element(s): ['Cl', 'Cs', 'Li'] AFLOW prototype label: A4B3C_oC16_38_abc_ac_b Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1731', '0.42691018', '1.287061', '0.82905646', '0.091980221', '0.93111533', '0.54005215', '0.71964527', '0.60580147', '0.26992351', '0.32155645'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Li'] representative atom coordinates = [[0. 0. 0.82905646] [0.5 0. 0.93111533] [0.71964527 0. 0.60580147] [0. 0. 0.09198022] [0.26992351 0. 0.32155645] [0.5 0. 0.54005215]] spacegroup = 38 cell = [[10.1731, 0, 0], [0, 4.343, 0], [0, 0, 13.0934]] ========================================= Step Time Energy fmax BFGS: 0 13:54:40 -44.804792 1.7709 BFGS: 1 13:54:40 -45.079376 1.5912 BFGS: 2 13:54:40 -45.455052 1.5315 BFGS: 3 13:54:40 -45.685787 1.4448 BFGS: 4 13:54:40 -45.836519 1.3489 BFGS: 5 13:54:40 -45.944427 1.2461 BFGS: 6 13:54:40 -46.032966 1.1381 BFGS: 7 13:54:40 -46.114231 1.0244 BFGS: 8 13:54:40 -46.193026 0.9055 BFGS: 9 13:54:40 -46.269541 0.8386 BFGS: 10 13:54:40 -46.341430 0.7355 BFGS: 11 13:54:41 -46.404390 0.5726 BFGS: 12 13:54:41 -46.454470 0.5420 BFGS: 13 13:54:41 -46.488569 0.6335 BFGS: 14 13:54:41 -46.507943 0.6525 BFGS: 15 13:54:41 -46.527159 0.5925 BFGS: 16 13:54:41 -46.557592 0.4308 BFGS: 17 13:54:42 -46.580789 0.3439 BFGS: 18 13:54:42 -46.598454 0.2236 BFGS: 19 13:54:43 -46.608103 0.1833 BFGS: 20 13:54:44 -46.616923 0.1499 BFGS: 21 13:54:44 -46.621346 0.1225 BFGS: 22 13:54:44 -46.625340 0.0970 BFGS: 23 13:54:45 -46.627343 0.0847 BFGS: 24 13:54:45 -46.628921 0.0882 BFGS: 25 13:54:45 -46.630242 0.0964 BFGS: 26 13:54:46 -46.631660 0.0924 BFGS: 27 13:54:46 -46.632956 0.0874 BFGS: 28 13:54:46 -46.634017 0.0763 BFGS: 29 13:54:47 -46.634947 0.0800 BFGS: 30 13:54:47 -46.635898 0.0718 BFGS: 31 13:54:48 -46.636662 0.0417 BFGS: 32 13:54:48 -46.637006 0.0234 BFGS: 33 13:54:48 -46.637089 0.0155 BFGS: 34 13:54:49 -46.637113 0.0161 BFGS: 35 13:54:49 -46.637137 0.0147 BFGS: 36 13:54:49 -46.637170 0.0122 BFGS: 37 13:54:50 -46.637208 0.0159 BFGS: 38 13:54:50 -46.637239 0.0127 BFGS: 39 13:54:51 -46.637253 0.0055 BFGS: 40 13:54:51 -46.637256 0.0016 BFGS: 41 13:54:52 -46.637256 0.0008 BFGS: 42 13:54:52 -46.637256 0.0006 BFGS: 43 13:54:53 -46.637256 0.0008 BFGS: 44 13:54:53 -46.637257 0.0007 BFGS: 45 13:54:54 -46.637257 0.0007 BFGS: 46 13:54:54 -46.637257 0.0005 BFGS: 47 13:54:55 -46.637257 0.0002 BFGS: 48 13:54:55 -46.637257 0.0001 BFGS: 49 13:54:56 -46.637257 0.0000 BFGS: 50 13:54:56 -46.637257 0.0000 BFGS: 51 13:54:56 -46.637257 0.0000 BFGS: 52 13:54:57 -46.637257 0.0000 BFGS: 53 13:54:57 -46.637257 0.0000 BFGS: 54 13:54:58 -46.637257 0.0000 Minimization converged after 54 steps. Maximum force component: 8.230738812731177e-09 eV/Angstrom Maximum stress component: 3.092700305687933e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Li', 'Li'] basis = [[0. 0. 0.82140413] [0. 0.5 0.32140413] [0.5 0. 0.92681487] [0.5 0.5 0.42681487] [0.73101264 0. 0.60474596] [0.26898736 0. 0.60474596] [0.73101264 0.5 0.10474596] [0.26898736 0.5 0.10474596] [0. 0. 0.09114804] [0. 0.5 0.59114804] [0.2676603 0. 0.32512387] [0.7323397 0. 0.32512387] [0.2676603 0.5 0.82512387] [0.7323397 0.5 0.82512387] [0.5 0. 0.5478133 ] [0.5 0.5 0.0478133 ]] cellpar = Cell([10.187980731464208, 4.151446056880297, 12.44291363201419]) forces = [[ 0.00000000e+00 0.00000000e+00 4.47645221e-09] [ 0.00000000e+00 0.00000000e+00 4.47645221e-09] [ 0.00000000e+00 0.00000000e+00 -1.55179712e-09] [ 0.00000000e+00 0.00000000e+00 -1.55179712e-09] [ 5.67274414e-09 0.00000000e+00 -6.78339926e-09] [-5.67274414e-09 0.00000000e+00 -6.78339926e-09] [ 5.67274414e-09 0.00000000e+00 -6.78339926e-09] [-5.67274414e-09 0.00000000e+00 -6.78339926e-09] [ 0.00000000e+00 0.00000000e+00 -1.48827375e-09] [ 0.00000000e+00 0.00000000e+00 -1.48827375e-09] [ 2.69263587e-09 0.00000000e+00 8.23073881e-09] [-2.69263587e-09 0.00000000e+00 8.23073881e-09] [ 2.69263587e-09 0.00000000e+00 8.23073881e-09] [-2.69263587e-09 0.00000000e+00 8.23073881e-09] [ 0.00000000e+00 0.00000000e+00 -4.33106009e-09] [ 0.00000000e+00 0.00000000e+00 -4.33106009e-09]] stress = [ 3.09270031e-11 -1.32859719e-11 -1.99325457e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.9148285533080065 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0