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 17:30:55 -407.994241 0.295061 BFGS: 1 17:30:56 -408.073577 0.277453 BFGS: 2 17:30:57 -408.674353 0.130137 BFGS: 3 17:30:58 -408.751346 0.149606 BFGS: 4 17:30:59 -408.773123 0.141747 BFGS: 5 17:31:00 -408.884054 0.110201 BFGS: 6 17:31:01 -408.900848 0.110211 BFGS: 7 17:31:02 -408.911183 0.109926 BFGS: 8 17:31:02 -408.921272 0.109162 BFGS: 9 17:31:03 -408.938035 0.107084 BFGS: 10 17:31:03 -408.949026 0.105117 BFGS: 11 17:31:04 -408.955045 0.103744 BFGS: 12 17:31:04 -408.959455 0.102735 BFGS: 13 17:31:05 -408.966538 0.101043 BFGS: 14 17:31:06 -408.975750 0.098462 BFGS: 15 17:31:06 -408.983365 0.095946 BFGS: 16 17:31:07 -408.987417 0.094330 BFGS: 17 17:31:07 -408.990520 0.093022 BFGS: 18 17:31:08 -408.995500 0.090370 BFGS: 19 17:31:09 -409.003159 0.085440 BFGS: 20 17:31:09 -409.012415 0.078018 BFGS: 21 17:31:10 -409.019761 0.074615 BFGS: 22 17:31:11 -409.025467 0.070173 BFGS: 23 17:31:12 -409.031312 0.064252 BFGS: 24 17:31:13 -409.038504 0.060248 BFGS: 25 17:31:13 -409.043784 0.057153 BFGS: 26 17:31:14 -409.046414 0.055698 BFGS: 27 17:31:14 -409.048232 0.054852 BFGS: 28 17:31:14 -409.051149 0.053299 BFGS: 29 17:31:15 -409.055951 0.050126 BFGS: 30 17:31:16 -409.061471 0.045532 BFGS: 31 17:31:16 -409.064905 0.042106 BFGS: 32 17:31:16 -409.066369 0.040875 BFGS: 33 17:31:17 -409.067538 0.040268 BFGS: 34 17:31:18 -409.069443 0.039173 BFGS: 35 17:31:19 -409.071826 0.037232 BFGS: 36 17:31:20 -409.073639 0.035061 BFGS: 37 17:31:20 -409.074484 0.033654 BFGS: 38 17:31:21 -409.075032 0.032691 BFGS: 39 17:31:22 -409.075906 0.031097 BFGS: 40 17:31:23 -409.077259 0.028375 BFGS: 41 17:31:24 -409.078673 0.025163 BFGS: 42 17:31:25 -409.079552 0.023151 BFGS: 43 17:31:26 -409.080076 0.023350 BFGS: 44 17:31:27 -409.080736 0.024150 BFGS: 45 17:31:28 -409.081915 0.025655 BFGS: 46 17:31:30 -409.083565 0.028080 BFGS: 47 17:31:31 -409.085098 0.030638 BFGS: 48 17:31:31 -409.086119 0.032228 BFGS: 49 17:31:32 -409.087066 0.033274 BFGS: 50 17:31:33 -409.088657 0.034799 BFGS: 51 17:31:33 -409.091327 0.037587 BFGS: 52 17:31:34 -409.094131 0.040915 BFGS: 53 17:31:35 -409.096578 0.044277 BFGS: 54 17:31:35 -409.097694 0.045870 BFGS: 55 17:31:36 -409.098494 0.046631 BFGS: 56 17:31:36 -409.099726 0.047569 BFGS: 57 17:31:37 -409.101314 0.048765 BFGS: 58 17:31:37 -409.102632 0.049873 BFGS: 59 17:31:38 -409.103246 0.050374 BFGS: 60 17:31:39 -409.103561 0.050499 BFGS: 61 17:31:40 -409.103958 0.050562 BFGS: 62 17:31:40 -409.104569 0.050596 BFGS: 63 17:31:41 -409.105204 0.050514 BFGS: 64 17:31:42 -409.105644 0.050373 BFGS: 65 17:31:43 -409.105968 0.050224 BFGS: 66 17:31:44 -409.106401 0.050161 BFGS: 67 