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 10:33:08 -97.085315 3.1080 BFGS: 1 10:33:09 -99.689092 3.0786 BFGS: 2 10:33:09 -102.314842 3.4886 BFGS: 3 10:33:09 -104.794927 3.7855 BFGS: 4 10:33:09 -106.861585 3.2769 BFGS: 5 10:33:09 -108.728602 2.7501 BFGS: 6 10:33:09 -110.288104 2.3631 BFGS: 7 10:33:09 -111.740440 3.1658 BFGS: 8 10:33:09 -113.267694 3.6212 BFGS: 9 10:33:09 -115.422272 5.1014 BFGS: 10 10:33:09 -120.660604 8.8024 BFGS: 11 10:33:09 -124.940113 3.7861 BFGS: 12 10:33:09 -127.363883 3.6486 BFGS: 13 10:33:09 -128.743076 3.6686 BFGS: 14 10:33:09 -129.873903 4.2651 BFGS: 15 10:33:09 -130.988259 5.1321 BFGS: 16 10:33:09 -132.035310 5.2969 BFGS: 17 10:33:09 -132.984233 4.9421 BFGS: 18 10:33:09 -133.784491 4.0427 BFGS: 19 10:33:09 -134.493659 2.5228 BFGS: 20 10:33:09 -135.065586 1.9293 BFGS: 21 10:33:09 -135.483942 1.3357 BFGS: 22 10:33:09 -135.804550 1.1946 BFGS: 23 10:33:09 -136.055618 1.0308 BFGS: 24 10:33:09 -136.255089 1.1310 BFGS: 25 10:33:09 -136.436415 1.1744 BFGS: 26 10:33:09 -136.614704 1.1581 BFGS: 27 10:33:09 -136.790679 1.1050 BFGS: 28 10:33:09 -136.961397 1.0183 BFGS: 29 10:33:09 -137.123843 1.0135 BFGS: 30 10:33:09 -137.275386 1.0067 BFGS: 31 10:33:09 -137.413979 0.9599 BFGS: 32 10:33:09 -137.538668 0.8665 BFGS: 33 10:33:09 -137.650538 0.7657 BFGS: 34 10:33:09 -137.752979 0.7803 BFGS: 35 10:33:09 -137.850087 0.7923 BFGS: 36 10:33:09 -137.792999 2.3901 BFGS: 37 10:33:09 -138.010389 0.8268 BFGS: 38 10:33:09 -138.083441 0.8177 BFGS: 39 10:33:09 -138.178254 0.7776 BFGS: 40 10:33:09 -138.241695 0.7236 BFGS: 41 10:33:09 -138.287192 0.6555 BFGS: 42 10:33:09 -138.323369 0.5824 BFGS: 43 10:33:09 -138.357685 0.5133 BFGS: 44 10:33:09 -138.392111 0.4536 BFGS: 45 10:33:09 -138.424291 0.4167 BFGS: 46 10:33:09 -138.452105 0.4176 BFGS: 47 10:33:10 -138.476782 0.3485 BFGS: 48 10:33:10 -138.502610 0.3622 BFGS: 49 10:33:10 -138.529171 0.3313 BFGS: 50 10:33:10 -138.553220 0.2450 BFGS: 51 10:33:10 -138.570491 0.2106 BFGS: 52 10:33:10 -138.578838 0.1876 BFGS: 53 10:33:10 -138.585485 0.1593 BFGS: 54 10:33:10 -138.590541 0.1328 BFGS: 55 10:33:10 -138.597586 0.1359 BFGS: 56 10:33:10 -138.603877 0.1191 BFGS: 57 10:33:10 -138.609209 0.1040 BFGS: 58 10:33:10 -138.613191 0.1127 BFGS: 59 10:33:10 -138.616584 0.1675 BFGS: 60 10:33:10 -138.620205 0.1811 BFGS: 61 10:33:10 -138.624257 0.1965 BFGS: 62 10:33:10 -138.628459 0.2588 BFGS: 63 10:33:10 -138.635061 0.2918 BFGS: 64 10:33:10 -138.642766 0.2452 BFGS: 65 10:33:10 -138.652304 0.2492 BFGS: 66 10:33:10 -138.668692 0.2077 BFGS: 67 10:33:10 -138.682527 0.1492 BFGS: 68 10:33:10 -138.685811 0.1404 BFGS: 69 10:33:10 -138.690644 0.1637 BFGS: 70 10:33:10 -138.695018 0.1414 BFGS: 71 10:33:10 -138.699353 0.1570 BFGS: 72 10:33:10 -138.701904 0.1579 BFGS: 73 10:33:10 -138.703472 0.1565 