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 20:40:55 -97.085315 3.107992 BFGS: 1 20:40:55 -99.689092 3.078559 BFGS: 2 20:40:56 -102.314842 3.488647 BFGS: 3 20:40:56 -104.794927 3.785492 BFGS: 4 20:40:56 -106.861585 3.276866 BFGS: 5 20:40:56 -108.728602 2.750128 BFGS: 6 20:40:57 -110.288104 2.363061 BFGS: 7 20:40:57 -111.740440 3.165796 BFGS: 8 20:40:57 -113.267694 3.621154 BFGS: 9 20:40:57 -115.422272 5.101351 BFGS: 10 20:40:58 -120.660604 8.802392 BFGS: 11 20:40:58 -124.940113 3.786092 BFGS: 12 20:40:58 -127.363883 3.648590 BFGS: 13 20:40:58 -128.743076 3.668559 BFGS: 14 20:40:59 -129.873903 4.265071 BFGS: 15 20:40:59 -130.988259 5.132102 BFGS: 16 20:40:59 -132.035310 5.296859 BFGS: 17 20:40:59 -132.984233 4.942113 BFGS: 18 20:41:00 -133.784491 4.042729 BFGS: 19 20:41:00 -134.493659 2.522753 BFGS: 20 20:41:00 -135.065586 1.929346 BFGS: 21 20:41:00 -135.483942 1.335661 BFGS: 22 20:41:01 -135.804550 1.194618 BFGS: 23 20:41:01 -136.055618 1.030850 BFGS: 24 20:41:01 -136.255089 1.131040 BFGS: 25 20:41:01 -136.436415 1.174422 BFGS: 26 20:41:01 -136.614704 1.158073 BFGS: 27 20:41:02 -136.790679 1.104988 BFGS: 28 20:41:02 -136.961397 1.018345 BFGS: 29 20:41:02 -137.123843 1.013509 BFGS: 30 20:41:02 -137.275386 1.006718 BFGS: 31 20:41:03 -137.413979 0.959866 BFGS: 32 20:41:03 -137.538668 0.866490 BFGS: 33 20:41:03 -137.650538 0.765673 BFGS: 34 20:41:03 -137.752979 0.780331 BFGS: 35 20:41:03 -137.850087 0.792252 BFGS: 36 20:41:04 -137.792999 2.390069 BFGS: 37 20:41:04 -138.010389 0.826835 BFGS: 38 20:41:04 -138.083441 0.817662 BFGS: 39 20:41:04 -138.178254 0.777595 BFGS: 40 20:41:04 -138.241695 0.723613 BFGS: 41 20:41:05 -138.287192 0.655542 BFGS: 42 20:41:05 -138.323369 0.582412 BFGS: 43 20:41:05 -138.357685 0.513291 BFGS: 44 20:41:05 -138.392111 0.453562 BFGS: 45 20:41:06 -138.424291 0.416747 BFGS: 46 20:41:06 -138.452105 0.417647 BFGS: 47 20:41:06 -138.476782 0.348483 BFGS: 48 20:41:06 -138.502610 0.362238 BFGS: 49 20:41:07 -138.529171 0.331291 BFGS: 50 20:41:07 -138.553220 0.245012 BFGS: 51 20:41:07 -138.570491 0.210610 BFGS: 52 20:41:08 -138.578838 0.187565 BFGS: 53 20:41:08 -138.585485 0.159281 BFGS: 54 20:41:08 -138.590541 0.132778 BFGS: 55 20:41:08 -138.597586 0.135931 BFGS: 56 20:41:09 -138.603877 0.119114 BFGS: 57 20:41:09 -138.609209 0.103950 BFGS: 58 20:41:09 -138.613191 0.112740 BFGS: 59 20:41:09 -138.616584 0.167530 BFGS: 60 20:41:10 -138.620205 0.181113 BFGS: 61 20:41:10 -138.624257 0.196507 BFGS: 62 20:41:10 -138.628459 0.258822 BFGS: 63 20:41:10 -138.635061 0.291775 BFGS: 64 20:41:11 -138.642766 0.245181 BFGS: 65 20:41:11 -138.652304 0.249164 BFGS: 66 20:41:11 -138.668692 0.207717 BFGS: 67 20:41:11 -138.682527 0.149214 BFGS: 68 20:41:12 -138.685811 0.140363 BFGS: 69 20:41:12 -138.690644 0.163702 BFGS: 70 20:41:12 -138.695018 0.141383 BFGS: 71 20:41:12 -138.699353 0.156987 BFGS: 72 20:41:13 -138.701904 0.157910 