element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_f2hi_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2139', '0.44264707', '0.14765796', '0.86682448', '0.54461098', '0.14017105', '0.45438195', '0.46837408'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.89765796 0.89765796 0. ] [0.61682448 0.61682448 0. ] [0.29461098 0. 0. ] [0.89017105 0.20438195 0.21837408]] spacegroup = 126 cell = [[11.2139, 0, 0], [0, 11.2139, 0], [0, 0, 4.9638]] ========================================= Step Time Energy fmax BFGS: 0 16:48:00 -863.843306 8.3594 BFGS: 1 16:48:01 -868.626074 4.4203 BFGS: 2 16:48:02 -871.201313 1.7511 BFGS: 3 16:48:02 -871.873668 0.5084 BFGS: 4 16:48:02 -871.946238 0.4437 BFGS: 5 16:48:02 -871.975769 0.4161 BFGS: 6 16:48:02 -871.994852 0.4134 BFGS: 7 16:48:02 -872.027756 0.4193 BFGS: 8 16:48:02 -872.055093 0.4274 BFGS: 9 16:48:02 -872.084642 0.4305 BFGS: 10 16:48:02 -872.117875 0.4278 BFGS: 11 16:48:02 -872.158312 0.4211 BFGS: 12 16:48:03 -872.191063 0.4114 BFGS: 13 16:48:03 -872.224365 0.4174 BFGS: 14 16:48:03 -872.257631 0.4375 BFGS: 15 16:48:03 -872.291195 0.4488 BFGS: 16 16:48:03 -872.331980 0.4531 BFGS: 17 16:48:03 -872.366577 0.4516 BFGS: 18 16:48:03 -872.400329 0.4451 BFGS: 19 16:48:03 -872.430950 0.4343 BFGS: 20 16:48:04 -872.462511 0.4200 BFGS: 21 16:48:04 -872.493310 0.4022 BFGS: 22 16:48:04 -872.519835 0.3816 BFGS: 23 16:48:04 -872.552503 0.3583 BFGS: 24 16:48:04 -872.576282 0.3331 BFGS: 25 16:48:04 -872.597487 0.3057 BFGS: 26 16:48:04 -872.621345 0.2764 BFGS: 27 16:48:04 -872.633125 0.2453 BFGS: 28 16:48:05 -872.647895 0.2125 BFGS: 29 16:48:05 -872.660404 0.1778 BFGS: 30 16:48:05 -872.673353 0.1416 BFGS: 31 16:48:05 -872.680871 0.1034 BFGS: 32 16:48:05 -872.690962 0.0632 BFGS: 33 16:48:05 -872.693315 0.0447 BFGS: 34 16:48:05 -872.693669 0.0461 BFGS: 35 16:48:06 -872.693688 0.0457 BFGS: 36 16:48:06 -872.693858 0.0410 BFGS: 37 16:48:06 -872.693981 0.0362 BFGS: 38 16:48:06 -872.694289 0.0311 BFGS: 39 16:48:07 -872.694707 0.0265 BFGS: 40 16:48:07 -872.695035 0.0138 BFGS: 41 16:48:07 -872.695219 0.0056 BFGS: 42 16:48:08 -872.695252 0.0015 BFGS: 43 16:48:08 -872.695237 0.0006 BFGS: 44 16:48:08 -872.695221 0.0001 BFGS: 45 16:48:08 -872.695228 0.0001 BFGS: 46 16:48:08 -872.695242 0.0000 BFGS: 47 16:48:09 -872.695201 0.0000 BFGS: 48 16:48:09 -872.695229 0.0000 BFGS: 49 16:48:09 -872.695209 0.0000 BFGS: 50 16:48:09 -872.695238 0.0000 BFGS: 51 16:48:09 -872.695231 0.0000 BFGS: 52 16:48:10 -872.695221 0.0000 BFGS: 53 16:48:10 -872.695240 0.0000 BFGS: 54 16:48:10 -872.695232 0.0000 BFGS: 55 16:48:10 -872.695223 0.0000 BFGS: 56 16:48:10 -872.695225 0.0000 BFGS: 57 16:48:11 -872.695221 0.0000 BFGS: 58 16:48:11 -872.695214 0.0000 BFGS: 59 16:48:11 -872.695226 0.0000 BFGS: 60 16:48:11 -872.695224 0.0000 BFGS: 61 16:48:11 -872.695228 0.0000 BFGS: 62 16:48:12 -872.695227 0.0000 BFGS: 63 16:48:12 -872.695218 0.0000 BFGS: 64 16:48:12 -872.695219 0.0000 BFGS: 65 16:48:12 -872.695228 0.0000 BFGS: 66 16:48:12 -872.695224 0.0000 BFGS: 67 16:48:13 -872.695222 0.0000 BFGS: 68 16:48:13 -872.695224 0.0000 BFGS: 69 16:48:13 -872.695227 0.0000 BFGS: 70 16:48:13 -872.695222 0.0000 BFGS: 71 16:48:13 -872.695223 0.0000 BFGS: 72 16:48:13 -872.695219 0.0000 BFGS: 73 16:48:13 -872.695225 0.0000 BFGS: 74 16:48:14 -872.695218 0.0000 BFGS: 75 16:48:14 -872.695233 0.0000 BFGS: 76 16:48:14 -872.695219 0.0000 BFGS: 77 16:48:14 -872.695223 0.0000 BFGS: 78 16:48:14 -872.695226 0.0000 BFGS: 79 16:48:14 -872.695224 0.0000 BFGS: 80 16:48:15 -872.695224 0.0000 BFGS: 81 16:48:15 -872.695220 0.0000 BFGS: 82 16:48:15 -872.695227 0.0000 BFGS: 83 16:48:15 -872.695224 0.0000 BFGS: 84 16:48:15 -872.695222 0.0000 BFGS: 85 16:48:16 -872.695227 0.0000 BFGS: 86 16:48:16 -872.695224 0.0000 BFGS: 87 16:48:16 -872.695217 0.0000 BFGS: 88 16:48:16 -872.695225 0.0000 BFGS: 89 16:48:16 -872.695227 0.0000 BFGS: 90 16:48:17 -872.695214 0.0000 BFGS: 91 16:48:17 -872.695235 0.0000 BFGS: 92 16:48:17 -872.695218 0.0000 BFGS: 93 16:48:17 -872.695224 0.0000 BFGS: 94 16:48:17 -872.695224 0.0000 BFGS: 95 16:48:17 -872.695219 0.0000 BFGS: 96 16:48:17 -872.695226 0.0000 BFGS: 97 16:48:17 -872.695224 0.0000 BFGS: 98 16:48:17 -872.695222 0.0000 BFGS: 99 16:48:18 -872.695227 0.0000 BFGS: 100 16:48:18 -872.695224 0.0000 BFGS: 101 16:48:18 -872.695219 0.0000 BFGS: 102 16:48:18 -872.695229 0.0000 BFGS: 103 16:48:18 -872.695225 0.0000 BFGS: 104 16:48:18 -872.695224 0.0000 BFGS: 105 16:48:18 -872.695224 0.0000 BFGS: 106 16:48:18 -872.695219 0.0000 BFGS: 107 16:48:19 -872.695231 0.0000 BFGS: 108 16:48:19 -872.695217 0.0000 BFGS: 109 16:48:19 -872.695232 0.0000 BFGS: 110 16:48:19 -872.695219 0.0000 BFGS: 111 16:48:19 -872.695223 0.0000 BFGS: 112 16:48:19 -872.695227 0.0000 BFGS: 113 16:48:19 -872.695224 0.0000 BFGS: 114 16:48:19 -872.695219 0.0000 BFGS: 115 16:48:20 -872.695230 0.0000 BFGS: 116 16:48:20 -872.695218 0.0000 BFGS: 117 16:48:20 -872.695227 0.0000 BFGS: 118 16:48:20 -872.695215 0.0000 BFGS: 119 16:48:20 -872.695222 0.0000 BFGS: 120 16:48:20 -872.695233 0.0000 BFGS: 121 16:48:20 -872.695218 0.0000 BFGS: 122 16:48:21 -872.695222 0.0000 BFGS: 123 16:48:21 -872.695229 0.0000 BFGS: 124 16:48:21 -872.695222 0.0000 BFGS: 125 16:48:21 -872.695224 0.0000 BFGS: 126 16:48:21 -872.695224 0.0000 BFGS: 127 16:48:21 -872.695227 0.0000 