element(s): ['Al', 'Mg'] AFLOW prototype label: A30B23_hR53_148_5f_a2c3f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.771796', '1.7029179', '0.83908265', '0.57721743', '0.26534258', '0.59074834', '0.6492734', '0.33906271', '0.83454273', '0.63999898', '0.56957562', '0.81768135', '0.71718242', '0.74027573', '0.99083998', '0.58455228', '0.12703057', '0.75590653', '0.83076696', '0.58165668', '0.88712245', '0.40531356', '0.44286504', '0.95184048', '0.15192119', '0.3087187', '0.8821025', '0.92997536'] model name: EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0.14748529 0.91103977 0.50178811] [0.03546417 0.76999208 0.60453481] [0.01570262 0.88379845 0.7014798 ] [0.81266295 0.78104935 0.77188933] [0.25953227 0.81532816 0.57123469] [0. 0. 0. ] [0. 0. 0.83908265] [0. 0. 0.57721743] [0.780616 0.73757511 0.62469756] [0.63637895 0.56370176 0.51554224] [0.22304317 0.82482969 0.70693219]] spacegroup = 148 cell = [[12.7718, 0, 0], [-6.3859, 11.060703252054, 0], [0, 0, 21.7493]] ========================================= Step Time Energy fmax BFGS: 0 18:18:20 -407.994241 0.2951 BFGS: 1 18:18:20 -408.073577 0.2775 BFGS: 2 18:18:20 -408.674353 0.1301 BFGS: 3 18:18:20 -408.751346 0.1496 BFGS: 4 18:18:20 -408.773123 0.1417 BFGS: 5 18:18:20 -408.884054 0.1102 BFGS: 6 18:18:21 -408.900848 0.1102 BFGS: 7 18:18:21 -408.911183 0.1099 BFGS: 8 18:18:21 -408.921272 0.1092 BFGS: 9 18:18:21 -408.938035 0.1071 BFGS: 10 18:18:21 -408.949026 0.1051 BFGS: 11 18:18:21 -408.955045 0.1037 BFGS: 12 18:18:21 -408.959455 0.1027 BFGS: 13 18:18:21 -408.966538 0.1010 BFGS: 14 18:18:21 -408.975750 0.0985 BFGS: 15 18:18:21 -408.983365 0.0959 BFGS: 16 18:18:21 -408.987417 0.0943 BFGS: 17 18:18:21 -408.990520 0.0930 BFGS: 18 18:18:21 -408.995500 0.0904 BFGS: 19 18:18:21 -409.003159 0.0854 BFGS: 20 18:18:21 -409.012415 0.0780 BFGS: 21 18:18:21 -409.019761 0.0746 BFGS: 22 18:18:21 -409.025467 0.0702 BFGS: 23 18:18:21 -409.031312 0.0643 BFGS: 24 18:18:21 -409.038504 0.0602 BFGS: 25 18:18:22 -409.043784 0.0572 BFGS: 26 18:18:22 -409.046414 0.0557 BFGS: 27 18:18:22 -409.048232 0.0549 BFGS: 28 18:18:22 -409.051149 0.0533 BFGS: 29 18:18:22 -409.055951 0.0501 BFGS: 30 18:18:22 -409.061471 0.0455 BFGS: 31 18:18:22 -409.064905 0.0421 BFGS: 32 18:18:22 -409.066369 0.0409 BFGS: 33 18:18:22 -409.067538 0.0403 BFGS: 34 18:18:22 -409.069443 0.0392 BFGS: 35 18:18:22 -409.071826 0.0372 BFGS: 36 18:18:22 -409.073639 0.0351 BFGS: 37 18:18:22 -409.074484 0.0337 BFGS: 38 18:18:22 -409.075032 0.0327 BFGS: 39 18:18:22 -409.075906 0.0311 BFGS: 40 18:18:22 -409.077259 0.0284 BFGS: 41 18:18:22 -409.078673 0.0252 BFGS: 42 18:18:22 -409.079552 0.0232 BFGS: 43 18:18:23 -409.080076 0.0234 BFGS: 44 18:18:23 -409.080736 0.0241 BFGS: 45 18:18:23 -409.081915 0.0257 BFGS: 46 18:18:23 -409.083565 0.0281 BFGS: 47 18:18:23 -409.085098 0.0306 BFGS: 48 18:18:23 -409.086119 0.0322 BFGS: 49 18:18:23 -409.087066 0.0333 BFGS: 50 18:18:23 -409.088657 0.0348 BFGS: 51 18:18:23 -409.091327 0.0376 BFGS: 52 18:18:23 -409.094131 0.0409 BFGS: 53 18:18:23 -409.096578 0.0443 BFGS: 54 18:18:23 -409.097694 0.0459 BFGS: 55 18:18:23 -409.098494 0.0466 BFGS: 56 18:18:23 -409.099726 0.0476 BFGS: 57 18:18:23 -409.101314 0.0488 BFGS: 58 18:18:24 -409.102632 0.0499 BFGS: 59 18:18:24 -409.103246 0.0504 BFGS: 60 18:18:24 -409.103561 0.0505 BFGS: 61 18:18:24 -409.103958 0.0506 BFGS: 62 18:18:24 -409.104569 0.0506 BFGS: 63 18:18:24 -409.105204 0.0505 BFGS: 64 18:18:24 -409.105644 0.0504 BFGS: 65 18:18:24 -409.105968 0.0502 BFGS: 66 18:18:24 -409.106401 0.0502 BFGS: 67 18:18:24 -409.107119 0.0497 