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 15:22:39 -407.994241 0.295061 BFGS: 1 15:22:39 -408.073577 0.277453 BFGS: 2 15:22:39 -408.674353 0.130137 BFGS: 3 15:22:39 -408.751346 0.149606 BFGS: 4 15:22:39 -408.773123 0.141747 BFGS: 5 15:22:39 -408.884054 0.110201 BFGS: 6 15:22:40 -408.900848 0.110211 BFGS: 7 15:22:40 -408.911183 0.109926 BFGS: 8 15:22:40 -408.921272 0.109162 BFGS: 9 15:22:40 -408.938035 0.107084 BFGS: 10 15:22:40 -408.949026 0.105117 BFGS: 11 15:22:40 -408.955045 0.103744 BFGS: 12 15:22:40 -408.959455 0.102735 BFGS: 13 15:22:40 -408.966538 0.101043 BFGS: 14 15:22:40 -408.975750 0.098462 BFGS: 15 15:22:40 -408.983365 0.095946 BFGS: 16 15:22:41 -408.987417 0.094330 BFGS: 17 15:22:41 -408.990520 0.093022 BFGS: 18 15:22:41 -408.995500 0.090370 BFGS: 19 15:22:41 -409.003159 0.085440 BFGS: 20 15:22:41 -409.012415 0.078018 BFGS: 21 15:22:41 -409.019761 0.074615 BFGS: 22 15:22:41 -409.025467 0.070173 BFGS: 23 15:22:41 -409.031312 0.064252 BFGS: 24 15:22:41 -409.038504 0.060248 BFGS: 25 15:22:41 -409.043784 0.057153 BFGS: 26 15:22:42 -409.046414 0.055698 BFGS: 27 15:22:42 -409.048232 0.054852 BFGS: 28 15:22:42 -409.051149 0.053299 BFGS: 29 15:22:42 -409.055951 0.050126 BFGS: 30 15:22:42 -409.061471 0.045532 BFGS: 31 15:22:43 -409.064905 0.042106 BFGS: 32 15:22:43 -409.066369 0.040875 BFGS: 33 15:22:43 -409.067538 0.040268 BFGS: 34 15:22:43 -409.069443 0.039173 BFGS: 35 15:22:43 -409.071826 0.037232 BFGS: 36 15:22:43 -409.073639 0.035061 BFGS: 37 15:22:43 -409.074484 0.033654 BFGS: 38 15:22:43 -409.075032 0.032691 BFGS: 39 15:22:43 -409.075906 0.031097 BFGS: 40 15:22:43 -409.077259 0.028375 BFGS: 41 15:22:44 -409.078673 0.025163 BFGS: 42 15:22:44 -409.079552 0.023151 BFGS: 43 15:22:44 -409.080076 0.023350 BFGS: 44 15:22:44 -409.080736 0.024150 BFGS: 45 15:22:44 -409.081915 0.025655 BFGS: 46 15:22:44 -409.083565 0.028080 BFGS: 47 15:22:45 -409.085098 0.030638 BFGS: 48 15:22:45 -409.086119 0.032228 BFGS: 49 15:22:45 -409.087066 0.033274 BFGS: 50 15:22:45 -409.088657 0.034799 BFGS: 51 15:22:45 -409.091327 0.037587 BFGS: 52 15:22:45 -409.094131 0.040915 BFGS: 53 15:22:45 -409.096578 0.044277 BFGS: 54 15:22:45 -409.097694 0.045870 BFGS: 55 15:22:45 -409.098494 0.046631 BFGS: 56 15:22:45 -409.099726 0.047569 BFGS: 57 15:22:46 -409.101314 0.048765 BFGS: 58 15:22:46 -409.102632 0.049873 BFGS: 59 15:22:46 -409.103246 0.050374 BFGS: 60 15:22:46 -409.103561 0.050499 BFGS: 61 15:22:46 -409.103958 0.050562 BFGS: 62 