BFGS: 128 16:48:22 -872.695224 0.0000 BFGS: 129 16:48:22 -872.695219 0.0000 BFGS: 130 16:48:22 -872.695229 0.0000 BFGS: 131 16:48:22 -872.695222 0.0000 BFGS: 132 16:48:22 -872.695224 0.0000 BFGS: 133 16:48:22 -872.695224 0.0000 BFGS: 134 16:48:22 -872.695227 0.0000 BFGS: 135 16:48:23 -872.695219 0.0000 BFGS: 136 16:48:23 -872.695229 0.0000 BFGS: 137 16:48:23 -872.695218 0.0000 BFGS: 138 16:48:23 -872.695227 0.0000 BFGS: 139 16:48:23 -872.695224 0.0000 BFGS: 140 16:48:23 -872.695224 0.0000 BFGS: 141 16:48:24 -872.695224 0.0000 BFGS: 142 16:48:24 -872.695219 0.0000 BFGS: 143 16:48:24 -872.695234 0.0000 BFGS: 144 16:48:24 -872.695217 0.0000 BFGS: 145 16:48:24 -872.695224 0.0000 BFGS: 146 16:48:24 -872.695224 0.0000 BFGS: 147 16:48:24 -872.695228 0.0000 BFGS: 148 16:48:25 -872.695219 0.0000 BFGS: 149 16:48:25 -872.695229 0.0000 BFGS: 150 16:48:25 -872.695217 0.0000 BFGS: 151 16:48:25 -872.695229 0.0000 BFGS: 152 16:48:25 -872.695224 0.0000 BFGS: 153 16:48:25 -872.695224 0.0000 BFGS: 154 16:48:26 -872.695224 0.0000 BFGS: 155 16:48:26 -872.695219 0.0000 BFGS: 156 16:48:26 -872.695232 0.0000 BFGS: 157 16:48:26 -872.695218 0.0000 BFGS: 158 16:48:26 -872.695224 0.0000 BFGS: 159 16:48:26 -872.695229 0.0000 BFGS: 160 16:48:26 -872.695222 0.0000 BFGS: 161 16:48:27 -872.695224 0.0000 BFGS: 162 16:48:27 -872.695224 0.0000 BFGS: 163 16:48:27 -872.695224 0.0000 BFGS: 164 16:48:27 -872.695219 0.0000 BFGS: 165 16:48:27 -872.695234 0.0000 BFGS: 166 16:48:27 -872.695217 0.0000 BFGS: 167 16:48:28 -872.695224 0.0000 BFGS: 168 16:48:28 -872.695229 0.0000 BFGS: 169 16:48:28 -872.695222 0.0000 BFGS: 170 16:48:28 -872.695224 0.0000 BFGS: 171 16:48:28 -872.695219 0.0000 BFGS: 172 16:48:28 -872.695231 0.0000 BFGS: 173 16:48:29 -872.695220 0.0000 BFGS: 174 16:48:29 -872.695224 0.0000 BFGS: 175 16:48:29 -872.695224 0.0000 BFGS: 176 16:48:29 -872.695228 0.0000 BFGS: 177 16:48:29 -872.695219 0.0000 BFGS: 178 16:48:29 -872.695229 0.0000 BFGS: 179 16:48:29 -872.695217 0.0000 BFGS: 180 16:48:30 -872.695226 0.0000 BFGS: 181 16:48:30 -872.695222 0.0000 BFGS: 182 16:48:30 -872.695230 0.0000 BFGS: 183 16:48:30 -872.695218 0.0000 BFGS: 184 16:48:30 -872.695227 0.0000 BFGS: 185 16:48:30 -872.695229 0.0000 BFGS: 186 16:48:30 -872.695218 0.0000 BFGS: 187 16:48:30 -872.695224 0.0000 BFGS: 188 16:48:31 -872.695219 0.0000 BFGS: 189 16:48:31 -872.695234 0.0000 BFGS: 190 16:48:31 -872.695217 0.0000 BFGS: 191 16:48:31 -872.695224 0.0000 BFGS: 192 16:48:31 -872.695224 0.0000 BFGS: 193 16:48:31 -872.695228 0.0000 BFGS: 194 16:48:31 -872.695219 0.0000 BFGS: 195 16:48:32 -872.695229 0.0000 BFGS: 196 16:48:32 -872.695222 0.0000 BFGS: 197 16:48:32 -872.695219 0.0000 BFGS: 198 16:48:32 -872.695234 0.0000 BFGS: 199 16:48:32 -872.695218 0.0000 BFGS: 200 16:48:32 -872.695224 0.0000 BFGS: 201 16:48:32 -872.695219 0.0000 BFGS: 202 16:48:33 -872.695229 0.0000 BFGS: 203 16:48:33 -872.695222 0.0000 BFGS: 204 16:48:33 -872.695224 0.0000 BFGS: 205 16:48:33 -872.695229 0.0000 BFGS: 206 16:48:33 -872.695219 0.0000 BFGS: 207 16:48:33 -872.695227 0.0000 BFGS: 208 16:48:33 -872.695224 0.0000 BFGS: 209 16:48:33 -872.695224 0.0000 BFGS: 210 16:48:33 -872.695224 0.0000 BFGS: 211 16:48:33 -872.695219 0.0000 BFGS: 212 16:48:33 -872.695234 0.0000 BFGS: 213 16:48:33 -872.695217 0.0000 BFGS: 214 16:48:34 -872.695224 0.0000 BFGS: 215 16:48:34 -872.695224 0.0000 BFGS: 216 16:48:34 -872.695228 0.0000 BFGS: 217 16:48:34 -872.695219 0.0000 BFGS: 218 16:48:34 -872.695229 0.0000 BFGS: 219 16:48:34 -872.695217 0.0000 BFGS: 220 16:48:34 -872.695229 0.0000 BFGS: 221 16:48:34 -872.695224 0.0000 BFGS: 222 16:48:34 -872.695224 0.0000 BFGS: 223 16:48:34 -872.695219 0.0000 BFGS: 224 16:48:34 -872.695233 0.0000 BFGS: 225 16:48:34 -872.695217 0.0000 BFGS: 226 16:48:34 -872.695226 0.0000 BFGS: 227 16:48:34 -872.695219 0.0000 BFGS: 228 16:48:34 -872.695233 0.0000 BFGS: 229 16:48:34 -872.695218 0.0000 BFGS: 230 16:48:35 -872.695224 0.0000 BFGS: 231 16:48:35 -872.695229 0.0000 BFGS: 232 16:48:35 -872.695222 0.0000 BFGS: 233 16:48:35 -872.695224 0.0000 BFGS: 234 16:48:35 -872.695224 0.0000 BFGS: 235 16:48:35 -872.695227 0.0000 BFGS: 236 16:48:35 -872.695219 0.0000 BFGS: 237 16:48:35 -872.695229 0.0000 BFGS: 238 16:48:35 -872.695218 0.0000 BFGS: 239 16:48:35 -872.695227 0.0000 BFGS: 240 16:48:35 -872.695224 0.0000 BFGS: 241 16:48:35 -872.695224 0.0000 BFGS: 242 16:48:35 -872.695224 0.0000 BFGS: 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-872.695224 0.0000 BFGS: 270 16:48:39 -872.695219 0.0000 BFGS: 271 16:48:39 -872.695229 0.0000 BFGS: 272 16:48:39 -872.695222 0.0000 BFGS: 273 16:48:40 -872.695224 0.0000 BFGS: 274 16:48:40 -872.695224 0.0000 BFGS: 275 16:48:40 -872.695227 0.0000 BFGS: 276 16:48:40 -872.695219 0.0000 BFGS: 277 16:48:40 -872.695229 0.0000 BFGS: 278 16:48:40 -872.695218 0.0000 BFGS: 279 16:48:41 -872.695227 0.0000 BFGS: 280 16:48:41 -872.695224 0.0000 BFGS: 281 16:48:41 -872.695224 0.0000 BFGS: 282 16:48:41 -872.695224 0.0000 BFGS: 283 16:48:41 -872.695219 0.0000 BFGS: 284 16:48:41 -872.695234 0.0000 BFGS: 285 16:48:42 -872.695217 0.0000 BFGS: 286 16:48:42 -872.695224 0.0000 BFGS: 287 16:48:42 -872.695224 0.0000 BFGS: 288 16:48:42 -872.695228 0.0000 BFGS: 289 16:48:42 -872.695217 0.0000 BFGS: 290 16:48:42 -872.695231 0.0000 BFGS: 291 16:48:43 -872.695219 0.0000 