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_001 ==== 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 16:44:31 -108.425226 1.366639 BFGS: 1 16:44:31 -108.729430 1.355220 BFGS: 2 16:44:32 -109.259593 1.316782 BFGS: 3 16:44:32 -109.622512 1.269629 BFGS: 4 16:44:32 -109.883313 1.218178 BFGS: 5 16:44:32 -110.074996 1.164886 BFGS: 6 16:44:32 -110.223413 1.104670 BFGS: 7 16:44:32 -110.349389 1.042703 BFGS: 8 16:44:32 -110.464900 0.975265 BFGS: 9 16:44:32 -110.574122 0.904516 BFGS: 10 16:44:32 -110.675890 0.830675 BFGS: 11 16:44:33 -110.767229 0.754032 BFGS: 12 16:44:33 -110.846277 0.674949 BFGS: 13 16:44:33 -110.913431 0.593808 BFGS: 14 16:44:33 -110.970592 0.510934 BFGS: 15 16:44:33 -111.019994 0.522847 BFGS: 16 16:44:33 -111.063126 0.515071 BFGS: 17 16:44:33 -111.100587 0.439205 BFGS: 18 16:44:33 -111.131883 0.281450 BFGS: 19 16:44:33 -111.152225 0.171949 BFGS: 20 16:44:33 -111.160976 0.149045 BFGS: 21 16:44:33 -111.166611 0.132656 BFGS: 22 16:44:33 -111.168810 0.134924 BFGS: 23 16:44:33 -111.171381 0.145705 BFGS: 24 16:44:33 -111.173990 0.156448 BFGS: 25 16:44:34 -111.176930 0.157469 BFGS: 26 16:44:34 -111.179714 0.139215 BFGS: 27 16:44:34 -111.181975 0.104413 BFGS: 28 16:44:34 -111.183471 0.070054 BFGS: 29 16:44:34 -111.184592 0.062023 BFGS: 30 16:44:34 -111.185775 0.071641 BFGS: 31 16:44:34 -111.187169 0.059266 BFGS: 32 16:44:34 -111.188273 0.036497 BFGS: 33 16:44:34 -111.188723 0.034202 BFGS: 34 16:44:34 -111.188833 0.031057 BFGS: 35 16:44:34 -111.188890 0.029803 BFGS: 36 16:44:34 -111.188984 0.029506 BFGS: 37 16:44:34 -111.189134 0.030659 BFGS: 38 16:44:34 -111.189375 0.033037 BFGS: 39 16:44:35 -111.189737 0.041861 BFGS: 40 16:44:35 -111.190256 0.045133 BFGS: 41 16:44:35 -111.190892 0.035843 BFGS: 42 16:44:35 -111.191453 0.027545 BFGS: 43 16:44:35 -111.191726 0.015756 BFGS: 44 16:44:35 -111.191789 0.007717 BFGS: 45 16:44:35 -111.191803 0.006666 BFGS: 46 16:44:35 -111.191815 0.006302 BFGS: 47 16:44:35 -111.191833 0.007506 BFGS: 48 16:44:35 -111.191853 0.006635 BFGS: 49 16:44:36 -111.191868 0.004484 BFGS: 50 16:44:36 -111.191873 0.001987 BFGS: 51 16:44:36 -111.191874 0.000920 BFGS: 52 16:44:36 -111.191874 0.000335 BFGS: 53 16:44:36 -111.191874 0.000120 BFGS: 54 16:44:36 -111.191874 0.000039 BFGS: 55 16:44:36 -111.191874 0.000010 BFGS: 56 16:44:36 -111.191874 0.000003 BFGS: 57 16:44:36 -111.191874 0.000001 BFGS: 58 16:44:36 -111.191874 0.000000 BFGS: 59 16:44:36 -111.191874 0.000000 BFGS: 60 16:44:36 -111.191874 0.000000 BFGS: 61 16:44:36 -111.191874 0.000000 Minimization converged after 61 steps. Maximum force component: 6.202792520934586e-09 eV/Angstrom Maximum stress component: 1.0456956610406652e-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 = [[5.94076507e-35 7.11437099e-02 2.50000000e-01] [6.27511392e-35 9.28856290e-01 7.50000000e-01] [5.00000000e-01 5.71143710e-01 2.50000000e-01] [5.00000000e-01 