element(s): ['C', 'Fe'] AFLOW prototype label: A2B5_mC28_15_f_e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['11.8274', '0.4275665', '0.44659012', '81.5056', '0.41328487', '0.8837067', '0.70242178', '0.094352322', '0.9035336', '0.93194864', '0.4066338', '0.78565419', '0.39551601', '0.29387664'] Parameter values for parameter set 1: ['12.1357', '0.40989807', '0.43385219', '78.1354', '0.58118591', '0.6160505', '0.19947948', '0.90490285', '0.59809401', '0.43498172', '0.59873978', '0.71184084', '0.90265553', '0.69440332'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.6162933 0.20242178 0.90564768] [0. 0.58671513 0.25 ] [0.5964664 0.43194864 0.5933662 ] [0.71434581 0.89551601 0.70612336]] spacegroup = 15 cell = [[11.8274, 0, 0], [0, 5.057, 0], [0.78021872203743, 0, 5.224058072589]] ========================================= Step Time Energy fmax BFGS: 0 17:27:19 -97.085315 3.1080 BFGS: 1 17:27:19 -99.689092 3.0786 BFGS: 2 17:27:19 -102.314842 3.4886 BFGS: 3 17:27:19 -104.794927 3.7855 BFGS: 4 17:27:19 -106.861585 3.2769 BFGS: 5 17:27:19 -108.728602 2.7501 BFGS: 6 17:27:19 -110.288104 2.3631 BFGS: 7 17:27:19 -111.740440 3.1658 BFGS: 8 17:27:19 -113.267694 3.6212 BFGS: 9 17:27:20 -115.422272 5.1014 BFGS: 10 17:27:20 -120.660604 8.8024 BFGS: 11 17:27:20 -124.940113 3.7861 BFGS: 12 17:27:20 -127.363883 3.6486 BFGS: 13 17:27:20 -128.743076 3.6686 BFGS: 14 17:27:20 -129.873903 4.2651 BFGS: 15 17:27:20 -130.988259 5.1321 BFGS: 16 17:27:20 -132.035310 5.2969 BFGS: 17 17:27:20 -132.984233 4.9421 BFGS: 18 17:27:20 -133.784491 4.0427 BFGS: 19 17:27:20 -134.493659 2.5228 BFGS: 20 17:27:20 -135.065586 1.9293 BFGS: 21 17:27:20 -135.483942 1.3357 BFGS: 22 17:27:20 -135.804550 1.1946 BFGS: 23 17:27:20 -136.055618 1.0308 BFGS: 24 17:27:20 -136.255089 1.1310 BFGS: 25 17:27:20 -136.436415 1.1744 BFGS: 26 17:27:20 -136.614704 1.1581 BFGS: 27 17:27:20 -136.790679 1.1050 BFGS: 28 17:27:20 -136.961397 1.0183 BFGS: 29 17:27:20 -137.123843 1.0135 BFGS: 30 17:27:20 -137.275386 1.0067 BFGS: 31 17:27:20 -137.413979 0.9599 BFGS: 32 17:27:20 -137.538668 0.8665 BFGS: 33 17:27:20 -137.650538 0.7657 BFGS: 34 17:27:20 -137.752979 0.7803 BFGS: 35 17:27:20 -137.850087 0.7923 BFGS: 36 17:27:20 -137.792999 2.3901 BFGS: 37 17:27:20 -138.010389 0.8268 BFGS: 38 17:27:20 -138.083441 0.8177 BFGS: 39 17:27:20 -138.178254 0.7776 BFGS: 40 17:27:20 -138.241695 0.7236 BFGS: 41 17:27:20 -138.287192 0.6555 BFGS: 42 17:27:20 -138.323369 0.5824 BFGS: 43 17:27:20 -138.357685 0.5133 BFGS: 44 17:27:20 -138.392111 0.4536 BFGS: 45 17:27:20 -138.424291 0.4167 BFGS: 46 17:27:20 -138.452105 0.4176 BFGS: 47 17:27:20 -138.476782 0.3485 BFGS: 48 17:27:20 -138.502610 0.3622 BFGS: 49 17:27:20 -138.529171 0.3313 BFGS: 50 17:27:20 -138.553220 0.2450 BFGS: 51 17:27:20 -138.570491 0.2106 BFGS: 52 17:27:20 -138.578838 0.1876 BFGS: 53 17:27:20 -138.585485 0.1593 BFGS: 54 17:27:20 -138.590541 0.1328 BFGS: 55 17:27:20 -138.597586 0.1359 BFGS: 56 17:27:20 -138.603877 0.1191 BFGS: 57 17:27:20 -138.609209 0.1040 BFGS: 58 17:27:20 -138.613191 0.1127 BFGS: 59 17:27:20 -138.616584 0.1675 BFGS: 60 17:27:20 -138.620205 0.1811 BFGS: 61 17:27:20 -138.624257 0.1965 BFGS: 62 17:27:20 -138.628459 0.2588 BFGS: 63 17:27:20 -138.635061 0.2918 BFGS: 64 17:27:20 -138.642766 0.2452 BFGS: 65 17:27:20 -138.652304 0.2492 BFGS: 66 17:27:20 -138.668692 0.2077 BFGS: 67 17:27:20 -138.682527 0.1492 BFGS: 68 17:27:20 -138.685811 0.1404 BFGS: 69 17:27:20 -138.690644 0.1637 BFGS: 70 17:27:20 -138.695018 0.1414 BFGS: 71 17:27:20 -138.699353 0.1570 BFGS: 72 17:27:20 -138.701904 0.1579 BFGS: 73 17:27:20 -138.703472 0.1565 BFGS: 74 17:27:20 -138.705846 0.1458 BFGS: 75 17:27:20 -138.708557 0.1234 BFGS: 76 17:27:20 -138.711547 0.0872 BFGS: 77 17:27:20 -138.714064 0.0938 BFGS: 78 17:27:20 -138.715928 0.0854 BFGS: 79 17:27:20 -138.716904 0.0477 BFGS: 80 17:27:20 -138.717223 0.0262 BFGS: 81 17:27:20 -138.717296 0.0277 BFGS: 82 17:27:20 -138.717325 0.0285 BFGS: 83 17:27:20 -138.717366 0.0292 BFGS: 84 17:27:20 -138.717439 0.0291 BFGS: 85 17:27:20 -138.717563 0.0310 BFGS: 86 17:27:20 -138.717721 0.0371 BFGS: 87 17:27:20 -138.717849 0.0288 BFGS: 88 17:27:20 -138.717905 0.0131 BFGS: 89 17:27:20 -138.717919 0.0041 BFGS: 90 17:27:20 -138.717922 0.0032 BFGS: 91 17:27:20 -138.717922 0.0031 BFGS: 92 17:27:20 -138.717922 0.0031 BFGS: 93 17:27:20 -138.717923 0.0031 BFGS: 94 17:27:20 -138.717923 0.0030 BFGS: 95 17:27:20 -138.717923 0.0030 BFGS: 96 17:27:20 -138.717923 0.0030 BFGS: 97 17:27:20 -138.717923 0.0030 BFGS: 98 17:27:20 -138.717923 0.0030 BFGS: 99 17:27:20 -138.717923 0.0029 BFGS: 100 17:27:20 -138.717924 0.0026 BFGS: 101 17:27:20 -138.717925 0.0023 BFGS: 102 17:27:20 -138.717928 0.0023 BFGS: 103 17:27:20 -138.717931 0.0015 BFGS: 104 17:27:20 -138.717932 0.0004 BFGS: 105 17:27:20 -138.717932 0.0001 BFGS: 106 17:27:20 -138.717932 0.0000 BFGS: 107 17:27:20 -138.717932 0.0000 BFGS: 108 17:27:20 -138.717932 0.0000 BFGS: 109 17:27:20 -138.717932 0.0000 BFGS: 110 17:27:20 -138.717932 0.0000 Minimization converged after 110 steps. Maximum force component: 8.30803253970558e-09 eV/Angstrom Maximum stress component: 5.010183071757158e-10 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 = [[6.10746972e-01 1.59997389e-01 9.95351613e-01] [3.89253028e-01 1.59997389e-01 5.04648387e-01] [1.10746972e-01 6.59997389e-01 