element(s): ['C', 'Fe'] AFLOW prototype label: A2B5_aP28_2_4i_10i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2534', '0.96116801', '2.2726996', '95.9689', '81.1015', '89.5082', '0.094900612', '0.56678837', '0.62698372', '0.40608985', '0.031988114', '0.35682077', '0.40725966', '0.53038484', '0.85755825', '0.093785833', '0.068427484', '0.12670551', '0.39493432', '0.33445051', '0.6612581', '0.083425767', '0.80611489', '0.35361708', '0.084285722', '0.3048354', '0.85307972', '0.39326532', '0.83593757', '0.16146417', '0.30244009', '0.86079952', '0.53673844', '0.20835705', '0.34847345', '0.46423572', '0.20905005', '0.8485563', '0.96461926', '0.30172821', '0.3615316', '0.036199912', '0.25092858', '0.83780951', '0.75205026', '0.24940442', '0.33935911', '0.2516345'] model name: MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.09490061 0.56678837 0.62698372] [0.40608985 0.03198811 0.35682077] [0.40725966 0.53038484 0.85755825] [0.09378583 0.06842748 0.12670551] [0.39493432 0.33445051 0.6612581 ] [0.08342577 0.80611489 0.35361708] [0.08428572 0.3048354 0.85307972] [0.39326532 0.83593757 0.16146417] [0.30244009 0.86079952 0.53673844] [0.20835705 0.34847345 0.46423572] [0.20905005 0.8485563 0.96461926] [0.30172821 0.3615316 0.03619991] [0.25092858 0.83780951 0.75205026] [0.24940442 0.33935911 0.2516345 ]] spacegroup = 2 cell = [[5.2534, 0, 0], [0.043341140440124, 5.0492139888843, 0], [1.8468403762078, -1.2574603137783, 11.728480146382]] ========================================= Step Time Energy fmax BFGS: 0 16:55:22 -136.517428 2.107474 BFGS: 1 16:55:23 -136.733429 2.093668 BFGS: 2 16:55:23 -137.073333 2.069016 BFGS: 3 16:55:23 -137.393838 2.042373 BFGS: 4 16:55:23 -137.696955 2.013914 BFGS: 5 16:55:24 -137.984328 1.983809 BFGS: 6 16:55:24 -138.257363 1.952232 BFGS: 7 16:55:24 -138.517298 1.919360 BFGS: 8 16:55:25 -138.765247 1.885370 BFGS: 9 16:55:25 -139.002219 1.850434 BFGS: 10 16:55:25 -139.229123 1.814709 BFGS: 11 16:55:26 -139.446765 1.778330 BFGS: 12 16:55:26 -139.655851 1.741409 BFGS: 13 16:55:26 -139.856986 1.704028 BFGS: 14 16:55:27 -140.050680 1.666239 BFGS: 15 16:55:27 -140.237356 1.628075 BFGS: 16 16:55:27 -140.417367 1.589547 BFGS: 17 16:55:28 -140.591003 1.550650 BFGS: 18 16:55:28 -140.758506 1.511371 BFGS: 19 16:55:28 -140.920082 1.471689 BFGS: 20 16:55:29 -141.075903 1.431582 BFGS: 21 16:55:29 -141.226123 1.391023 BFGS: 22 16:55:30 -141.370876 1.349991 BFGS: 23 16:55:30 -141.510283 1.308464 BFGS: 24 16:55:30 -141.644454 1.266424 BFGS: 25 16:55:31 -141.773485 1.223857 BFGS: 26 16:55:31 -141.897464 1.180750 BFGS: 27 16:55:31 -142.016463 1.137091 BFGS: 28 16:55:32 -142.130542 1.092875 BFGS: 29 16:55:32 -142.239745 1.048093 BFGS: 30 16:55:33 -142.344102 1.002742 BFGS: 31 16:55:33 -142.443625 0.956816 BFGS: 32 16:55:33 -142.538310 0.910314 BFGS: 33 16:55:34 -142.628132 0.863232 BFGS: 34 16:55:34 -142.713051 0.815572 BFGS: 35 16:55:34 -142.793018 0.767341 BFGS: 36 16:55:35 -142.867974 0.718550 BFGS: 37 16:55:35 -142.937863 0.669223 BFGS: 38 16:55:35 -143.002627 0.619396 BFGS: 39 16:55:36 -143.062214 0.569123 BFGS: 40 16:55:36 -143.116585 0.518494 BFGS: 41 16:55:36 -143.165719 0.467622 BFGS: 42 16:55:37 -143.209633 0.416665 BFGS: 43 16:55:37 -143.248392 0.365828 BFGS: 44 16:55:37 -143.282135 0.315403 BFGS: 45 16:55:38 -143.311105 0.265824 BFGS: 46 16:55:38 -143.335705 0.272237 BFGS: 47 16:55:38 -143.356635 0.300936 BFGS: 48 16:55:39 -143.375272 0.321347 BFGS: 49 16:55:39 -143.394540 0.322324 BFGS: 50 16:55:39 -143.412447 0.288774 BFGS: 51 16:55:40 -143.434069 0.212402 BFGS: 52 16:55:40 -143.444538 0.224645 BFGS: 53 16:55:40 -143.449389 0.245607 BFGS: 54 16:55:41 -143.456919 0.255405 BFGS: 55 16:55:41 -143.468313 0.239192 BFGS: 56 16:55:41 -143.478321 0.204556 BFGS: 57 16:55:42 -143.486430 0.168235 BFGS: 58 16:55:42 -143.493532 0.135692 BFGS: 59 16:55:42 -143.499924 0.136560 BFGS: 60 16:55:43 -143.505898 0.130228 BFGS: 61 16:55:43 -143.511783 0.120589 BFGS: 62 16:55:44 -143.517907 0.121703 BFGS: 63 16:55:44 -143.524558 0.118560 BFGS: 64 16:55:44 -143.531968 0.108852 BFGS: 65 16:55:44 -143.537882 0.101559 BFGS: 66 16:55:45 -143.542354 0.086466 BFGS: 67 16:55:45 -143.545670 0.082162 BFGS: 68 16:55:46 -143.548177 0.080605 BFGS: 69 16:55:46 -143.551147 0.079148 BFGS: 70 16:55:46 -143.554177 0.083473 BFGS: 71 16:55:47 -143.557032 0.087656 BFGS: 72 16:55:47 -143.559733 0.079162 BFGS: 73 16:55:47 -143.562473 0.078732 BFGS: 74 16:55:48 -143.564929 0.068774 BFGS: 75 16:55:48 -143.566678 0.068155 BFGS: 76 16:55:48 -143.567924 0.066746 BFGS: 77 16:55:49 -143.569097 0.063272 BFGS: 78 16:55:49 -143.570226 0.057647 BFGS: 79 16:55:50 -143.571127 0.051673 BFGS: 80 16:55:50 -143.571800 0.047046 BFGS: 81 16:55:50 -143.572405 0.043582 BFGS: 82 16:55:51 -143.573020 0.040818 BFGS: 83 16:55:51 -143.573625 0.043666 BFGS: 84 16:55:51 -143.574232 0.046329 BFGS: 85 16:55:52 -143.574908 0.042046 BFGS: 86 16:55:52 -143.575643 0.041788 BFGS: 87 16:55:52 -143.576297 0.041053 BFGS: 88 16:55:53 -143.576820 0.035454 BFGS: 89 16:55:53 -143.577355 0.037986 BFGS: 90 16:55:53 -143.578086 0.039214 BFGS: 91 16:55:54 -143.579005 0.038367 BFGS: 92 16:55:54 -143.579855 0.035653 BFGS: 93 16:55:54 -143.580457 0.035679 BFGS: 94 16:55:55 -143.580973 0.033353 BFGS: 95 16:55:55 -143.581626 0.035951 BFGS: 96 16:55:56 -143.582814 0.047355 BFGS: 97 16:55:56 -143.584212 0.069907 BFGS: 98 16:55:56 -143.584571 0.091444 BFGS: 99 16:55:56 -143.585328 0.074152 BFGS: 100 16:55:57 -143.585880 0.066201 BFGS: 101 16:55:57 -143.586461 0.064318 BFGS: 102 16:55:57 -143.586753 0.065815 BFGS: 103 16:55:58 -143.587215 0.068198 BFGS: 104 16:55:58 -143.587626 0.069472 BFGS: 105 16:55:58 -143.588197 0.070003 BFGS: 106 16:55:59 -143.588936 0.068762 BFGS: 107 16:55:59 -143.589805 0.083717 BFGS: 108 16:55:59 -143.590574 0.088357 BFGS: 109 16:56:00 -143.591294 0.080677 BFGS: 110 16:56:00 -143.592251 0.077764 BFGS: 111 16:56:00 -143.593710 0.084530 BFGS: 112 16:56:01 -143.595493 0.084479 BFGS: 113 16:56:01 -143.596968 0.076517 BFGS: 114 16:56:01 -143.597780 0.066920 BFGS: 115 16:56:02 -143.598220 0.060392 BFGS: 116 16:56:02 -143.598621 0.068773 BFGS: 117 16:56:03 -143.599019 0.075546 BFGS: 118 16:56:03 -143.599318 0.060199 BFGS: 119 16:56:03 -143.599539 0.052693 BFGS: 120 16:56:04 -143.599697 0.045757 BFGS: 121 16:56:04 -143.599851 0.041078 BFGS: 122 16:56:04 -143.599969 0.039525 BFGS: 123 16:56:05 -143.600111 0.041602 BFGS: 124 16:56:05 -143.600227 0.045124 BFGS: 125 16:56:05 -143.600342 0.047630 BFGS: 126 16:56:06 -143.600478 0.047106 BFGS: 127 16:56:06 -143.600668 0.041998 BFGS: 128 16:56:06 -143.600887 0.033108 BFGS: 129 16:56:07 -143.601082 0.029586 BFGS: 130 16:56:07 -143.601239 0.027594 BFGS: 131 16:56:07 -143.601403 0.024783 BFGS: 132 16:56:08 -143.601611 0.022573 BFGS: 133 16:56:08 -143.601829 0.023423 BFGS: 134 16:56:08 -143.601984 0.027636 BFGS: 135 16:56:09 -143.602069 0.026076 BFGS: 136 16:56:09 -143.602128 0.021948 BFGS: 137 16:56:10 -143.602181 0.019151 BFGS: 138 16:56:10 -143.602219 0.018502 BFGS: 139 16:56:10 -143.602241 0.015227 BFGS: 140 16:56:10 -143.602254 0.014262 BFGS: 141 16:56:11 -143.602261 0.014565 BFGS: 142 16:56:11 -143.602265 0.014893 BFGS: 143 16:56:11 -143.602268 0.014930 BFGS: 144 16:56:12 -143.602270 0.014685 BFGS: 145 16:56:12 -143.602273 0.014170 BFGS: 146 16:56:13 -143.602276 0.013516 BFGS: 147 16:56:13 -143.602280 0.013548 BFGS: 148 16:56:13 -143.602284 0.013206 BFGS: 149 16:56:14 -143.602289 0.012473 BFGS: 150 16:56:14 -143.602294 0.012638 BFGS: 151 16:56:14 -143.602298 0.012909 BFGS: 152 16:56:15 -143.602302 0.013032 BFGS: 153 16:56:15 -143.602307 0.012948 BFGS: 154 16:56:15 -143.602312 0.013851 BFGS: 155 16:56:16 -143.602316 0.014470 BFGS: 156 16:56:16 -143.602319 0.014617 BFGS: 157 16:56:16 -143.602322 0.014495 BFGS: 158 16:56:17 -143.602325 0.014202 BFGS: 159 16:56:17 -143.602329 0.013734 BFGS: 160 16:56:17 -143.602333 0.013161 BFGS: 161 16:56:18 -143.602336 0.012752 BFGS: 162 16:56:18 -143.602338 0.012678 BFGS: 163 16:56:18 -143.602339 0.012793 BFGS: 164 16:56:19 -143.602340 0.012923 BFGS: 165 16:56:19 -143.602341 0.013057 BFGS: 166 16:56:19 -143.602342 0.013263 BFGS: 