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_002 ==== 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 16:01:07 -136.517428 2.1075 BFGS: 1 16:01:07 -136.733429 2.0937 BFGS: 2 16:01:07 -137.073333 2.0690 BFGS: 3 16:01:07 -137.393838 2.0424 BFGS: 4 16:01:07 -137.696955 2.0139 BFGS: 5 16:01:07 -137.984328 1.9838 BFGS: 6 16:01:07 -138.257363 1.9522 BFGS: 7 16:01:07 -138.517298 1.9194 BFGS: 8 16:01:07 -138.765247 1.8854 BFGS: 9 16:01:07 -139.002219 1.8504 BFGS: 10 16:01:07 -139.229123 1.8147 BFGS: 11 16:01:07 -139.446765 1.7783 BFGS: 12 16:01:07 -139.655851 1.7414 BFGS: 13 16:01:07 -139.856986 1.7040 BFGS: 14 16:01:07 -140.050680 1.6662 BFGS: 15 16:01:07 -140.237356 1.6281 BFGS: 16 16:01:07 -140.417367 1.5895 BFGS: 17 16:01:07 -140.591003 1.5506 BFGS: 18 16:01:07 -140.758506 1.5114 BFGS: 19 16:01:07 -140.920082 1.4717 BFGS: 20 16:01:07 -141.075903 1.4316 BFGS: 21 16:01:07 -141.226123 1.3910 BFGS: 22 16:01:07 -141.370876 1.3500 BFGS: 23 16:01:07 -141.510283 1.3085 BFGS: 24 16:01:07 -141.644454 1.2664 BFGS: 25 16:01:07 -141.773485 1.2239 BFGS: 26 16:01:07 -141.897464 1.1807 BFGS: 27 16:01:07 -142.016463 1.1371 BFGS: 28 16:01:07 -142.130542 1.0929 BFGS: 29 16:01:07 -142.239745 1.0481 BFGS: 30 16:01:07 -142.344102 1.0027 BFGS: 31 16:01:07 -142.443625 0.9568 BFGS: 32 16:01:07 -142.538310 0.9103 BFGS: 33 16:01:07 -142.628132 0.8632 BFGS: 34 16:01:07 -142.713051 0.8156 BFGS: 35 16:01:07 -142.793018 0.7673 BFGS: 36 16:01:07 -142.867974 0.7186 BFGS: 37 16:01:07 -142.937863 0.6692 BFGS: 38 16:01:07 -143.002627 0.6194 BFGS: 39 16:01:07 -143.062214 0.5691 BFGS: 40 16:01:07 -143.116585 0.5185 BFGS: 41 16:01:07 -143.165719 0.4676 BFGS: 42 16:01:07 -143.209633 0.4167 BFGS: 43 16:01:07 -143.248392 0.3658 BFGS: 44 16:01:07 -143.282135 0.3154 BFGS: 45 16:01:07 -143.311105 0.2658 BFGS: 46 16:01:07 -143.335705 0.2722 BFGS: 47 16:01:07 -143.356635 0.3009 BFGS: 48 16:01:07 -143.375272 0.3213 BFGS: 49 16:01:07 -143.394540 0.3223 BFGS: 50 16:01:07 -143.412447 0.2888 BFGS: 51 16:01:07 -143.434069 0.2124 BFGS: 52 16:01:07 -143.444538 0.2246 BFGS: 53 16:01:07 -143.449389 0.2456 BFGS: 54 16:01:07 -143.456919 0.2554 BFGS: 55 16:01:07 -143.468313 0.2392 BFGS: 56 16:01:07 -143.478321 0.2046 BFGS: 57 16:01:07 -143.486430 0.1682 BFGS: 58 16:01:07 -143.493532 0.1357 BFGS: 59 16:01:07 -143.499924 0.1366 BFGS: 60 16:01:07 -143.505898 0.1302 BFGS: 61 16:01:07 -143.511783 0.1206 BFGS: 62 16:01:07 -143.517907 0.1217 BFGS: 63 16:01:07 -143.524558 0.1186 BFGS: 64 16:01:07 -143.531968 0.1089 BFGS: 65 16:01:07 -143.537882 0.1016 BFGS: 66 16:01:07 -143.542354 0.0865 BFGS: 67 16:01:07 -143.545670 0.0822 BFGS: 68 16:01:07 -143.548177 0.0806 BFGS: 69 16:01:07 -143.551147 0.0791 BFGS: 70 16:01:07 -143.554177 0.0835 BFGS: 71 16:01:07 -143.557032 0.0877 BFGS: 72 16:01:07 -143.559733 0.0792 