element(s): ['Cl', 'Cs', 'Li'] AFLOW prototype label: A4BC3_oC32_63_4c_c_3c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'y4', 'y5', 'y6', 'y7', 'y8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5103', '7.1145822', '1.1741569', '0.064973674', '0.24258163', '0.84931672', '0.45810172', '0.65336273', '0.7741855', '0.53286934', '0.92672688'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Li', 'Li', 'Li'] representative atom coordinates = [[0. 0.06497367 0.25 ] [0. 0.24258163 0.25 ] [0. 0.84931672 0.25 ] [0. 0.45810172 0.25 ] [0. 0.65336273 0.25 ] [0. 0.7741855 0.25 ] [0. 0.53286934 0.25 ] [0. 0.92672688 0.25 ]] spacegroup = 63 cell = [[4.5103, 0, 0], [0, 32.0889, 0], [0, 0, 5.2958]] ========================================= Step Time Energy fmax BFGS: 0 13:54:40 -108.425226 1.3666 BFGS: 1 13:54:40 -108.729430 1.3552 BFGS: 2 13:54:41 -109.259593 1.3168 BFGS: 3 13:54:41 -109.622512 1.2696 BFGS: 4 13:54:41 -109.883313 1.2182 BFGS: 5 13:54:41 -110.074996 1.1649 BFGS: 6 13:54:41 -110.223413 1.1047 BFGS: 7 13:54:41 -110.349389 1.0427 BFGS: 8 13:54:42 -110.464900 0.9753 BFGS: 9 13:54:42 -110.574122 0.9045 BFGS: 10 13:54:42 -110.675890 0.8307 BFGS: 11 13:54:43 -110.767229 0.7540 BFGS: 12 13:54:43 -110.846277 0.6749 BFGS: 13 13:54:44 -110.913431 0.5938 BFGS: 14 13:54:44 -110.970592 0.5109 BFGS: 15 13:54:45 -111.019994 0.5228 BFGS: 16 13:54:45 -111.063126 0.5151 BFGS: 17 13:54:45 -111.100587 0.4392 BFGS: 18 13:54:46 -111.131883 0.2814 BFGS: 19 13:54:46 -111.152225 0.1719 BFGS: 20 13:54:47 -111.160976 0.1490 BFGS: 21 13:54:47 -111.166611 0.1327 BFGS: 22 13:54:48 -111.168810 0.1349 BFGS: 23 13:54:48 -111.171381 0.1457 BFGS: 24 13:54:49 -111.173990 0.1564 BFGS: 25 13:54:49 -111.176930 0.1575 BFGS: 26 13:54:49 -111.179714 0.1392 BFGS: 27 13:54:50 -111.181975 0.1044 BFGS: 28 13:54:50 -111.183471 0.0701 BFGS: 29 13:54:51 -111.184592 0.0620 BFGS: 30 13:54:51 -111.185775 0.0716 BFGS: 31 13:54:51 -111.187169 0.0593 BFGS: 32 13:54:52 -111.188273 0.0365 BFGS: 33 13:54:52 -111.188723 0.0342 BFGS: 34 13:54:53 -111.188833 0.0311 BFGS: 35 13:54:53 -111.188890 0.0298 BFGS: 36 13:54:54 -111.188984 0.0295 BFGS: 37 13:54:54 -111.189134 0.0307 BFGS: 38 13:54:54 -111.189375 0.0330 BFGS: 39 13:54:55 -111.189737 0.0419 BFGS: 40 13:54:55 -111.190256 0.0451 BFGS: 41 13:54:56 -111.190892 0.0358 BFGS: 42 13:54:57 -111.191453 0.0275 BFGS: 43 13:54:57 -111.191726 0.0158 BFGS: 44 13:54:57 -111.191789 0.0077 BFGS: 45 13:54:58 -111.191803 0.0067 BFGS: 46 13:54:58 -111.191815 0.0063 BFGS: 47 13:54:59 -111.191833 0.0075 BFGS: 48 13:55:00 -111.191853 0.0066 BFGS: 49 13:55:00 -111.191868 0.0045 BFGS: 50 13:55:01 -111.191873 0.0020 BFGS: 51 13:55:02 -111.191874 0.0009 BFGS: 52 13:55:02 -111.191874 0.0003 BFGS: 53 13:55:03 -111.191874 0.0001 BFGS: 54 13:55:04 -111.191874 0.0000 BFGS: 55 13:55:04 -111.191874 0.0000 BFGS: 56 13:55:05 -111.191874 0.0000 BFGS: 57 13:55:06 -111.191874 0.0000 BFGS: 58 13:55:07 -111.191874 0.0000 BFGS: 59 13:55:08 -111.191874 0.0000 BFGS: 60 13:55:08 -111.191874 0.0000 BFGS: 61 13:55:09 -111.191874 0.0000 Minimization converged after 61 steps. Maximum force component: 6.202793547023522e-09 eV/Angstrom Maximum stress component: 1.0456913903282662e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 7.11437099e-02 2.50000000e-01] [0.00000000e+00 9.28856290e-01 