BFGS: 74 10:33:10 -138.705846 0.1458 BFGS: 75 10:33:10 -138.708557 0.1234 BFGS: 76 10:33:10 -138.711547 0.0872 BFGS: 77 10:33:10 -138.714064 0.0938 BFGS: 78 10:33:10 -138.715928 0.0854 BFGS: 79 10:33:10 -138.716904 0.0477 BFGS: 80 10:33:10 -138.717223 0.0262 BFGS: 81 10:33:10 -138.717296 0.0277 BFGS: 82 10:33:10 -138.717325 0.0285 BFGS: 83 10:33:10 -138.717366 0.0292 BFGS: 84 10:33:10 -138.717439 0.0291 BFGS: 85 10:33:10 -138.717563 0.0310 BFGS: 86 10:33:10 -138.717721 0.0371 BFGS: 87 10:33:10 -138.717849 0.0288 BFGS: 88 10:33:10 -138.717905 0.0131 BFGS: 89 10:33:10 -138.717919 0.0041 BFGS: 90 10:33:11 -138.717922 0.0032 BFGS: 91 10:33:11 -138.717922 0.0031 BFGS: 92 10:33:11 -138.717922 0.0031 BFGS: 93 10:33:11 -138.717923 0.0031 BFGS: 94 10:33:11 -138.717923 0.0030 BFGS: 95 10:33:11 -138.717923 0.0030 BFGS: 96 10:33:11 -138.717923 0.0030 BFGS: 97 10:33:11 -138.717923 0.0030 BFGS: 98 10:33:11 -138.717923 0.0030 BFGS: 99 10:33:11 -138.717923 0.0029 BFGS: 100 10:33:11 -138.717924 0.0026 BFGS: 101 10:33:11 -138.717925 0.0023 BFGS: 102 10:33:11 -138.717928 0.0023 BFGS: 103 10:33:11 -138.717931 0.0015 BFGS: 104 10:33:11 -138.717932 0.0004 BFGS: 105 10:33:11 -138.717932 0.0001 BFGS: 106 10:33:11 -138.717932 0.0000 BFGS: 107 10:33:11 -138.717932 0.0000 BFGS: 108 10:33:11 -138.717932 0.0000 BFGS: 109 10:33:11 -138.717932 0.0000 BFGS: 110 10:33:11 -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 10:33:15 -96.530536 5.2588 BFGS: 1 10:33:15 -99.853728 4.3749 BFGS: 2 10:33:15 -102.283499 3.3314 BFGS: 3 10:33:15 -104.044239 2.8990 BFGS: 4 10:33:15 -105.520916 2.7834 BFGS: 5 10:33:15 -106.799267 2.7051 BFGS: 6 10:33:15 -107.734969 2.5479 BFGS: 7 10:33:15 -108.442806 2.3789 BFGS: 8 10:33:15 -109.020640 2.2543 BFGS: 9 10:33:15 -109.658012 2.1663 BFGS: 10 10:33:15 -110.301635 2.0728 BFGS: 11 10:33:15 -110.870469 1.9806 BFGS: 12 10:33:16 -111.386443 1.8111 BFGS: 13 10:33:16 -111.880410 1.7133 BFGS: 14 10:33:16 -112.352527 1.8468 BFGS: 15 10:33:16 -112.887836 2.1653 BFGS: 16 10:33:16 -113.487686 2.4084 BFGS: 17 10:33:16 -114.102338 2.5587 BFGS: 18 10:33:16 -114.734090 2.5712 BFGS: 19 10:33:16 -115.296220 2.4738 BFGS: 20 10:33:16 -115.793686 2.3426 BFGS: 21 10:33:16 -116.228146 2.2264 BFGS: 22 10:33:16 -116.595564 2.1400 BFGS: 23 10:33:16 -116.913945 2.0847 BFGS: 24 10:33:16 -117.200780 2.0544 BFGS: 25 10:33:16 -117.468138 2.0405 BFGS: 26 10:33:16 -117.724705 2.0361 BFGS: 27 10:33:16 -117.976450 2.0356 BFGS: 28 10:33:16 -118.227352 2.0341 BFGS: 29 10:33:16 -118.479506 2.0277 BFGS: 30 10:33:16 -118.733562 2.0137 BFGS: 31 10:33:16 -118.989020 1.9911 BFGS: 32 10:33:16 -119.244435 1.9609 BFGS: 33 10:33:16 -119.497607 1.9250 BFGS: 34 10:33:16 -119.745927 1.8858 BFGS: 35 10:33:16 -119.987044 1.8453 BFGS: 36 10:33:16 -120.219305 1.8054 