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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_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 13:47:09 -97.606215 5.1671 BFGS: 1 13:47:10 -100.286642 4.7487 BFGS: 2 13:47:10 -102.648450 5.1533 BFGS: 3 13:47:10 -104.585000 5.8231 BFGS: 4 13:47:10 -106.269178 5.6490 BFGS: 5 13:47:10 -107.853638 5.1109 BFGS: 6 13:47:10 -109.336132 4.1314 BFGS: 7 13:47:10 -110.659480 3.6664 BFGS: 8 13:47:10 -112.130700 4.9545 BFGS: 9 13:47:10 -113.572207 7.0492 BFGS: 10 13:47:10 -114.610809 6.4742 BFGS: 11 13:47:10 -115.617524 5.1627 BFGS: 12 13:47:10 -116.814762 3.7655 BFGS: 13 13:47:10 -117.629992 3.9474 BFGS: 14 13:47:10 -118.558411 3.4944 BFGS: 15 13:47:10 -119.402382 2.9849 BFGS: 16 13:47:10 -120.066417 2.5320 BFGS: 17 13:47:10 -120.602373 2.1072 BFGS: 18 13:47:10 -121.061266 2.0955 BFGS: 19 13:47:10 -121.509242 2.0876 BFGS: 20 13:47:11 -121.950111 2.0560 BFGS: 21 13:47:11 -122.372171 2.1433 BFGS: 22 13:47:11 -122.767344 2.1950 BFGS: 23 13:47:11 -123.132527 2.1984 BFGS: 24 13:47:11 -123.442629 2.4186 BFGS: 25 13:47:11 -123.709768 2.4596 BFGS: 26 13:47:11 -123.944885 2.3825 BFGS: 27 13:47:11 -124.157741 2.3082 BFGS: 28 13:47:11 -124.356037 2.2156 BFGS: 29 13:47:11 -124.544807 2.1084 BFGS: 30 13:47:11 -124.727058 1.9989 BFGS: 31 13:47:11 -124.904642 1.8949 BFGS: 32 13:47:11 -125.078774 1.7998 BFGS: 33 13:47:11 -125.250138 1.7136 BFGS: 34 13:47:11 -125.418700 1.6314 BFGS: 35 13:47:11 -125.583667 1.5511 BFGS: 36 13:47:11 -125.743812 1.4924 BFGS: 37 13:47:11 -125.898063 1.4279 BFGS: 38 13:47:11 -126.046027 1.3773 BFGS: 39 13:47:11 -126.186530 1.3651 BFGS: 40 13:47:11 -126.322700 1.3362 BFGS: 41 13:47:11 -126.456260 1.3203 BFGS: 42 13:47:11 -126.588002 1.3435 BFGS: 43 13:47:11 -126.718181 1.3460 BFGS: 44 13:47:11 -126.846723 1.3249 BFGS: 45 13:47:12 -126.973399 1.2809 BFGS: 46 13:47:12 -127.097658 1.2156 BFGS: 47 13:47:12 -127.209789 1.1607 BFGS: 48 13:47:12 -127.321469 1.1529 BFGS: 49 13:47:12 -127.431798 1.2052 BFGS: 50 13:47:12 -127.539651 1.2044 BFGS: 51 13:47:12 -127.644343 1.1733 BFGS: 52 13:47:12 -127.745225 1.1208 BFGS: 53 13:47:12 -127.841543 1.0509 BFGS: 54 13:47:12 -127.932409 0.9653 BFGS: 55 13:47:12 -128.016896 0.8773 BFGS: 56 13:47:12 -128.094452 0.9154 BFGS: 57 13:47:12 -128.165376 0.9540 BFGS: 58 13:47:12 -128.230424 0.9874 BFGS: 59 13:47:12 -128.291024 1.0101 BFGS: 60 13:47:12 -128.349390 1.0148 BFGS: 61 13:47:12 -128.407861 0.9959 BFGS: 62 13:47:12 -128.468035 0.9500 BFGS: 63 13:47:12 -128.530361 0.8759 BFGS: 64 13:47:12 -128.591546 0.7786 BFGS: 65 13:47:12 -128.651361 0.6692 BFGS: 66 13:47:12 -128.709188 0.6257 BFGS: 67 13:47:12 -128.764310 0.5756 BFGS: 68 13:47:12 -128.816000 0.5558 BFGS: 69 13:47:12 -128.860937 0.7668 BFGS: 70 13:47:12 -128.901312 0.8583 BFGS: 71 13:47:13 -128.939356 0.8090 BFGS: 72 13:47:13 -128.980097 0.9175 BFGS: 73 13:47:13 -129.020849 1.2305 BFGS: 74 13:47:13 -129.074794 1.6189 BFGS: 75 13:47:13 -129.129978 2.0251 BFGS: 76 13:47:13 -129.222741 2.4868 BFGS: 77 13:47:13 -129.333748 2.5145 BFGS: 78 13:47:13 -129.494032 2.4763 BFGS: 79 13:47:13 -129.680488 2.3676 BFGS: 80 13:47:13 -129.894580 1.9667 BFGS: 81 13:47:13 -130.213423 2.0321 BFGS: 82 13:47:13 -130.670690 2.0425 BFGS: 83 13:47:13 -130.967081 1.8822 BFGS: 84 13:47:13 -131.159915 1.5271 BFGS: 85 13:47:13 -131.371202 1.2031 BFGS: 86 13:47:13 -131.474306 0.9911 BFGS: 87 13:47:13 -131.576547 1.0281 BFGS: 88 13:47:13 -131.691569 0.9184 BFGS: 89 13:47:13 -131.828081 1.3588 BFGS: 90 13:47:13 -131.971728 1.2419 BFGS: 91 13:47:14 -132.095010 0.9515 BFGS: 92 13:47:14 -132.286137 0.7969 BFGS: 93 13:47:14 -132.358012 0.8908 BFGS: 94 13:47:14 -132.423981 0.5814 BFGS: 95 13:47:14 -132.455523 0.4795 BFGS: 96 13:47:14 -132.481850 0.4236 BFGS: 97 13:47:14 -132.504213 0.4258 BFGS: 98 13:47:14 -132.521579 0.9773 BFGS: 99 13:47:14 -132.524029 0.6480 BFGS: 100 13:47:14 -132.555056 0.3835 BFGS: 101 13:47:14 -132.571692 0.3592 BFGS: 102 13:47:14 -132.586589 0.3625 BFGS: 103 13:47:14 -132.598226 0.4674 BFGS: 104 13:47:14 -132.614078 0.4257 BFGS: 105 13:47:14 -132.624450 0.3460 BFGS: 106 13:47:14 -132.638576 0.2598 BFGS: 107 13:47:14 -132.646861 0.2626 BFGS: 108 13:47:15 -132.654530 0.2748 BFGS: 109 13:47:15 -132.660206 0.2509 BFGS: 110 13:47:15 -132.665352 0.2451 BFGS: 111 13:47:15 -132.669507 0.2437 BFGS: 112 13:47:15 -132.672526 0.2266 BFGS: 113 13:47:15 -132.675508 0.2012 BFGS: 114 13:47:15 -132.678338 0.2226 BFGS: 115 13:47:15 -132.681779 0.2387 BFGS: 116 13:47:15 -132.684789 0.2318 BFGS: 117 13:47:15 -132.687296 0.2192 BFGS: 118 13:47:15 -132.689258 0.2091 BFGS: 119 13:47:15 -132.691075 0.2021 BFGS: 120 13:47:15 -132.692833 0.1822 BFGS: 121 13:47:15 -132.694233 0.1622 BFGS: 122 13:47:15 -132.695427 0.1484 BFGS: 123 13:47:15 -132.696536 0.1381 BFGS: 124 13:47:15 -132.697696 0.1266 BFGS: 125 13:47:15 -132.698855 0.1164 BFGS: 126 13:47:15 -132.699904 0.1162 BFGS: 127 13:47:16 -132.700791 0.1077 BFGS: 128 13:47:16 -132.701588 0.0986 BFGS: 129 13:47:16 -132.702366 0.1006 BFGS: 130 13:47:16 -132.703144 0.1047 BFGS: 131 13:47:16 -132.703919 0.1198 BFGS: 132 13:47:16 -132.704684 0.1207 BFGS: 133 13:47:16 -132.705423 0.1047 BFGS: 134 13:47:16 -132.706144 0.1005 BFGS: 135 13:47:16 -132.706899 0.1020 BFGS: 136 13:47:16 -132.707714 0.1012 BFGS: 137 13:47:16 -132.708520 0.0977 