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_000 ==== 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 16:11:48 -73.765659 1.8621 BFGS: 1 16:11:48 -74.307115 1.8514 BFGS: 2 16:11:48 -74.926098 1.8425 BFGS: 3 16:11:49 -75.324042 1.8338 BFGS: 4 16:11:49 -75.611351 1.7790 BFGS: 5 16:11:50 -75.837000 1.6992 BFGS: 6 16:11:50 -76.029802 1.6053 BFGS: 7 16:11:50 -76.203723 1.5012 BFGS: 8 16:11:51 -76.365386 1.3917 BFGS: 9 16:11:52 -76.516983 1.2751 BFGS: 10 16:11:52 -76.658617 1.1537 BFGS: 11 16:11:53 -76.789440 1.0277 BFGS: 12 16:11:53 -76.908012 0.8978 BFGS: 13 16:11:54 -77.013044 0.7646 BFGS: 14 16:11:54 -77.103789 0.6308 BFGS: 15 16:11:54 -77.177006 0.4930 BFGS: 16 16:11:54 -77.233891 0.3560 BFGS: 17 16:11:55 -77.274866 0.3495 BFGS: 18 16:11:55 -77.300996 0.2995 BFGS: 19 16:11:55 -77.319346 0.2555 BFGS: 20 16:11:56 -77.335041 0.2064 BFGS: 21 16:11:56 -77.339822 0.2343 BFGS: 22 16:11:57 -77.344295 0.2457 BFGS: 23 16:11:57 -77.351017 0.2269 BFGS: 24 16:11:57 -77.359580 0.1619 BFGS: 25 16:11:58 -77.366629 0.1267 BFGS: 26 16:11:58 -77.370228 0.1142 BFGS: 27 16:11:58 -77.371852 0.0974 BFGS: 28 16:11:59 -77.373246 0.0733 BFGS: 29 16:11:59 -77.375178 0.0855 BFGS: 30 16:11:59 -77.377814 0.0829 BFGS: 31 16:12:00 -77.380493 0.0790 BFGS: 32 16:12:00 -77.382016 0.0666 BFGS: 33 16:12:00 -77.382409 0.0465 BFGS: 34 16:12:01 -77.382501 0.0371 BFGS: 35 16:12:01 -77.382588 0.0323 BFGS: 36 16:12:01 -77.382779 0.0393 BFGS: 37 16:12:02 -77.383098 0.0418 BFGS: 38 16:12:02 -77.383514 0.0343 BFGS: 39 16:12:03 -77.383857 0.0234 BFGS: 40 16:12:03 -77.384083 0.0253 BFGS: 41 16:12:03 -77.384266 0.0236 BFGS: 42 16:12:04 -77.384432 0.0169 BFGS: 43 16:12:04 -77.384524 0.0071 BFGS: 44 16:12:05 -77.384545 0.0028 BFGS: 45 16:12:05 -77.384547 0.0011 BFGS: 46 16:12:06 -77.384547 0.0007 BFGS: 47 16:12:06 -77.384547 0.0003 BFGS: 48 16:12:06 -77.384547 0.0001 BFGS: 49 16:12:07 -77.384547 0.0000 BFGS: 50 16:12:07 -77.384547 0.0000 BFGS: 51 16:12:08 -77.384547 0.0000 BFGS: 52 16:12:08 -77.384547 0.0000 BFGS: 53 16:12:09 -77.384547 0.0000 BFGS: 54 16:12:09 -77.384547 0.0000 Minimization converged after 54 steps. Maximum force component: 8.063151549220215e-09 eV/Angstrom Maximum stress component: 2.680472074743879e-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] [0.00000000e+00 7.91840741e-01 7.50000000e-01] [5.00000000e-01 7.08159259e-01 2.50000000e-01] [5.00000000e-01 2.91840741e-01 7.50000000e-01] [2.27975306e-36 4.13937695e-01 5.51988891e-03] [8.01723881e-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] [1.59389859e-35 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] [3.25223930e-37 8.24767032e-01 2.50000000e-01] [0.00000000e+00 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] [1.85725812e-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, -1.6105926545201685e-36, 0.0], [-1.6333933295372966e-35, 23.014703743597835, 0.0], [0.0, 0.0, 7.5253838713083105]]) forces = [[ 4.93044543e-45 -6.94705549e-09 0.00000000e+00] [-4.93044543e-45 6.94705549e-09 0.00000000e+00] [ 5.10089222e-32 -6.94705549e-09 -1.15946897e-32] [-4.93044543e-45 6.94705549e-09 0.00000000e+00] [ 4.52486607e-45 -6.37558941e-09 -8.06315155e-09] [-4.52486607e-45 6.37558941e-09 -8.06315155e-09] [ 4.52486607e-45 -6.37558941e-09 8.06315155e-09] [-4.52486607e-45 6.37558941e-09 8.06315155e-09] [ 4.52486607e-45 -6.37558941e-09 -8.06315155e-09] [-4.52486607e-45 6.37558941e-09 -8.06315155e-09] [ 4.52486607e-45 -6.37558941e-09 8.06315155e-09] [-4.52486607e-45 6.37558941e-09 8.06315155e-09] [-1.14905809e-45 1.61903634e-09 -1.85515035e-31] [ 1.14905809e-45 -1.61903634e-09 5.56545106e-31] [ 5.10089222e-32 1.61903634e-09 5.56545106e-31] [-5.10089222e-32 -1.61903634e-09 -3.71030071e-31] [-3.04887575e-45 4.29590172e-09 0.00000000e+00] [ 3.04887575e-45 -4.29590172e-09 0.00000000e+00] [-3.04887575e-45 4.29590172e-09 0.00000000e+00] [ 3.04887575e-45 -4.29590172e-09 0.00000000e+00] [-1.18208939e-45 1.66557783e-09 0.00000000e+00] [ 1.18208939e-45 -1.66557783e-09 0.00000000e+00] [-1.18208939e-45 1.66557783e-09 0.00000000e+00] [ 1.18208939e-45 -1.66557783e-09 0.00000000e+00]] stress = [-1.64078610e-10 -2.68047207e-10 -9.48056632e-11 0.00000000e+00 0.00000000e+00 1.29416420e-34] energy per atom = -3.224356137277344 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0