BFGS: 68 18:18:24 -409.107984 0.0487 BFGS: 69 18:18:24 -409.108751 0.0477 BFGS: 70 18:18:24 -409.109265 0.0471 BFGS: 71 18:18:24 -409.109877 0.0464 BFGS: 72 18:18:24 -409.110971 0.0450 BFGS: 73 18:18:24 -409.112366 0.0432 BFGS: 74 18:18:24 -409.113738 0.0415 BFGS: 75 18:18:24 -409.115025 0.0399 BFGS: 76 18:18:25 -409.116153 0.0385 BFGS: 77 18:18:25 -409.117068 0.0371 BFGS: 78 18:18:25 -409.117924 0.0357 BFGS: 79 18:18:25 -409.118778 0.0344 BFGS: 80 18:18:25 -409.119700 0.0330 BFGS: 81 18:18:25 -409.120719 0.0317 BFGS: 82 18:18:25 -409.121831 0.0303 BFGS: 83 18:18:25 -409.123004 0.0288 BFGS: 84 18:18:25 -409.124201 0.0273 BFGS: 85 18:18:25 -409.125404 0.0257 BFGS: 86 18:18:25 -409.126578 0.0240 BFGS: 87 18:18:25 -409.127697 0.0223 BFGS: 88 18:18:25 -409.128743 0.0225 BFGS: 89 18:18:25 -409.129716 0.0225 BFGS: 90 18:18:25 -409.130627 0.0223 BFGS: 91 18:18:25 -409.131502 0.0229 BFGS: 92 18:18:25 -409.132375 0.0228 BFGS: 93 18:18:25 -409.133276 0.0212 BFGS: 94 18:18:25 -409.134223 0.0188 BFGS: 95 18:18:26 -409.135203 0.0185 BFGS: 96 18:18:26 -409.136084 0.0178 BFGS: 97 18:18:26 -409.136511 0.0155 BFGS: 98 18:18:26 -409.136924 0.0132 BFGS: 99 18:18:26 -409.137193 0.0129 BFGS: 100 18:18:26 -409.137635 0.0121 BFGS: 101 18:18:26 -409.138149 0.0104 BFGS: 102 18:18:26 -409.138533 0.0090 BFGS: 103 18:18:26 -409.138739 0.0069 BFGS: 104 18:18:26 -409.138810 0.0066 BFGS: 105 18:18:26 -409.138921 0.0059 BFGS: 106 18:18:26 -409.139035 0.0049 BFGS: 107 18:18:26 -409.139162 0.0037 BFGS: 108 18:18:26 -409.139225 0.0028 BFGS: 109 18:18:26 -409.139248 0.0021 BFGS: 110 18:18:26 -409.139257 0.0020 BFGS: 111 18:18:26 -409.139266 0.0017 BFGS: 112 18:18:26 -409.139278 0.0014 BFGS: 113 18:18:26 -409.139291 0.0010 BFGS: 114 18:18:27 -409.139302 0.0010 BFGS: 115 18:18:27 -409.139307 0.0008 BFGS: 116 18:18:27 -409.139308 0.0007 BFGS: 117 18:18:27 -409.139309 0.0007 BFGS: 118 18:18:27 -409.139311 0.0006 BFGS: 119 18:18:27 -409.139314 0.0006 BFGS: 120 18:18:27 -409.139317 0.0005 BFGS: 121 18:18:27 -409.139318 0.0004 BFGS: 122 18:18:27 -409.139318 0.0004 BFGS: 123 18:18:27 -409.139318 0.0003 BFGS: 124 18:18:27 -409.139319 0.0003 BFGS: 125 18:18:27 -409.139319 0.0002 BFGS: 126 18:18:27 -409.139319 0.0001 BFGS: 127 18:18:27 -409.139319 0.0001 BFGS: 128 18:18:27 -409.139319 0.0001 BFGS: 129 18:18:27 -409.139319 0.0001 BFGS: 130 18:18:27 -409.139320 0.0001 BFGS: 131 18:18:27 -409.139320 0.0000 BFGS: 132 18:18:27 -409.139320 0.0000 BFGS: 133 18:18:28 -409.139320 0.0000 BFGS: 134 18:18:28 -409.139320 0.0000 BFGS: 135 18:18:28 -409.139320 0.0000 BFGS: 136 18:18:28 -409.139320 0.0000 BFGS: 137 18:18:28 -409.139320 0.0000 BFGS: 138 18:18:28 -409.139320 0.0000 BFGS: 139 18:18:28 -409.139320 0.0000 BFGS: 140 18:18:28 -409.139320 0.0000 BFGS: 141 18:18:28 -409.139320 0.0000 BFGS: 142 18:18:28 -409.139320 0.0000 BFGS: 143 18:18:28 -409.139320 0.0000 BFGS: 144 18:18:28 -409.139320 0.0000 BFGS: 145 18:18:28 -409.139320 0.0000 BFGS: 146 18:18:28 -409.139320 0.0000 BFGS: 147 18:18:28 -409.139320 0.0000 BFGS: 148 18:18:28 -409.139320 0.0000 BFGS: 149 18:18:28 -409.139320 0.0000 BFGS: 150 18:18:28 -409.139320 0.0000 BFGS: 151 18:18:28 -409.139320 0.0000 BFGS: 152 18:18:29 -409.139320 0.0000 BFGS: 153 18:18:29 -409.139320 0.0000 BFGS: 154 18:18:29 -409.139320 0.0000 BFGS: 155 18:18:29 -409.139320 0.0000 BFGS: 156 18:18:29 -409.139320 0.0000 BFGS: 157 18:18:29 -409.139320 0.0000 BFGS: 158 18:18:29 -409.139320 0.0000 BFGS: 159 18:18:29 -409.139320 0.0000 BFGS: 160 18:18:29 -409.139320 0.0000 BFGS: 161 18:18:29 -409.139320 0.0000 BFGS: 162 18:18:29 -409.139320 0.0000 BFGS: 163 18:18:29 -409.139320 0.0000 BFGS: 164 18:18:29 -409.139320 0.0000 BFGS: 165 18:18:29 -409.139320 0.0000 BFGS: 166 18:18:29 -409.139320 0.0000 BFGS: 167 18:18:29 -409.139320 0.0000 BFGS: 168 18:18:29 -409.139320 0.0000 BFGS: 169 18:18:29 -409.139320 0.0000 BFGS: 170 18:18:29 -409.139320 0.0000 BFGS: 171 18:18:30 -409.139320 0.0000 BFGS: 172 18:18:30 -409.139320 0.0000 BFGS: 173 18:18:30 -409.139320 0.0000 BFGS: 174 18:18:30 -409.139320 0.0000 BFGS: 175 18:18:30 -409.139320 0.0000 BFGS: 176 18:18:30 -409.139320 0.0000 BFGS: 177 18:18:30 -409.139320 0.0000 BFGS: 178 18:18:30 -409.139320 0.0000 BFGS: 179 18:18:30 -409.139320 0.0000 BFGS: 180 18:18:30 -409.139320 0.0000 BFGS: 181 18:18:30 -409.139320 0.0000 BFGS: 182 18:18:30 -409.139320 0.0000 BFGS: 183 18:18:30 -409.139320 0.0000 BFGS: 184 18:18:30 -409.139320 0.0000 BFGS: 185 18:18:30 -409.139320 0.0000 BFGS: 186 18:18:30 -409.139320 0.0000 BFGS: 187 18:18:30 -409.139320 0.0000 BFGS: 188 18:18:30 -409.139320 0.0000 BFGS: 189 18:18:30 -409.139320 0.0000 BFGS: 190 18:18:31 -409.139320 0.0000 BFGS: 191 18:18:31 -409.139320 0.0000 BFGS: 192 18:18:31 -409.139320 0.0000 BFGS: 193 18:18:31 -409.139320 0.0000 BFGS: 194 18:18:31 -409.139320 0.0000 BFGS: 195 18:18:31 -409.139320 0.0000 BFGS: 196 18:18:31 -409.139320 0.0000 BFGS: 197 18:18:31 -409.139320 0.0000 BFGS: 198 18:18:31 -409.139320 0.0000 BFGS: 199 18:18:31 -409.139320 0.0000 BFGS: 200 18:18:31 -409.139320 0.0000 BFGS: 201 18:18:31 -409.139320 0.0000 BFGS: 202 18:18:31 -409.139320 0.0000 BFGS: 203 18:18:31 -409.139320 0.0000 BFGS: 204 18:18:31 -409.139320 0.0000 BFGS: 205 18:18:31 -409.139320 0.0000 BFGS: 206 18:18:31 -409.139320 0.0000 BFGS: 207 18:18:31 -409.139320 0.0000 BFGS: 208 18:18:32 -409.139320 0.0000 BFGS: 209 18:18:32 -409.139320 0.0000 BFGS: 210 18:18:32 -409.139320 0.0000 BFGS: 211 18:18:32 -409.139320 0.0000 BFGS: 212 18:18:32 -409.139320 0.0000 BFGS: 213 18:18:32 -409.139320 0.0000 BFGS: 214 18:18:32 -409.139320 0.0000 BFGS: 215 18:18:32 -409.139320 0.0000 BFGS: 216 18:18:32 -409.139320 0.0000 BFGS: 217 18:18:32 -409.139320 0.0000 BFGS: 218 18:18:32 -409.139320 0.0000 BFGS: 219 18:18:32 -409.139320 0.0000 BFGS: 220 18:18:32 -409.139320 0.0000 BFGS: 221 18:18:32 -409.139320 0.0000 BFGS: 222 18:18:32 -409.139320 0.0000 BFGS: 223 18:18:32 -409.139320 0.0000 BFGS: 224 18:18:32 -409.139320 0.0000 BFGS: 225 18:18:32 -409.139320 0.0000 BFGS: 226 18:18:32 -409.139320 0.0000 BFGS: 227 18:18:33 -409.139320 0.0000 BFGS: 228 18:18:33 -409.139320 0.0000 BFGS: 229 18:18:33 -409.139320 0.0000 BFGS: 230 18:18:33 -409.139320 0.0000 BFGS: 231 18:18:33 -409.139320 0.0000 BFGS: 232 18:18:33 -409.139320 0.0000 BFGS: 233 18:18:33 -409.139320 0.0000 BFGS: 234 18:18:33 -409.139320 0.0000 BFGS: 235 18:18:33 -409.139320 0.0000 BFGS: 236 18:18:33 -409.139320 0.0000 BFGS: 237 18:18:33 -409.139320 0.0000 BFGS: 238 18:18:33 -409.139320 0.0000 BFGS: 239 18:18:33 -409.139320 0.0000 BFGS: 240 18:18:33 -409.139320 0.0000 BFGS: 241 18:18:33 -409.139320 0.0000 BFGS: 242 18:18:33 -409.139320 0.0000 BFGS: 243 18:18:33 -409.139320 0.0000 BFGS: 244 18:18:34 -409.139320 0.0000 BFGS: 245 18:18:34 -409.139320 0.0000 BFGS: 246 18:18:34 -409.139320 0.0000 BFGS: 247 18:18:34 -409.139320 0.0000 BFGS: 248 18:18:34 -409.139320 0.0000 BFGS: 249 18:18:34 -409.139320 0.0000 BFGS: 250 18:18:34 -409.139320 0.0000 BFGS: 251 18:18:34 -409.139320 0.0000 BFGS: 252 18:18:34 -409.139320 0.0000 BFGS: 253 18:18:34 -409.139320 0.0000 BFGS: 254 18:18:34 -409.139320 0.0000 BFGS: 255 18:18:34 -409.139320 0.0000 BFGS: 256 