15:22:46 -409.104569 0.050596 BFGS: 63 15:22:46 -409.105204 0.050514 BFGS: 64 15:22:47 -409.105644 0.050373 BFGS: 65 15:22:47 -409.105968 0.050224 BFGS: 66 15:22:47 -409.106401 0.050161 BFGS: 67 15:22:47 -409.107119 0.049658 BFGS: 68 15:22:47 -409.107984 0.048714 BFGS: 69 15:22:47 -409.108751 0.047710 BFGS: 70 15:22:47 -409.109265 0.047087 BFGS: 71 15:22:47 -409.109877 0.046372 BFGS: 72 15:22:47 -409.110971 0.045013 BFGS: 73 15:22:47 -409.112366 0.043245 BFGS: 74 15:22:48 -409.113738 0.041540 BFGS: 75 15:22:48 -409.115025 0.039906 BFGS: 76 15:22:48 -409.116153 0.038501 BFGS: 77 15:22:48 -409.117068 0.037126 BFGS: 78 15:22:48 -409.117924 0.035689 BFGS: 79 15:22:48 -409.118778 0.034354 BFGS: 80 15:22:48 -409.119700 0.033033 BFGS: 81 15:22:48 -409.120719 0.031666 BFGS: 82 15:22:48 -409.121831 0.030252 BFGS: 83 15:22:48 -409.123004 0.028794 BFGS: 84 15:22:49 -409.124201 0.027295 BFGS: 85 15:22:49 -409.125404 0.025696 BFGS: 86 15:22:49 -409.126578 0.023985 BFGS: 87 15:22:49 -409.127697 0.022346 BFGS: 88 15:22:49 -409.128743 0.022533 BFGS: 89 15:22:49 -409.129716 0.022527 BFGS: 90 15:22:49 -409.130627 0.022309 BFGS: 91 15:22:49 -409.131502 0.022932 BFGS: 92 15:22:50 -409.132375 0.022799 BFGS: 93 15:22:50 -409.133276 0.021156 BFGS: 94 15:22:50 -409.134223 0.018843 BFGS: 95 15:22:50 -409.135203 0.018507 BFGS: 96 15:22:50 -409.136084 0.017765 BFGS: 97 15:22:50 -409.136511 0.015452 BFGS: 98 15:22:50 -409.136924 0.013190 BFGS: 99 15:22:51 -409.137193 0.012876 BFGS: 100 15:22:51 -409.137635 0.012076 BFGS: 101 15:22:51 -409.138149 0.010444 BFGS: 102 15:22:51 -409.138533 0.008966 BFGS: 103 15:22:51 -409.138739 0.006893 BFGS: 104 15:22:51 -409.138810 0.006611 BFGS: 105 15:22:51 -409.138921 0.005924 BFGS: 106 15:22:51 -409.139035 0.004936 BFGS: 107 15:22:52 -409.139162 0.003732 BFGS: 108 15:22:52 -409.139225 0.002784 BFGS: 109 15:22:52 -409.139248 0.002134 BFGS: 110 15:22:52 -409.139257 0.001987 BFGS: 111 15:22:52 -409.139266 0.001721 BFGS: 112 15:22:52 -409.139278 0.001358 BFGS: 113 15:22:52 -409.139291 0.001002 BFGS: 114 15:22:52 -409.139302 0.000958 BFGS: 115 15:22:53 -409.139307 0.000848 BFGS: 116 15:22:53 -409.139308 0.000736 BFGS: 117 15:22:53 -409.139309 0.000690 BFGS: 118 15:22:53 -409.139311 0.000619 BFGS: 119 15:22:53 -409.139314 0.000619 BFGS: 120 15:22:53 -409.139317 0.000535 BFGS: 121 15:22:54 -409.139318 0.000402 BFGS: 122 15:22:54 -409.139318 0.000360 BFGS: 123 15:22:54 -409.139318 0.000320 BFGS: 124 15:22:54 -409.139319 