element(s): ['Cs', 'I', 'Li'] AFLOW prototype label: A2B3C_oC24_36_2a_3a_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.825', '5.4636062', '1.8369119', '0.6756075', '0.49208478', '0.50534089', '0.98669754', '0.085763677', '0.73128307', '0.70777994', '0.97134143', '0.088682001', '0.23946465', '0.84955584', '0.48259852'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'I', 'I', 'I', 'Li'] representative atom coordinates = [[0. 0.6756075 0.49208478] [0. 0.50534089 0.98669754] [0. 0.08576368 0.73128307] [0. 0.70777994 0.97134143] [0. 0.088682 0.23946465] [0. 0.84955584 0.48259852]] spacegroup = 36 cell = [[4.825, 0, 0], [0, 26.3619, 0], [0, 0, 8.8631]] ========================================= Step Time Energy fmax BFGS: 0 13:23:44 -52.391427 8.0335 BFGS: 1 13:23:44 -55.463461 5.0762 BFGS: 2 13:23:44 -56.864535 3.1965 BFGS: 3 13:23:44 -57.763894 1.8283 BFGS: 4 13:23:44 -58.302579 1.3647 BFGS: 5 13:23:44 -58.646950 1.5436 BFGS: 6 13:23:44 -58.882166 1.5792 BFGS: 7 13:23:45 -59.089359 1.5531 BFGS: 8 13:23:45 -59.287240 1.4896 BFGS: 9 13:23:45 -59.476939 1.4011 BFGS: 10 13:23:46 -59.655199 1.2907 BFGS: 11 13:23:46 -59.818330 1.1607 BFGS: 12 13:23:47 -59.962320 1.0121 BFGS: 13 13:23:47 -60.083929 0.8466 BFGS: 14 13:23:48 -60.180881 0.6668 BFGS: 15 13:23:48 -60.253242 0.4799 BFGS: 16 13:23:49 -60.304710 0.3954 BFGS: 17 13:23:49 -60.345701 0.3729 BFGS: 18 13:23:49 -60.387584 0.4437 BFGS: 19 13:23:50 -60.431472 0.5231 BFGS: 20 13:23:50 -60.465290 0.4870 BFGS: 21 13:23:50 -60.501826 0.4529 BFGS: 22 13:23:51 -60.563398 0.5628 BFGS: 23 13:23:51 -60.623729 0.5992 BFGS: 24 13:23:52 -60.684186 0.6157 BFGS: 25 13:23:52 -60.746841 0.6053 BFGS: 26 13:23:52 -60.818400 0.4294 BFGS: 27 13:23:53 -60.858546 0.2141 BFGS: 28 13:23:53 -60.869183 0.1670 BFGS: 29 13:23:53 -60.875426 0.1715 BFGS: 30 13:23:53 -60.881136 0.1701 BFGS: 31 13:23:53 -60.887932 0.1452 BFGS: 32 13:23:53 -60.892222 0.1131 BFGS: 33 13:23:53 -60.894125 0.0978 BFGS: 34 13:23:54 -60.895174 0.0967 BFGS: 35 13:23:54 -60.896479 0.0941 BFGS: 36 13:23:54 -60.898506 0.0994 BFGS: 37 13:23:55 -60.901776 0.1159 BFGS: 38 13:23:55 -60.905670 0.1097 BFGS: 39 13:23:56 -60.909098 0.0755 BFGS: 40 13:23:56 -60.910483 0.0514 BFGS: 41 13:23:56 -60.910901 0.0363 BFGS: 42 13:23:57 -60.911097 0.0284 BFGS: 43 13:23:57 -60.911301 0.0300 BFGS: 44 13:23:58 -60.911489 0.0305 BFGS: 45 13:23:58 -60.911626 0.0213 BFGS: 46 13:23:58 -60.911712 0.0178 BFGS: 47 13:23:59 -60.911783 0.0195 BFGS: 48 13:23:59 -60.911858 0.0184 BFGS: 49 13:23:59 -60.911926 0.0142 BFGS: 50 13:24:00 -60.911965 0.0127 BFGS: 51 13:24:00 -60.911984 0.0128 BFGS: 52 13:24:01 -60.911997 0.0115 BFGS: 53 13:24:01 -60.912011 0.0095 BFGS: 54 13:24:01 -60.912027 0.0073 BFGS: 55 13:24:02 -60.912042 0.0068 BFGS: 56 13:24:02 -60.912055 0.0079 BFGS: 57 13:24:03 -60.912069 0.0084 BFGS: 58 13:24:03 -60.912082 0.0090 BFGS: 59 13:24:03 -60.912091 0.0055 BFGS: 60 13:24:04 -60.912095 0.0033 BFGS: 61 13:24:04 -60.912097 0.0038 BFGS: 62 13:24:04 -60.912101 0.0050 BFGS: 63 13:24:05 -60.912107 0.0063 BFGS: 64 13:24:05 -60.912116 0.0069 BFGS: 65 13:24:05 -60.912124 