element(s): ['Cl', 'Cs', 'Li'] AFLOW prototype label: A3B2C_oC24_63_cf_2c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'y4', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2847', '5.4777931', '1.8400121', '0.20219516', '0.0045327253', '0.82191547', '0.64830678', '0.41108984', '0.99884471'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cs', 'Cs', 'Li'] representative atom coordinates = [[0. 0.20219516 0.25 ] [0. 0.41108984 0.99884471] [0. 0.00453273 0.25 ] [0. 0.82191547 0.25 ] [0. 0.64830678 0.25 ]] spacegroup = 63 cell = [[4.2847, 0, 0], [0, 23.4707, 0], [0, 0, 7.8839]] ========================================= Step Time Energy fmax BFGS: 0 13:06:11 -73.765659 1.862149 BFGS: 1 13:06:11 -74.307115 1.851353 BFGS: 2 13:06:11 -74.926098 1.842459 BFGS: 3 13:06:12 -75.324042 1.833825 BFGS: 4 13:06:12 -75.611351 1.778954 BFGS: 5 13:06:12 -75.837000 1.699160 BFGS: 6 13:06:12 -76.029802 1.605301 BFGS: 7 13:06:12 -76.203723 1.501163 BFGS: 8 13:06:13 -76.365386 1.391724 BFGS: 9 13:06:13 -76.516983 1.275128 BFGS: 10 13:06:13 -76.658617 1.153674 BFGS: 11 13:06:14 -76.789440 1.027737 BFGS: 12 13:06:14 -76.908012 0.897792 BFGS: 13 13:06:14 -77.013044 0.764627 BFGS: 14 13:06:14 -77.103789 0.630848 BFGS: 15 13:06:15 -77.177006 0.492990 BFGS: 16 13:06:15 -77.233891 0.355976 BFGS: 17 13:06:16 -77.274866 0.349506 BFGS: 18 13:06:16 -77.300996 0.299459 BFGS: 19 13:06:17 -77.319346 0.255546 BFGS: 20 13:06:17 -77.335041 0.206383 BFGS: 21 13:06:17 -77.339822 0.234315 BFGS: 22 13:06:17 -77.344295 0.245685 BFGS: 23 13:06:17 -77.351017 0.226943 BFGS: 24 13:06:17 -77.359580 0.161910 BFGS: 25 13:06:18 -77.366629 0.126666 BFGS: 26 13:06:18 -77.370228 0.114172 BFGS: 27 13:06:18 -77.371852 0.097384 BFGS: 28 13:06:18 -77.373246 0.073304 BFGS: 29 13:06:19 -77.375178 0.085478 BFGS: 30 13:06:19 -77.377814 0.082859 BFGS: 31 13:06:20 -77.380493 0.078978 BFGS: 32 13:06:20 -77.382016 0.066571 BFGS: 33 13:06:20 -77.382409 0.046549 BFGS: 34 13:06:21 -77.382501 0.037118 BFGS: 35 13:06:21 -77.382588 0.032314 BFGS: 36 13:06:21 -77.382779 0.039284 BFGS: 37 13:06:22 -77.383098 0.041846 BFGS: 38 13:06:22 -77.383514 0.034315 BFGS: 39 13:06:23 -77.383857 0.023430 BFGS: 40 13:06:23 -77.384083 0.025339 BFGS: 41 13:06:23 -77.384266 0.023550 BFGS: 42 13:06:23 -77.384432 0.016945 BFGS: 43 13:06:24 -77.384524 0.007081 BFGS: 44 13:06:24 -77.384545 0.002752 BFGS: 45 13:06:24 -77.384547 0.001091 BFGS: 46 13:06:25 -77.384547 0.000651 BFGS: 47 13:06:25 -77.384547 0.000297 BFGS: 48 13:06:25 -77.384547 0.000064 BFGS: 49 13:06:26 -77.384547 0.000017 BFGS: 50 13:06:26 -77.384547 0.000007 BFGS: 51 13:06:27 -77.384547 0.000002 BFGS: 52 13:06:27 -77.384547 0.000000 BFGS: 53 13:06:27 -77.384547 0.000000 BFGS: 54 13:06:28 -77.384547 0.000000 Minimization converged after 54 steps. Maximum