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: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_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 15:37:36 -136.517428 2.107473 BFGS: 1 15:37:36 -136.733429 2.093668 BFGS: 2 15:37:36 -137.073333 2.069016 BFGS: 3 15:37:36 -137.393838 2.042373 BFGS: 4 15:37:36 -137.696955 2.013914 BFGS: 5 15:37:36 -137.984328 1.983809 BFGS: 6 15:37:36 -138.257363 1.952232 BFGS: 7 15:37:37 -138.517298 1.919360 BFGS: 8 15:37:37 -138.765247 1.885370 BFGS: 9 15:37:37 -139.002219 1.850434 BFGS: 10 15:37:37 -139.229123 1.814709 BFGS: 11 15:37:37 -139.446765 1.778330 BFGS: 12 15:37:37 -139.655851 1.741409 BFGS: 13 15:37:37 -139.856986 1.704027 BFGS: 14 15:37:37 -140.050680 1.666239 BFGS: 15 15:37:37 -140.237356 1.628075 BFGS: 16 15:37:37 -140.417367 1.589546 BFGS: 17 15:37:37 -140.591003 1.550650 BFGS: 18 15:37:37 -140.758506 1.511371 BFGS: 19 15:37:37 -140.920082 1.471689 BFGS: 20 15:37:37 -141.075903 1.431582 BFGS: 21 15:37:37 -141.226123 1.391023 BFGS: 22 15:37:37 -141.370876 1.349990 BFGS: 23 15:37:37 -141.510283 1.308464 BFGS: 24 15:37:37 -141.644454 1.266424 BFGS: 25 15:37:37 -141.773485 1.223857 BFGS: 26 15:37:37 -141.897464 1.180750 BFGS: 27 15:37:37 -142.016463 1.137091 BFGS: 28 15:37:37 -142.130542 1.092875 BFGS: 29 15:37:37 -142.239745 1.048093 BFGS: 30 15:37:37 -142.344102 1.002742 BFGS: 31 15:37:38 -142.443625 0.956816 BFGS: 32 15:37:38 -142.538310 0.910314 BFGS: 33 15:37:38 -142.628132 0.863232 BFGS: 34 15:37:38 -142.713051 0.815572 BFGS: 35 15:37:38 -142.793017 0.767341 BFGS: 36 15:37:38 -142.867974 0.718550 BFGS: 37 15:37:38 -142.937863 0.669223 BFGS: 38 15:37:38 -143.002627 0.619396 BFGS: 39 15:37:38 -143.062214 0.569123 BFGS: 40 15:37:38 -143.116585 0.518494 BFGS: 41 15:37:38 -143.165719 0.467622 BFGS: 42 15:37:38 -143.209633 0.416665 BFGS: 43 15:37:38 -143.248392 0.365828 BFGS: 44 15:37:38 -143.282135 0.315403 BFGS: 45 15:37:38 -143.311105 0.265824 BFGS: 46 15:37:38 -143.335705 0.272237 BFGS: 47 15:37:38 -143.356635 0.300936 BFGS: 48 15:37:38 -143.375272 0.321347 BFGS: 49 15:37:39 -143.394539 0.322324 BFGS: 50 15:37:39 -143.412447 0.288774 BFGS: 51 15:37:39 -143.434069 0.212402 BFGS: 52 15:37:39 -143.444538 0.224645 BFGS: 53 15:37:39 -143.449389 0.245607 BFGS: 54 15:37:39 -143.456919 0.255405 BFGS: 55 15:37:39 -143.468313 0.239192 BFGS: 56 15:37:39 -143.478321 0.204556 BFGS: 57 15:37:39 -143.486430 0.168235 BFGS: 58 15:37:40 -143.493532 0.135692 BFGS: 59 15:37:41 -143.499924 0.136560 BFGS: 60 15:37:41 -143.505898 0.130228 BFGS: 61 15:37:41 -143.511783 0.120589 BFGS: 62 15:37:41 -143.517907 0.121703 BFGS: 63 15:37:42 -143.524558 0.118560 BFGS: 64 15:37:42 -143.531968 0.108852 BFGS: 65 15:37:42 -143.537882 0.101559 BFGS: 66 15:37:43 -143.542354 0.086466 