0.000277 BFGS: 125 15:22:54 -409.139319 0.000209 BFGS: 126 15:22:55 -409.139319 0.000149 BFGS: 127 15:22:55 -409.139319 0.000102 BFGS: 128 15:22:55 -409.139319 0.000085 BFGS: 129 15:22:56 -409.139319 0.000077 BFGS: 130 15:22:56 -409.139320 0.000068 BFGS: 131 15:22:56 -409.139320 0.000045 BFGS: 132 15:22:57 -409.139320 0.000022 BFGS: 133 15:22:57 -409.139320 0.000016 BFGS: 134 15:22:57 -409.139320 0.000015 BFGS: 135 15:22:58 -409.139320 0.000014 BFGS: 136 15:22:58 -409.139320 0.000009 BFGS: 137 15:22:58 -409.139320 0.000007 BFGS: 138 15:22:58 -409.139320 0.000003 BFGS: 139 15:22:59 -409.139320 0.000001 BFGS: 140 15:22:59 -409.139320 0.000001 BFGS: 141 15:22:59 -409.139320 0.000001 BFGS: 142 15:22:59 -409.139320 0.000001 BFGS: 143 15:22:59 -409.139320 0.000001 BFGS: 144 15:23:00 -409.139320 0.000001 BFGS: 145 15:23:00 -409.139320 0.000001 BFGS: 146 15:23:01 -409.139320 0.000001 BFGS: 147 15:23:01 -409.139320 0.000001 BFGS: 148 15:23:01 -409.139320 0.000001 BFGS: 149 15:23:01 -409.139320 0.000001 BFGS: 150 15:23:01 -409.139320 0.000001 BFGS: 151 15:23:01 -409.139320 0.000001 BFGS: 152 15:23:02 -409.139320 0.000001 BFGS: 153 15:23:02 -409.139320 0.000001 BFGS: 154 15:23:02 -409.139320 0.000001 BFGS: 155 15:23:02 -409.139320 0.000001 BFGS: 156 15:23:02 -409.139320 0.000000 BFGS: 157 15:23:02 -409.139320 0.000000 BFGS: 158 15:23:02 -409.139320 0.000000 BFGS: 159 15:23:02 -409.139320 0.000000 BFGS: 160 15:23:03 -409.139320 0.000000 BFGS: 161 15:23:03 -409.139320 0.000000 BFGS: 162 15:23:03 -409.139320 0.000000 BFGS: 163 15:23:03 -409.139320 0.000000 BFGS: 164 15:23:04 -409.139320 0.000000 BFGS: 165 15:23:04 -409.139320 0.000000 BFGS: 166 15:23:04 -409.139320 0.000000 BFGS: 167 15:23:04 -409.139320 0.000000 BFGS: 168 15:23:05 -409.139320 0.000000 BFGS: 169 15:23:05 -409.139320 0.000000 BFGS: 170 15:23:05 -409.139320 0.000000 BFGS: 171 15:23:05 -409.139320 0.000000 BFGS: 172 15:23:05 -409.139320 0.000000 BFGS: 173 15:23:05 -409.139320 0.000000 BFGS: 174 15:23:06 -409.139320 0.000000 BFGS: 175 15:23:06 -409.139320 0.000000 BFGS: 176 15:23:06 -409.139320 0.000000 BFGS: 177 15:23:06 -409.139320 0.000000 BFGS: 178 15:23:06 -409.139320 0.000000 BFGS: 179 15:23:07 -409.139320 0.000000 BFGS: 180 15:23:07 -409.139320 0.000000 BFGS: 181 15:23:07 -409.139320 0.000000 BFGS: 182 15:23:07 -409.139320 0.000000 BFGS: 183 15:23:08 -409.139320 0.000000 BFGS: 184 15:23:08 -409.139320 0.000000 BFGS: 185 15:23:08 -409.139320 0.000000 BFGS: 186 