BFGS: 138 13:47:16 -132.709195 0.0925 BFGS: 139 13:47:16 -132.709708 0.0873 BFGS: 140 13:47:16 -132.710128 0.0829 BFGS: 141 13:47:16 -132.710512 0.0793 BFGS: 142 13:47:16 -132.710883 0.0764 BFGS: 143 13:47:16 -132.711244 0.0789 BFGS: 144 13:47:16 -132.711588 0.0872 BFGS: 145 13:47:16 -132.711874 0.0935 BFGS: 146 13:47:17 -132.712069 0.0961 BFGS: 147 13:47:17 -132.712197 0.0972 BFGS: 148 13:47:17 -132.712312 0.0990 BFGS: 149 13:47:17 -132.712451 0.1024 BFGS: 150 13:47:17 -132.712619 0.1072 BFGS: 151 13:47:17 -132.712804 0.1114 BFGS: 152 13:47:17 -132.713006 0.1130 BFGS: 153 13:47:17 -132.713256 0.1115 BFGS: 154 13:47:17 -132.713597 0.1068 BFGS: 155 13:47:17 -132.714004 0.1089 BFGS: 156 13:47:17 -132.714380 0.1091 BFGS: 157 13:47:17 -132.714683 0.1086 BFGS: 158 13:47:17 -132.714991 0.1105 BFGS: 159 13:47:17 -132.715387 0.1158 BFGS: 160 13:47:17 -132.715888 0.1231 BFGS: 161 13:47:17 -132.716446 0.1277 BFGS: 162 13:47:17 -132.717014 0.1239 BFGS: 163 13:47:17 -132.717604 0.1081 BFGS: 164 13:47:17 -132.718217 0.0794 BFGS: 165 13:47:17 -132.718773 0.0539 BFGS: 166 13:47:17 -132.719187 0.0574 BFGS: 167 13:47:17 -132.719496 0.0602 BFGS: 168 13:47:17 -132.719801 0.0506 BFGS: 169 13:47:17 -132.720160 0.0453 BFGS: 170 13:47:17 -132.720537 0.0436 BFGS: 171 13:47:17 -132.720864 0.0443 BFGS: 172 13:47:17 -132.721132 0.0440 BFGS: 173 13:47:17 -132.721384 0.0437 BFGS: 174 13:47:17 -132.721633 0.0418 BFGS: 175 13:47:18 -132.721847 0.0485 BFGS: 176 13:47:18 -132.721998 0.0505 BFGS: 177 13:47:18 -132.722111 0.0498 BFGS: 178 13:47:18 -132.722227 0.0479 BFGS: 179 13:47:18 -132.722369 0.0452 BFGS: 180 13:47:18 -132.722528 0.0476 BFGS: 181 13:47:18 -132.722657 0.0436 BFGS: 182 13:47:18 -132.722730 0.0395 BFGS: 183 13:47:18 -132.722766 0.0388 BFGS: 184 13:47:18 -132.722791 0.0376 BFGS: 185 13:47:18 -132.722816 0.0359 BFGS: 186 13:47:18 -132.722846 0.0337 BFGS: 187 13:47:18 -132.722881 0.0314 BFGS: 188 13:47:18 -132.722914 0.0298 BFGS: 189 13:47:18 -132.722938 0.0296 BFGS: 190 13:47:18 -132.722955 0.0303 BFGS: 191 13:47:18 -132.722972 0.0313 BFGS: 192 13:47:18 -132.722988 0.0321 BFGS: 193 13:47:18 -132.723001 0.0324 BFGS: 194 13:47:18 -132.723008 0.0323 BFGS: 195 13:47:18 -132.723014 0.0321 BFGS: 196 13:47:18 -132.723022 0.0319 BFGS: 197 13:47:18 -132.723036 0.0317 BFGS: 198 13:47:18 -132.723056 0.0315 BFGS: 199 13:47:18 -132.723074 0.0311 BFGS: 200 13:47:18 -132.723086 0.0307 BFGS: 201 13:47:18 -132.723093 0.0302 BFGS: 202 13:47:18 -132.723103 0.0295 BFGS: 203 13:47:18 -132.723119 0.0282 BFGS: 204 13:47:18 -132.723142 0.0305 BFGS: 205 13:47:18 -132.723171 0.0323 BFGS: 206 13:47:18 -132.723203 0.0311 BFGS: 207 13:47:18 -132.723243 0.0269 BFGS: 208 13:47:18 -132.723298 0.0285 BFGS: 209 13:47:18 -132.723369 0.0285 BFGS: 210 13:47:18 -132.723447 0.0260 BFGS: 211 13:47:18 -132.723517 0.0224 BFGS: 212 13:47:18 -132.723576 0.0180 BFGS: 213 13:47:18 -132.723627 0.0182 BFGS: 214 13:47:18 -132.723669 0.0185 BFGS: 215 13:47:18 -132.723694 0.0178 BFGS: 216 13:47:18 -132.723707 0.0168 BFGS: 217 13:47:18 -132.723715 0.0160 BFGS: 218 13:47:18 -132.723723 0.0152 BFGS: 219 13:47:18 -132.723732 0.0152 BFGS: 220 13:47:18 -132.723738 0.0150 BFGS: 221 13:47:18 -132.723743 0.0145 BFGS: 222 13:47:18 -132.723746 0.0140 BFGS: 223 13:47:18 -132.723747 0.0148 BFGS: 224 13:47:18 -132.723749 0.0160 BFGS: 225 13:47:18 -132.723750 0.0171 BFGS: 226 13:47:18 -132.723752 0.0179 BFGS: 227 13:47:19 -132.723753 0.0180 BFGS: 228 13:47:19 -132.723755 0.0176 BFGS: 229 13:47:19 -132.723757 0.0167 BFGS: 230 13:47:19 -132.723760 0.0155 BFGS: 231 13:47:19 -132.723766 0.0137 BFGS: 232 13:47:19 -132.723777 0.0133 BFGS: 233 13:47:19 -132.723796 0.0123 BFGS: 234 13:47:19 -132.723816 0.0107 BFGS: 235 13:47:19 -132.723827 0.0095 BFGS: 236 13:47:19 -132.723831 0.0096 BFGS: 237 13:47:19 -132.723832 0.0099 BFGS: 238 13:47:19 -132.723833 0.0103 BFGS: 239 13:47:19 -132.723833 0.0105 BFGS: 240 13:47:19 -132.723834 0.0109 BFGS: 241 13:47:19 -132.723834 0.0109 BFGS: 242 13:47:19 -132.723834 0.0109 BFGS: 243 13:47:19 -132.723834 0.0109 BFGS: 244 13:47:19 -132.723834 0.0109 BFGS: 245 13:47:19 -132.723834 0.0109 BFGS: 246 13:47:19 -132.723834 0.0108 BFGS: 247 13:47:19 -132.723834 0.0108 BFGS: 248 13:47:19 -132.723834 0.0106 BFGS: 249 13:47:19 -132.723835 0.0107 BFGS: 250 13:47:19 -132.723837 0.0120 BFGS: 251 13:47:19 -132.723843 0.0140 BFGS: 252 13:47:19 -132.723856 0.0165 BFGS: 253 13:47:19 -132.723884 0.0186 BFGS: 254 13:47:19 -132.723928 0.0181 BFGS: 255 13:47:19 -132.723968 0.0121 BFGS: 256 13:47:19 -132.723984 0.0038 BFGS: 257 13:47:19 -132.723986 0.0011 BFGS: 258 13:47:19 -132.723986 0.0005 BFGS: 259 13:47:19 -132.723986 0.0002 BFGS: 260 13:47:19 -132.723986 0.0000 BFGS: 261 13:47:19 -132.723986 0.0000 BFGS: 262 13:47:19 -132.723986 0.0000 BFGS: 263 13:47:20 -132.723986 0.0000 BFGS: 264 13:47:20 -132.723986 0.0000 BFGS: 265 13:47:20 -132.723986 0.0000 BFGS: 266 13:47:20 -132.723986 0.0000 BFGS: 267 13:47:20 -132.723986 0.0000 BFGS: 268 13:47:20 -132.723986 0.0000 Minimization converged after 268 steps. Maximum force component: 5.792984522634552e-09 eV/Angstrom Maximum stress component: 8.092839918560627e-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 = [[0.09572283 0.54697774 0.62534419] [0.90427717 0.45302226 0.37465581] [0.53278416 0.04350909 0.34125358] [0.46721584 