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 18:13:22 -97.606215 5.167056 BFGS: 1 18:13:22 -100.286642 4.748651 BFGS: 2 18:13:22 -102.648450 5.153263 BFGS: 3 18:13:22 -104.585000 5.823064 BFGS: 4 18:13:22 -106.269178 5.648975 BFGS: 5 18:13:22 -107.853638 5.110877 BFGS: 6 18:13:22 -109.336132 4.131424 BFGS: 7 18:13:22 -110.659480 3.666387 BFGS: 8 18:13:23 -112.130700 4.954450 BFGS: 9 18:13:23 -113.572207 7.049197 BFGS: 10 18:13:23 -114.610809 6.474165 BFGS: 11 18:13:23 -115.617524 5.162737 BFGS: 12 18:13:23 -116.814762 3.765451 BFGS: 13 18:13:23 -117.629992 3.947443 BFGS: 14 18:13:23 -118.558411 3.494394 BFGS: 15 18:13:23 -119.402382 2.984917 BFGS: 16 18:13:23 -120.066417 2.532032 BFGS: 17 18:13:23 -120.602373 2.107224 BFGS: 18 18:13:23 -121.061266 2.095480 BFGS: 19 18:13:23 -121.509242 2.087636 BFGS: 20 18:13:23 -121.950111 2.055969 BFGS: 21 18:13:23 -122.372171 2.143329 BFGS: 22 18:13:23 -122.767344 2.194976 BFGS: 23 18:13:23 -123.132527 2.198402 BFGS: 24 18:13:24 -123.442629 2.418631 BFGS: 25 18:13:24 -123.709768 2.459614 BFGS: 26 18:13:24 -123.944885 2.382545 BFGS: 27 18:13:24 -124.157741 2.308188 BFGS: 28 18:13:24 -124.356037 2.215582 BFGS: 29 18:13:24 -124.544807 2.108399 BFGS: 30 18:13:24 -124.727058 1.998942 BFGS: 31 18:13:24 -124.904642 1.894872 BFGS: 32 18:13:24 -125.078774 1.799771 BFGS: 33 18:13:24 -125.250138 1.713620 BFGS: 34 18:13:24 -125.418700 1.631393 BFGS: 35 18:13:24 -125.583667 1.551107 BFGS: 36 18:13:24 -125.743812 1.492361 BFGS: 37 18:13:24 -125.898063 1.427884 BFGS: 38 18:13:24 -126.046027 1.377334 BFGS: 39 18:13:24 -126.186530 1.365066 BFGS: 40 18:13:24 -126.322700 1.336240 BFGS: 41 18:13:24 -126.456260 1.320258 BFGS: 42 18:13:24 -126.588002 1.343531 BFGS: 43 18:13:24 -126.718181 1.345976 BFGS: 44 18:13:25 -126.846723 1.324941 BFGS: 45 18:13:25 -126.973399 1.280889 BFGS: 46 18:13:25 -127.097658 1.215619 BFGS: 47 18:13:25 -127.209789 1.160714 BFGS: 48 18:13:25 -127.321469 1.152932 BFGS: 49 18:13:25 -127.431798 1.205238 BFGS: 50 18:13:25 -127.539651 1.204410 BFGS: 51 18:13:25 -127.644343 1.173285 BFGS: 52 18:13:25 -127.745225 1.120839 BFGS: 53 18:13:25 -127.841543 1.050944 BFGS: 54 18:13:25 -127.932409 0.965255 BFGS: 55 18:13:26 -128.016896 0.877286 BFGS: 56 18:13:26 -128.094452 0.915384 BFGS: 57 18:13:26 -128.165376 0.954045 BFGS: 58 18:13:26 -128.230424 0.987394 BFGS: 59 18:13:26 -128.291024 1.010083 BFGS: 60 18:13:26 -128.349390 1.014849 BFGS: 61 18:13:26 -128.407861 0.995901 BFGS: 62 18:13:26 -128.468035 0.950024 BFGS: 63 18:13:26 -128.530361 0.875921 BFGS: 64 18:13:26 -128.591546 0.778648 BFGS: 65 18:13:26 -128.651361 0.669219 BFGS: 66 18:13:26 -128.709188 0.625662 BFGS: 67 18:13:26 -128.764310 0.575618 