17:31:45 -409.107119 0.049658 BFGS: 68 17:31:46 -409.107984 0.048714 BFGS: 69 17:31:47 -409.108751 0.047710 BFGS: 70 17:31:48 -409.109265 0.047087 BFGS: 71 17:31:49 -409.109877 0.046372 BFGS: 72 17:31:49 -409.110971 0.045013 BFGS: 73 17:31:50 -409.112366 0.043245 BFGS: 74 17:31:50 -409.113738 0.041540 BFGS: 75 17:31:50 -409.115025 0.039906 BFGS: 76 17:31:51 -409.116153 0.038501 BFGS: 77 17:31:51 -409.117068 0.037126 BFGS: 78 17:31:52 -409.117924 0.035689 BFGS: 79 17:31:53 -409.118778 0.034354 BFGS: 80 17:31:53 -409.119700 0.033033 BFGS: 81 17:31:54 -409.120719 0.031666 BFGS: 82 17:31:55 -409.121831 0.030252 BFGS: 83 17:31:56 -409.123004 0.028794 BFGS: 84 17:31:57 -409.124201 0.027295 BFGS: 85 17:31:58 -409.125404 0.025696 BFGS: 86 17:31:59 -409.126578 0.023985 BFGS: 87 17:31:59 -409.127697 0.022346 BFGS: 88 17:32:00 -409.128743 0.022533 BFGS: 89 17:32:00 -409.129716 0.022527 BFGS: 90 17:32:00 -409.130627 0.022309 BFGS: 91 17:32:01 -409.131502 0.022932 BFGS: 92 17:32:01 -409.132375 0.022799 BFGS: 93 17:32:02 -409.133276 0.021156 BFGS: 94 17:32:03 -409.134223 0.018843 BFGS: 95 17:32:03 -409.135203 0.018507 BFGS: 96 17:32:04 -409.136084 0.017765 BFGS: 97 17:32:04 -409.136511 0.015452 BFGS: 98 17:32:05 -409.136924 0.013190 BFGS: 99 17:32:05 -409.137193 0.012876 BFGS: 100 17:32:06 -409.137635 0.012076 BFGS: 101 17:32:06 -409.138149 0.010444 BFGS: 102 17:32:07 -409.138533 0.008966 BFGS: 103 17:32:08 -409.138739 0.006893 BFGS: 104 17:32:08 -409.138810 0.006611 BFGS: 105 17:32:09 -409.138921 0.005924 BFGS: 106 17:32:10 -409.139035 0.004936 BFGS: 107 17:32:10 -409.139162 0.003732 BFGS: 108 17:32:11 -409.139225 0.002784 BFGS: 109 17:32:12 -409.139248 0.002134 BFGS: 110 17:32:12 -409.139257 0.001987 BFGS: 111 17:32:13 -409.139266 0.001721 BFGS: 112 17:32:15 -409.139278 0.001358 BFGS: 113 17:32:15 -409.139291 0.001002 BFGS: 114 17:32:17 -409.139302 0.000958 BFGS: 115 17:32:18 -409.139307 0.000848 BFGS: 116 17:32:19 -409.139308 0.000736 BFGS: 117 17:32:20 -409.139309 0.000690 BFGS: 118 17:32:22 -409.139311 0.000619 BFGS: 119 17:32:23 -409.139314 0.000619 BFGS: 120 17:32:24 -409.139317 0.000535 BFGS: 121 17:32:26 -409.139318 0.000402 BFGS: 122 17:32:27 -409.139318 0.000360 BFGS: 123 17:32:28 -409.139318 0.000320 BFGS: 124 17:32:28 -409.139319 0.000277 BFGS: 125 17:32:29 -409.139319 0.000209 BFGS: 126 17:32:30 -409.139319 0.000149 BFGS: 127 17:32:30 -409.139319 0.000102 BFGS: 128 17:32:31 -409.139319 0.000085 BFGS: 129 17:32:32 -409.139319 0.000077 BFGS: 130 17:32:33 -409.139320 0.000068 BFGS: 131 17:32:33 -409.139320 0.000045 BFGS: 132 17:32:35 -409.139320 0.000022 BFGS: 133 17:32:36 -409.139320 0.000016 BFGS: 134 17:32:38 -409.139320 0.000015 BFGS: 135 17:32:39 -409.139320 0.000014 BFGS: 136 17:32:40 -409.139320 0.000009 BFGS: 137 17:32:41 -409.139320 0.000007 BFGS: 138 17:32:42 -409.139320 0.000003 BFGS: 139 17:32:42 -409.139320 0.000001 BFGS: 140 17:32:43 -409.139320 0.000001 BFGS: 141 17:32:44 -409.139320 0.000001 BFGS: 142 17:32:44 -409.139320 0.000001 BFGS: 143 17:32:45 -409.139320 0.000001 BFGS: 144 17:32:46 -409.139320 0.000001 BFGS: 145 17:32:47 -409.139320 0.000001 BFGS: 146 17:32:48 -409.139320 0.000001 BFGS: 147 17:32:49 -409.139320 0.000001 BFGS: 148 17:32:50 -409.139320 0.000001 BFGS: 149 17:32:51 -409.139320 0.000001 BFGS: 150 17:32:51 -409.139320 0.000001 BFGS: 151 17:32:52 -409.139320 0.000001 BFGS: 152 17:32:53 -409.139320 0.000001 BFGS: 153 17:32:54 -409.139320 0.000001 BFGS: 154 17:32:55 -409.139320 0.000001 BFGS: 155 17:32:56 -409.139320 0.000001 BFGS: 156 17:32:57 -409.139320 0.000000 BFGS: 157 17:32:58 -409.139320 0.000000 BFGS: 158 17:32:59 -409.139320 0.000000 BFGS: 159 17:32:59 -409.139320 0.000000 BFGS: 160 17:33:00 -409.139320 0.000000 BFGS: 161 17:33:00 -409.139320 0.000000 BFGS: 162 17:33:01 -409.139320 0.000000 BFGS: 163 17:33:02 -409.139320 0.000000 BFGS: 164 17:33:02 -409.139320 0.000000 BFGS: 165 17:33:03 -409.139320 0.000000 BFGS: 166 17:33:03 -409.139320 0.000000 BFGS: 167 17:33:04 -409.139320 0.000000 BFGS: 168 17:33:04 -409.139320 0.000000 BFGS: 169 17:33:05 -409.139320 0.000000 BFGS: 170 17:33:05 -409.139320 0.000000 BFGS: 171 17:33:06 -409.139320 0.000000 BFGS: 172 17:33:06 -409.139320 0.000000 BFGS: 173 17:33:07 -409.139320 0.000000 BFGS: 174 17:33:08 -409.139320 0.000000 BFGS: 175 17:33:08 -409.139320 0.000000 BFGS: 176 17:33:09 -409.139320 0.000000 BFGS: 177 17:33:09 -409.139320 0.000000 BFGS: 178 17:33:09 -409.139320 0.000000 BFGS: 179 17:33:10 -409.139320 0.000000 BFGS: 180 17:33:10 -409.139320 0.000000 BFGS: 181 17:33:11 -409.139320 0.000000 BFGS: 182 17:33:12 -409.139320 0.000000 BFGS: 183 17:33:12 -409.139320 0.000000 BFGS: 184 17:33:13 -409.139320 0.000000 BFGS: 185 17:33:13 -409.139320 0.000000 BFGS: 186 17:33:14 -409.139320 0.000000 BFGS: 187 17:33:15 -409.139320 0.000000 BFGS: 188 17:33:16 -409.139320 0.000000 BFGS: 189 17:33:16 -409.139320 0.000000 BFGS: 190 17:33:17 -409.139320 0.000000 BFGS: 191 17:33:17 -409.139320 0.000000 BFGS: 192 17:33:18 -409.139320 0.000000 BFGS: 193 17:33:19 -409.139320 0.000000 BFGS: 194 17:33:19 -409.139320 0.000000 BFGS: 195 17:33:20 -409.139320 0.000000 BFGS: 196 17:33:20 -409.139320 0.000000 BFGS: 197 17:33:21 -409.139320 0.000000 BFGS: 198 17:33:21 -409.139320 0.000000 BFGS: 199 17:33:21 -409.139320 0.000000 BFGS: 200 17:33:22 -409.139320 