7.50000000e-01] [5.00000000e-01 5.71143710e-01 2.50000000e-01] [5.00000000e-01 4.28856290e-01 7.50000000e-01] [6.38784340e-36 2.37124281e-01 2.50000000e-01] [3.75460278e-36 7.62875719e-01 7.50000000e-01] [5.00000000e-01 7.37124281e-01 2.50000000e-01] [5.00000000e-01 2.62875719e-01 7.50000000e-01] [0.00000000e+00 8.47766497e-01 2.50000000e-01] [6.68243858e-36 1.52233503e-01 7.50000000e-01] [5.00000000e-01 3.47766497e-01 2.50000000e-01] [5.00000000e-01 6.52233503e-01 7.50000000e-01] [5.85419316e-36 4.58917474e-01 2.50000000e-01] [1.30769155e-36 5.41082526e-01 7.50000000e-01] [5.00000000e-01 9.58917474e-01 2.50000000e-01] [5.00000000e-01 4.10825260e-02 7.50000000e-01] [1.26645024e-36 6.54267242e-01 2.50000000e-01] [0.00000000e+00 3.45732758e-01 7.50000000e-01] [5.00000000e-01 1.54267242e-01 2.50000000e-01] [5.00000000e-01 8.45732758e-01 7.50000000e-01] [5.54870104e-36 7.71512614e-01 2.50000000e-01] [0.00000000e+00 2.28487386e-01 7.50000000e-01] [5.00000000e-01 2.71512614e-01 2.50000000e-01] [5.00000000e-01 7.28487386e-01 7.50000000e-01] [0.00000000e+00 5.35556881e-01 2.50000000e-01] [3.54286568e-36 4.64443119e-01 7.50000000e-01] [5.00000000e-01 3.55568806e-02 2.50000000e-01] [5.00000000e-01 9.64443119e-01 7.50000000e-01] [0.00000000e+00 9.24989954e-01 2.50000000e-01] [0.00000000e+00 7.50100465e-02 7.50000000e-01] [5.00000000e-01 4.24989954e-01 2.50000000e-01] [5.00000000e-01 5.75010046e-01 7.50000000e-01]] cellpar = Cell([[4.38745734618173, -1.906344135395153e-36, 0.0], [-8.503767919636295e-36, 31.773905791800335, 0.0], [0.0, 0.0, 5.134074298834691]]) forces = [[ 1.08159174e-31 -2.00133760e-09 2.53129406e-31] [-1.08159174e-31 2.00133760e-09 -2.53129406e-31] [-1.08159174e-31 -2.00133760e-09 5.06258812e-31] [ 1.62238761e-31 2.00133760e-09 -5.06258812e-31] [ 1.08159174e-31 1.22796809e-09 -3.79694109e-31] [-1.08159174e-31 -1.22796809e-09 0.00000000e+00] [ 1.08159174e-31 1.22796809e-09 2.53129406e-31] [-1.08159174e-31 -1.22796809e-09 1.26564703e-31] [-1.08159174e-31 6.20279355e-09 -2.53129406e-31] [ 5.40795871e-32 -6.20279355e-09 2.53129406e-31] [-1.08159174e-31 6.20279355e-09 -2.53129406e-31] [ 1.08159174e-31 -6.20279355e-09 2.53129406e-31] [-3.42405293e-46 1.27938034e-09 5.06258812e-31] [ 3.42405293e-46 -1.27938034e-09 -5.06258812e-31] [-3.42405293e-46 1.27938034e-09 2.53129406e-31] [ 3.42405293e-46 -1.27938034e-09 -2.53129406e-31] [ 1.08159174e-31 9.37223613e-10 2.53129406e-31] [-1.08159174e-31 -9.37223613e-10 -2.53129406e-31] [-1.08159174e-31 9.37223613e-10 5.06258812e-31] [ 1.08159174e-31 -9.37223613e-10 -5.06258812e-31] [ 1.43036575e-46 -5.34449048e-10 0.00000000e+00] [-1.08159174e-31 5.34449048e-10 0.00000000e+00] [ 1.43036575e-46 -5.34449048e-10 0.00000000e+00] [-5.40795871e-32 5.34449048e-10 0.00000000e+00] [ 5.40795871e-32 2.17810031e-09 1.26564703e-31] [-5.40795871e-32 -2.17810031e-09 -1.26564703e-31] [ 5.40795871e-32 2.17810031e-09 6.32823515e-32] [-5.40795871e-32 -2.17810031e-09 -1.26564703e-31] [ 1.32523122e-45 -4.95166052e-09 -6.32823515e-32] [-1.32523122e-45 4.95166052e-09 6.32823515e-32] [ 1.32523122e-45 -4.95166052e-09 -1.26564703e-31] [-1.32523122e-45 4.95166052e-09 1.26564703e-31]] stress = [1.04569139e-10 1.01942601e-10 5.26838683e-11 0.00000000e+00 0.00000000e+00 1.76834478e-34] energy per atom = -3.4747460565375565 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0