9.95351613e-01] [8.89253028e-01 6.59997389e-01 5.04648387e-01] [3.89253028e-01 8.40002611e-01 4.64838673e-03] [6.10746972e-01 8.40002611e-01 4.95351613e-01] [8.89253028e-01 3.40002611e-01 4.64838673e-03] [1.10746972e-01 3.40002611e-01 4.95351613e-01] [9.96908041e-20 5.03047385e-01 2.50000000e-01] [5.00000000e-01 3.04738492e-03 2.50000000e-01] [0.00000000e+00 4.96952615e-01 7.50000000e-01] [5.00000000e-01 9.96952615e-01 7.50000000e-01] [6.02459186e-01 4.48648591e-01 5.33349961e-01] [3.97540814e-01 4.48648591e-01 9.66650039e-01] [1.02459186e-01 9.48648591e-01 5.33349961e-01] [8.97540814e-01 9.48648591e-01 9.66650039e-01] [3.97540814e-01 5.51351409e-01 4.66650039e-01] [6.02459186e-01 5.51351409e-01 3.33499614e-02] [8.97540814e-01 5.13514092e-02 4.66650039e-01] [1.02459186e-01 5.13514092e-02 3.33499614e-02] [7.16119767e-01 9.15740505e-01 7.87777053e-01] [2.83880233e-01 9.15740505e-01 7.12222947e-01] [2.16119767e-01 4.15740505e-01 7.87777053e-01] [7.83880233e-01 4.15740505e-01 7.12222947e-01] [2.83880233e-01 8.42594946e-02 2.12222947e-01] [7.16119767e-01 8.42594946e-02 2.87777053e-01] [7.83880233e-01 5.84259495e-01 2.12222947e-01] [2.16119767e-01 5.84259495e-01 2.87777053e-01]] cellpar = Cell([[11.540599218012469, -5.231702068533448e-18, -0.5315615648483198], [-2.287044223076374e-18, 4.752397753491341, 3.0590997025058476e-18], [0.5163287428372674, 2.857397678730395e-18, 4.818446026998059]]) forces = [[ 4.03019320e-09 -4.33905179e-09 4.78806241e-09] [-4.03019320e-09 -4.33905179e-09 -4.78806241e-09] [ 4.03019320e-09 -4.33905179e-09 4.78806241e-09] [-4.03019320e-09 -4.33905179e-09 -4.78806241e-09] [-4.03019320e-09 4.33905179e-09 -4.78806241e-09] [ 4.03019320e-09 4.33905179e-09 4.78806241e-09] [-4.03019320e-09 4.33905179e-09 -4.78806241e-09] [ 4.03019320e-09 4.33905179e-09 4.78806241e-09] [-3.99836181e-27 8.30803254e-09 5.34594726e-27] [-3.99836181e-27 8.30803254e-09 5.34594726e-27] [ 3.99949980e-27 -8.30803254e-09 -5.34599967e-27] [ 3.99949980e-27 -8.30803254e-09 -5.34599967e-27] [-4.51802642e-10 1.63644189e-09 -2.63210514e-09] [ 4.51802642e-10 1.63644189e-09 2.63210514e-09] [-4.51802642e-10 1.63644189e-09 -2.63210514e-09] [ 4.51802642e-10 1.63644189e-09 2.63210514e-09] [ 4.51802642e-10 -1.63644189e-09 2.63210514e-09] [-4.51802642e-10 -1.63644189e-09 -2.63210514e-09] [ 4.51802642e-10 -1.63644189e-09 2.63210514e-09] [-4.51802642e-10 -1.63644189e-09 -2.63210514e-09] [-4.16713040e-09 1.73526903e-09 -2.59071090e-09] [ 4.16713040e-09 1.73526903e-09 2.59071090e-09] [-4.16713040e-09 1.73526903e-09 -2.59071090e-09] [ 4.16713040e-09 1.73526903e-09 2.59071090e-09] [ 4.16713040e-09 -1.73526903e-09 2.59071090e-09] [-4.16713040e-09 -1.73526903e-09 -2.59071090e-09] [ 4.16713040e-09 -1.73526903e-09 2.59071090e-09] [-4.16713040e-09 -1.73526903e-09 -2.59071090e-09]] stress = [2.68731110e-11 5.01018307e-10 2.22733972e-10 5.04292353e-26 1.86249152e-10 4.20641174e-26] energy per atom = -4.954211847388509 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.8839495 0.69947948 0.09509715] [0. 