0.95649091 0.65874642] [0.53758533 0.54970526 0.84078973] [0.46241467 0.45029474 0.15921027] [0.09857438 0.04994004 0.12156122] [0.90142562 0.95005996 0.87843878] [0.47581557 0.36925919 0.66507859] [0.52418443 0.63074081 0.33492141] [0.04464487 0.810123 0.34099125] [0.95535513 0.189877 0.65900875] [0.0633736 0.29532512 0.83590446] [0.9366264 0.70467488 0.16409554] [0.46564882 0.86196539 0.16648548] [0.53435118 0.13803461 0.83351452] [0.27132336 0.86300036 0.52696763] [0.72867664 0.13699964 0.47303237] [0.25996047 0.37659395 0.46307131] [0.74003953 0.62340605 0.53692869] [0.26910279 0.8808829 0.96218797] [0.73089721 0.1191171 0.03781203] [0.2671861 0.36795649 0.02606634] [0.7328139 0.63204351 0.97393366] [0.23249334 0.80174788 0.76697481] [0.76750666 0.19825212 0.23302519] [0.22925302 0.29062503 0.26635257] [0.77074698 0.70937497 0.73364743]] cellpar = Cell([[4.755390341300861, 0.3397090852103068, -0.16294767488511147], [0.40228111316154036, 4.5787563147727495, 0.10774139026005876], [1.147230429041359, -1.1244620457793522, 11.806118528075386]]) forces = [[-1.31894835e-09 4.19834495e-10 -1.44911929e-09] [ 1.31894835e-09 -4.19834495e-10 1.44911929e-09] [ 1.49894508e-09 1.36992920e-09 -5.79298452e-09] [-1.49894508e-09 -1.36992920e-09 5.79298452e-09] [-9.70992869e-10 9.61194804e-10 2.98167627e-09] [ 9.70992869e-10 -9.61194804e-10 -2.98167627e-09] [-2.90477830e-09 -7.85634529e-10 4.35352871e-09] [ 2.90477830e-09 7.85634529e-10 -4.35352871e-09] [ 1.78624877e-09 -4.36236166e-09 -2.18771672e-09] [-1.78624877e-09 4.36236166e-09 2.18771672e-09] [ 9.27918409e-10 -5.80673114e-11 -4.06866610e-10] [-9.27918409e-10 5.80673114e-11 4.06866610e-10] [ 5.65628627e-10 -1.08271505e-09 1.11932568e-09] [-5.65628627e-10 1.08271505e-09 -1.11932568e-09] [-5.09321509e-10 -1.71824215e-09 2.05195005e-09] [ 5.09321509e-10 1.71824215e-09 -2.05195005e-09] [ 1.53691043e-09 -2.04003991e-09 -7.95646687e-10] [-1.53691043e-09 2.04003991e-09 7.95646687e-10] [ 1.08557844e-09 -9.82519309e-10 2.02932790e-09] [-1.08557844e-09 9.82519309e-10 -2.02932790e-09] [ 9.31537736e-10 1.01960880e-09 -1.38785563e-09] [-9.31537736e-10 -1.01960880e-09 1.38785563e-09] [-2.43539106e-10 -1.89290777e-10 1.48340189e-09] [ 2.43539106e-10 1.89290777e-10 -1.48340189e-09] [-2.77508088e-09 1.66222231e-09 7.23945418e-10] [ 2.77508088e-09 -1.66222231e-09 -7.23945418e-10] [-5.65656341e-10 6.37167097e-10 -2.95856913e-09] [ 5.65656341e-10 -6.37167097e-10 2.95856913e-09]] stress = [-8.09283992e-11 7.16690737e-12 -2.89267082e-11 4.20463559e-11 -4.42419785e-12 -2.41145498e-11] energy per atom = -4.740142365887496 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0