15:23:08 -409.139320 0.000000 BFGS: 187 15:23:08 -409.139320 0.000000 BFGS: 188 15:23:08 -409.139320 0.000000 BFGS: 189 15:23:08 -409.139320 0.000000 BFGS: 190 15:23:09 -409.139320 0.000000 BFGS: 191 15:23:09 -409.139320 0.000000 BFGS: 192 15:23:09 -409.139320 0.000000 BFGS: 193 15:23:09 -409.139320 0.000000 BFGS: 194 15:23:09 -409.139320 0.000000 BFGS: 195 15:23:09 -409.139320 0.000000 BFGS: 196 15:23:09 -409.139320 0.000000 BFGS: 197 15:23:09 -409.139320 0.000000 BFGS: 198 15:23:10 -409.139320 0.000000 BFGS: 199 15:23:10 -409.139320 0.000000 BFGS: 200 15:23:10 -409.139320 0.000000 BFGS: 201 15:23:10 -409.139320 0.000000 BFGS: 202 15:23:10 -409.139320 0.000000 BFGS: 203 15:23:10 -409.139320 0.000000 BFGS: 204 15:23:10 -409.139320 0.000000 BFGS: 205 15:23:11 -409.139320 0.000000 BFGS: 206 15:23:11 -409.139320 0.000000 BFGS: 207 15:23:11 -409.139320 0.000000 BFGS: 208 15:23:11 -409.139320 0.000000 BFGS: 209 15:23:11 -409.139320 0.000000 BFGS: 210 15:23:11 -409.139320 0.000000 BFGS: 211 15:23:11 -409.139320 0.000000 BFGS: 212 15:23:11 -409.139320 0.000000 BFGS: 213 15:23:12 -409.139320 0.000000 BFGS: 214 15:23:12 -409.139320 0.000000 BFGS: 215 15:23:12 -409.139320 0.000000 BFGS: 216 15:23:12 -409.139320 0.000000 BFGS: 217 15:23:12 -409.139320 0.000000 BFGS: 218 15:23:12 -409.139320 0.000000 BFGS: 219 15:23:12 -409.139320 0.000000 BFGS: 220 15:23:12 -409.139320 0.000000 BFGS: 221 15:23:12 -409.139320 0.000000 BFGS: 222 15:23:13 -409.139320 0.000000 BFGS: 223 15:23:13 -409.139320 0.000000 BFGS: 224 15:23:13 -409.139320 0.000000 BFGS: 225 15:23:13 -409.139320 0.000000 BFGS: 226 15:23:13 -409.139320 0.000000 BFGS: 227 15:23:13 -409.139320 0.000000 BFGS: 228 15:23:13 -409.139320 0.000000 BFGS: 229 15:23:14 -409.139320 0.000000 BFGS: 230 15:23:14 -409.139320 0.000000 BFGS: 231 15:23:14 -409.139320 0.000000 BFGS: 232 15:23:14 -409.139320 0.000000 BFGS: 233 15:23:14 -409.139320 0.000000 BFGS: 234 15:23:14 -409.139320 0.000000 BFGS: 235 15:23:14 -409.139320 0.000000 BFGS: 236 15:23:14 -409.139320 0.000000 BFGS: 237 15:23:15 -409.139320 0.000000 BFGS: 238 15:23:15 -409.139320 0.000000 BFGS: 239 15:23:15 -409.139320 0.000000 BFGS: 240 15:23:15 -409.139320 0.000000 BFGS: 241 15:23:15 -409.139320 0.000000 BFGS: 242 15:23:15 -409.139320 0.000000 BFGS: 243 15:23:15 -409.139320 0.000000 BFGS: 244 15:23:15 -409.139320 0.000000 BFGS: 245 15:23:15 -409.139320 0.000000 BFGS: 246 15:23:15 -409.139320 0.000000 BFGS: 247 15:23:16 -409.139320 