BFGS: 73 16:01:07 -143.562473 0.0787 BFGS: 74 16:01:07 -143.564929 0.0688 BFGS: 75 16:01:07 -143.566678 0.0682 BFGS: 76 16:01:07 -143.567924 0.0667 BFGS: 77 16:01:07 -143.569097 0.0633 BFGS: 78 16:01:08 -143.570226 0.0576 BFGS: 79 16:01:08 -143.571127 0.0517 BFGS: 80 16:01:08 -143.571800 0.0470 BFGS: 81 16:01:08 -143.572405 0.0436 BFGS: 82 16:01:08 -143.573020 0.0408 BFGS: 83 16:01:08 -143.573625 0.0437 BFGS: 84 16:01:08 -143.574232 0.0463 BFGS: 85 16:01:08 -143.574908 0.0420 BFGS: 86 16:01:08 -143.575643 0.0418 BFGS: 87 16:01:08 -143.576297 0.0411 BFGS: 88 16:01:08 -143.576820 0.0355 BFGS: 89 16:01:08 -143.577355 0.0380 BFGS: 90 16:01:08 -143.578086 0.0392 BFGS: 91 16:01:08 -143.579005 0.0384 BFGS: 92 16:01:08 -143.579855 0.0357 BFGS: 93 16:01:08 -143.580457 0.0357 BFGS: 94 16:01:08 -143.580973 0.0334 BFGS: 95 16:01:08 -143.581626 0.0360 BFGS: 96 16:01:08 -143.582814 0.0474 BFGS: 97 16:01:08 -143.584212 0.0699 BFGS: 98 16:01:08 -143.584571 0.0914 BFGS: 99 16:01:08 -143.585328 0.0742 BFGS: 100 16:01:08 -143.585880 0.0662 BFGS: 101 16:01:08 -143.586461 0.0643 BFGS: 102 16:01:08 -143.586753 0.0658 BFGS: 103 16:01:08 -143.587215 0.0682 BFGS: 104 16:01:08 -143.587626 0.0695 BFGS: 105 16:01:08 -143.588197 0.0700 BFGS: 106 16:01:08 -143.588936 0.0688 BFGS: 107 16:01:08 -143.589805 0.0837 BFGS: 108 16:01:08 -143.590574 0.0884 BFGS: 109 16:01:08 -143.591294 0.0807 BFGS: 110 16:01:08 -143.592251 0.0778 BFGS: 111 16:01:08 -143.593710 0.0845 BFGS: 112 16:01:08 -143.595493 0.0845 BFGS: 113 16:01:08 -143.596968 0.0765 BFGS: 114 16:01:08 -143.597780 0.0669 BFGS: 115 16:01:08 -143.598220 0.0604 BFGS: 116 16:01:08 -143.598621 0.0688 BFGS: 117 16:01:08 -143.599019 0.0755 BFGS: 118 16:01:08 -143.599318 0.0602 BFGS: 119 16:01:08 -143.599539 0.0527 BFGS: 120 16:01:08 -143.599697 0.0458 BFGS: 121 16:01:08 -143.599851 0.0411 BFGS: 122 16:01:08 -143.599969 0.0395 BFGS: 123 16:01:08 -143.600111 0.0416 BFGS: 124 16:01:08 -143.600227 0.0451 BFGS: 125 16:01:08 -143.600342 0.0476 BFGS: 126 16:01:08 -143.600478 0.0471 BFGS: 127 16:01:08 -143.600668 0.0420 BFGS: 128 16:01:08 -143.600887 0.0331 BFGS: 129 16:01:08 -143.601082 0.0296 BFGS: 130 16:01:08 -143.601239 0.0276 BFGS: 131 16:01:08 -143.601403 0.0248 BFGS: 132 16:01:08 -143.601611 0.0226 BFGS: 133 16:01:08 -143.601829 0.0234 BFGS: 134 16:01:08 -143.601984 0.0276 BFGS: 135 16:01:08 -143.602069 0.0261 BFGS: 136 16:01:08 -143.602128 0.0219 BFGS: 137 16:01:08 -143.602181 0.0192 BFGS: 138 16:01:08 -143.602219 0.0185 BFGS: 139 16:01:08 -143.602241 0.0152 BFGS: 140 16:01:08 -143.602254 0.0143 BFGS: 141 16:01:08 -143.602261 0.0146 BFGS: 142 16:01:08 -143.602265 0.0149 BFGS: 143 16:01:08 -143.602268 0.0149 BFGS: 144 16:01:08 -143.602270 0.0147 BFGS: 145 16:01:08 -143.602273 0.0142 BFGS: 146 16:01:08 -143.602276 0.0135 BFGS: 147 