0.0044 BFGS: 66 13:24:06 -60.912126 0.0012 BFGS: 67 13:24:06 -60.912126 0.0001 BFGS: 68 13:24:07 -60.912126 0.0000 BFGS: 69 13:24:07 -60.912126 0.0000 BFGS: 70 13:24:08 -60.912126 0.0000 BFGS: 71 13:24:08 -60.912126 0.0000 BFGS: 72 13:24:09 -60.912126 0.0000 BFGS: 73 13:24:09 -60.912126 0.0000 BFGS: 74 13:24:09 -60.912126 0.0000 Minimization converged after 74 steps. Maximum force component: 4.980487107800191e-09 eV/Angstrom Maximum stress component: 8.887632517997716e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 6.64782002e-01 5.16782407e-01] [0.00000000e+00 3.35217998e-01 1.67824073e-02] [5.00000000e-01 1.64782002e-01 5.16782407e-01] [5.00000000e-01 8.35217998e-01 1.67824073e-02] [2.35576400e-35 5.02740948e-01 9.96096241e-01] [0.00000000e+00 4.97259052e-01 4.96096241e-01] [5.00000000e-01 2.74094821e-03 9.96096241e-01] [5.00000000e-01 9.97259052e-01 4.96096241e-01] [7.19918543e-38 7.88075794e-02 7.40923914e-01] [0.00000000e+00 9.21192421e-01 2.40923914e-01] [5.00000000e-01 5.78807579e-01 7.40923914e-01] [5.00000000e-01 4.21192421e-01 2.40923914e-01] [4.27906919e-36 7.25862074e-01 9.20304670e-01] [0.00000000e+00 2.74137926e-01 4.20304670e-01] [5.00000000e-01 2.25862074e-01 9.20304670e-01] [5.00000000e-01 7.74137926e-01 4.20304670e-01] [0.00000000e+00 8.85011658e-02 2.48058221e-01] [3.95516684e-36 9.11498834e-01 7.48058221e-01] [5.00000000e-01 5.88501166e-01 2.48058221e-01] [5.00000000e-01 4.11498834e-01 7.48058221e-01] [6.63842050e-36 8.42314717e-01 4.81304536e-01] [0.00000000e+00 1.57685283e-01 9.81304536e-01] [5.00000000e-01 3.42314717e-01 4.81304536e-01] [5.00000000e-01 6.57685283e-01 9.81304536e-01]] cellpar = Cell([4.592628895369073, 26.051048775836456, 8.766806156038056]) forces = [[ 0.00000000e+00 4.21538660e-09 -2.21221545e-09] [ 0.00000000e+00 -4.21538660e-09 -2.21221545e-09] [ 0.00000000e+00 4.21538660e-09 -2.21221545e-09] [ 0.00000000e+00 -4.21538660e-09 -2.21221545e-09] [ 0.00000000e+00 3.33228985e-10 -1.39427807e-09] [ 0.00000000e+00 -3.33228985e-10 -1.39427807e-09] [ 0.00000000e+00 3.33228985e-10 -1.39427807e-09] [ 0.00000000e+00 -3.33228985e-10 -1.39427807e-09] [ 0.00000000e+00 1.53245403e-09 4.98048711e-09] [ 0.00000000e+00 -1.53245403e-09 4.98048711e-09] [ 0.00000000e+00 1.53245403e-09 4.98048711e-09] [ 0.00000000e+00 -1.53245403e-09 4.98048711e-09] [ 0.00000000e+00 3.88007170e-09 1.96640649e-09] [ 0.00000000e+00 -3.88007170e-09 1.96640649e-09] [ 0.00000000e+00 3.88007170e-09 1.96640649e-09] [ 0.00000000e+00 -3.88007170e-09 1.96640649e-09] [ 0.00000000e+00 4.36008817e-09 -4.34391061e-10] [ 0.00000000e+00 -4.36008817e-09 -4.34391061e-10] [ 0.00000000e+00 4.36008817e-09 -4.34391061e-10] [ 0.00000000e+00 -4.36008817e-09 -4.34391061e-10] [ 0.00000000e+00 4.39131081e-09 -2.90600877e-09] [ 0.00000000e+00 -4.39131081e-09 -2.90600877e-09] [ 0.00000000e+00 4.39131081e-09 -2.90600877e-09] [ 0.00000000e+00 -4.39131081e-09 -2.90600877e-09]] stress = [7.78954141e-11 3.12073451e-11 8.88763252e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.5380052677907012 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0