BFGS: 67 15:37:43 -143.545670 0.082162 BFGS: 68 15:37:43 -143.548177 0.080605 BFGS: 69 15:37:44 -143.551147 0.079148 BFGS: 70 15:37:44 -143.554177 0.083473 BFGS: 71 15:37:44 -143.557032 0.087656 BFGS: 72 15:37:44 -143.559733 0.079162 BFGS: 73 15:37:45 -143.562473 0.078732 BFGS: 74 15:37:45 -143.564929 0.068774 BFGS: 75 15:37:46 -143.566678 0.068155 BFGS: 76 15:37:46 -143.567924 0.066746 BFGS: 77 15:37:46 -143.569097 0.063272 BFGS: 78 15:37:46 -143.570226 0.057647 BFGS: 79 15:37:46 -143.571127 0.051673 BFGS: 80 15:37:46 -143.571800 0.047046 BFGS: 81 15:37:47 -143.572405 0.043582 BFGS: 82 15:37:47 -143.573020 0.040818 BFGS: 83 15:37:47 -143.573625 0.043666 BFGS: 84 15:37:47 -143.574232 0.046329 BFGS: 85 15:37:48 -143.574908 0.042046 BFGS: 86 15:37:48 -143.575643 0.041788 BFGS: 87 15:37:48 -143.576297 0.041053 BFGS: 88 15:37:48 -143.576820 0.035454 BFGS: 89 15:37:48 -143.577355 0.037986 BFGS: 90 15:37:49 -143.578086 0.039214 BFGS: 91 15:37:49 -143.579005 0.038367 BFGS: 92 15:37:49 -143.579855 0.035653 BFGS: 93 15:37:50 -143.580457 0.035679 BFGS: 94 15:37:50 -143.580973 0.033353 BFGS: 95 15:37:50 -143.581626 0.035951 BFGS: 96 15:37:50 -143.582814 0.047355 BFGS: 97 15:37:50 -143.584212 0.069907 BFGS: 98 15:37:50 -143.584571 0.091444 BFGS: 99 15:37:51 -143.585328 0.074151 BFGS: 100 15:37:51 -143.585880 0.066200 BFGS: 101 15:37:51 -143.586461 0.064318 BFGS: 102 15:37:51 -143.586753 0.065815 BFGS: 103 15:37:51 -143.587215 0.068198 BFGS: 104 15:37:51 -143.587627 0.069471 BFGS: 105 15:37:52 -143.588197 0.070003 BFGS: 106 15:37:52 -143.588937 0.068761 BFGS: 107 15:37:53 -143.589805 0.083716 BFGS: 108 15:37:53 -143.590574 0.088356 BFGS: 109 15:37:53 -143.591295 0.080675 BFGS: 110 15:37:53 -143.592252 0.077759 BFGS: 111 15:37:54 -143.593710 0.084525 BFGS: 112 15:37:54 -143.595494 0.084473 BFGS: 113 15:37:54 -143.596969 0.076509 BFGS: 114 15:37:55 -143.597781 0.066912 BFGS: 115 15:37:55 -143.598221 0.060384 BFGS: 116 15:37:55 -143.598622 0.068767 BFGS: 117 15:37:55 -143.599020 0.075543 BFGS: 118 15:37:56 -143.599319 0.060189 BFGS: 119 15:37:56 -143.599539 0.052682 BFGS: 120 15:37:56 -143.599698 0.045745 BFGS: 121 15:37:56 -143.599851 0.041069 BFGS: 122 15:37:56 -143.599969 0.039515 BFGS: 123 15:37:57 -143.600112 0.041591 BFGS: 124 15:37:57 -143.600227 0.045113 BFGS: 125 15:37:57 -143.600343 0.047619 BFGS: 126 15:37:57 -143.600478 0.047095 BFGS: 127 15:37:58 -143.600668 0.041987 BFGS: 128 15:37:58 -143.600888 0.033098 BFGS: 129 15:37:58 -143.601083 0.029580 BFGS: 130 15:37:58 -143.601239 0.027589 BFGS: 131 15:37:58 -143.601404 0.024776 BFGS: 132 15:37:59 -143.601612 0.022567 BFGS: 133 15:37:59 -143.601829 0.023416 BFGS: 134 15:37:59 -143.601984 0.027629 BFGS: 135 15:38:00 -143.602070 0.026069 BFGS: 136 15:38:00 -143.602128 