18:18:34 -409.139320 0.0000 BFGS: 257 18:18:34 -409.139320 0.0000 BFGS: 258 18:18:34 -409.139320 0.0000 BFGS: 259 18:18:34 -409.139320 0.0000 BFGS: 260 18:18:34 -409.139320 0.0000 BFGS: 261 18:18:34 -409.139320 0.0000 BFGS: 262 18:18:35 -409.139320 0.0000 BFGS: 263 18:18:35 -409.139320 0.0000 BFGS: 264 18:18:35 -409.139320 0.0000 BFGS: 265 18:18:35 -409.139320 0.0000 BFGS: 266 18:18:35 -409.139320 0.0000 BFGS: 267 18:18:35 -409.139320 0.0000 BFGS: 268 18:18:35 -409.139320 0.0000 BFGS: 269 18:18:35 -409.139320 0.0000 BFGS: 270 18:18:35 -409.139320 0.0000 BFGS: 271 18:18:35 -409.139320 0.0000 BFGS: 272 18:18:35 -409.139320 0.0000 BFGS: 273 18:18:35 -409.139320 0.0000 BFGS: 274 18:18:35 -409.139320 0.0000 BFGS: 275 18:18:35 -409.139320 0.0000 BFGS: 276 18:18:35 -409.139320 0.0000 BFGS: 277 18:18:35 -409.139320 0.0000 BFGS: 278 18:18:35 -409.139320 0.0000 BFGS: 279 18:18:35 -409.139320 0.0000 BFGS: 280 18:18:35 -409.139320 0.0000 BFGS: 281 18:18:36 -409.139320 0.0000 BFGS: 282 18:18:36 -409.139320 0.0000 BFGS: 283 18:18:36 -409.139320 0.0000 BFGS: 284 18:18:36 -409.139320 0.0000 BFGS: 285 18:18:36 -409.139320 0.0000 BFGS: 286 18:18:36 -409.139320 0.0000 BFGS: 287 18:18:36 -409.139320 0.0000 BFGS: 288 18:18:36 -409.139320 0.0000 BFGS: 289 18:18:36 -409.139320 0.0000 BFGS: 290 18:18:36 -409.139320 0.0000 BFGS: 291 18:18:36 -409.139320 0.0000 BFGS: 292 18:18:36 -409.139320 0.0000 BFGS: 293 18:18:36 -409.139320 0.0000 BFGS: 294 18:18:36 -409.139320 0.0000 BFGS: 295 18:18:36 -409.139320 0.0000 BFGS: 296 18:18:36 -409.139320 0.0000 BFGS: 297 18:18:36 -409.139320 0.0000 BFGS: 298 18:18:36 -409.139320 0.0000 BFGS: 299 18:18:37 -409.139320 0.0000 BFGS: 300 18:18:37 -409.139320 0.0000 BFGS: 301 18:18:37 -409.139320 0.0000 BFGS: 302 18:18:37 -409.139320 0.0000 BFGS: 303 18:18:37 -409.139320 0.0000 BFGS: 304 18:18:37 -409.139320 0.0000 BFGS: 305 18:18:37 -409.139320 0.0000 BFGS: 306 18:18:37 -409.139320 0.0000 BFGS: 307 18:18:37 -409.139320 0.0000 Minimization converged after 307 steps. Maximum force component: 9.365315843526136e-09 eV/Angstrom Maximum stress component: 4.307421998240699e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[1.52802781e-01 9.16002022e-01 5.02565678e-01] [8.39979777e-02 2.36800759e-01 5.02565678e-01] [7.63199241e-01 8.47197219e-01 5.02565678e-01] [8.19469448e-01 2.49335356e-01 8.35899012e-01] [7.50664644e-01 5.70134092e-01 8.35899012e-01] [4.29865908e-01 1.80530552e-01 8.35899012e-01] [4.86136114e-01 5.82668689e-01 1.69232345e-01] [4.17331311e-01 9.03467425e-01 1.69232345e-01] [9.65325745e-02 5.13863886e-01 1.69232345e-01] [8.47197219e-01 8.39979777e-02 4.97434322e-01] [9.16002022e-01 7.63199241e-01 4.97434322e-01] [2.36800759e-01 1.52802781e-01 4.97434322e-01] [5.13863886e-01 4.17331311e-01 8.30767655e-01] [5.82668689e-01 9.65325745e-02 8.30767655e-01] [9.03467425e-01 4.86136114e-01 8.30767655e-01] [1.80530552e-01 7.50664644e-01 1.64100988e-01] [2.49335356e-01 4.29865908e-01 1.64100988e-01] [5.70134092e-01 8.19469448e-01 1.64100988e-01] [3.79522523e-02 7.70358406e-01 6.04987737e-01] [2.29641594e-01 2.67593846e-01 6.04987737e-01] [7.32406154e-01 9.62047748e-01 6.04987737e-01] [7.04618919e-01 1.03691740e-01 9.38321071e-01] [8.96308260e-01 6.00927179e-01 9.38321071e-01] [3.99072821e-01 2.95381081e-01 9.38321071e-01] [3.71285586e-01 4.37025073e-01 2.71654404e-01] [5.62974927e-01 9.34260513e-01 2.71654404e-01] [6.57394874e-02 6.28714414e-01 2.71654404e-01] [9.62047748e-01 2.29641594e-01 3.95012263e-01] [7.70358406e-01 7.32406154e-01 3.95012263e-01] [2.67593846e-01 3.79522523e-02 