0.000000 BFGS: 201 17:33:22 -409.139320 0.000000 BFGS: 202 17:33:23 -409.139320 0.000000 BFGS: 203 17:33:24 -409.139320 0.000000 BFGS: 204 17:33:25 -409.139320 0.000000 BFGS: 205 17:33:25 -409.139320 0.000000 BFGS: 206 17:33:26 -409.139320 0.000000 BFGS: 207 17:33:26 -409.139320 0.000000 BFGS: 208 17:33:27 -409.139320 0.000000 BFGS: 209 17:33:28 -409.139320 0.000000 BFGS: 210 17:33:29 -409.139320 0.000000 BFGS: 211 17:33:29 -409.139320 0.000000 BFGS: 212 17:33:30 -409.139320 0.000000 BFGS: 213 17:33:30 -409.139320 0.000000 BFGS: 214 17:33:31 -409.139320 0.000000 BFGS: 215 17:33:31 -409.139320 0.000000 BFGS: 216 17:33:32 -409.139320 0.000000 BFGS: 217 17:33:32 -409.139320 0.000000 BFGS: 218 17:33:33 -409.139320 0.000000 BFGS: 219 17:33:33 -409.139320 0.000000 BFGS: 220 17:33:34 -409.139320 0.000000 BFGS: 221 17:33:35 -409.139320 0.000000 BFGS: 222 17:33:36 -409.139320 0.000000 BFGS: 223 17:33:36 -409.139320 0.000000 BFGS: 224 17:33:37 -409.139320 0.000000 BFGS: 225 17:33:37 -409.139320 0.000000 BFGS: 226 17:33:38 -409.139320 0.000000 BFGS: 227 17:33:39 -409.139320 0.000000 BFGS: 228 17:33:39 -409.139320 0.000000 BFGS: 229 17:33:40 -409.139320 0.000000 BFGS: 230 17:33:40 -409.139320 0.000000 BFGS: 231 17:33:41 -409.139320 0.000000 BFGS: 232 17:33:43 -409.139320 0.000000 BFGS: 233 17:33:43 -409.139320 0.000000 BFGS: 234 17:33:44 -409.139320 0.000000 BFGS: 235 17:33:44 -409.139320 0.000000 BFGS: 236 17:33:45 -409.139320 0.000000 BFGS: 237 17:33:46 -409.139320 0.000000 BFGS: 238 17:33:46 -409.139320 0.000000 BFGS: 239 17:33:47 -409.139320 0.000000 BFGS: 240 17:33:47 -409.139320 0.000000 BFGS: 241 17:33:48 -409.139320 0.000000 BFGS: 242 17:33:48 -409.139320 0.000000 BFGS: 243 17:33:48 -409.139320 0.000000 BFGS: 244 17:33:49 -409.139320 0.000000 BFGS: 245 17:33:49 -409.139320 0.000000 BFGS: 246 17:33:50 -409.139320 0.000000 BFGS: 247 17:33:50 -409.139320 0.000000 BFGS: 248 17:33:51 -409.139320 0.000000 BFGS: 249 17:33:51 -409.139320 0.000000 BFGS: 250 17:33:52 -409.139320 0.000000 BFGS: 251 17:33:53 -409.139320 0.000000 BFGS: 252 17:33:53 -409.139320 0.000000 BFGS: 253 17:33:54 -409.139320 0.000000 BFGS: 254 17:33:54 -409.139320 0.000000 BFGS: 255 17:33:55 -409.139320 0.000000 BFGS: 256 17:33:55 -409.139320 0.000000 BFGS: 257 17:33:56 -409.139320 0.000000 BFGS: 258 17:33:57 -409.139320 0.000000 BFGS: 259 17:33:57 -409.139320 0.000000 BFGS: 260 17:33:58 -409.139320 0.000000 BFGS: 261 17:33:58 -409.139320 0.000000 BFGS: 262 17:33:59 -409.139320 0.000000 BFGS: 263 17:33:59 -409.139320 0.000000 BFGS: 264 17:34:00 -409.139320 0.000000 BFGS: 265 17:34:00 -409.139320 0.000000 BFGS: 266 17:34:01 -409.139320 0.000000 BFGS: 267 