BFGS: 292 16:48:43 -872.695227 0.0000 BFGS: 293 16:48:43 -872.695224 0.0000 BFGS: 294 16:48:43 -872.695224 0.0000 BFGS: 295 16:48:43 -872.695224 0.0000 BFGS: 296 16:48:43 -872.695219 0.0000 BFGS: 297 16:48:43 -872.695233 0.0000 BFGS: 298 16:48:44 -872.695218 0.0000 BFGS: 299 16:48:44 -872.695224 0.0000 BFGS: 300 16:48:44 -872.695224 0.0000 BFGS: 301 16:48:44 -872.695224 0.0000 BFGS: 302 16:48:44 -872.695227 0.0000 BFGS: 303 16:48:44 -872.695219 0.0000 BFGS: 304 16:48:44 -872.695229 0.0000 BFGS: 305 16:48:45 -872.695222 0.0000 BFGS: 306 16:48:45 -872.695224 0.0000 BFGS: 307 16:48:45 -872.695224 0.0000 BFGS: 308 16:48:45 -872.695227 0.0000 BFGS: 309 16:48:45 -872.695224 0.0000 BFGS: 310 16:48:45 -872.695219 0.0000 BFGS: 311 16:48:45 -872.695229 0.0000 BFGS: 312 16:48:45 -872.695222 0.0000 BFGS: 313 16:48:46 -872.695224 0.0000 BFGS: 314 16:48:46 -872.695224 0.0000 BFGS: 315 16:48:46 -872.695227 0.0000 BFGS: 316 16:48:46 -872.695219 0.0000 BFGS: 317 16:48:46 -872.695229 0.0000 BFGS: 318 16:48:46 -872.695218 0.0000 BFGS: 319 16:48:46 -872.695227 0.0000 BFGS: 320 16:48:47 -872.695224 0.0000 BFGS: 321 16:48:47 -872.695224 0.0000 BFGS: 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16:52:59 -872.695219 0.0000 BFGS: 1951 16:52:59 -872.695229 0.0000 BFGS: 1952 16:52:59 -872.695222 0.0000 BFGS: 1953 16:52:59 -872.695224 0.0000 BFGS: 1954 16:52:59 -872.695224 0.0000 BFGS: 1955 16:53:00 -872.695227 0.0000 BFGS: 1956 16:53:00 -872.695219 0.0000 BFGS: 1957 16:53:00 -872.695229 0.0000 BFGS: 1958 16:53:00 -872.695218 0.0000 BFGS: 1959 16:53:00 -872.695227 0.0000 BFGS: 1960 16:53:01 -872.695224 0.0000 BFGS: 1961 16:53:01 -872.695224 0.0000 BFGS: 1962 16:53:01 -872.695224 0.0000 BFGS: 1963 16:53:01 -872.695219 0.0000 BFGS: 1964 16:53:01 -872.695234 0.0000 BFGS: 1965 16:53:02 -872.695217 0.0000 BFGS: 1966 16:53:02 -872.695224 0.0000 BFGS: 1967 16:53:02 -872.695224 0.0000 BFGS: 1968 16:53:02 -872.695228 0.0000 BFGS: 1969 16:53:03 -872.695217 0.0000 BFGS: 1970 16:53:03 -872.695231 0.0000 BFGS: 1971 16:53:03 -872.695219 0.0000 BFGS: 1972 16:53:03 -872.695227 0.0000 BFGS: 1973 16:53:03 -872.695224 0.0000 BFGS: 1974 16:53:04 -872.695224 0.0000 BFGS: 1975 16:53:04 -872.695224 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0.0000 BFGS: 9983 17:24:05 -872.695219 0.0000 BFGS: 9984 17:24:05 -872.695229 0.0000 BFGS: 9985 17:24:05 -872.695222 0.0000 BFGS: 9986 17:24:05 -872.695224 0.0000 BFGS: 9987 17:24:06 -872.695224 0.0000 BFGS: 9988 17:24:06 -872.695227 0.0000 BFGS: 9989 17:24:06 -872.695224 0.0000 BFGS: 9990 17:24:06 -872.695219 0.0000 BFGS: 9991 17:24:06 -872.695229 0.0000 BFGS: 9992 17:24:06 -872.695222 