3.95012263e-01] [6.28714414e-01 5.62974927e-01 7.28345596e-01] [4.37025073e-01 6.57394874e-02 7.28345596e-01] [9.34260513e-01 3.71285586e-01 7.28345596e-01] [2.95381081e-01 8.96308260e-01 6.16789295e-02] [1.03691740e-01 3.99072821e-01 6.16789295e-02] [6.00927179e-01 7.04618919e-01 6.16789295e-02] [1.45502340e-02 8.83413518e-01 7.02575903e-01] [1.16586482e-01 1.31136716e-01 7.02575903e-01] [8.68863284e-01 9.85449766e-01 7.02575903e-01] [6.81216901e-01 2.16746851e-01 3.59092360e-02] [7.83253149e-01 4.64470050e-01 3.59092360e-02] [5.35529950e-01 3.18783099e-01 3.59092360e-02] [3.47883567e-01 5.50080184e-01 3.69242569e-01] [4.49919816e-01 7.97803383e-01 3.69242569e-01] [2.02196617e-01 6.52116433e-01 3.69242569e-01] [9.85449766e-01 1.16586482e-01 2.97424097e-01] [8.83413518e-01 8.68863284e-01 2.97424097e-01] [1.31136716e-01 1.45502340e-02 2.97424097e-01] [6.52116433e-01 4.49919816e-01 6.30757431e-01] [5.50080184e-01 2.02196617e-01 6.30757431e-01] [7.97803383e-01 3.47883567e-01 6.30757431e-01] [3.18783099e-01 7.83253149e-01 9.64090764e-01] [2.16746851e-01 5.35529950e-01 9.64090764e-01] [4.64470050e-01 6.81216901e-01 9.64090764e-01] [8.09502697e-01 7.82536766e-01 7.73708500e-01] [2.17463234e-01 2.69659303e-02 7.73708500e-01] [9.73034070e-01 1.90497303e-01 7.73708500e-01] [4.76169363e-01 1.15870100e-01 1.07041833e-01] [8.84129900e-01 3.60299264e-01 1.07041833e-01] [6.39700736e-01 5.23830637e-01 1.07041833e-01] [1.42836030e-01 4.49203433e-01 4.40375166e-01] [5.50796567e-01 6.93632597e-01 4.40375166e-01] [3.06367403e-01 8.57163970e-01 4.40375166e-01] [1.90497303e-01 2.17463234e-01 2.26291500e-01] [7.82536766e-01 9.73034070e-01 2.26291500e-01] [2.69659303e-02 8.09502697e-01 2.26291500e-01] [8.57163970e-01 5.50796567e-01 5.59624834e-01] [4.49203433e-01 3.06367403e-01 5.59624834e-01] [6.93632597e-01 1.42836030e-01 5.59624834e-01] [5.23830637e-01 8.84129900e-01 8.92958167e-01] [1.15870100e-01 6.39700736e-01 8.92958167e-01] [3.60299264e-01 4.76169363e-01 8.92958167e-01] [2.61743291e-01 8.14209504e-01 5.70997921e-01] [1.85790496e-01 4.47533786e-01 5.70997921e-01] [5.52466214e-01 7.38256709e-01 5.70997921e-01] [9.28409957e-01 1.47542838e-01 9.04331254e-01] [8.52457162e-01 7.80867119e-01 9.04331254e-01] [2.19132881e-01 7.15900428e-02 9.04331254e-01] [5.95076624e-01 4.80876171e-01 2.37664588e-01] [5.19123829e-01 1.14200453e-01 2.37664588e-01] [8.85799547e-01 4.04923376e-01 2.37664588e-01] [7.38256709e-01 1.85790496e-01 4.29002079e-01] [8.14209504e-01 5.52466214e-01 4.29002079e-01] [4.47533786e-01 2.61743291e-01 4.29002079e-01] [4.04923376e-01 5.19123829e-01 7.62335412e-01] [4.80876171e-01 8.85799547e-01 7.62335412e-01] [1.14200453e-01 5.95076624e-01 7.62335412e-01] [7.15900428e-02 8.52457162e-01 9.56687456e-02] [1.47542838e-01 2.19132881e-01 9.56687456e-02] [7.80867119e-01 9.28409957e-01 9.56687456e-02] [1.20450535e-16 2.40901071e-16 1.22511311e-16] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [6.85597851e-17 2.53822792e-16 8.38867778e-01] [6.66666667e-01 3.33333333e-01 1.72201111e-01] [3.33333333e-01 6.66666667e-01 5.05534444e-01] [7.34071662e-17 3.08279707e-16 1.61132222e-01] [6.66666667e-01 3.33333333e-01 4.94465556e-01] [3.33333333e-01 6.66666667e-01 8.27798889e-01] [9.72843906e-17 2.74850662e-16 5.78789803e-01] [6.66666667e-01 3.33333333e-01 9.12123137e-01] [3.33333333e-01 6.66666667e-01 2.45456470e-01] [4.46825607e-17 2.87251837e-16 4.21210197e-01] [6.66666667e-01 3.33333333e-01 7.54543530e-01] [3.33333333e-01 6.66666667e-01 8.78768632e-02] [7.81688650e-01 7.32170932e-01 6.21507857e-01] [2.67829068e-01 