BFGS: 73 20:41:13 -138.703472 0.156495 BFGS: 74 20:41:13 -138.705846 0.145831 BFGS: 75 20:41:13 -138.708557 0.123425 BFGS: 76 20:41:14 -138.711547 0.087165 BFGS: 77 20:41:14 -138.714064 0.093806 BFGS: 78 20:41:14 -138.715928 0.085404 BFGS: 79 20:41:14 -138.716904 0.047695 BFGS: 80 20:41:15 -138.717223 0.026223 BFGS: 81 20:41:15 -138.717296 0.027730 BFGS: 82 20:41:15 -138.717325 0.028504 BFGS: 83 20:41:15 -138.717366 0.029168 BFGS: 84 20:41:16 -138.717439 0.029131 BFGS: 85 20:41:16 -138.717563 0.031004 BFGS: 86 20:41:16 -138.717721 0.037085 BFGS: 87 20:41:16 -138.717849 0.028795 BFGS: 88 20:41:17 -138.717905 0.013137 BFGS: 89 20:41:17 -138.717919 0.004094 BFGS: 90 20:41:17 -138.717922 0.003182 BFGS: 91 20:41:17 -138.717922 0.003126 BFGS: 92 20:41:18 -138.717922 0.003093 BFGS: 93 20:41:18 -138.717923 0.003066 BFGS: 94 20:41:18 -138.717923 0.003047 BFGS: 95 20:41:18 -138.717923 0.003036 BFGS: 96 20:41:19 -138.717923 0.003024 BFGS: 97 20:41:19 -138.717923 0.003004 BFGS: 98 20:41:19 -138.717923 0.002959 BFGS: 99 20:41:19 -138.717923 0.002852 BFGS: 100 20:41:20 -138.717924 0.002597 BFGS: 101 20:41:20 -138.717925 0.002307 BFGS: 102 20:41:20 -138.717928 0.002289 BFGS: 103 20:41:20 -138.717931 0.001453 BFGS: 104 20:41:21 -138.717932 0.000449 BFGS: 105 20:41:21 -138.717932 0.000072 BFGS: 106 20:41:21 -138.717932 0.000008 BFGS: 107 20:41:21 -138.717932 0.000001 BFGS: 108 20:41:22 -138.717932 0.000000 BFGS: 109 20:41:22 -138.717932 0.000000 BFGS: 110 20:41:22 -138.717932 0.000000 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 20:41:42 -96.530536 5.258790 BFGS: 1 20:41:43 -99.853728 4.374919 BFGS: 2 20:41:43 -102.283499 3.331407 BFGS: 3 20:41:43 -104.044239 2.899015 BFGS: 4 20:41:43 -105.520916 2.783363 BFGS: 5 20:41:43 -106.799267 2.705061 BFGS: 6 20:41:44 -107.734969 2.547922 BFGS: 7 20:41:44 -108.442806 2.378941 BFGS: 8 20:41:44 -109.020640 2.254328 BFGS: 9 20:41:44 -109.658012 2.166262 BFGS: 10 20:41:44 -110.301635 2.072788 BFGS: 11 20:41:45 -110.870469 1.980595 BFGS: 12 20:41:45 -111.386443 1.811094 BFGS: 13 20:41:45 -111.880410 1.713295 BFGS: 14 20:41:45 -112.352527 1.846807 BFGS: 15 20:41:45 -112.887836 2.165251 BFGS: 16 20:41:46 -113.487686 2.408369 BFGS: 17 20:41:46 -114.102338 2.558724 BFGS: 18 20:41:46 -114.734090 2.571184 BFGS: 19 20:41:46 -115.296220 2.473774 BFGS: 20 20:41:47 -115.793686 2.342552 BFGS: 21 20:41:47 -116.228146 2.226449 BFGS: 22 20:41:47 -116.595564 2.139991 BFGS: 23 20:41:47 -116.913945 2.084672 BFGS: 24 20:41:47 -117.200780 2.054402 BFGS: 25 20:41:48 -117.468138 2.040536 BFGS: 26 20:41:48 -117.724705 2.036132 BFGS: 27 20:41:48 -117.976450 2.035571 BFGS: 28 20:41:48 -118.227352 2.034081 BFGS: 29 20:41:48 -118.479506 2.027695 BFGS: 30 20:41:49 -118.733562 2.013693 BFGS: 31 20:41:49 -118.989020 1.991126 BFGS: 32 20:41:49 -119.244435 1.960889 BFGS: 33 20:41:49 -119.497607 1.925024 BFGS: 34 20:41:49 -119.745927 