0.000000 BFGS: 248 15:23:16 -409.139320 0.000000 BFGS: 249 15:23:16 -409.139320 0.000000 BFGS: 250 15:23:16 -409.139320 0.000000 BFGS: 251 15:23:16 -409.139320 0.000000 BFGS: 252 15:23:16 -409.139320 0.000000 BFGS: 253 15:23:16 -409.139320 0.000000 BFGS: 254 15:23:16 -409.139320 0.000000 BFGS: 255 15:23:16 -409.139320 0.000000 BFGS: 256 15:23:16 -409.139320 0.000000 BFGS: 257 15:23:16 -409.139320 0.000000 BFGS: 258 15:23:16 -409.139320 0.000000 BFGS: 259 15:23:16 -409.139320 0.000000 BFGS: 260 15:23:17 -409.139320 0.000000 BFGS: 261 15:23:17 -409.139320 0.000000 BFGS: 262 15:23:17 -409.139320 0.000000 BFGS: 263 15:23:17 -409.139320 0.000000 BFGS: 264 15:23:17 -409.139320 0.000000 BFGS: 265 15:23:17 -409.139320 0.000000 BFGS: 266 15:23:17 -409.139320 0.000000 BFGS: 267 15:23:17 -409.139320 0.000000 BFGS: 268 15:23:17 -409.139320 0.000000 BFGS: 269 15:23:17 -409.139320 0.000000 BFGS: 270 15:23:17 -409.139320 0.000000 BFGS: 271 15:23:17 -409.139320 0.000000 BFGS: 272 15:23:17 -409.139320 0.000000 BFGS: 273 15:23:17 -409.139320 0.000000 BFGS: 274 15:23:17 -409.139320 0.000000 BFGS: 275 15:23:17 -409.139320 0.000000 BFGS: 276 15:23:18 -409.139320 0.000000 BFGS: 277 15:23:18 -409.139320 0.000000 BFGS: 278 15:23:18 -409.139320 0.000000 BFGS: 279 15:23:18 -409.139320 0.000000 BFGS: 280 15:23:18 -409.139320 0.000000 BFGS: 281 15:23:18 -409.139320 0.000000 BFGS: 282 15:23:18 -409.139320 0.000000 BFGS: 283 15:23:18 -409.139320 0.000000 BFGS: 284 15:23:18 -409.139320 0.000000 BFGS: 285 15:23:18 -409.139320 0.000000 BFGS: 286 15:23:18 -409.139320 0.000000 BFGS: 287 15:23:18 -409.139320 0.000000 BFGS: 288 15:23:18 -409.139320 0.000000 BFGS: 289 15:23:18 -409.139320 0.000000 BFGS: 290 15:23:19 -409.139320 0.000000 BFGS: 291 15:23:19 -409.139320 0.000000 BFGS: 292 15:23:19 -409.139320 0.000000 BFGS: 293 15:23:19 -409.139320 0.000000 BFGS: 294 15:23:19 -409.139320 0.000000 BFGS: 295 15:23:19 -409.139320 0.000000 BFGS: 296 15:23:19 -409.139320 0.000000 BFGS: 297 15:23:19 -409.139320 0.000000 BFGS: 298 15:23:19 -409.139320 0.000000 BFGS: 299 15:23:19 -409.139320 0.000000 BFGS: 300 15:23:19 -409.139320 0.000000 BFGS: 301 15:23:19 -409.139320 0.000000 BFGS: 302 15:23:19 -409.139320 0.000000 BFGS: 303 15:23:19 -409.139320 0.000000 BFGS: 304 15:23:19 -409.139320 0.000000 BFGS: 305 15:23:20 -409.139320 0.000000 BFGS: 306 15:23:20 -409.139320 0.000000 BFGS: 307 15:23:20 -409.139320 0.000000 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