BFGS: 68 18:13:26 -128.816000 0.555828 BFGS: 69 18:13:26 -128.860937 0.766765 BFGS: 70 18:13:26 -128.901312 0.858299 BFGS: 71 18:13:26 -128.939356 0.809007 BFGS: 72 18:13:27 -128.980097 0.917467 BFGS: 73 18:13:27 -129.020849 1.230510 BFGS: 74 18:13:27 -129.074794 1.618902 BFGS: 75 18:13:27 -129.129978 2.025089 BFGS: 76 18:13:27 -129.222741 2.486818 BFGS: 77 18:13:27 -129.333748 2.514458 BFGS: 78 18:13:27 -129.494032 2.476282 BFGS: 79 18:13:27 -129.680488 2.367578 BFGS: 80 18:13:27 -129.894580 1.966718 BFGS: 81 18:13:27 -130.213423 2.032062 BFGS: 82 18:13:27 -130.670690 2.042459 BFGS: 83 18:13:27 -130.967081 1.882236 BFGS: 84 18:13:27 -131.159915 1.527101 BFGS: 85 18:13:27 -131.371202 1.203085 BFGS: 86 18:13:27 -131.474306 0.991090 BFGS: 87 18:13:27 -131.576547 1.028085 BFGS: 88 18:13:27 -131.691569 0.918446 BFGS: 89 18:13:27 -131.828081 1.358784 BFGS: 90 18:13:27 -131.971728 1.241853 BFGS: 91 18:13:27 -132.095010 0.951547 BFGS: 92 18:13:27 -132.286137 0.796902 BFGS: 93 18:13:28 -132.358012 0.890764 BFGS: 94 18:13:28 -132.423981 0.581421 BFGS: 95 18:13:28 -132.455523 0.479481 BFGS: 96 18:13:28 -132.481850 0.423575 BFGS: 97 18:13:28 -132.504213 0.425777 BFGS: 98 18:13:28 -132.521579 0.977314 BFGS: 99 18:13:28 -132.524029 0.648022 BFGS: 100 18:13:28 -132.555056 0.383504 BFGS: 101 18:13:28 -132.571692 0.359162 BFGS: 102 18:13:28 -132.586589 0.362498 BFGS: 103 18:13:28 -132.598226 0.467352 BFGS: 104 18:13:28 -132.614078 0.425699 BFGS: 105 18:13:28 -132.624450 0.345973 BFGS: 106 18:13:28 -132.638576 0.259753 BFGS: 107 18:13:28 -132.646861 0.262563 BFGS: 108 18:13:28 -132.654530 0.274809 BFGS: 109 18:13:28 -132.660206 0.250889 BFGS: 110 18:13:28 -132.665352 0.245146 BFGS: 111 18:13:29 -132.669507 0.243652 BFGS: 112 18:13:29 -132.672526 0.226566 BFGS: 113 18:13:29 -132.675508 0.201217 BFGS: 114 18:13:29 -132.678338 0.222588 BFGS: 115 18:13:29 -132.681779 0.238747 BFGS: 116 18:13:29 -132.684789 0.231842 BFGS: 117 18:13:29 -132.687296 0.219187 BFGS: 118 18:13:29 -132.689258 0.209088 BFGS: 119 18:13:29 -132.691075 0.202057 BFGS: 120 18:13:29 -132.692833 0.182202 BFGS: 121 18:13:29 -132.694233 0.162153 BFGS: 122 18:13:29 -132.695427 0.148416 BFGS: 123 18:13:29 -132.696536 0.138118 BFGS: 124 18:13:29 -132.697696 0.126587 BFGS: 125 18:13:29 -132.698855 0.116396 BFGS: 126 18:13:29 -132.699904 0.116182 BFGS: 127 18:13:30 -132.700791 0.107744 BFGS: 128 18:13:30 -132.701588 0.098646 BFGS: 129 18:13:30 -132.702366 0.100575 BFGS: 130 18:13:30 -132.703144 0.104716 BFGS: 131 18:13:30 -132.703919 0.119833 BFGS: 132 18:13:30 -132.704684 0.120656 BFGS: 133 18:13:30 -132.705423 0.104723 BFGS: 134 18:13:30 -132.706144 0.100473 BFGS: 135 18:13:30 -132.706899 0.102007 