4.95177186e-02 6.21507857e-01] [9.50482281e-01 2.18311350e-01 6.21507857e-01] [4.48355317e-01 6.55042652e-02 9.54841191e-01] [9.34495735e-01 3.82851052e-01 9.54841191e-01] [6.17148948e-01 5.51644683e-01 9.54841191e-01] [1.15021984e-01 3.98837598e-01 2.88174524e-01] [6.01162402e-01 7.16184385e-01 2.88174524e-01] [2.83815615e-01 8.84978016e-01 2.88174524e-01] [2.18311350e-01 2.67829068e-01 3.78492143e-01] [7.32170932e-01 9.50482281e-01 3.78492143e-01] [4.95177186e-02 7.81688650e-01 3.78492143e-01] [8.84978016e-01 6.01162402e-01 7.11825476e-01] [3.98837598e-01 2.83815615e-01 7.11825476e-01] [7.16184385e-01 1.15021984e-01 7.11825476e-01] [5.51644683e-01 9.34495735e-01 4.51588093e-02] [6.55042652e-02 6.17148948e-01 4.51588093e-02] [3.82851052e-01 4.48355317e-01 4.51588093e-02] [6.30020641e-01 5.59646503e-01 5.18310364e-01] [4.40353497e-01 7.03741381e-02 5.18310364e-01] [9.29625862e-01 3.69979359e-01 5.18310364e-01] [2.96687307e-01 8.92979836e-01 8.51643698e-01] [1.07020164e-01 4.03707471e-01 8.51643698e-01] [5.96292529e-01 7.03312693e-01 8.51643698e-01] [9.63353974e-01 2.26313169e-01 1.84977031e-01] [7.73686831e-01 7.37040805e-01 1.84977031e-01] [2.62959195e-01 3.66460259e-02 1.84977031e-01] [3.69979359e-01 4.40353497e-01 4.81689636e-01] [5.59646503e-01 9.29625862e-01 4.81689636e-01] [7.03741381e-02 6.30020641e-01 4.81689636e-01] [3.66460259e-02 7.73686831e-01 8.15022969e-01] [2.26313169e-01 2.62959195e-01 8.15022969e-01] [7.37040805e-01 9.63353974e-01 8.15022969e-01] [7.03312693e-01 1.07020164e-01 1.48356302e-01] [8.92979836e-01 5.96292529e-01 1.48356302e-01] [4.03707471e-01 2.96687307e-01 1.48356302e-01] [2.31924777e-01 8.26876825e-01 7.08370486e-01] [1.73123175e-01 4.05047953e-01 7.08370486e-01] [5.94952047e-01 7.68075223e-01 7.08370486e-01] [8.98591444e-01 1.60210158e-01 4.17038196e-02] [8.39789842e-01 7.38381286e-01 4.17038196e-02] [2.61618714e-01 1.01408556e-01 4.17038196e-02] [5.65258111e-01 4.93543491e-01 3.75037153e-01] [5.06456509e-01 7.17146195e-02 3.75037153e-01] [9.28285381e-01 4.34741889e-01 3.75037153e-01] [7.68075223e-01 1.73123175e-01 2.91629514e-01] [8.26876825e-01 5.94952047e-01 2.91629514e-01] [4.05047953e-01 2.31924777e-01 2.91629514e-01] [4.34741889e-01 5.06456509e-01 6.24962847e-01] [4.93543491e-01 9.28285381e-01 6.24962847e-01] [7.17146195e-02 5.65258111e-01 6.24962847e-01] [1.01408556e-01 8.39789842e-01 9.58296180e-01] [1.60210158e-01 2.61618714e-01 9.58296180e-01] [7.38381286e-01 8.98591444e-01 9.58296180e-01]] cellpar = Cell([[12.929206196903761, 1.028853921819009e-12, 2.6986329112356503e-17], [-6.46460309845277, 11.197021017285442, 6.449069266932357e-17], [9.44506864555984e-16, 1.0509627427753372e-15, 21.526773366089152]]) forces = [[ 9.91062755e-10 -1.42728877e-10 -4.86063317e-09] [-3.71924544e-10 9.29649961e-10 -4.86063317e-09] [-6.19138211e-10 -7.86921084e-10 -4.86063317e-09] [ 9.91062755e-10 -1.42728877e-10 -4.86063317e-09] [-3.71924544e-10 9.29649961e-10 -4.86063317e-09] [-6.19138211e-10 -7.86921084e-10 -4.86063317e-09] [ 9.91062755e-10 -1.42728877e-10 -4.86063317e-09] [-3.71924544e-10 9.29649961e-10 -4.86063317e-09] [-6.19138211e-10 -7.86921084e-10 -4.86063317e-09] [-9.91062755e-10 1.42728877e-10 4.86063317e-09] [ 3.71924544e-10 -9.29649961e-10 4.86063317e-09] [ 6.19138211e-10 7.86921084e-10 4.86063317e-09] [-9.91062755e-10 1.42728877e-10 4.86063317e-09] [ 3.71924544e-10 -9.29649961e-10 4.86063317e-09] [ 6.19138211e-10 7.86921084e-10 4.86063317e-09] [-9.91062755e-10 1.42728877e-10 4.86063317e-09] [ 3.71924544e-10 -9.29649961e-10 4.86063317e-09] [ 6.19138211e-10 7.86921084e-10 