BFGS: 37 10:33:16 -120.442032 1.7670 BFGS: 38 10:33:16 -120.655448 1.7308 BFGS: 39 10:33:16 -120.860355 1.6970 BFGS: 40 10:33:16 -121.057593 1.6644 BFGS: 41 10:33:16 -121.247525 1.6318 BFGS: 42 10:33:16 -121.436670 1.5544 BFGS: 43 10:33:16 -121.608791 1.4784 BFGS: 44 10:33:16 -121.795805 1.4084 BFGS: 45 10:33:16 -121.974362 1.3573 BFGS: 46 10:33:16 -122.142548 1.3267 BFGS: 47 10:33:16 -122.292158 1.3149 BFGS: 48 10:33:16 -122.426577 1.2558 BFGS: 49 10:33:16 -122.552299 1.1058 BFGS: 50 10:33:16 -122.675245 0.9995 BFGS: 51 10:33:16 -122.797114 1.2968 BFGS: 52 10:33:17 -122.923691 1.6331 BFGS: 53 10:33:17 -123.051010 1.9603 BFGS: 54 10:33:17 -123.182357 2.2989 BFGS: 55 10:33:17 -123.315956 2.6048 BFGS: 56 10:33:17 -123.460729 2.8805 BFGS: 57 10:33:17 -123.619591 3.1139 BFGS: 58 10:33:17 -123.794665 3.2991 BFGS: 59 10:33:17 -123.991632 3.4456 BFGS: 60 10:33:17 -124.206216 3.5558 BFGS: 61 10:33:17 -124.427612 3.6461 BFGS: 62 10:33:17 -124.763506 3.7924 BFGS: 63 10:33:17 -125.078001 3.8661 BFGS: 64 10:33:17 -125.437536 3.8355 BFGS: 65 10:33:17 -125.871786 3.7072 BFGS: 66 10:33:17 -126.407458 3.5677 BFGS: 67 10:33:17 -126.866838 3.5495 BFGS: 68 10:33:17 -127.267655 3.8229 BFGS: 69 10:33:17 -127.662394 4.0478 BFGS: 70 10:33:17 -128.119698 4.1610 BFGS: 71 10:33:17 -128.653057 3.9713 BFGS: 72 10:33:17 -129.275887 3.1294 BFGS: 73 10:33:17 -129.735562 2.5466 BFGS: 74 10:33:17 -130.067145 2.1808 BFGS: 75 10:33:17 -130.401244 2.0077 BFGS: 76 10:33:17 -130.783857 2.0150 BFGS: 77 10:33:17 -131.191340 2.0450 BFGS: 78 10:33:17 -131.638780 2.0578 BFGS: 79 10:33:17 -132.089021 2.0321 BFGS: 80 10:33:17 -132.549683 1.9567 BFGS: 81 10:33:17 -132.995891 1.8134 BFGS: 82 10:33:17 -133.368654 1.5845 BFGS: 83 10:33:17 -133.619121 1.3015 BFGS: 84 10:33:17 -133.769893 1.0439 BFGS: 85 10:33:17 -133.882866 0.9978 BFGS: 86 10:33:18 -133.987781 0.9742 BFGS: 87 10:33:18 -134.090284 0.9357 BFGS: 88 10:33:18 -134.190140 0.8878 BFGS: 89 10:33:18 -134.285304 0.8363 BFGS: 90 10:33:18 -134.373773 0.7761 BFGS: 91 10:33:18 -134.454105 0.7158 BFGS: 92 10:33:18 -134.525499 0.6537 BFGS: 93 10:33:18 -134.587750 0.5902 BFGS: 94 10:33:18 -134.641213 0.5252 BFGS: 95 10:33:18 -134.685196 0.4810 BFGS: 96 10:33:18 -134.719356 0.5127 BFGS: 97 10:33:18 -134.749818 0.5176 BFGS: 98 10:33:18 -134.783319 0.5018 BFGS: 99 10:33:18 -134.824758 0.4963 BFGS: 100 10:33:18 -134.871293 0.4798 BFGS: 101 10:33:18 -134.904612 0.4624 BFGS: 102 10:33:18 -134.933360 0.4291 BFGS: 103 10:33:18 -134.959104 0.3496 BFGS: 104 10:33:18 -134.980804 0.3532 BFGS: 105 10:33:18 -134.995434 0.3486 BFGS: 106 10:33:18 -135.002665 0.3376 BFGS: 107 10:33:18 -135.014425 0.3144 BFGS: 108 10:33:18 -135.022575 0.3021 BFGS: 109 10:33:18 -135.030412 0.2986 BFGS: 110 10:33:18 -135.037158 0.3057 BFGS: 111 10:33:18 -135.045851 0.3489 BFGS: 112 10:33:18 -135.054883 0.3611 BFGS: 113 10:33:18 -135.063512 0.3546 BFGS: 114 10:33:18 -135.071128 0.3526 BFGS: 115 10:33:18 -135.079119 0.3204 BFGS: 116 10:33:18 -135.088785 0.2756 BFGS: 117 10:33:18 -135.098721 0.2623 BFGS: 118 10:33:18 -135.109470 0.2420 BFGS: 119 10:33:18 -135.121423 0.2069 BFGS: 120 10:33:18 -135.134309 0.1976 BFGS: 121 10:33:19 -135.144434 0.1975 BFGS: 122 10:33:19 -135.149964 0.2023 BFGS: 123 10:33:19 -135.155767 0.2391 BFGS: 124 10:33:19 -135.159498 0.2514 BFGS: 125 10:33:19 -135.166187 0.2476 BFGS: 126 10:33:19 -135.174745 0.2126 BFGS: 127 10:33:19 -135.183724 0.1463 BFGS: 128 10:33:19 -135.189673 0.1075 BFGS: 129 10:33:19 -135.190763 0.1026 BFGS: 130 10:33:19 -135.191344 0.0958 BFGS: 131 10:33:19 -135.191656 0.0917 BFGS: 132 10:33:19 -135.192158 0.0848 BFGS: 133 10:33:19 -135.192685 0.0899 BFGS: 134 10:33:19 -135.193773 0.1042 BFGS: 135 10:33:19 -135.195373 0.1112 BFGS: 136 10:33:19 -135.198146 0.1072 BFGS: 137 10:33:19 -135.201347 0.1269 BFGS: 138 10:33:19 -135.203778 0.0994 BFGS: 139 10:33:19 -135.204669 0.0581 BFGS: 140 10:33:19 -135.204856 0.0462 BFGS: 141 10:33:19 -135.204900 0.0463 BFGS: 142 10:33:19 -135.204936 0.0463 BFGS: 143 10:33:19 -135.204991 0.0462 BFGS: 144 10:33:19 -135.205121 0.0459 BFGS: 145 10:33:19 -135.205437 0.0464 BFGS: 146 10:33:19 -135.206173 0.0507 BFGS: 147 10:33:19 -135.207599 0.0582 BFGS: 148 10:33:19 -135.209191 0.0582 BFGS: 149 10:33:19 -135.210496 0.0452 BFGS: 150 10:33:19 -135.210793 0.0338 BFGS: 151 10:33:19 -135.210837 0.0295 BFGS: 152 10:33:19 -135.210846 0.0287 BFGS: 153 10:33:19 -135.210873 0.0271 BFGS: 154 10:33:19 -135.210926 0.0250 BFGS: 155 10:33:19 -135.211063 0.0208 BFGS: 156 10:33:19 -135.211335 0.0214 BFGS: 157 10:33:19 -135.211752 0.0213 BFGS: 158 10:33:20 -135.212099 0.0175 BFGS: 159 10:33:20 -135.212220 0.0135 BFGS: 160 10:33:20 -135.212237 0.0122 BFGS: 161 10:33:20 -135.212240 0.0120 BFGS: 162 10:33:20 -135.212242 0.0115 BFGS: 163 10:33:20 -135.212242 0.0114 BFGS: 164 10:33:20 -135.212246 0.0107 BFGS: 165 10:33:20 -135.212252 0.0098 BFGS: 166 10:33:20 -135.212270 0.0112 BFGS: 167 10:33:20 -135.212306 0.0140 BFGS: 168 10:33:20 -135.212369 0.0146 BFGS: 169 10:33:20 -135.212431 0.0099 BFGS: 170 10:33:20 -135.212460 0.0032 BFGS: 171 10:33:20 -135.212464 0.0004 BFGS: 172 10:33:20 -135.212464 0.0000 BFGS: 173 10:33:20 -135.212464 0.0000 BFGS: 174 10:33:20 -135.212464 0.0000 BFGS: 175 10:33:20 -135.212464 0.0000 BFGS: 176 10:33:20 -135.212464 0.0000 BFGS: 177 10:33:20 -135.212464 0.0000 BFGS: 178 10:33:20 -135.212464 0.0000 Minimization converged after 178 steps. Maximum force component: 3.3438141164385975e-09 eV/Angstrom Maximum stress component: 1.5087901982184774e-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 = [[0.91310052 0.75282834 0.06417591] [0.08689948 0.75282834 0.43582409] [0.41310052 0.25282834 0.06417591] [0.58689948 0.25282834 0.43582409] [0.08689948 0.24717166 0.93582409] [0.91310052 0.24717166 0.56417591] [0.58689948 0.74717166 0.93582409] [0.41310052 0.74717166 0.56417591] [1. 