1.885769 BFGS: 35 20:41:50 -119.987044 1.845322 BFGS: 36 20:41:50 -120.219305 1.805355 BFGS: 37 20:41:50 -120.442032 1.766976 BFGS: 38 20:41:50 -120.655448 1.730837 BFGS: 39 20:41:51 -120.860355 1.696969 BFGS: 40 20:41:51 -121.057593 1.664374 BFGS: 41 20:41:51 -121.247525 1.631769 BFGS: 42 20:41:51 -121.436670 1.554379 BFGS: 43 20:41:52 -121.608791 1.478368 BFGS: 44 20:41:52 -121.795805 1.408401 BFGS: 45 20:41:52 -121.974362 1.357265 BFGS: 46 20:41:52 -122.142548 1.326701 BFGS: 47 20:41:53 -122.292158 1.314921 BFGS: 48 20:41:53 -122.426577 1.255768 BFGS: 49 20:41:53 -122.552299 1.105843 BFGS: 50 20:41:53 -122.675245 0.999523 BFGS: 51 20:41:54 -122.797114 1.296811 BFGS: 52 20:41:54 -122.923691 1.633069 BFGS: 53 20:41:54 -123.051010 1.960257 BFGS: 54 20:41:54 -123.182357 2.298902 BFGS: 55 20:41:55 -123.315956 2.604815 BFGS: 56 20:41:55 -123.460729 2.880497 BFGS: 57 20:41:55 -123.619591 3.113883 BFGS: 58 20:41:55 -123.794665 3.299143 BFGS: 59 20:41:56 -123.991632 3.445603 BFGS: 60 20:41:56 -124.206216 3.555786 BFGS: 61 20:41:56 -124.427612 3.646064 BFGS: 62 20:41:56 -124.763506 3.792396 BFGS: 63 20:41:57 -125.078001 3.866141 BFGS: 64 20:41:57 -125.437536 3.835493 BFGS: 65 20:41:57 -125.871787 3.707237 BFGS: 66 20:41:57 -126.407460 3.567718 BFGS: 67 20:41:58 -126.866839 3.549531 BFGS: 68 20:41:58 -127.267656 3.822942 BFGS: 69 20:41:58 -127.662396 4.047816 BFGS: 70 20:41:58 -128.119700 4.160951 BFGS: 71 20:41:59 -128.653059 3.971306 BFGS: 72 20:41:59 -129.275890 3.129427 BFGS: 73 20:41:59 -129.735565 2.546642 BFGS: 74 20:41:59 -130.067147 2.180832 BFGS: 75 20:42:00 -130.401246 2.007666 BFGS: 76 20:42:00 -130.783857 2.014982 BFGS: 77 20:42:00 -131.191339 2.044973 BFGS: 78 20:42:00 -131.638779 2.057791 BFGS: 79 20:42:00 -132.089021 2.032148 BFGS: 80 20:42:01 -132.549683 1.956685 BFGS: 81 20:42:01 -132.995892 1.813446 BFGS: 82 20:42:01 -133.368657 1.584547 BFGS: 83 20:42:01 -133.619124 1.301470 BFGS: 84 20:42:02 -133.769895 1.043857 BFGS: 85 20:42:02 -133.882868 0.997846 BFGS: 86 20:42:02 -133.987783 0.974195 BFGS: 87 20:42:02 -134.090286 0.935711 BFGS: 88 20:42:03 -134.190142 0.887823 BFGS: 89 20:42:03 -134.285305 0.836305 BFGS: 90 20:42:03 -134.373775 0.776129 BFGS: 91 20:42:03 -134.454106 0.715801 BFGS: 92 20:42:04 -134.525500 0.653724 BFGS: 93 20:42:04 -134.587751 0.590243 BFGS: 94 20:42:04 -134.641214 0.525196 BFGS: 95 20:42:04 -134.685197 0.480988 BFGS: 96 20:42:05 -134.719357 0.512722 BFGS: 97 20:42:05 -134.749818 0.517609 BFGS: 98 20:42:05 -134.783320 0.501836 BFGS: 99 20:42:05 -134.824758 0.496318 BFGS: 100 20:42:06 -134.871294 0.479820 BFGS: 101 20:42:06 -134.904613 0.462450 BFGS: 102 20:42:06 -134.933361 0.429056 BFGS: 103 20:42:06 -134.959105 0.349647 BFGS: 104 20:42:07 -134.980805 0.353186 BFGS: 105 20:42:07 -134.995435 0.348608 BFGS: 106 20:42:07 -135.002666 0.337623 BFGS: 107 20:42:07 -135.014426 0.314417 BFGS: 108 