.0001 BFGS: 291 09:15:56 -1477.231311 0.0000 BFGS: 292 09:15:56 -1477.231314 0.0000 BFGS: 293 09:15:56 -1477.231312 0.0000 BFGS: 294 09:15:56 -1477.231311 0.0000 BFGS: 295 09:15:56 -1477.231312 0.0000 BFGS: 296 09:15:56 -1477.231313 0.0000 BFGS: 297 09:15:56 -1477.231317 0.0000 BFGS: 298 09:15:56 -1477.231309 0.0000 BFGS: 299 09:15:56 -1477.230901 0.0001 BFGS: 300 09:15:56 -1477.231310 0.0000 BFGS: 301 09:15:56 -1477.231315 0.0000 BFGS: 302 09:15:56 -1477.231312 0.0000 BFGS: 303 09:15:56 -1477.231313 0.0000 BFGS: 304 09:15:56 -1477.231309 0.0000 BFGS: 305 09:15:56 -1477.231313 0.0000 BFGS: 306 09:15:56 -1477.230900 0.0001 BFGS: 307 09:15:56 -1477.231314 0.0000 BFGS: 308 09:15:56 -1477.231312 0.0000 BFGS: 309 09:15:56 -1477.231313 0.0000 BFGS: 310 09:15:56 -1477.231309 0.0000 BFGS: 311 09:15:56 -1477.231313 0.0000 BFGS: 312 09:15:56 -1477.230900 0.0001 BFGS: 313 09:15:56 -1477.230900 0.0001 BFGS: 314 09:15:57 -1477.231310 0.0000 BFGS: 315 09:15:57 -1477.231315 0.0000 BFGS: 316 09:15:57 -1477.231310 0.0000 BFGS: 317 09:15:57 -1477.231313 0.0000 BFGS: 318 09:15:57 -1477.231309 0.0000 BFGS: 319 09:15:57 -1477.231316 0.0000 BFGS: 320 09:15:57 -1477.231311 0.0000 BFGS: 321 09:15:57 -1477.230901 0.0001 BFGS: 322 09:15:57 -1477.231310 0.0000 BFGS: 323 09:15:57 -1477.231313 0.0000 BFGS: 324 09:15:57 -1477.231311 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09:20:48 -1477.231319 0.0000 BFGS: 9843 09:20:48 -1477.231321 0.0000 BFGS: 9844 09:20:48 -1477.230911 0.0001 BFGS: 9845 09:20:48 -1477.230909 0.0001 BFGS: 9846 09:20:48 -1477.231323 0.0000 BFGS: 9847 09:20:48 -1477.231321 0.0000 BFGS: 9848 09:20:48 -1477.231321 0.0000 BFGS: 9849 09:20:48 -1477.231320 0.0000 BFGS: 9850 09:20:48 -1477.231320 0.0000 BFGS: 9851 09:20:48 -1477.231326 0.0000 BFGS: 9852 09:20:48 -1477.230906 0.0001 BFGS: 9853 09:20:48 -1477.231323 0.0000 BFGS: 9854 09:20:48 -1477.230906 0.0001 BFGS: 9855 09:20:48 -1477.231320 0.0000 BFGS: 9856 09:20:48 -1477.231320 0.0000 BFGS: 9857 09:20:48 -1477.231327 0.0000 BFGS: 9858 09:20:48 -1477.231317 0.0000 BFGS: 9859 09:20:48 -1477.231323 0.0000 BFGS: 9860 09:20:48 -1477.231323 0.0000 BFGS: 9861 09:20:48 -1477.231319 0.0000 BFGS: 9862 09:20:48 -1477.231321 0.0000 BFGS: 9863 09:20:49 -1477.231324 0.0000 BFGS: 9864 09:20:49 -1477.230906 0.0001 BFGS: 9865 09:20:49 -1477.231321 0.0000 BFGS: 9866 09:20:49 -1477.231321 0.0000 BFGS: 9867 09:20:49 -1477.231326 0.0000 BFGS: 9868 09:20:49 -1477.231317 0.0000 BFGS: 9869 09:20:49 -1477.231323 0.0000 BFGS: 9870 09:20:49 -1477.231323 0.0000 BFGS: 9871 09:20:49 -1477.231319 0.0000 BFGS: 9872 09:20:49 -1477.231325 