0.021939 BFGS: 137 15:38:00 -143.602181 0.019143 BFGS: 138 15:38:00 -143.602220 0.018497 BFGS: 139 15:38:00 -143.602242 0.015221 BFGS: 140 15:38:01 -143.602254 0.014254 BFGS: 141 15:38:01 -143.602261 0.014557 BFGS: 142 15:38:01 -143.602266 0.014886 BFGS: 143 15:38:01 -143.602268 0.014922 BFGS: 144 15:38:01 -143.602270 0.014677 BFGS: 145 15:38:01 -143.602273 0.014162 BFGS: 146 15:38:02 -143.602276 0.013509 BFGS: 147 15:38:02 -143.602280 0.013540 BFGS: 148 15:38:02 -143.602284 0.013199 BFGS: 149 15:38:03 -143.602290 0.012466 BFGS: 150 15:38:03 -143.602294 0.012631 BFGS: 151 15:38:03 -143.602299 0.012902 BFGS: 152 15:38:03 -143.602302 0.013024 BFGS: 153 15:38:04 -143.602307 0.012940 BFGS: 154 15:38:04 -143.602312 0.013843 BFGS: 155 15:38:04 -143.602316 0.014461 BFGS: 156 15:38:04 -143.602319 0.014609 BFGS: 157 15:38:05 -143.602322 0.014487 BFGS: 158 15:38:05 -143.602325 0.014194 BFGS: 159 15:38:05 -143.602329 0.013727 BFGS: 160 15:38:05 -143.602333 0.013154 BFGS: 161 15:38:05 -143.602336 0.012744 BFGS: 162 15:38:06 -143.602338 0.012670 BFGS: 163 15:38:06 -143.602340 0.012786 BFGS: 164 15:38:06 -143.602340 0.012915 BFGS: 165 15:38:07 -143.602341 0.013049 BFGS: 166 15:38:07 -143.602342 0.013256 BFGS: 167 15:38:07 -143.602343 0.013543 BFGS: 168 15:38:07 -143.602344 0.013764 BFGS: 169 15:38:08 -143.602344 0.013786 BFGS: 170 15:38:08 -143.602345 0.013614 BFGS: 171 15:38:08 -143.602345 0.013292 BFGS: 172 15:38:08 -143.602346 0.012930 BFGS: 173 15:38:09 -143.602346 0.012639 BFGS: 174 15:38:09 -143.602347 0.012448 BFGS: 175 15:38:09 -143.602347 0.012349 BFGS: 176 15:38:09 -143.602348 0.012348 BFGS: 177 15:38:10 -143.602348 0.012408 BFGS: 178 15:38:10 -143.602349 0.012444 BFGS: 179 15:38:10 -143.602349 0.012409 BFGS: 180 15:38:11 -143.602349 0.012336 BFGS: 181 15:38:11 -143.602350 0.012268 BFGS: 182 15:38:11 -143.602350 0.012207 BFGS: 183 15:38:11 -143.602350 0.012150 BFGS: 184 15:38:11 -143.602351 0.012110 BFGS: 185 15:38:12 -143.602351 0.012124 BFGS: 186 15:38:12 -143.602352 0.012206 BFGS: 187 15:38:12 -143.602353 0.012299 BFGS: 188 15:38:12 -143.602354 0.012325 BFGS: 189 15:38:12 -143.602354 0.012258 BFGS: 190 15:38:13 -143.602355 0.012112 BFGS: 191 15:38:13 -143.602355 0.011931 BFGS: 192 15:38:13 -143.602355 0.011711 BFGS: 193 15:38:14 -143.602356 0.011405 BFGS: 194 15:38:14 -143.602358 0.010983 BFGS: 195 15:38:14 -143.602361 0.010469 BFGS: 196 15:38:14 -143.602365 0.011285 BFGS: 197 15:38:15 -143.602370 0.012255 BFGS: 198 15:38:15 -143.602377 0.012239 BFGS: 199 15:38:15 -143.602385 0.010731 BFGS: 200 15:38:15 -143.602395 0.008790 BFGS: 201 15:38:16 -143.602402 0.008318 BFGS: 202 15:38:16 -143.602405 0.007904 BFGS: 203 15:38:16 -143.602407 0.007674 BFGS: 204 15:38:17 -143.602409 0.007568 BFGS: 205 15:38:17 -143.602412 