4.86063317e-09] [ 4.69994399e-09 -9.58771555e-11 -8.85056210e-11] [-2.26693994e-09 4.11820947e-09 -8.85056210e-11] [-2.43300405e-09 -4.02233231e-09 -8.85056210e-11] [ 4.69994399e-09 -9.58771555e-11 -8.85056210e-11] [-2.26693994e-09 4.11820947e-09 -8.85056210e-11] [-2.43300405e-09 -4.02233231e-09 -8.85056210e-11] [ 4.69994399e-09 -9.58771555e-11 -8.85056210e-11] [-2.26693994e-09 4.11820947e-09 -8.85056210e-11] [-2.43300405e-09 -4.02233231e-09 -8.85056210e-11] [-4.69994399e-09 9.58771555e-11 8.85056210e-11] [ 2.26693994e-09 -4.11820947e-09 8.85056210e-11] [ 2.43300405e-09 4.02233231e-09 8.85056210e-11] [-4.69994399e-09 9.58771555e-11 8.85056210e-11] [ 2.26693994e-09 -4.11820947e-09 8.85056210e-11] [ 2.43300405e-09 4.02233231e-09 8.85056210e-11] [-4.69994399e-09 9.58771555e-11 8.85056210e-11] [ 2.26693994e-09 -4.11820947e-09 8.85056210e-11] [ 2.43300405e-09 4.02233231e-09 8.85056210e-11] [-7.12495150e-09 -6.14245845e-09 -2.65226488e-09] [ 8.88200081e-09 -3.09915977e-09 -2.65226488e-09] [-1.75704931e-09 9.24161823e-09 -2.65226488e-09] [-7.12495150e-09 -6.14245845e-09 -2.65226488e-09] [ 8.88200081e-09 -3.09915977e-09 -2.65226488e-09] [-1.75704931e-09 9.24161823e-09 -2.65226488e-09] [-7.12495150e-09 -6.14245845e-09 -2.65226488e-09] [ 8.88200081e-09 -3.09915977e-09 -2.65226488e-09] [-1.75704931e-09 9.24161823e-09 -2.65226488e-09] [ 7.12495150e-09 6.14245845e-09 2.65226488e-09] [-8.88200081e-09 3.09915977e-09 2.65226488e-09] [ 1.75704931e-09 -9.24161823e-09 2.65226488e-09] [ 7.12495150e-09 6.14245845e-09 2.65226488e-09] [-8.88200081e-09 3.09915977e-09 2.65226488e-09] [ 1.75704931e-09 -9.24161823e-09 2.65226488e-09] [ 7.12495150e-09 6.14245845e-09 2.65226488e-09] [-8.88200081e-09 3.09915977e-09 2.65226488e-09] [ 1.75704931e-09 -9.24161823e-09 2.65226488e-09] [-8.55396059e-09 3.91473735e-09 -1.71114154e-09] [ 8.86718300e-10 -9.36531584e-09 -1.71114154e-09] [ 7.66724228e-09 5.45057850e-09 -1.71114154e-09] [-8.55396059e-09 3.91473735e-09 -1.71114154e-09] [ 8.86718300e-10 -9.36531584e-09 -1.71114154e-09] [ 7.66724228e-09 5.45057850e-09 -1.71114154e-09] [-8.55396059e-09 3.91473735e-09 -1.71114154e-09] [ 8.86718300e-10 -9.36531584e-09 -1.71114154e-09] [ 7.66724228e-09 5.45057850e-09 -1.71114154e-09] [ 8.55396059e-09 -3.91473735e-09 1.71114154e-09] [-8.86718300e-10 9.36531584e-09 1.71114154e-09] [-7.66724228e-09 -5.45057850e-09 1.71114154e-09] [ 8.55396059e-09 -3.91473735e-09 1.71114154e-09] [-8.86718300e-10 9.36531584e-09 1.71114154e-09] [-7.66724228e-09 -5.45057850e-09 1.71114154e-09] [ 8.55396059e-09 -3.91473735e-09 1.71114154e-09] [-8.86718300e-10 9.36531584e-09 1.71114154e-09] [-7.66724228e-09 -5.45057850e-09 1.71114154e-09] [-3.63313559e-10 3.51303651e-09 -3.32338451e-09] [-2.86072208e-09 -2.07115703e-09 -3.32338451e-09] [ 3.22403564e-09 -1.44187948e-09 -3.32338451e-09] [-3.63313559e-10 3.51303651e-09 -3.32338451e-09] [-2.86072208e-09 -2.07115703e-09 -3.32338451e-09] [ 3.22403564e-09 -1.44187948e-09 -3.32338451e-09] [-3.63313559e-10 3.51303651e-09 -3.32338451e-09] [-2.86072208e-09 -2.07115703e-09 -3.32338451e-09] [ 3.22403564e-09 -1.44187948e-09 -3.32338451e-09] [ 3.63313559e-10 -3.51303651e-09 3.32338451e-09] [ 2.86072208e-09 2.07115703e-09 3.32338451e-09] [-3.22403564e-09 1.44187948e-09 3.32338451e-09] [ 3.63313559e-10 -3.51303651e-09 3.32338451e-09] [ 2.86072208e-09 2.07115703e-09 3.32338451e-09] [-3.22403564e-09 1.44187948e-09 3.32338451e-09] [ 3.63313559e-10 -3.51303651e-09 3.32338451e-09] [ 2.86072208e-09 2.07115703e-09 3.32338451e-09] [-3.22403564e-09 1.44187948e-09 3.32338451e-09] [ 5.17419820e-48 