0.41881409 0.25 ] [0.90190599 0.93498172 0.40126022] [0.78815916 0.40265553 0.30559668]] spacegroup = 15 cell = [[12.1357, 0, 0], [0, 4.9744, 0], [1.0825023363998, 0, 5.1526174612219]] ========================================= Step Time Energy fmax BFGS: 0 17:27:22 -96.530536 5.2588 BFGS: 1 17:27:22 -99.853728 4.3749 BFGS: 2 17:27:22 -102.283499 3.3314 BFGS: 3 17:27:22 -104.044239 2.8990 BFGS: 4 17:27:22 -105.520916 2.7834 BFGS: 5 17:27:22 -106.799267 2.7051 BFGS: 6 17:27:22 -107.734969 2.5479 BFGS: 7 17:27:22 -108.442806 2.3789 BFGS: 8 17:27:22 -109.020640 2.2543 BFGS: 9 17:27:22 -109.658012 2.1663 BFGS: 10 17:27:22 -110.301635 2.0728 BFGS: 11 17:27:22 -110.870469 1.9806 BFGS: 12 17:27:22 -111.386443 1.8111 BFGS: 13 17:27:22 -111.880410 1.7133 BFGS: 14 17:27:22 -112.352527 1.8468 BFGS: 15 17:27:22 -112.887836 2.1653 BFGS: 16 17:27:22 -113.487686 2.4084 BFGS: 17 17:27:22 -114.102338 2.5587 BFGS: 18 17:27:22 -114.734090 2.5712 BFGS: 19 17:27:22 -115.296220 2.4738 BFGS: 20 17:27:22 -115.793686 2.3426 BFGS: 21 17:27:22 -116.228146 2.2264 BFGS: 22 17:27:22 -116.595564 2.1400 BFGS: 23 17:27:22 -116.913945 2.0847 BFGS: 24 17:27:22 -117.200780 2.0544 BFGS: 25 17:27:22 -117.468138 2.0405 BFGS: 26 17:27:22 -117.724705 2.0361 BFGS: 27 17:27:22 -117.976450 2.0356 BFGS: 28 17:27:22 -118.227352 2.0341 BFGS: 29 17:27:22 -118.479506 2.0277 BFGS: 30 17:27:22 -118.733562 2.0137 BFGS: 31 17:27:22 -118.989020 1.9911 BFGS: 32 17:27:22 -119.244435 1.9609 BFGS: 33 17:27:22 -119.497607 1.9250 BFGS: 34 17:27:22 -119.745927 1.8858 BFGS: 35 17:27:22 -119.987044 1.8453 BFGS: 36 17:27:22 -120.219305 1.8054 BFGS: 37 17:27:22 -120.442032 1.7670 BFGS: 38 17:27:22 -120.655448 1.7308 BFGS: 39 17:27:22 -120.860355 1.6970 BFGS: 40 17:27:22 -121.057593 1.6644 BFGS: 41 17:27:22 -121.247525 1.6318 BFGS: 42 17:27:22 -121.436670 1.5544 BFGS: 43 17:27:22 -121.608791 1.4784 BFGS: 44 17:27:23 -121.795805 1.4084 BFGS: 45 17:27:23 -121.974362 1.3573 BFGS: 46 17:27:23 -122.142548 1.3267 BFGS: 47 17:27:23 -122.292158 1.3149 BFGS: 48 17:27:23 -122.426577 1.2558 BFGS: 49 17:27:23 -122.552299 1.1058 BFGS: 50 17:27:23 -122.675245 0.9995 BFGS: 51 17:27:23 -122.797114 1.2968 BFGS: 52 17:27:23 -122.923691 1.6331 BFGS: 53 17:27:23 -123.051010 1.9603 BFGS: 54 17:27:23 -123.182357 2.2989 BFGS: 55 17:27:23 -123.315956 2.6048 BFGS: 56 17:27:23 -123.460729 2.8805 BFGS: 57 17:27:23 -123.619591 3.1139 BFGS: 58 17:27:23 -123.794665 3.2991 BFGS: 59 17:27:23 -123.991632 3.4456 BFGS: 60 17:27:23 -124.206216 3.5558 BFGS: 61 17:27:23 -124.427612 3.6461 BFGS: 62 17:27:23 -124.763506 3.7924 BFGS: 63 17:27:23 -125.078001 3.8661 BFGS: 64 17:27:23 -125.437536 3.8355 BFGS: 65 17:27:23 -125.871787 3.7072 BFGS: 66 17:27:23 -126.407460 3.5677 BFGS: 67 17:27:23 -126.866839 3.5495 BFGS: 68 17:27:23 -127.267656 3.8229 BFGS: 69 17:27:23 -127.662396 4.0478 BFGS: 70 17:27:23 -128.119700 4.1610 BFGS: 71 17:27:23 -128.653059 3.9713 BFGS: 72 17:27:23 -129.275890 3.1294 BFGS: 73 17:27:23 -129.735565 2.5466 BFGS: 74 17:27:23 -130.067147 2.1808 BFGS: 75 17:27:23 -130.401246 2.0077 BFGS: 76 17:27:23 -130.783857 2.0150 BFGS: 77 17:27:23 -131.191339 2.0450 BFGS: 78 17:27:23 -131.638779 2.0578 BFGS: 79 17:27:23 -132.089021 2.0321 BFGS: 80 17:27:23 -132.549683 1.9567 BFGS: 81 17:27:23 -132.995892 1.8134 BFGS: 82 17:27:23 -133.368657 1.5845 BFGS: 83 17:27:23 -133.619124 1.3015 BFGS: 84 17:27:23 -133.769895 1.0439 BFGS: 85 17:27:23 -133.882868 0.9978 BFGS: 86 17:27:23 -133.987783 0.9742 BFGS: 87 17:27:23 -134.090286 0.9357 BFGS: 88 17:27:23 -134.190142 0.8878 BFGS: 89 17:27:23 -134.285305 0.8363 BFGS: 90 17:27:23 -134.373775 0.7761 BFGS: 91 17:27:23 -134.454106 0.7158 BFGS: 92 17:27:23 -134.525500 0.6537 BFGS: 93 17:27:23 -134.587751 0.5902 BFGS: 94 17:27:23 -134.641214 0.5252 BFGS: 95 17:27:23 -134.685197 0.4810 BFGS: 96 17:27:23 -134.719357 0.5127 BFGS: 97 17:27:23 -134.749818 0.5176 BFGS: 98 17:27:23 -134.783320 0.5018 BFGS: 99 17:27:23 -134.824758 0.4963 BFGS: 100 17:27:23 -134.871294 0.4798 BFGS: 101 17:27:23 -134.904613 0.4624 BFGS: 102 17:27:23 -134.933361 0.4291 BFGS: 103 17:27:23 -134.959105 0.3496 BFGS: 104 17:27:23 -134.980805 0.3532 BFGS: 105 17:27:23 -134.995435 0.3486 BFGS: 106 17:27:23 -135.002666 0.3376 BFGS: 107 17:27:23 -135.014426 0.3144 BFGS: 108 17:27:23 -135.022576 0.3021 BFGS: 109 17:27:23 -135.030413 0.2986 BFGS: 110 17:27:23 -135.037159 0.3057 BFGS: 111 17:27:23 -135.045851 0.3489 BFGS: 112 17:27:23 -135.054883 0.3611 BFGS: 113 17:27:23 -135.063513 0.3546 BFGS: 114 17:27:23 -135.071129 0.3526 BFGS: 115 17:27:23 -135.079120 0.3204 BFGS: 116 17:27:23 -135.088785 0.2756 BFGS: 117 17:27:23 -135.098722 0.2623 BFGS: 118 17:27:23 -135.109471 0.2420 BFGS: 119 17:27:23 -135.121423 0.2069 BFGS: 120 17:27:23 -135.134310 0.1976 BFGS: 121 17:27:23 -135.144435 0.1975 BFGS: 122 17:27:23 -135.149965 0.2023 BFGS: 123 17:27:23 -135.155767 0.2391 BFGS: 124 17:27:23 -135.159499 0.2514 BFGS: 125 17:27:23 -135.166188 0.2476 BFGS: 126 17:27:23 -135.174745 0.2125 BFGS: 127 17:27:23 -135.183725 0.1463 BFGS: 128 17:27:23 -135.189673 0.1075 BFGS: 129 17:27:23 -135.190763 0.1026 BFGS: 130 17:27:23 -135.191344 0.0958 BFGS: 131 17:27:23 -135.191656 0.0917 BFGS: 132 17:27:23 -135.192158 0.0848 BFGS: 133 17:27:23 -135.192685 0.0899 BFGS: 134 17:27:23 -135.193773 0.1042 BFGS: 135 17:27:23 -135.195373 0.1112 BFGS: 136 17:27:23 -135.198146 0.1072 BFGS: 137 17:27:23 -135.201347 0.1269 BFGS: 138 17:27:23 -135.203778 0.0994 BFGS: 139 17:27:23 -135.204669 0.0581 BFGS: 140 17:27:23 -135.204856 0.0462 BFGS: 141 17:27:23 -135.204900 0.0463 BFGS: 142 17:27:23 -135.204936 0.0463 BFGS: 143 17:27:23 -135.204991 0.0462 BFGS: 144 17:27:23 -135.205121 0.0459 BFGS: 145 17:27:23 -135.205437 0.0464 BFGS: 146 17:27:23 -135.206173 0.0507 BFGS: 147 17:27:23 -135.207599 0.0582 BFGS: 148 17:27:23 -135.209191 0.0582 BFGS: 149 17:27:23 -135.210496 0.0452 BFGS: 150 17:27:23 -135.210793 0.0338 BFGS: 151 17:27:23 -135.210837 0.0295 BFGS: 152 17:27:23 -135.210846 0.0287 BFGS: 153 17:27:23 -135.210873 0.0271 BFGS: 154 17:27:23 -135.210926 0.0250 BFGS: 155 17:27:23 -135.211063 0.0208 BFGS: 156 17:27:23 -135.211335 0.0214 BFGS: 157 17:27:23 -135.211752 0.0213 BFGS: 158 17:27:23 -135.212099 0.0174 BFGS: 159 17:27:23 -135.212220 0.0135 BFGS: 160 17:27:23 -135.212237 0.0122 BFGS: 161 17:27:23 -135.212240 0.0120 BFGS: 162 17:27:23 -135.212242 0.0115 BFGS: 163 17:27:23 -135.212242 0.0114 BFGS: 164 17:27:23 -135.212246 0.0107 BFGS: 165 17:27:23 -135.212252 0.0098 BFGS: 166 17:27:23 -135.212270 0.0112 BFGS: 167 17:27:23 -135.212306 0.0140 BFGS: 168 17:27:23 -135.212369 0.0146 BFGS: 169 17:27:23 -135.212431 0.0099 BFGS: 170 17:27:23 -135.212460 0.0032 BFGS: 171 17:27:23 -135.212464 0.0004 BFGS: 172 17:27:23 -135.212464 0.0000 BFGS: 173 17:27:23 -135.212464 0.0000 BFGS: 174 17:27:23 -135.212464 0.0000 BFGS: 175 17:27:23 -135.212464 0.0000 BFGS: 176 17:27:23 -135.212464 0.0000 BFGS: 177 17:27:23 -135.212464 0.0000 BFGS: 178 17:27:23 -135.212464 0.0000 Minimization converged after 178 steps. Maximum force component: 3.3441458244069787e-09 eV/Angstrom Maximum stress component: 1.5091029872014437e-10 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 = [[9.13100521e-01 7.52828340e-01 6.41759120e-02] [8.68994793e-02 7.52828340e-01 4.35824088e-01] [4.13100521e-01 2.52828340e-01 6.41759120e-02] [5.86899479e-01 2.52828340e-01 4.35824088e-01] [8.68994793e-02 2.47171660e-01 9.35824088e-01] [9.13100521e-01 2.47171660e-01 5.64175912e-01] [5.86899479e-01 7.47171660e-01 9.35824088e-01] [4.13100521e-01 7.47171660e-01 5.64175912e-01] [1.00000000e+00 4.64557617e-01 2.50000000e-01] [5.00000000e-01 9.64557617e-01 