0.007611 BFGS: 206 15:38:17 -143.602415 0.007778 BFGS: 207 15:38:18 -143.602418 0.008003 BFGS: 208 15:38:18 -143.602420 0.008278 BFGS: 209 15:38:18 -143.602423 0.008626 BFGS: 210 15:38:18 -143.602429 0.008984 BFGS: 211 15:38:18 -143.602437 0.009048 BFGS: 212 15:38:18 -143.602449 0.008285 BFGS: 213 15:38:19 -143.602462 0.006388 BFGS: 214 15:38:19 -143.602474 0.005973 BFGS: 215 15:38:19 -143.602485 0.007315 BFGS: 216 15:38:19 -143.602493 0.006564 BFGS: 217 15:38:19 -143.602497 0.003442 BFGS: 218 15:38:19 -143.602499 0.001550 BFGS: 219 15:38:20 -143.602500 0.001500 BFGS: 220 15:38:20 -143.602500 0.001200 BFGS: 221 15:38:20 -143.602500 0.000732 BFGS: 222 15:38:20 -143.602501 0.000329 BFGS: 223 15:38:21 -143.602501 0.000301 BFGS: 224 15:38:21 -143.602501 0.000226 BFGS: 225 15:38:21 -143.602501 0.000144 BFGS: 226 15:38:21 -143.602501 0.000117 BFGS: 227 15:38:22 -143.602501 0.000082 BFGS: 228 15:38:22 -143.602501 0.000059 BFGS: 229 15:38:22 -143.602501 0.000043 BFGS: 230 15:38:23 -143.602501 0.000027 BFGS: 231 15:38:23 -143.602501 0.000019 BFGS: 232 15:38:23 -143.602501 0.000010 BFGS: 233 15:38:23 -143.602501 0.000008 BFGS: 234 15:38:24 -143.602501 0.000006 BFGS: 235 15:38:24 -143.602501 0.000005 BFGS: 236 15:38:24 -143.602501 0.000003 BFGS: 237 15:38:24 -143.602501 0.000002 BFGS: 238 15:38:24 -143.602501 0.000001 BFGS: 239 15:38:25 -143.602501 0.000001 BFGS: 240 15:38:25 -143.602501 0.000001 BFGS: 241 15:38:25 -143.602501 0.000001 BFGS: 242 15:38:25 -143.602501 0.000001 BFGS: 243 15:38:26 -143.602501 0.000000 BFGS: 244 15:38:26 -143.602501 0.000000 BFGS: 245 15:38:26 -143.602501 0.000000 BFGS: 246 15:38:26 -143.602501 0.000000 BFGS: 247 15:38:26 -143.602501 0.000000 BFGS: 248 15:38:26 -143.602501 0.000000 BFGS: 249 15:38:26 -143.602501 0.000000 BFGS: 250 15:38:26 -143.602501 0.000000 BFGS: 251 15:38:27 -143.602501 0.000000 BFGS: 252 15:38:27 -143.602501 0.000000 BFGS: 253 15:38:27 -143.602501 0.000000 BFGS: 254 15:38:28 -143.602501 0.000000 BFGS: 255 15:38:28 -143.602501 0.000000 BFGS: 256 15:38:28 -143.602501 0.000000 BFGS: 257 15:38:28 -143.602501 0.000000 BFGS: 258 15:38:29 -143.602501 0.000000 BFGS: 259 15:38:29 -143.602501 0.000000 BFGS: 260 15:38:29 -143.602501 0.000000 BFGS: 261 15:38:30 -143.602501 0.000000 BFGS: 262 15:38:30 -143.602501 0.000000 BFGS: 263 15:38:30 -143.602501 0.000000 BFGS: 264 15:38:30 -143.602501 0.000000 BFGS: 265 15:38:30 -143.602501 0.000000 BFGS: 266 15:38:30 -143.602501 0.000000 BFGS: 267 15:38:31 -143.602501 0.000000 BFGS: 268 15:38:31 -143.602501 0.000000 BFGS: 269 15:38:31 -143.602501 0.000000 BFGS: 270 15:38:32 -143.602501 0.000000 BFGS: 271 15:38:32 -143.602501 0.000000 BFGS: 272 15:38:32 -143.602501 0.000000 BFGS: 273 15:38:32 -143.602501 0.000000 BFGS: 274 15:38:32 -143.602501 0.000000 BFGS: 275 15:38:32 -143.602501 0.000000 BFGS: 276 15:38:33 -143.602501 0.000000 BFGS: 277 15:38:33 -143.602501 0.000000 BFGS: 278 15:38:33 -143.602501 0.000000 BFGS: 279 15:38:33 -143.602501 0.000000 BFGS: 280 15:38:33 -143.602501 0.000000 BFGS: 281 15:38:33 -143.602501 0.000000 BFGS: 282 15:38:33 -143.602501 0.000000 BFGS: 283 15:38:34 -143.602501 0.000000 BFGS: 284 15:38:34 -143.602501 0.000000 BFGS: 285 15:38:35 -143.602501 0.000000 BFGS: 286 15:38:35 -143.602501 0.000000 BFGS: 287 15:38:35 -143.602501 0.000000 BFGS: 288 15:38:35 -143.602501 0.000000 BFGS: 289 15:38:36 -143.602501 0.000000 BFGS: 290 15:38:36 -143.602501 0.000000 BFGS: 291 15:38:36 -143.602501 0.000000 BFGS: 292 15:38:36 -143.602501 0.000000 Minimization converged after 292 steps. Maximum force component: 8.281992638506482e-09 eV/Angstrom Maximum stress component: 2.2504065499806444e-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([[4.9329431166700095, -0.025474939889430323, 0.027714821185041733], [0.024199336789730956, 4.528152329971466, 0.15179234868692357], [1.7287554667177583, -0.7393405573006109, 11.26957303470148]]) forces = [[-3.41274228e-09 -6.83428515e-09 -6.56952711e-09] [ 3.41274228e-09 6.83428515e-09 6.56952711e-09] [ 2.55230794e-09 2.10495348e-09 -6.30574323e-10] [-2.55230794e-09 -2.10495348e-09 6.30574323e-10] [-2.10240746e-09 -2.27472299e-09 6.75698725e-10] [ 2.10240746e-09 2.27472299e-09 -6.75698725e-10] [ 3.05710840e-09 6.23543238e-09 5.91616465e-09] [-3.05710840e-09 -6.23543238e-09 -5.91616465e-09] [-3.77351690e-11 4.08460306e-09 9.82877398e-10] [ 3.77351690e-11 -4.08460306e-09 -9.82877398e-10] [ 6.35402595e-09 -1.05891865e-09 8.28199264e-09] [-6.35402595e-09 1.05891865e-09 -8.28199264e-09] [-5.53354738e-09 1.73846180e-09 -6.91423385e-09] [ 5.53354738e-09 -1.73846180e-09 6.91423385e-09] [-1.92988364e-09 -3.76449152e-09 1.36957953e-10] [ 1.92988364e-09 3.76449152e-09 -1.36957953e-10] [ 2.11506057e-10 -1.85489829e-10 4.78176013e-09] [-2.11506057e-10 1.85489829e-10 -4.78176013e-09] [ 4.51916024e-09 -2.74640099e-10 6.65943299e-10] [-4.51916024e-09 2.74640099e-10 -6.65943299e-10] [-2.82535622e-09 8.06137769e-10 -5.94113535e-10] [ 2.82535622e-09 -8.06137769e-10 5.94113535e-10] [ 3.94412066e-10 -4.02490902e-10 -4.54642681e-09] [-3.94412066e-10 4.02490902e-10 4.54642681e-09] [ 3.53734551e-09 7.73517887e-09 1.42741304e-09] [-3.53734551e-09 -7.73517887e-09 -1.42741304e-09] [-3.25071858e-09 -6.28815598e-09 -4.25007371e-10] [ 3.25071858e-09 6.28815598e-09 4.25007371e-10]] stress = [ 1.62097755e-11 7.80270230e-12 1.80739497e-11 -1.72577337e-11 2.25040655e-11 1.05239041e-11] energy per atom = -5.128660736441617 =============================================== 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.