17:34:01 -409.139320 0.000000 BFGS: 268 17:34:02 -409.139320 0.000000 BFGS: 269 17:34:02 -409.139320 0.000000 BFGS: 270 17:34:02 -409.139320 0.000000 BFGS: 271 17:34:03 -409.139320 0.000000 BFGS: 272 17:34:03 -409.139320 0.000000 BFGS: 273 17:34:03 -409.139320 0.000000 BFGS: 274 17:34:04 -409.139320 0.000000 BFGS: 275 17:34:04 -409.139320 0.000000 BFGS: 276 17:34:05 -409.139320 0.000000 BFGS: 277 17:34:05 -409.139320 0.000000 BFGS: 278 17:34:06 -409.139320 0.000000 BFGS: 279 17:34:06 -409.139320 0.000000 BFGS: 280 17:34:06 -409.139320 0.000000 BFGS: 281 17:34:07 -409.139320 0.000000 BFGS: 282 17:34:07 -409.139320 0.000000 BFGS: 283 17:34:08 -409.139320 0.000000 BFGS: 284 17:34:08 -409.139320 0.000000 BFGS: 285 17:34:08 -409.139320 0.000000 BFGS: 286 17:34:08 -409.139320 0.000000 BFGS: 287 17:34:08 -409.139320 0.000000 BFGS: 288 17:34:09 -409.139320 0.000000 BFGS: 289 17:34:09 -409.139320 0.000000 BFGS: 290 17:34:09 -409.139320 0.000000 BFGS: 291 17:34:09 -409.139320 0.000000 BFGS: 292 17:34:09 -409.139320 0.000000 BFGS: 293 17:34:10 -409.139320 0.000000 BFGS: 294 17:34:10 -409.139320 0.000000 BFGS: 295 17:34:10 -409.139320 0.000000 BFGS: 296 17:34:10 -409.139320 0.000000 BFGS: 297 17:34:10 -409.139320 0.000000 BFGS: 298 17:34:11 -409.139320 0.000000 BFGS: 299 17:34:11 -409.139320 0.000000 BFGS: 300 17:34:11 -409.139320 0.000000 BFGS: 301 17:34:11 -409.139320 0.000000 BFGS: 302 17:34:11 -409.139320 0.000000 BFGS: 303 17:34:12 -409.139320 0.000000 BFGS: 304 17:34:12 -409.139320 0.000000 BFGS: 305 17:34:12 -409.139320 0.000000 BFGS: 306 17:34:12 -409.139320 0.000000 BFGS: 307 17:34:13 -409.139320 0.000000 Minimization converged after 307 steps. Maximum force component: 9.365317839003047e-09 eV/Angstrom Maximum stress component: 4.3073953221139764e-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] [1.00000000e+00 4.26239844e-32 1.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.00000000e+00 1.00000000e+00 8.38867778e-01] [6.66666667e-01 3.33333333e-01 1.72201111e-01] [3.33333333e-01 6.66666667e-01 5.05534444e-01] [1.00000000e+00 0.00000000e+00 1.61132222e-01] [6.66666667e-01 3.33333333e-01 4.94465556e-01] [3.33333333e-01 6.66666667e-01 8.27798889e-01] [1.00000000e+00 0.00000000e+00 5.78789803e-01] [6.66666667e-01 3.33333333e-01 9.12123137e-01] [3.33333333e-01 6.66666667e-01 2.45456470e-01] [1.00000000e+00 0.00000000e+00 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([[12.929206196903763, 4.3762480726751657e-13, 2.6986329112378474e-17], [-6.464603098452256, 11.197021017285746, 6.449069266928458e-17], [9.445068645559857e-16, 1.0509627427753287e-15, 21.526773366089152]]) forces = [[ 9.91066848e-10 -1.42732684e-10 -4.86062827e-09] [-3.71923293e-10 9.29655409e-10 -4.86062827e-09] [-6.19143554e-10 -7.86922725e-10 -4.86062827e-09] [ 9.91066848e-10 -1.42732684e-10 -4.86062827e-09] [-3.71923293e-10 9.29655409e-10 -4.86062827e-09] [-6.19143554e-10 -7.86922725e-10 -4.86062827e-09] [ 9.91066848e-10 -1.42732684e-10 -4.86062827e-09] [-3.71923293e-10 9.29655409e-10 -4.86062827e-09] [-6.19143554e-10 -7.86922725e-10 -4.86062827e-09] [-9.91066848e-10 1.42732684e-10 4.86062827e-09] [ 3.71923293e-10 -9.29655409e-10 4.86062827e-09] [ 6.19143554e-10 7.86922725e-10 4.86062827e-09] [-9.91066848e-10 1.42732684e-10 4.86062827e-09] [ 3.71923293e-10 -9.29655409e-10 4.86062827e-09] [ 6.19143554e-10 7.86922725e-10 4.86062827e-09] [-9.91066848e-10 1.42732684e-10 4.86062827e-09] [ 3.71923293e-10 -9.29655409e-10 4.86062827e-09] [ 6.19143554e-10 7.86922725e-10 4.86062827e-09] [ 4.69994062e-09 -9.58743381e-11 -8.85051092e-11] [-2.26694070e-09 4.11820514e-09 -8.85051092e-11] [-2.43299992e-09 -4.02233080e-09 -8.85051092e-11] [ 4.69994062e-09 -9.58743381e-11 -8.85051092e-11] [-2.26694070e-09 4.11820514e-09 -8.85051092e-11] [-2.43299992e-09 -4.02233080e-09 -8.85051092e-11] [ 4.69994062e-09 -9.58743381e-11 -8.85051092e-11] [-2.26694070e-09 4.11820514e-09 -8.85051092e-11] [-2.43299992e-09 -4.02233080e-09 -8.85051092e-11] [-4.69994062e-09 9.58743381e-11 8.85051092e-11] [ 2.26694070e-09 -4.11820514e-09 8.85051092e-11] [ 2.43299992e-09 4.02233080e-09 8.85051092e-11] [-4.69994062e-09 9.58743381e-11 8.85051092e-11] [ 2.26694070e-09 -4.11820514e-09 8.85051092e-11] [ 2.43299992e-09 4.02233080e-09 8.85051092e-11] [-4.69994062e-09 9.58743381e-11 8.85051092e-11] [ 2.26694070e-09 -4.11820514e-09 8.85051092e-11] [ 2.43299992e-09 4.02233080e-09 8.85051092e-11] [-7.12495404e-09 -6.14245437e-09 -2.65226716e-09] [ 8.88199854e-09 -3.09916401e-09 -2.65226716e-09] [-1.75704451e-09 9.24161838e-09 -2.65226716e-09] [-7.12495404e-09 -6.14245437e-09 -2.65226716e-09] [ 8.88199854e-09 -3.09916401e-09 -2.65226716e-09] [-1.75704451e-09 9.24161838e-09 -2.65226716e-09] [-7.12495404e-09 -6.14245437e-09 -2.65226716e-09] [ 8.88199854e-09 -3.09916401e-09 -2.65226716e-09] [-1.75704451e-09 9.24161838e-09 -2.65226716e-09] [ 7.12495404e-09 6.14245437e-09 2.65226716e-09] [-8.88199854e-09 3.09916401e-09 2.65226716e-09] [ 1.75704451e-09 -9.24161838e-09 2.65226716e-09] [ 7.12495404e-09 6.14245437e-09 2.65226716e-09] [-8.88199854e-09 3.09916401e-09 2.65226716e-09] [ 1.75704451e-09 -9.24161838e-09 2.65226716e-09] [ 7.12495404e-09 6.14245437e-09 2.65226716e-09] [-8.88199854e-09 3.09916401e-09 2.65226716e-09] [ 1.75704451e-09 -9.24161838e-09 2.65226716e-09] [-8.55396269e-09 3.91473769e-09 -1.71114947e-09] [ 8.86719060e-10 -9.36531784e-09 -1.71114947e-09] [ 7.66724363e-09 5.45058015e-09 -1.71114947e-09] [-8.55396269e-09 3.91473769e-09 -1.71114947e-09] [ 8.86719060e-10 -9.36531784e-09 -1.71114947e-09] [ 7.66724363e-09 5.45058015e-09 -1.71114947e-09] [-8.55396269e-09 3.91473769e-09 -1.71114947e-09] [ 8.86719060e-10 -9.36531784e-09 -1.71114947e-09] [ 7.66724363e-09 5.45058015e-09 -1.71114947e-09] [ 8.55396269e-09 -3.91473769e-09 1.71114947e-09] [-8.86719060e-10 9.36531784e-09 1.71114947e-09] [-7.66724363e-09 -5.45058015e-09 1.71114947e-09] [ 8.55396269e-09 -3.91473769e-09 1.71114947e-09] [-8.86719060e-10 9.36531784e-09 1.71114947e-09] [-7.66724363e-09 -5.45058015e-09 1.71114947e-09] [ 8.55396269e-09 -3.91473769e-09 1.71114947e-09] [-8.86719060e-10 9.36531784e-09 1.71114947e-09] [-7.66724363e-09 -5.45058015e-09 1.71114947e-09] [-3.63311438e-10 3.51303304e-09 -3.32338514e-09] [-2.86072014e-09 -2.07115346e-09 -3.32338514e-09] [ 3.22403158e-09 -1.44187959e-09 -3.32338514e-09] [-3.63311438e-10 3.51303304e-09 -3.32338514e-09] [-2.86072014e-09 -2.07115346e-09 -3.32338514e-09] [ 3.22403158e-09 -1.44187959e-09 -3.32338514e-09] [-3.63311438e-10 3.51303304e-09 -3.32338514e-09] [-2.86072014e-09 -2.07115346e-09 -3.32338514e-09] [ 3.22403158e-09 -1.44187959e-09 -3.32338514e-09] [ 3.63311438e-10 -3.51303304e-09 3.32338514e-09] [ 2.86072014e-09 2.07115346e-09 3.32338514e-09] [-3.22403158e-09 1.44187959e-09 3.32338514e-09] [ 3.63311438e-10 -3.51303304e-09 3.32338514e-09] [ 2.86072014e-09 2.07115346e-09 3.32338514e-09] [-3.22403158e-09 1.44187959e-09 3.32338514e-09] [ 3.63311438e-10 -3.51303304e-09 3.32338514e-09] [ 2.86072014e-09 2.07115346e-09 3.32338514e-09] [-3.22403158e-09 1.44187959e-09 3.32338514e-09] [ 3.54143934e-32 -1.84018586e-31 -3.53783957e-31] [ 2.12486361e-31 -3.68037172e-31 1.17927986e-31] [ 1.41657574e-31 -2.45358115e-31 -3.53783957e-31] [ 2.88050416e-25 3.20514001e-25 6.56508900e-09] [ 2.88049849e-25 3.20514491e-25 6.56508900e-09] [ 2.88051266e-25 3.20513510e-25 6.56508900e-09] [-2.88050416e-25 -3.20514982e-25 -6.56508900e-09] [-2.88050876e-25 -3.20514675e-25 -6.56508900e-09] [-2.88050983e-25 -3.20514491e-25 -6.56508900e-09] [-1.13737819e-25 -1.26557329e-25 -2.59226215e-09] [-1.13737801e-25 -1.26557329e-25 -2.59226215e-09] [-1.13737907e-25 -1.26557268e-25 -2.59226215e-09] [ 1.13737660e-25 1.26557329e-25 2.59226215e-09] [ 1.13737757e-25 1.26557283e-25 2.59226215e-09] [ 1.13737748e-25 1.26557298e-25 2.59226215e-09] [ 1.47156185e-09 9.25700762e-09 2.67183348e-09] [-8.75258469e-09 -3.35409387e-09 2.67183348e-09] [ 7.28102284e-09 -5.90291375e-09 2.67183348e-09] [ 1.47156185e-09 9.25700762e-09 