0.46455762 0.25 ] [0.5 0.96455762 0.25 ] [1. 0.53544238 0.75 ] [0.5 0.03544238 0.75 ] [0.90250172 0.82871421 0.50273115] [0.09749828 0.82871421 0.99726885] [0.40250172 0.32871421 0.50273115] [0.59749828 0.32871421 0.99726885] [0.09749828 0.17128579 0.49726885] [0.90250172 0.17128579 0.00273115] [0.59749828 0.67128579 0.49726885] [0.40250172 0.67128579 0.00273115] [0.79888599 0.49068123 0.34012456] [0.20111401 0.49068123 0.15987544] [0.29888599 0.99068123 0.34012456] [0.70111401 0.99068123 0.15987544] [0.20111401 0.50931877 0.65987544] [0.79888599 0.50931877 0.84012456] [0.70111401 0.00931877 0.65987544] [0.29888599 0.00931877 0.84012456]] cellpar = Cell([[12.261668526883739, -3.30910263700291e-18, -0.06561416327236919], [-1.0670237812744807e-18, 4.562795053036012, -5.451401210055218e-18], [0.9498515431945773, -5.444307786400702e-18, 4.6739064713863305]]) forces = [[-3.34381412e-09 2.42722140e-09 2.96131829e-09] [ 3.34381412e-09 2.42722140e-09 -2.96131829e-09] [-3.34381412e-09 2.42722140e-09 2.96131829e-09] [ 3.34381412e-09 2.42722140e-09 -2.96131829e-09] [ 3.34381412e-09 -2.42722140e-09 -2.96131829e-09] [-3.34381412e-09 -2.42722140e-09 2.96131829e-09] [ 3.34381412e-09 -2.42722140e-09 -2.96131829e-09] [-3.34381412e-09 -2.42722140e-09 2.96131829e-09] [-2.20903090e-28 9.44623300e-10 -1.12858906e-27] [-2.20668933e-28 9.44623300e-10 -1.12743686e-27] [ 2.20903090e-28 -9.44623300e-10 1.12858906e-27] [ 2.20903090e-28 -9.44623300e-10 1.12858906e-27] [-2.58056857e-12 -6.28750675e-10 8.30950720e-10] [ 2.58056857e-12 -6.28750675e-10 -8.30950720e-10] [-2.58056857e-12 -6.28750675e-10 8.30950720e-10] [ 2.58056857e-12 -6.28750675e-10 -8.30950720e-10] [ 2.58056857e-12 6.28750675e-10 -8.30950720e-10] [-2.58056857e-12 6.28750675e-10 8.30950720e-10] [ 2.58056857e-12 6.28750675e-10 -8.30950720e-10] [-2.58056857e-12 6.28750675e-10 8.30950720e-10] [ 9.27177874e-10 9.76768839e-10 9.59780858e-10] [-9.27177874e-10 9.76768839e-10 -9.59780858e-10] [ 9.27177874e-10 9.76768839e-10 9.59780858e-10] [-9.27177874e-10 9.76768839e-10 -9.59780858e-10] [-9.27177874e-10 -9.76768839e-10 -9.59780858e-10] [ 9.27177874e-10 -9.76768839e-10 9.59780858e-10] [-9.27177874e-10 -9.76768839e-10 -9.59780858e-10] [ 9.27177874e-10 -9.76768839e-10 9.59780858e-10]] stress = [1.50879020e-10 1.39572574e-10 6.33481087e-11 1.30006697e-29 5.30414183e-11 3.08959510e-29] energy per atom = -4.829016581694066 =============================================== 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