167 16:56:20 -143.602343 0.013551 BFGS: 168 16:56:20 -143.602343 0.013772 BFGS: 169 16:56:21 -143.602344 0.013794 BFGS: 170 16:56:21 -143.602344 0.013622 BFGS: 171 16:56:21 -143.602345 0.013300 BFGS: 172 16:56:22 -143.602346 0.012938 BFGS: 173 16:56:22 -143.602346 0.012647 BFGS: 174 16:56:22 -143.602347 0.012455 BFGS: 175 16:56:23 -143.602347 0.012357 BFGS: 176 16:56:23 -143.602347 0.012355 BFGS: 177 16:56:23 -143.602348 0.012416 BFGS: 178 16:56:24 -143.602349 0.012452 BFGS: 179 16:56:24 -143.602349 0.012417 BFGS: 180 16:56:24 -143.602349 0.012344 BFGS: 181 16:56:25 -143.602349 0.012275 BFGS: 182 16:56:25 -143.602350 0.012215 BFGS: 183 16:56:26 -143.602350 0.012157 BFGS: 184 16:56:26 -143.602350 0.012117 BFGS: 185 16:56:26 -143.602351 0.012131 BFGS: 186 16:56:27 -143.602352 0.012213 BFGS: 187 16:56:27 -143.602353 0.012306 BFGS: 188 16:56:27 -143.602353 0.012332 BFGS: 189 16:56:28 -143.602354 0.012265 BFGS: 190 16:56:28 -143.602354 0.012120 BFGS: 191 16:56:28 -143.602355 0.011938 BFGS: 192 16:56:29 -143.602355 0.011718 BFGS: 193 16:56:29 -143.602356 0.011412 BFGS: 194 16:56:30 -143.602358 0.010989 BFGS: 195 16:56:30 -143.602360 0.010475 BFGS: 196 16:56:30 -143.602364 0.011292 BFGS: 197 16:56:31 -143.602370 0.012263 BFGS: 198 16:56:31 -143.602376 0.012246 BFGS: 199 16:56:31 -143.602385 0.010737 BFGS: 200 16:56:32 -143.602395 0.008795 BFGS: 201 16:56:32 -143.602402 0.008322 BFGS: 202 16:56:33 -143.602405 0.007909 BFGS: 203 16:56:33 -143.602407 0.007679 BFGS: 204 16:56:33 -143.602409 0.007572 BFGS: 205 16:56:34 -143.602412 0.007615 BFGS: 206 16:56:34 -143.602415 0.007782 BFGS: 207 16:56:34 -143.602417 0.008008 BFGS: 208 16:56:35 -143.602420 0.008283 BFGS: 209 16:56:35 -143.602423 0.008631 BFGS: 210 16:56:35 -143.602429 0.008989 BFGS: 211 16:56:36 -143.602437 0.009053 BFGS: 212 16:56:36 -143.602449 0.008289 BFGS: 213 16:56:36 -143.602462 0.006390 BFGS: 214 16:56:37 -143.602474 0.005975 BFGS: 215 16:56:37 -143.602485 0.007317 BFGS: 216 16:56:37 -143.602493 0.006565 BFGS: 217 16:56:38 -143.602497 0.003442 BFGS: 218 16:56:38 -143.602499 0.001550 BFGS: 219 16:56:38 -143.602500 0.001500 BFGS: 220 16:56:39 -143.602500 0.001200 BFGS: 221 16:56:39 -143.602500 0.000732 BFGS: 222 16:56:39 -143.602501 0.000329 BFGS: 223 16:56:40 -143.602501 0.000301 BFGS: 224 16:56:40 -143.602501 0.000226 BFGS: 225 16:56:40 -143.602501 0.000144 BFGS: 226 16:56:41 -143.602501 0.000117 BFGS: 227 16:56:41 -143.602501 0.000082 BFGS: 228 16:56:41 -143.602501 0.000059 BFGS: 229 16:56:41 -143.602501 0.000043 BFGS: 230 16:56:42 -143.602501 0.000027 BFGS: 231 16:56:42 -143.602501 0.000019 BFGS: 232 16:56:42 -143.602501 0.000010 BFGS: 233 16:56:43 -143.602501 0.000008 BFGS: 234 16:56:43 -143.602501 0.000006 BFGS: 235 16:56:43 -143.602501 0.000005 BFGS: 236 16:56:44 -143.602501 0.000003 BFGS: 237 16:56:44 -143.602501 0.000002 BFGS: 238 16:56:44 -143.602501 0.000001 BFGS: 239 16:56:45 -143.602501 0.000001 BFGS: 240 16:56:45 -143.602501 0.000001 BFGS: 241 16:56:45 -143.602501 0.000001 BFGS: 242 16:56:46 -143.602501 0.000001 BFGS: 243 16:56:46 -143.602501 0.000000 BFGS: 244 16:56:46 -143.602501 0.000000 BFGS: 245 16:56:47 -143.602501 0.000000 BFGS: 246 16:56:47 -143.602501 0.000000 BFGS: 247 16:56:47 -143.602501 0.000000 BFGS: 248 16:56:47 -143.602501 0.000000 BFGS: 249 16:56:48 -143.602501 0.000000 BFGS: 250 16:56:48 -143.602501 0.000000 BFGS: 251 16:56:48 -143.602501 0.000000 BFGS: 252 16:56:49 -143.602501 0.000000 BFGS: 253 16:56:49 -143.602501 0.000000 BFGS: 254 16:56:49 -143.602501 0.000000 BFGS: 255 16:56:50 -143.602501 0.000000 BFGS: 256 16:56:50 -143.602501 0.000000 BFGS: 257 16:56:50 -143.602501 0.000000 BFGS: 258 16:56:51 -143.602501 0.000000 BFGS: 259 16:56:51 -143.602501 0.000000 BFGS: 260 16:56:51 -143.602501 0.000000 BFGS: 261 16:56:51 -143.602501 0.000000 BFGS: 262 16:56:52 -143.602501 0.000000 BFGS: 263 16:56:52 -143.602501 0.000000 BFGS: 264 16:56:52 -143.602501 0.000000 BFGS: 265 16:56:53 -143.602501 0.000000 BFGS: 266 16:56:53 -143.602501 0.000000 BFGS: 267 16:56:53 -143.602501 0.000000 BFGS: 268 16:56:54 -143.602501 0.000000 BFGS: 269 16:56:54 -143.602501 0.000000 BFGS: 270 16:56:54 -143.602501 0.000000 BFGS: 271 16:56:54 -143.602501 0.000000 BFGS: 272 16:56:55 -143.602501 0.000000 BFGS: 273 16:56:55 -143.602501 0.000000 BFGS: 274 16:56:55 -143.602501 0.000000 BFGS: 275 16:56:56 -143.602501 0.000000 BFGS: 276 16:56:56 -143.602501 0.000000 BFGS: 277 16:56:56 -143.602501 0.000000 BFGS: 278 16:56:57 -143.602501 0.000000 BFGS: 279 16:56:57 -143.602501 0.000000 BFGS: 280 16:56:57 -143.602501 0.000000 BFGS: 281 16:56:58 -143.602501 0.000000 BFGS: 282 16:56:58 -143.602501 0.000000 BFGS: 283 16:56:58 -143.602501 0.000000 BFGS: 284 16:56:59 -143.602501 0.000000 BFGS: 285 16:56:59 -143.602501 0.000000 BFGS: 286 16:56:59 -143.602501 0.000000 BFGS: 287 16:57:00 -143.602501 0.000000 BFGS: 288 16:57:00 -143.602501 0.000000 BFGS: 289 16:57:00 -143.602501 0.000000 BFGS: 290 16:57:01 -143.602501 0.000000 BFGS: 291 16:57:01 -143.602501 0.000000 BFGS: 292 16:57:01 -143.602501 0.000000 Minimization converged after 292 steps. Maximum force component: 8.281869953719042e-09 eV/Angstrom Maximum stress component: 2.2506028538086804e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.07927971 0.5455354 0.63272107] [0.92072029 0.4544646 0.36727893] [0.42302737 0.05273899 0.35945952] [0.57697263 0.94726101 0.64054048] [0.42302737 0.55273899 