20:42:08 -135.022576 0.302092 BFGS: 109 20:42:08 -135.030413 0.298562 BFGS: 110 20:42:08 -135.037159 0.305748 BFGS: 111 20:42:08 -135.045851 0.348935 BFGS: 112 20:42:09 -135.054883 0.361087 BFGS: 113 20:42:09 -135.063513 0.354551 BFGS: 114 20:42:09 -135.071129 0.352648 BFGS: 115 20:42:09 -135.079120 0.320385 BFGS: 116 20:42:10 -135.088785 0.275647 BFGS: 117 20:42:10 -135.098722 0.262324 BFGS: 118 20:42:10 -135.109471 0.241979 BFGS: 119 20:42:10 -135.121423 0.206896 BFGS: 120 20:42:11 -135.134310 0.197590 BFGS: 121 20:42:11 -135.144435 0.197542 BFGS: 122 20:42:11 -135.149965 0.202311 BFGS: 123 20:42:11 -135.155767 0.239052 BFGS: 124 20:42:12 -135.159499 0.251411 BFGS: 125 20:42:12 -135.166188 0.247553 BFGS: 126 20:42:12 -135.174745 0.212550 BFGS: 127 20:42:12 -135.183725 0.146268 BFGS: 128 20:42:13 -135.189673 0.107483 BFGS: 129 20:42:13 -135.190763 0.102556 BFGS: 130 20:42:13 -135.191344 0.095812 BFGS: 131 20:42:13 -135.191656 0.091674 BFGS: 132 20:42:14 -135.192158 0.084775 BFGS: 133 20:42:14 -135.192685 0.089943 BFGS: 134 20:42:14 -135.193773 0.104153 BFGS: 135 20:42:14 -135.195373 0.111196 BFGS: 136 20:42:15 -135.198146 0.107219 BFGS: 137 20:42:15 -135.201347 0.126896 BFGS: 138 20:42:15 -135.203778 0.099440 BFGS: 139 20:42:15 -135.204669 0.058146 BFGS: 140 20:42:16 -135.204856 0.046216 BFGS: 141 20:42:16 -135.204900 0.046290 BFGS: 142 20:42:16 -135.204936 0.046309 BFGS: 143 20:42:16 -135.204991 0.046233 BFGS: 144 20:42:17 -135.205121 0.045913 BFGS: 145 20:42:17 -135.205437 0.046373 BFGS: 146 20:42:17 -135.206173 0.050716 BFGS: 147 20:42:17 -135.207599 0.058173 BFGS: 148 20:42:17 -135.209191 0.058163 BFGS: 149 20:42:18 -135.210496 0.045203 BFGS: 150 20:42:18 -135.210793 0.033819 BFGS: 151 20:42:18 -135.210837 0.029479 BFGS: 152 20:42:18 -135.210846 0.028704 BFGS: 153 20:42:19 -135.210873 0.027100 BFGS: 154 20:42:19 -135.210926 0.024972 BFGS: 155 20:42:19 -135.211063 0.020799 BFGS: 156 20:42:19 -135.211335 0.021430 BFGS: 157 20:42:20 -135.211752 0.021279 BFGS: 158 20:42:20 -135.212099 0.017450 BFGS: 159 20:42:20 -135.212220 0.013487 BFGS: 160 20:42:20 -135.212237 0.012247 BFGS: 161 20:42:21 -135.212240 0.011965 BFGS: 162 20:42:21 -135.212242 0.011499 BFGS: 163 20:42:21 -135.212242 0.011391 BFGS: 164 20:42:21 -135.212246 0.010684 BFGS: 165 20:42:22 -135.212252 0.009792 BFGS: 166 20:42:22 -135.212270 0.011217 BFGS: 167 20:42:22 -135.212306 0.013971 BFGS: 168 20:42:22 -135.212369 0.014551 BFGS: 169 20:42:23 -135.212431 0.009892 BFGS: 170 20:42:23 -135.212460 0.003174 BFGS: 171 20:42:23 -135.212464 0.000449 BFGS: 172 20:42:23 -135.212464 0.000044 BFGS: 173 20:42:24 -135.212464 0.000011 BFGS: 174 20:42:24 -135.212464 0.000004 BFGS: 175 20:42:24 -135.212464 0.000000 BFGS: 176 20:42:24 -135.212464 0.000000 BFGS: 177 20:42:25 -135.212464 0.000000 BFGS: 178 20:42:25 -135.212464 0.000000 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