16:01:08 -143.602280 0.0135 BFGS: 148 16:01:08 -143.602284 0.0132 BFGS: 149 16:01:08 -143.602289 0.0125 BFGS: 150 16:01:08 -143.602294 0.0126 BFGS: 151 16:01:08 -143.602298 0.0129 BFGS: 152 16:01:08 -143.602302 0.0130 BFGS: 153 16:01:08 -143.602307 0.0129 BFGS: 154 16:01:08 -143.602312 0.0139 BFGS: 155 16:01:08 -143.602316 0.0145 BFGS: 156 16:01:08 -143.602319 0.0146 BFGS: 157 16:01:08 -143.602322 0.0145 BFGS: 158 16:01:08 -143.602325 0.0142 BFGS: 159 16:01:08 -143.602329 0.0137 BFGS: 160 16:01:08 -143.602333 0.0132 BFGS: 161 16:01:08 -143.602336 0.0128 BFGS: 162 16:01:08 -143.602338 0.0127 BFGS: 163 16:01:08 -143.602339 0.0128 BFGS: 164 16:01:08 -143.602340 0.0129 BFGS: 165 16:01:08 -143.602341 0.0131 BFGS: 166 16:01:08 -143.602342 0.0133 BFGS: 167 16:01:08 -143.602343 0.0136 BFGS: 168 16:01:08 -143.602343 0.0138 BFGS: 169 16:01:08 -143.602344 0.0138 BFGS: 170 16:01:08 -143.602344 0.0136 BFGS: 171 16:01:08 -143.602345 0.0133 BFGS: 172 16:01:08 -143.602346 0.0129 BFGS: 173 16:01:08 -143.602346 0.0126 BFGS: 174 16:01:08 -143.602347 0.0125 BFGS: 175 16:01:08 -143.602347 0.0124 BFGS: 176 16:01:08 -143.602347 0.0124 BFGS: 177 16:01:08 -143.602348 0.0124 BFGS: 178 16:01:08 -143.602349 0.0125 BFGS: 179 16:01:08 -143.602349 0.0124 BFGS: 180 16:01:08 -143.602349 0.0123 BFGS: 181 16:01:08 -143.602349 0.0123 BFGS: 182 16:01:08 -143.602350 0.0122 BFGS: 183 16:01:08 -143.602350 0.0122 BFGS: 184 16:01:08 -143.602350 0.0121 BFGS: 185 16:01:08 -143.602351 0.0121 BFGS: 186 16:01:08 -143.602352 0.0122 BFGS: 187 16:01:08 -143.602353 0.0123 BFGS: 188 16:01:08 -143.602353 0.0123 BFGS: 189 16:01:08 -143.602354 0.0123 BFGS: 190 16:01:08 -143.602354 0.0121 BFGS: 191 16:01:08 -143.602355 0.0119 BFGS: 192 16:01:08 -143.602355 0.0117 BFGS: 193 16:01:08 -143.602356 0.0114 BFGS: 194 16:01:08 -143.602358 0.0110 BFGS: 195 16:01:08 -143.602360 0.0105 BFGS: 196 16:01:08 -143.602364 0.0113 BFGS: 197 16:01:08 -143.602370 0.0123 BFGS: 198 16:01:08 -143.602376 0.0122 BFGS: 199 16:01:08 -143.602385 0.0107 BFGS: 200 16:01:08 -143.602395 0.0088 BFGS: 201 16:01:08 -143.602402 0.0083 BFGS: 202 16:01:08 -143.602405 0.0079 BFGS: 203 16:01:08 -143.602407 0.0077 BFGS: 204 16:01:08 -143.602409 0.0076 BFGS: 205 16:01:08 -143.602412 0.0076 BFGS: 206 16:01:08 -143.602415 0.0078 BFGS: 207 16:01:08 -143.602417 0.0080 BFGS: 208 16:01:08 -143.602420 0.0083 BFGS: 209 16:01:08 -143.602423 0.0086 BFGS: 210 16:01:08 -143.602429 0.0090 BFGS: 211 16:01:08 -143.602437 0.0091 BFGS: 212 16:01:08 -143.602449 0.0083 BFGS: 213 16:01:08 -143.602462 0.0064 BFGS: 214 16:01:08 -143.602474 0.0060 BFGS: 215 16:01:08 -143.602485 0.0073 BFGS: 216 16:01:08 -143.602493 0.0066 BFGS: 217 16:01:08 -143.602497 0.0034 BFGS: 218 16:01:08 -143.602499 0.0016 BFGS: 219 16:01:08 -143.602500 0.0015 BFGS: 220 16:01:08 -143.602500 