force component: 8.063159681603873e-09 eV/Angstrom Maximum stress component: 2.680471711746209e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 2.08159259e-01 2.50000000e-01] [7.86313793e-36 7.91840741e-01 7.50000000e-01] [5.00000000e-01 7.08159259e-01 2.50000000e-01] [5.00000000e-01 2.91840741e-01 7.50000000e-01] [5.71104530e-36 4.13937695e-01 5.51988891e-03] [1.82057055e-36 5.86062305e-01 5.05519889e-01] [0.00000000e+00 4.13937695e-01 4.94480111e-01] [0.00000000e+00 5.86062305e-01 9.94480111e-01] [5.00000000e-01 9.13937695e-01 5.51988891e-03] [5.00000000e-01 8.60623054e-02 5.05519889e-01] [5.00000000e-01 9.13937695e-01 4.94480111e-01] [5.00000000e-01 8.60623054e-02 9.94480111e-01] [2.82699611e-36 3.59612320e-03 2.50000000e-01] [0.00000000e+00 9.96403877e-01 7.50000000e-01] [5.00000000e-01 5.03596123e-01 2.50000000e-01] [5.00000000e-01 4.96403877e-01 7.50000000e-01] [3.65252906e-36 8.24767032e-01 2.50000000e-01] [2.04458244e-36 1.75232968e-01 7.50000000e-01] [5.00000000e-01 3.24767032e-01 2.50000000e-01] [5.00000000e-01 6.75232968e-01 7.50000000e-01] [0.00000000e+00 6.51232231e-01 2.50000000e-01] [4.08480771e-36 3.48767769e-01 7.50000000e-01] [5.00000000e-01 1.51232231e-01 2.50000000e-01] [5.00000000e-01 8.48767769e-01 7.50000000e-01]] cellpar = Cell([[4.138335413835765, 8.577833104296993e-38, 0.0], [-1.683721015702973e-35, 23.01470374359783, 0.0], [0.0, 0.0, 7.525383871308312]]) forces = [[-1.02017844e-31 -6.94704083e-09 -4.63787589e-32] [ 1.02017844e-31 6.94704083e-09 4.63787589e-32] [-1.02017844e-31 -6.94704083e-09 -4.63787589e-32] [ 1.02017844e-31 6.94704083e-09 4.63787589e-32] [ 4.66429348e-45 -6.37560092e-09 -8.06315968e-09] [-4.66429348e-45 6.37560092e-09 -8.06315968e-09] [ 4.66429348e-45 -6.37560092e-09 8.06315968e-09] [-4.66429348e-45 6.37560092e-09 8.06315968e-09] [ 4.66429348e-45 -6.37560092e-09 -8.06315968e-09] [-4.66429348e-45 6.37560092e-09 -8.06315968e-09] [ 4.66429348e-45 -6.37560092e-09 8.06315968e-09] [-4.66429348e-45 6.37560092e-09 8.06315968e-09] [-1.18445625e-45 1.61902771e-09 7.42060142e-31] [-1.02017844e-31 -1.61902771e-09 -7.42060142e-31] [ 5.10089222e-32 1.61902771e-09 0.00000000e+00] [-1.02017844e-31 -1.61902771e-09 0.00000000e+00] [-3.14280528e-45 4.29588583e-09 3.71030071e-31] [ 3.14280528e-45 -4.29588583e-09 3.71030071e-31] [-3.14280528e-45 4.29588583e-09 5.56545106e-31] [ 3.14280528e-45 -4.29588583e-09 -3.71030071e-31] [-5.10089222e-32 1.66555860e-09 0.00000000e+00] [ 1.02017844e-31 -1.66555860e-09 0.00000000e+00] [-5.10089222e-32 1.66555860e-09 0.00000000e+00] [ 1.02017844e-31 -1.66555860e-09 -4.63787589e-32]] stress = [-1.64078817e-10 -2.68047171e-10 -9.48054623e-11 0.00000000e+00 0.00000000e+00 5.94502623e-45] energy per atom = -3.224356137277347 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0