4.28856290e-01 7.50000000e-01] [7.91696417e-36 2.37124281e-01 2.50000000e-01] [1.86161571e-35 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] [0.00000000e+00 1.52233503e-01 7.50000000e-01] [5.00000000e-01 3.47766497e-01 2.50000000e-01] [5.00000000e-01 6.52233503e-01 7.50000000e-01] [0.00000000e+00 4.58917474e-01 2.50000000e-01] [7.56489743e-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] [1.00343204e-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] [0.00000000e+00 7.71512614e-01 2.50000000e-01] [3.31801670e-36 2.28487386e-01 7.50000000e-01] [5.00000000e-01 2.71512614e-01 2.50000000e-01] [5.00000000e-01 7.28487386e-01 7.50000000e-01] [1.41752893e-36 5.35556881e-01 2.50000000e-01] [0.00000000e+00 4.64443119e-01 7.50000000e-01] [5.00000000e-01 3.55568806e-02 2.50000000e-01] [5.00000000e-01 9.64443119e-01 7.50000000e-01] [3.47483855e-36 9.24989954e-01 2.50000000e-01] [2.02763711e-36 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([[4.387457346181731, 4.151359823860493e-37, 0.0], [-1.323220431260928e-35, 31.77390579180034, 0.0], [0.0, 0.0, 5.134074298834691]]) forces = [[ 8.33469406e-46 -2.00137315e-09 2.53129406e-31] [-8.33469406e-46 2.00137315e-09 -2.53129406e-31] [ 8.33469406e-46 -2.00137315e-09 5.06258812e-31] [-8.33469406e-46 2.00137315e-09 -5.06258812e-31] [-5.11387522e-46 1.22797219e-09 0.00000000e+00] [ 5.11387522e-46 -1.22797219e-09 0.00000000e+00] [-5.11387522e-46 1.22797219e-09 0.00000000e+00] [ 5.11387522e-46 -1.22797219e-09 0.00000000e+00] [-2.16318348e-31 6.20279252e-09 0.00000000e+00] [ 2.16318348e-31 -6.20279252e-09 0.00000000e+00] [-1.08159174e-31 6.20279252e-09 0.00000000e+00] [ 1.08159174e-31 -6.20279252e-09 0.00000000e+00] [-5.32811483e-46 1.27941660e-09 5.06258812e-31] [ 5.32811483e-46 -1.27941660e-09 -5.06258812e-31] [-5.32811483e-46 1.27941660e-09 2.53129406e-31] [ 5.32811483e-46 -1.27941660e-09 -2.53129406e-31] [-3.90315819e-46 9.37248078e-10 0.00000000e+00] [ 3.90315819e-46 -9.37248078e-10 0.00000000e+00] [-3.90315819e-46 9.37248078e-10 2.53129406e-31] [ 3.90315819e-46 -9.37248078e-10 -2.53129406e-31] [ 2.22573423e-46 -5.34455697e-10 -6.32823515e-32] [-2.22573423e-46 5.34455697e-10 6.32823515e-32] [ 2.22573423e-46 -5.34455697e-10 -1.26564703e-31] [-2.22573423e-46 5.34455697e-10 1.26564703e-31] [-9.07066811e-46 2.17809933e-09 6.32823515e-32] [ 9.07066811e-46 -2.17809933e-09 -6.32823515e-32] [-9.07066811e-46 2.17809933e-09 1.26564703e-31] [ 9.07066811e-46 -2.17809933e-09 -1.26564703e-31] [ 2.06211946e-45 -4.95167608e-09 6.32823515e-32] [-2.06211946e-45 4.95167608e-09 -6.32823515e-32] [ 2.06211946e-45 -4.95167608e-09 6.32823515e-32] [-2.06211946e-45 4.95167608e-09 0.00000000e+00]] stress = [ 1.04569566e-10 1.01943238e-10 5.26839461e-11 0.00000000e+00 0.00000000e+00 -4.42086195e-35] energy per atom = -3.4747460565375543 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0