0.0012 BFGS: 221 16:01:08 -143.602500 0.0007 BFGS: 222 16:01:08 -143.602501 0.0003 BFGS: 223 16:01:08 -143.602501 0.0003 BFGS: 224 16:01:08 -143.602501 0.0002 BFGS: 225 16:01:08 -143.602501 0.0001 BFGS: 226 16:01:08 -143.602501 0.0001 BFGS: 227 16:01:08 -143.602501 0.0001 BFGS: 228 16:01:08 -143.602501 0.0001 BFGS: 229 16:01:08 -143.602501 0.0000 BFGS: 230 16:01:08 -143.602501 0.0000 BFGS: 231 16:01:08 -143.602501 0.0000 BFGS: 232 16:01:08 -143.602501 0.0000 BFGS: 233 16:01:08 -143.602501 0.0000 BFGS: 234 16:01:08 -143.602501 0.0000 BFGS: 235 16:01:08 -143.602501 0.0000 BFGS: 236 16:01:08 -143.602501 0.0000 BFGS: 237 16:01:08 -143.602501 0.0000 BFGS: 238 16:01:08 -143.602501 0.0000 BFGS: 239 16:01:08 -143.602501 0.0000 BFGS: 240 16:01:08 -143.602501 0.0000 BFGS: 241 16:01:09 -143.602501 0.0000 BFGS: 242 16:01:09 -143.602501 0.0000 BFGS: 243 16:01:09 -143.602501 0.0000 BFGS: 244 16:01:09 -143.602501 0.0000 BFGS: 245 16:01:09 -143.602501 0.0000 BFGS: 246 16:01:09 -143.602501 0.0000 BFGS: 247 16:01:09 -143.602501 0.0000 BFGS: 248 16:01:09 -143.602501 0.0000 BFGS: 249 16:01:09 -143.602501 0.0000 BFGS: 250 16:01:09 -143.602501 0.0000 BFGS: 251 16:01:09 -143.602501 0.0000 BFGS: 252 16:01:09 -143.602501 0.0000 BFGS: 253 16:01:09 -143.602501 0.0000 BFGS: 254 16:01:09 -143.602501 0.0000 BFGS: 255 16:01:09 -143.602501 0.0000 BFGS: 256 16:01:09 -143.602501 0.0000 BFGS: 257 16:01:09 -143.602501 0.0000 BFGS: 258 16:01:09 -143.602501 0.0000 BFGS: 259 16:01:09 -143.602501 0.0000 BFGS: 260 16:01:09 -143.602501 0.0000 BFGS: 261 16:01:09 -143.602501 0.0000 BFGS: 262 16:01:09 -143.602501 0.0000 BFGS: 263 16:01:09 -143.602501 0.0000 BFGS: 264 16:01:09 -143.602501 0.0000 BFGS: 265 16:01:09 -143.602501 0.0000 BFGS: 266 16:01:09 -143.602501 0.0000 BFGS: 267 16:01:09 -143.602501 0.0000 BFGS: 268 16:01:09 -143.602501 0.0000 BFGS: 269 16:01:09 -143.602501 0.0000 BFGS: 270 16:01:09 -143.602501 0.0000 BFGS: 271 16:01:09 -143.602501 0.0000 BFGS: 272 16:01:09 -143.602501 0.0000 BFGS: 273 16:01:09 -143.602501 0.0000 BFGS: 274 16:01:09 -143.602501 0.0000 BFGS: 275 16:01:09 -143.602501 0.0000 BFGS: 276 16:01:09 -143.602501 0.0000 BFGS: 277 16:01:09 -143.602501 0.0000 BFGS: 278 16:01:09 -143.602501 0.0000 BFGS: 279 16:01:09 -143.602501 0.0000 BFGS: 280 16:01:09 -143.602501 0.0000 BFGS: 281 16:01:09 -143.602501 0.0000 BFGS: 282 16:01:09 -143.602501 0.0000 BFGS: 283 16:01:09 -143.602501 0.0000 BFGS: 284 16:01:09 -143.602501 0.0000 BFGS: 285 16:01:09 -143.602501 0.0000 BFGS: 286 16:01:09 -143.602501 0.0000 BFGS: 287 16:01:09 -143.602501 0.0000 BFGS: 288 16:01:09 -143.602501 0.0000 BFGS: 289 16:01:09 -143.602501 0.0000 BFGS: 290 16:01:09 -143.602501 0.0000 BFGS: 291 16:01:09 -143.602501 0.0000 BFGS: 292 16:01:09 -143.602501 0.0000 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.