0.0000 BFGS: 9873 09:20:49 -1477.231321 0.0000 BFGS: 9874 09:20:49 -1477.231318 0.0000 BFGS: 9875 09:20:49 -1477.230911 0.0001 BFGS: 9876 09:20:49 -1477.230906 0.0001 BFGS: 9877 09:20:49 -1477.231321 0.0000 BFGS: 9878 09:20:49 -1477.230908 0.0001 BFGS: 9879 09:20:49 -1477.231321 0.0000 BFGS: 9880 09:20:49 -1477.231320 0.0000 BFGS: 9881 09:20:49 -1477.231326 0.0000 BFGS: 9882 09:20:49 -1477.231319 0.0000 BFGS: 9883 09:20:49 -1477.230906 0.0001 BFGS: 9884 09:20:49 -1477.231323 0.0000 BFGS: 9885 09:20:49 -1477.231324 0.0000 BFGS: 9886 09:20:49 -1477.231320 0.0000 BFGS: 9887 09:20:49 -1477.230907 0.0001 BFGS: 9888 09:20:49 -1477.230911 0.0001 BFGS: 9889 09:20:49 -1477.231319 0.0000 BFGS: 9890 09:20:49 -1477.230909 0.0001 BFGS: 9891 09:20:49 -1477.231322 0.0000 BFGS: 9892 09:20:49 -1477.231322 0.0000 BFGS: 9893 09:20:49 -1477.230913 0.0001 BFGS: 9894 09:20:50 -1477.230907 0.0001 BFGS: 9895 09:20:50 -1477.231322 0.0000 BFGS: 9896 09:20:50 -1477.231323 0.0000 BFGS: 9897 09:20:50 -1477.231318 0.0000 BFGS: 9898 09:20:50 -1477.231322 0.0000 BFGS: 9899 09:20:50 -1477.231319 0.0000 BFGS: 9900 09:20:50 -1477.231327 0.0000 BFGS: 9901 09:20:50 -1477.231317 0.0000 BFGS: 9902 09:20:50 -1477.231321 0.0000 BFGS: 9903 09:20:50 -1477.231326 0.0000 BFGS: 9904 09:20:50 -1477.231319 0.0000 BFGS: 9905 09:20:50 -1477.231319 0.0000 BFGS: 9906 09:20:50 -1477.230914 0.0001 BFGS: 9907 09:20:50 -1477.231319 0.0000 BFGS: 9908 09:20:50 -1477.231323 0.0000 BFGS: 9909 09:20:50 -1477.230910 0.0001 BFGS: 9910 09:20:50 -1477.231321 0.0000 BFGS: 9911 09:20:50 -1477.231320 0.0000 BFGS: 9912 09:20:50 -1477.231323 0.0000 BFGS: 9913 09:20:50 -1477.231323 0.0000 BFGS: 9914 09:20:50 -1477.231319 0.0000 BFGS: 9915 09:20:50 -1477.230909 0.0001 BFGS: 9916 09:20:50 -1477.230912 0.0001 BFGS: 9917 09:20:50 -1477.231318 0.0000 BFGS: 9918 09:20:50 -1477.231325 0.0000 BFGS: 9919 09:20:50 -1477.231320 0.0000 BFGS: 9920 09:20:50 -1477.231319 0.0000 BFGS: 9921 09:20:50 -1477.231327 0.0000 BFGS: 9922 09:20:50 -1477.230905 0.0001 BFGS: 9923 09:20:50 -1477.231321 0.0000 BFGS: 9924 09:20:50 -1477.231321 0.0000 BFGS: 9925 09:20:51 -1477.231324 0.0000 BFGS: 9926 09:20:51 -1477.231320 0.0000 BFGS: 9927 09:20:51 -1477.230910 0.0001 BFGS: 9928 09:20:51 -1477.231317 0.0000 BFGS: 9929 09:20:51 -1477.230915 0.0001 BFGS: 9930 09:20:51 -1477.230907 0.0001 BFGS: 9931 09:20:51 -1477.230911 0.0001 BFGS: 9932 09:20:51 -1477.231322 0.0000 BFGS: 9933 09:20:51 -1477.231320 0.0000 BFGS: 9934 09:20:51 -1477.230912 0.0001 BFGS: 9935 09:20:51 -1477.231318 0.0000 BFGS: 9936 09:20:51 -1477.231321 0.0000 BFGS: 9937 09:20:51 -1477.231321 0.0000 BFGS: 9938 09:20:51 -1477.231318 0.0000 BFGS: 9939 09:20:51 -1477.231326 0.0000 BFGS: 9940 09:20:51 -1477.231317 0.0000 BFGS: 9941 09:20:51 -1477.231323 0.0000 BFGS: 9942 09:20:51 -1477.230911 0.0001 BFGS: 9943 09:20:51 -1477.231321 0.0000 BFGS: 9944 09:20:51 -1477.231321 0.0000 BFGS: 9945 09:20:51 -1477.231320 0.0000 BFGS: 9946 09:20:51 -1477.231325 0.0000 BFGS: 9947 09:20:51 -1477.230907 0.0001 BFGS: 9948 09:20:51 -1477.231321 0.0000 BFGS: 9949 09:20:51 -1477.230909 0.0001 BFGS: 9950 09:20:51 -1477.231319 0.0000 BFGS: 9951 09:20:51 -1477.231325 0.0000 BFGS: 9952 09:20:51 -1477.231320 0.0000 BFGS: 9953 09:20:51 -1477.231320 0.0000 BFGS: 9954 09:20:51 -1477.230911 0.0001 BFGS: 9955 09:20:51 -1477.231321 0.0000 BFGS: 9956 09:20:51 -1477.230909 0.0001 BFGS: 9957 09:20:51 -1477.230906 0.0001 BFGS: 9958 09:20:52 -1477.231324 0.0000 BFGS: 9959 09:20:52 -1477.231321 0.0000 BFGS: 9960 09:20:52 -1477.231319 0.0000 BFGS: 9961 09:20:52 -1477.231327 0.0000 BFGS: 9962 09:20:52 -1477.230905 0.0001 BFGS: 9963 09:20:52 -1477.231323 0.0000 BFGS: 9964 09:20:52 -1477.231319 0.0000 BFGS: 9965 09:20:52 -1477.230911 0.0001 BFGS: 9966 09:20:52 -1477.231321 0.0000 BFGS: 9967 09:20:52 -1477.231324 0.0000 BFGS: 9968 09:20:52 -1477.230907 0.0001 BFGS: 9969 09:20:52 -1477.231323 0.0000 BFGS: 9970 09:20:52 -1477.231318 0.0000 BFGS: 9971 09:20:52 -1477.231326 0.0000 BFGS: 9972 09:20:52 -1477.231317 0.0000 BFGS: 9973 09:20:52 -1477.230911 0.0001 BFGS: 9974 09:20:52 -1477.231321 0.0000 BFGS: 9975 09:20:52 -1477.231321 0.0000 BFGS: 9976 09:20:52 -1477.231325 0.0000 BFGS: 9977 09:20:52 -1477.231318 0.0000 BFGS: 9978 09:20:52 -1477.230908 0.0001 BFGS: 9979 09:20:52 -1477.231325 0.0000 BFGS: 9980 09:20:52 -1477.231322 0.0000 BFGS: 9981 09:20:52 -1477.231321 0.0000 BFGS: 9982 09:20:52 -1477.231320 0.0000 BFGS: 9983 09:20:52 -1477.231325 0.0000 BFGS: 9984 09:20:52 -1477.231319 0.0000 BFGS: 9985 09:20:52 -1477.231326 0.0000 BFGS: 9986 09:20:52 -1477.231317 0.0000 BFGS: 9987 09:20:52 -1477.231323 0.0000 BFGS: 9988 09:20:52 -1477.231323 0.0000 BFGS: 9989 09:20:52 -1477.231320 0.0000 BFGS: 9990 09:20:53 -1477.230912 0.0001 BFGS: 9991 09:20:53 -1477.231319 0.0000 BFGS: 9992 09:20:53 -1477.230908 0.0001 BFGS: 9993 09:20:53 -1477.230907 0.0001 BFGS: 9994 09:20:53 -1477.231323 0.0000 BFGS: 9995 09:20:53 -1477.231320 0.0000 BFGS: 9996 09:20:53 -1477.230912 0.0001 BFGS: 9997 09:20:53 -1477.230907 0.0001 BFGS: 9998 09:20:53 -1477.231323 0.0000 BFGS: 9999 09:20:53 -1477.231321 0.0000 BFGS: 10000 09:20:53 -1477.230911 0.0001 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