BFGS: 136 18:13:30 -132.707714 0.101203 BFGS: 137 18:13:30 -132.708520 0.097700 BFGS: 138 18:13:30 -132.709195 0.092523 BFGS: 139 18:13:30 -132.709708 0.087348 BFGS: 140 18:13:30 -132.710128 0.082932 BFGS: 141 18:13:30 -132.710512 0.079321 BFGS: 142 18:13:30 -132.710883 0.076357 BFGS: 143 18:13:30 -132.711244 0.078866 BFGS: 144 18:13:31 -132.711588 0.087249 BFGS: 145 18:13:31 -132.711874 0.093510 BFGS: 146 18:13:31 -132.712069 0.096144 BFGS: 147 18:13:31 -132.712197 0.097233 BFGS: 148 18:13:31 -132.712312 0.098966 BFGS: 149 18:13:31 -132.712451 0.102405 BFGS: 150 18:13:31 -132.712619 0.107225 BFGS: 151 18:13:31 -132.712804 0.111407 BFGS: 152 18:13:31 -132.713006 0.113040 BFGS: 153 18:13:31 -132.713256 0.111490 BFGS: 154 18:13:31 -132.713597 0.106840 BFGS: 155 18:13:31 -132.714004 0.108908 BFGS: 156 18:13:31 -132.714380 0.109057 BFGS: 157 18:13:31 -132.714683 0.108646 BFGS: 158 18:13:31 -132.714991 0.110515 BFGS: 159 18:13:31 -132.715387 0.115765 BFGS: 160 18:13:31 -132.715888 0.123089 BFGS: 161 18:13:31 -132.716446 0.127669 BFGS: 162 18:13:32 -132.717014 0.123889 BFGS: 163 18:13:32 -132.717604 0.108078 BFGS: 164 18:13:32 -132.718217 0.079353 BFGS: 165 18:13:32 -132.718773 0.053946 BFGS: 166 18:13:32 -132.719187 0.057418 BFGS: 167 18:13:32 -132.719496 0.060239 BFGS: 168 18:13:32 -132.719801 0.050612 BFGS: 169 18:13:32 -132.720160 0.045289 BFGS: 170 18:13:32 -132.720537 0.043560 BFGS: 171 18:13:32 -132.720864 0.044292 BFGS: 172 18:13:32 -132.721132 0.043959 BFGS: 173 18:13:32 -132.721384 0.043710 BFGS: 174 18:13:32 -132.721633 0.041797 BFGS: 175 18:13:32 -132.721847 0.048506 BFGS: 176 18:13:32 -132.721998 0.050538 BFGS: 177 18:13:32 -132.722111 0.049761 BFGS: 178 18:13:32 -132.722227 0.047864 BFGS: 179 18:13:32 -132.722369 0.045176 BFGS: 180 18:13:32 -132.722528 0.047620 BFGS: 181 18:13:32 -132.722657 0.043616 BFGS: 182 18:13:32 -132.722730 0.039483 BFGS: 183 18:13:32 -132.722766 0.038757 BFGS: 184 18:13:32 -132.722791 0.037596 BFGS: 185 18:13:32 -132.722816 0.035912 BFGS: 186 18:13:32 -132.722846 0.033718 BFGS: 187 18:13:32 -132.722881 0.031385 BFGS: 188 18:13:32 -132.722914 0.029822 BFGS: 189 18:13:32 -132.722938 0.029603 BFGS: 190 18:13:33 -132.722955 0.030272 BFGS: 191 18:13:33 -132.722972 0.031257 BFGS: 192 18:13:33 -132.722988 0.032121 BFGS: 193 18:13:33 -132.723001 0.032436 BFGS: 194 18:13:33 -132.723008 0.032300 BFGS: 195 18:13:33 -132.723014 0.032089 BFGS: 196 18:13:33 -132.723022 0.031900 BFGS: 197 18:13:33 -132.723036 0.031725 BFGS: 198 18:13:33 -132.723056 0.031474 BFGS: 199 18:13:33 -132.723074 0.031084 BFGS: 200 18:13:33 -132.723086 0.030665 BFGS: 201 18:13:33 -132.723093 0.030212 BFGS: 202 18:13:33 -132.723103 0.029486 BFGS: 