5.75738487e-48 1.17927986e-31] [-5.17419820e-48 -5.75738487e-48 -1.17927986e-31] [ 5.17419820e-48 5.75738487e-48 1.17927986e-31] [ 2.88049228e-25 3.20514203e-25 6.56507807e-09] [ 2.88049440e-25 3.20515062e-25 6.56507807e-09] [ 2.88049370e-25 3.20514939e-25 6.56507807e-09] [-2.88049015e-25 -3.20514816e-25 -6.56507807e-09] [-2.88049370e-25 -3.20513957e-25 -6.56507807e-09] [-2.88049511e-25 -3.20514203e-25 -6.56507807e-09] [-1.13738322e-25 -1.26557672e-25 -2.59226918e-09] [-1.13738322e-25 -1.26557672e-25 -2.59226918e-09] [-1.13738287e-25 -1.26557734e-25 -2.59226918e-09] [ 1.13737472e-25 1.26557918e-25 2.59226918e-09] [ 1.13737543e-25 1.26557795e-25 2.59226918e-09] [ 1.13738004e-25 1.26557734e-25 2.59226918e-09] [ 1.47156515e-09 9.25700410e-09 2.67182983e-09] [-8.75258329e-09 -3.35408925e-09 2.67182983e-09] [ 7.28101814e-09 -5.90291485e-09 2.67182983e-09] [ 1.47156515e-09 9.25700410e-09 2.67182983e-09] [-8.75258329e-09 -3.35408925e-09 2.67182983e-09] [ 7.28101814e-09 -5.90291485e-09 2.67182983e-09] [ 1.47156515e-09 9.25700410e-09 2.67182983e-09] [-8.75258329e-09 -3.35408925e-09 2.67182983e-09] [ 7.28101814e-09 -5.90291485e-09 2.67182983e-09] [-1.47156515e-09 -9.25700410e-09 -2.67182983e-09] [ 8.75258329e-09 3.35408925e-09 -2.67182983e-09] [-7.28101814e-09 5.90291485e-09 -2.67182983e-09] [-1.47156515e-09 -9.25700410e-09 -2.67182983e-09] [ 8.75258329e-09 3.35408925e-09 -2.67182983e-09] [-7.28101814e-09 5.90291485e-09 -2.67182983e-09] [-1.47156515e-09 -9.25700410e-09 -2.67182983e-09] [ 8.75258329e-09 3.35408925e-09 -2.67182983e-09] [-7.28101814e-09 5.90291485e-09 -2.67182983e-09] [ 2.03745084e-09 3.96818648e-09 5.20266373e-09] [-4.45527571e-09 -2.19609051e-10 5.20266373e-09] [ 2.41782487e-09 -3.74857742e-09 5.20266373e-09] [ 2.03745084e-09 3.96818648e-09 5.20266373e-09] [-4.45527571e-09 -2.19609051e-10 5.20266373e-09] [ 2.41782487e-09 -3.74857742e-09 5.20266373e-09] [ 2.03745084e-09 3.96818648e-09 5.20266373e-09] [-4.45527571e-09 -2.19609051e-10 5.20266373e-09] [ 2.41782487e-09 -3.74857742e-09 5.20266373e-09] [-2.03745084e-09 -3.96818648e-09 -5.20266373e-09] [ 4.45527571e-09 2.19609051e-10 -5.20266373e-09] [-2.41782487e-09 3.74857742e-09 -5.20266373e-09] [-2.03745084e-09 -3.96818648e-09 -5.20266373e-09] [ 4.45527571e-09 2.19609051e-10 -5.20266373e-09] [-2.41782487e-09 3.74857742e-09 -5.20266373e-09] [-2.03745084e-09 -3.96818648e-09 -5.20266373e-09] [ 4.45527571e-09 2.19609051e-10 -5.20266373e-09] [-2.41782487e-09 3.74857742e-09 -5.20266373e-09] [ 4.52507287e-09 -3.42919379e-09 -1.55605711e-09] [ 7.07232496e-10 5.63342496e-09 -1.55605711e-09] [-5.23230537e-09 -2.20423117e-09 -1.55605711e-09] [ 4.52507287e-09 -3.42919379e-09 -1.55605711e-09] [ 7.07232496e-10 5.63342496e-09 -1.55605711e-09] [-5.23230537e-09 -2.20423117e-09 -1.55605711e-09] [ 4.52507287e-09 -3.42919379e-09 -1.55605711e-09] [ 7.07232496e-10 5.63342496e-09 -1.55605711e-09] [-5.23230537e-09 -2.20423117e-09 -1.55605711e-09] [-4.52507287e-09 3.42919379e-09 1.55605711e-09] [-7.07232496e-10 -5.63342496e-09 1.55605711e-09] [ 5.23230537e-09 2.20423117e-09 1.55605711e-09] [-4.52507287e-09 3.42919379e-09 1.55605711e-09] [-7.07232496e-10 -5.63342496e-09 1.55605711e-09] [ 5.23230537e-09 2.20423117e-09 1.55605711e-09] [-4.52507287e-09 3.42919379e-09 1.55605711e-09] [-7.07232496e-10 -5.63342496e-09 1.55605711e-09] [ 5.23230537e-09 2.20423117e-09 1.55605711e-09]] stress = [ 2.14412433e-11 2.14412433e-11 -4.30742200e-11 2.98677451e-26 9.75433742e-27 -6.14341712e-27] energy per atom = -2.5732032677719134 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0