0.85945952] [0.57697263 0.44726101 0.14054048] [0.07927971 0.0455354 0.13272107] [0.92072029 0.9544646 0.86727893] [0.40665351 0.33317805 0.65467293] [0.59334649 0.66682195 0.34532707] [0.09225793 0.83568794 0.34858949] [0.90774207 0.16431206 0.65141051] [0.09225793 0.33568794 0.84858949] [0.90774207 0.66431206 0.15141051] [0.40665351 0.83317805 0.15467293] [0.59334649 0.16682195 0.84532707] [0.29827018 0.84226902 0.5349352 ] [0.70172982 0.15773098 0.4650648 ] [0.20125571 0.34138366 0.46739884] [0.79874429 0.65861634 0.53260116] [0.20125571 0.84138366 0.96739884] [0.79874429 0.15861634 0.03260116] [0.29827018 0.34226902 0.0349352 ] [0.70172982 0.65773098 0.9650648 ] [0.24629923 0.82685111 0.75106756] [0.75370077 0.17314889 0.24893244] [0.24629923 0.32685111 0.25106756] [0.75370077 0.67314889 0.74893244]] cellpar = Cell([[4.932943044818931, -0.02547807381054856, 0.027724727324816616], [0.024201954380404532, 4.5281525785402374, 0.1517845160432263], [1.7287324599725564, -0.7393220583494926, 11.26957777752671]]) forces = [[-3.41254034e-09 -6.83472989e-09 -6.56977759e-09] [ 3.41254034e-09 6.83472989e-09 6.56977759e-09] [ 2.55170689e-09 2.10492648e-09 -6.31151046e-10] [-2.55170689e-09 -2.10492648e-09 6.31151046e-10] [-2.10162684e-09 -2.27478807e-09 6.76401199e-10] [ 2.10162684e-09 2.27478807e-09 -6.76401199e-10] [ 3.05710494e-09 6.23580877e-09 5.91636018e-09] [-3.05710494e-09 -6.23580877e-09 -5.91636018e-09] [-3.78703770e-11 4.08380291e-09 9.84531756e-10] [ 3.78703770e-11 -4.08380291e-09 -9.84531756e-10] [ 6.35599866e-09 -1.05851018e-09 8.28186995e-09] [-6.35599866e-09 1.05851018e-09 -8.28186995e-09] [-5.53545695e-09 1.73819531e-09 -6.91372174e-09] [ 5.53545695e-09 -1.73819531e-09 6.91372174e-09] [-1.92983634e-09 -3.76384774e-09 1.35444408e-10] [ 1.92983634e-09 3.76384774e-09 -1.35444408e-10] [ 2.11766006e-10 -1.85188135e-10 4.78162024e-09] [-2.11766006e-10 1.85188135e-10 -4.78162024e-09] [ 4.51984466e-09 -2.75841213e-10 6.65741437e-10] [-4.51984466e-09 2.75841213e-10 -6.65741437e-10] [-2.82594624e-09 8.07544103e-10 -5.93879737e-10] [ 2.82594624e-09 -8.07544103e-10 5.93879737e-10] [ 3.94389273e-10 -4.02797710e-10 -4.54631082e-09] [-3.94389273e-10 4.02797710e-10 4.54631082e-09] [ 3.53828905e-09 7.73652536e-09 1.42773742e-09] [-3.53828905e-09 -7.73652536e-09 -1.42773742e-09] [-3.25178116e-09 -6.28955807e-09 -4.24911384e-10] [ 3.25178116e-09 6.28955807e-09 4.24911384e-10]] stress = [ 1.62134963e-11 7.80378296e-12 1.80771469e-11 -1.72608234e-11 2.25060285e-11 1.05230508e-11] energy per atom = -5.128660736441616 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B5_aP28_2_4i_10i, while relaxed is A2B5_aP14_2_2i_5i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.