203 18:13:33 -132.723119 0.028230 BFGS: 204 18:13:33 -132.723142 0.030478 BFGS: 205 18:13:33 -132.723171 0.032327 BFGS: 206 18:13:33 -132.723203 0.031072 BFGS: 207 18:13:33 -132.723243 0.026931 BFGS: 208 18:13:33 -132.723298 0.028463 BFGS: 209 18:13:33 -132.723369 0.028532 BFGS: 210 18:13:33 -132.723447 0.025962 BFGS: 211 18:13:33 -132.723517 0.022402 BFGS: 212 18:13:33 -132.723576 0.018038 BFGS: 213 18:13:33 -132.723627 0.018222 BFGS: 214 18:13:33 -132.723669 0.018536 BFGS: 215 18:13:33 -132.723694 0.017791 BFGS: 216 18:13:33 -132.723707 0.016804 BFGS: 217 18:13:33 -132.723715 0.015979 BFGS: 218 18:13:33 -132.723723 0.015222 BFGS: 219 18:13:33 -132.723732 0.015239 BFGS: 220 18:13:33 -132.723738 0.015033 BFGS: 221 18:13:34 -132.723743 0.014512 BFGS: 222 18:13:34 -132.723746 0.013978 BFGS: 223 18:13:34 -132.723747 0.014803 BFGS: 224 18:13:34 -132.723749 0.015990 BFGS: 225 18:13:34 -132.723750 0.017064 BFGS: 226 18:13:34 -132.723752 0.017864 BFGS: 227 18:13:34 -132.723753 0.018043 BFGS: 228 18:13:34 -132.723755 0.017565 BFGS: 229 18:13:34 -132.723757 0.016709 BFGS: 230 18:13:34 -132.723760 0.015491 BFGS: 231 18:13:34 -132.723766 0.013724 BFGS: 232 18:13:34 -132.723777 0.013289 BFGS: 233 18:13:34 -132.723796 0.012333 BFGS: 234 18:13:34 -132.723816 0.010721 BFGS: 235 18:13:34 -132.723827 0.009527 BFGS: 236 18:13:34 -132.723831 0.009630 BFGS: 237 18:13:34 -132.723832 0.009891 BFGS: 238 18:13:34 -132.723833 0.010256 BFGS: 239 18:13:34 -132.723833 0.010474 BFGS: 240 18:13:34 -132.723834 0.010872 BFGS: 241 18:13:34 -132.723834 0.010912 BFGS: 242 18:13:34 -132.723834 0.010944 BFGS: 243 18:13:34 -132.723834 0.010939 BFGS: 244 18:13:34 -132.723834 0.010912 BFGS: 245 18:13:34 -132.723834 0.010889 BFGS: 246 18:13:34 -132.723834 0.010837 BFGS: 247 18:13:34 -132.723834 0.010759 BFGS: 248 18:13:34 -132.723834 0.010617 BFGS: 249 18:13:34 -132.723835 0.010728 BFGS: 250 18:13:34 -132.723837 0.012028 BFGS: 251 18:13:34 -132.723843 0.013984 BFGS: 252 18:13:34 -132.723856 0.016538 BFGS: 253 18:13:35 -132.723884 0.018620 BFGS: 254 18:13:35 -132.723928 0.018130 BFGS: 255 18:13:35 -132.723968 0.012117 BFGS: 256 18:13:35 -132.723984 0.003766 BFGS: 257 18:13:35 -132.723986 0.001113 BFGS: 258 18:13:35 -132.723986 0.000455 BFGS: 259 18:13:35 -132.723986 0.000221 BFGS: 260 18:13:35 -132.723986 0.000032 BFGS: 261 18:13:35 -132.723986 0.000003 BFGS: 262 18:13:35 -132.723986 0.000001 BFGS: 263 18:13:35 -132.723986 0.000000 BFGS: 264 18:13:35 -132.723986 0.000000 BFGS: 265 18:13:35 -132.723986 0.000000 BFGS: 266 18:13:35 -132.723986 0.000000 BFGS: 267 18:13:35 -132.723986 0.000000 BFGS: 268 18:13:35 -132.723986 0.000000 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