0.0000 BFGS: 9993 17:24:07 -872.695224 0.0000 BFGS: 9994 17:24:07 -872.695224 0.0000 BFGS: 9995 17:24:07 -872.695227 0.0000 BFGS: 9996 17:24:07 -872.695219 0.0000 BFGS: 9997 17:24:07 -872.695229 0.0000 BFGS: 9998 17:24:08 -872.695218 0.0000 BFGS: 9999 17:24:08 -872.695227 0.0000 BFGS: 10000 17:24:09 -872.695224 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.0944876657536898e-07 eV/Angstrom Maximum stress component: 2.877353080307175e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-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 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [8.88656408e-01 8.88656408e-01 2.39536858e-31] [1.11343592e-01 1.11343592e-01 2.85874001e-31] [1.11343592e-01 8.88656408e-01 0.00000000e+00] [8.88656408e-01 1.11343592e-01 0.00000000e+00] [6.11343592e-01 6.11343592e-01 5.00000000e-01] [3.88656408e-01 3.88656408e-01 5.00000000e-01] [3.88656408e-01 6.11343592e-01 5.00000000e-01] [6.11343592e-01 3.88656408e-01 5.00000000e-01] [6.22257911e-01 6.22257911e-01 0.00000000e+00] [3.77742089e-01 3.77742089e-01 1.57792596e-32] [3.77742089e-01 6.22257911e-01 0.00000000e+00] [6.22257911e-01 3.77742089e-01 0.00000000e+00] [8.77742089e-01 8.77742089e-01 5.00000000e-01] [1.22257911e-01 1.22257911e-01 5.00000000e-01] [1.22257911e-01 8.77742089e-01 5.00000000e-01] [8.77742089e-01 1.22257911e-01 5.00000000e-01] [2.94178426e-01 0.00000000e+00 7.14441433e-31] [7.05821574e-01 0.00000000e+00 0.00000000e+00] [2.28916451e-32 2.94178426e-01 2.78022857e-31] [1.36605115e-32 7.05821574e-01 0.00000000e+00] [2.05821574e-01 5.00000000e-01 5.00000000e-01] [7.94178426e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.05821574e-01 5.00000000e-01] [5.00000000e-01 7.94178426e-01 5.00000000e-01] [8.95418494e-01 2.05928379e-01 2.23729620e-01] [1.04581506e-01 7.94071621e-01 2.23729620e-01] [7.94071621e-01 8.95418494e-01 2.23729620e-01] [2.05928379e-01 1.04581506e-01 2.23729620e-01] [1.04581506e-01 2.05928379e-01 7.76270380e-01] [8.95418494e-01 7.94071621e-01 7.76270380e-01] [2.05928379e-01 8.95418494e-01 7.76270380e-01] [7.94071621e-01 1.04581506e-01 7.76270380e-01] [6.04581506e-01 2.94071621e-01 2.76270380e-01] [3.95418494e-01 7.05928379e-01 2.76270380e-01] [7.05928379e-01 6.04581506e-01 2.76270380e-01] [2.94071621e-01 3.95418494e-01 2.76270380e-01] [3.95418494e-01 2.94071621e-01 7.23729620e-01] [6.04581506e-01 7.05928379e-01 7.23729620e-01] [2.94071621e-01 6.04581506e-01 7.23729620e-01] [7.05928379e-01 3.95418494e-01 7.23729620e-01]] cellpar = Cell([[10.879164953429392, -1.1977867178811515e-37, -1.3339533401914217e-36], [-8.346059537661327e-36, 10.87916495342939, 