2.50000000e-01] [9.95772435e-17 5.35442383e-01 7.50000000e-01] [5.00000000e-01 3.54423829e-02 7.50000000e-01] [9.02501722e-01 8.28714212e-01 5.02731151e-01] [9.74982780e-02 8.28714212e-01 9.97268849e-01] [4.02501722e-01 3.28714212e-01 5.02731151e-01] [5.97498278e-01 3.28714212e-01 9.97268849e-01] [9.74982780e-02 1.71285788e-01 4.97268849e-01] [9.02501722e-01 1.71285788e-01 2.73115119e-03] [5.97498278e-01 6.71285788e-01 4.97268849e-01] [4.02501722e-01 6.71285788e-01 2.73115119e-03] [7.98885993e-01 4.90681233e-01 3.40124562e-01] [2.01114007e-01 4.90681233e-01 1.59875438e-01] [2.98885993e-01 9.90681233e-01 3.40124562e-01] [7.01114007e-01 9.90681233e-01 1.59875438e-01] [2.01114007e-01 5.09318767e-01 6.59875438e-01] [7.98885993e-01 5.09318767e-01 8.40124562e-01] [7.01114007e-01 9.31876658e-03 6.59875438e-01] [2.98885993e-01 9.31876658e-03 8.40124562e-01]] cellpar = Cell([[12.261668526017463, -6.97289905041004e-18, -0.06561432518152209], [4.896416338891588e-19, 4.562795053036094, -7.362145794922773e-18], [0.9498516049112267, -7.461508984529826e-18, 4.673906458844026]]) forces = [[-3.34414582e-09 2.42770586e-09 2.96214496e-09] [ 3.34414582e-09 2.42770586e-09 -2.96214496e-09] [-3.34414582e-09 2.42770586e-09 2.96214496e-09] [ 3.34414582e-09 2.42770586e-09 -2.96214496e-09] [ 3.34414582e-09 -2.42770586e-09 -2.96214496e-09] [-3.34414582e-09 -2.42770586e-09 2.96214496e-09] [ 3.34414582e-09 -2.42770586e-09 -2.96214496e-09] [-3.34414582e-09 -2.42770586e-09 2.96214496e-09] [ 1.02202645e-28 9.45407384e-10 -1.52174349e-27] [ 1.01827994e-28 9.45407384e-10 -1.52358703e-27] [-1.04433507e-28 -9.45407384e-10 1.52267820e-27] [-1.10376794e-28 -9.45407384e-10 1.52916938e-27] [-2.57887548e-12 -6.28908064e-10 8.31051693e-10] [ 2.57887548e-12 -6.28908064e-10 -8.31051693e-10] [-2.57887548e-12 -6.28908064e-10 8.31051693e-10] [ 2.57887548e-12 -6.28908064e-10 -8.31051693e-10] [ 2.57887548e-12 6.28908064e-10 -8.31051693e-10] [-2.57887548e-12 6.28908064e-10 8.31051693e-10] [ 2.57887548e-12 6.28908064e-10 -8.31051693e-10] [-2.57887548e-12 6.28908064e-10 8.31051693e-10] [ 9.26943073e-10 9.77235657e-10 9.60052946e-10] [-9.26943073e-10 9.77235657e-10 -9.60052946e-10] [ 9.26943073e-10 9.77235657e-10 9.60052946e-10] [-9.26943073e-10 9.77235657e-10 -9.60052946e-10] [-9.26943073e-10 -9.77235657e-10 -9.60052946e-10] [ 9.26943073e-10 -9.77235657e-10 9.60052946e-10] [-9.26943073e-10 -9.77235657e-10 -9.60052946e-10] [ 9.26943073e-10 -9.77235657e-10 9.60052946e-10]] stress = [ 1.50910299e-10 1.39618094e-10 6.33493879e-11 -1.43874818e-26 5.30726632e-11 -1.20626815e-26] energy per atom = -4.829016581694067 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1