2.67183348e-09] [-8.75258469e-09 -3.35409387e-09 2.67183348e-09] [ 7.28102284e-09 -5.90291375e-09 2.67183348e-09] [ 1.47156185e-09 9.25700762e-09 2.67183348e-09] [-8.75258469e-09 -3.35409387e-09 2.67183348e-09] [ 7.28102284e-09 -5.90291375e-09 2.67183348e-09] [-1.47156185e-09 -9.25700762e-09 -2.67183348e-09] [ 8.75258469e-09 3.35409387e-09 -2.67183348e-09] [-7.28102284e-09 5.90291375e-09 -2.67183348e-09] [-1.47156185e-09 -9.25700762e-09 -2.67183348e-09] [ 8.75258469e-09 3.35409387e-09 -2.67183348e-09] [-7.28102284e-09 5.90291375e-09 -2.67183348e-09] [-1.47156185e-09 -9.25700762e-09 -2.67183348e-09] [ 8.75258469e-09 3.35409387e-09 -2.67183348e-09] [-7.28102284e-09 5.90291375e-09 -2.67183348e-09] [ 2.03744954e-09 3.96818617e-09 5.20266381e-09] [-4.45527480e-09 -2.19610022e-10 5.20266381e-09] [ 2.41782526e-09 -3.74857614e-09 5.20266381e-09] [ 2.03744954e-09 3.96818617e-09 5.20266381e-09] [-4.45527480e-09 -2.19610022e-10 5.20266381e-09] [ 2.41782526e-09 -3.74857614e-09 5.20266381e-09] [ 2.03744954e-09 3.96818617e-09 5.20266381e-09] [-4.45527480e-09 -2.19610022e-10 5.20266381e-09] [ 2.41782526e-09 -3.74857614e-09 5.20266381e-09] [-2.03744954e-09 -3.96818617e-09 -5.20266381e-09] [ 4.45527480e-09 2.19610022e-10 -5.20266381e-09] [-2.41782526e-09 3.74857614e-09 -5.20266381e-09] [-2.03744954e-09 -3.96818617e-09 -5.20266381e-09] [ 4.45527480e-09 2.19610022e-10 -5.20266381e-09] [-2.41782526e-09 3.74857614e-09 -5.20266381e-09] [-2.03744954e-09 -3.96818617e-09 -5.20266381e-09] [ 4.45527480e-09 2.19610022e-10 -5.20266381e-09] [-2.41782526e-09 3.74857614e-09 -5.20266381e-09] [ 4.52507380e-09 -3.42919241e-09 -1.55606090e-09] [ 7.07230837e-10 5.63342507e-09 -1.55606090e-09] [-5.23230464e-09 -2.20423267e-09 -1.55606090e-09] [ 4.52507380e-09 -3.42919241e-09 -1.55606090e-09] [ 7.07230837e-10 5.63342507e-09 -1.55606090e-09] [-5.23230464e-09 -2.20423267e-09 -1.55606090e-09] [ 4.52507380e-09 -3.42919241e-09 -1.55606090e-09] [ 7.07230837e-10 5.63342507e-09 -1.55606090e-09] [-5.23230464e-09 -2.20423267e-09 -1.55606090e-09] [-4.52507380e-09 3.42919241e-09 1.55606090e-09] [-7.07230837e-10 -5.63342507e-09 1.55606090e-09] [ 5.23230464e-09 2.20423267e-09 1.55606090e-09] [-4.52507380e-09 3.42919241e-09 1.55606090e-09] [-7.07230837e-10 -5.63342507e-09 1.55606090e-09] [ 5.23230464e-09 2.20423267e-09 1.55606090e-09] [-4.52507380e-09 3.42919241e-09 1.55606090e-09] [-7.07230837e-10 -5.63342507e-09 1.55606090e-09] [ 5.23230464e-09 2.20423267e-09 1.55606090e-09]] stress = [ 2.14416286e-11 2.14416286e-11 -4.30739532e-11 2.98675349e-26 9.75425428e-27 -1.52055803e-26] energy per atom = -2.573203267771918 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0