4.3456200458407554e-18], [-1.6135200586152534e-36, 1.9303741866277655e-18, 5.004235291352035]]) forces = [[-2.87969099e-21 -2.87969099e-21 -4.13940641e-23] [-2.30375279e-21 -1.15187639e-21 -7.45093154e-23] [ 1.15187639e-21 -2.87969099e-21 1.65576257e-23] [-4.03156738e-21 1.15187639e-21 -8.27881283e-23] [-1.72781459e-21 -2.87969099e-21 -1.65576257e-23] [-1.72781459e-21 2.87969099e-21 -4.96728770e-23] [ 3.45562918e-21 1.72781459e-21 -8.27881283e-24] [-3.45562918e-21 -2.87969099e-21 2.48364385e-23] [ 2.18967609e-08 2.18967609e-08 8.90444139e-27] [-2.18967609e-08 -2.18967609e-08 -8.68337324e-27] [-2.18967609e-08 2.18967609e-08 8.62021091e-27] [ 2.18967609e-08 -2.18967609e-08 -8.68337324e-27] [-2.18967609e-08 -2.18967609e-08 -8.88470317e-27] [ 2.18967609e-08 2.18967609e-08 8.82548848e-27] [ 2.18967609e-08 -2.18967609e-08 -8.62021091e-27] [-2.18967609e-08 2.18967609e-08 8.68337324e-27] [-6.31291377e-08 -6.31291377e-08 -2.50902474e-26] [ 6.31291377e-08 6.31291377e-08 2.53744778e-26] [ 6.31291377e-08 -6.31291377e-08 -2.52165720e-26] [-6.31291377e-08 6.31291377e-08 2.51534097e-26] [ 6.31291377e-08 6.31291377e-08 2.51613050e-26] [-6.31291377e-08 -6.31291377e-08 -2.54218496e-26] [-6.31291377e-08 6.31291377e-08 2.52165720e-26] [ 6.31291377e-08 -6.31291377e-08 -2.51692003e-26] [-2.04834283e-08 -3.43285917e-29 1.57905823e-29] [ 2.04834283e-08 3.43285917e-29 -1.57905823e-29] [-3.43285917e-29 -2.04834283e-08 -8.16619736e-27] [-6.86571833e-29 2.04834283e-08 8.19777852e-27] [ 2.04834283e-08 -2.32373371e-46 -1.77644051e-29] [-2.04834283e-08 2.30089176e-46 1.18429367e-29] [ 3.43285917e-29 2.04834283e-08 8.16224971e-27] [ 3.43285917e-29 -2.04834283e-08 -8.19777852e-27] [-8.26908217e-08 -8.03149961e-08 2.09448767e-07] [ 8.26908217e-08 8.03149961e-08 2.09448767e-07] [ 8.03149961e-08 -8.26908217e-08 2.09448767e-07] [-8.03149961e-08 8.26908217e-08 2.09448767e-07] [ 8.26908217e-08 -8.03149961e-08 -2.09448767e-07] [-8.26908217e-08 8.03149961e-08 -2.09448767e-07] [-8.03149961e-08 -8.26908217e-08 -2.09448767e-07] [ 8.03149961e-08 8.26908217e-08 -2.09448767e-07] [ 8.26908217e-08 8.03149961e-08 -2.09448767e-07] [-8.26908217e-08 -8.03149961e-08 -2.09448767e-07] [-8.03149961e-08 8.26908217e-08 -2.09448767e-07] [ 8.03149961e-08 -8.26908217e-08 -2.09448767e-07] [-8.26908217e-08 8.03149961e-08 2.09448767e-07] [ 8.26908217e-08 -8.03149961e-08 2.09448767e-07] [ 8.03149961e-08 8.26908217e-08 2.09448767e-07] [-8.03149961e-08 -8.26908217e-08 2.09448767e-07]] stress = [-3.40887088e-10 -3.40887088e-10 2.87735308e-09 3.61828952e-25 -3.06209737e-46 -3.31980879e-62] energy per atom = -18.181150495165415 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0