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_001 ==== 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 14:07:57 -52.391427 8.033545 BFGS: 1 14:07:58 -55.463461 5.076231 BFGS: 2 14:07:59 -56.864535 3.196536 BFGS: 3 14:08:00 -57.763894 1.828334 BFGS: 4 14:08:01 -58.302579 1.364693 BFGS: 5 14:08:01 -58.646950 1.543565 BFGS: 6 14:08:03 -58.882166 1.579161 BFGS: 7 14:08:03 -59.089359 1.553091 BFGS: 8 14:08:04 -59.287240 1.489613 BFGS: 9 14:08:05 -59.476939 1.401127 BFGS: 10 14:08:06 -59.655199 1.290714 BFGS: 11 14:08:07 -59.818330 1.160681 BFGS: 12 14:08:08 -59.962320 1.012053 BFGS: 13 14:08:09 -60.083929 0.846562 BFGS: 14 14:08:10 -60.180881 0.666783 BFGS: 15 14:08:10 -60.253242 0.479869 BFGS: 16 14:08:11 -60.304710 0.395398 BFGS: 17 14:08:12 -60.345701 0.372932 BFGS: 18 14:08:13 -60.387584 0.443655 BFGS: 19 14:08:14 -60.431472 0.523052 BFGS: 20 14:08:15 -60.465290 0.487037 BFGS: 21 14:08:16 -60.501826 0.452861 BFGS: 22 14:08:17 -60.563398 0.562809 BFGS: 23 14:08:18 -60.623729 0.599248 BFGS: 24 14:08:19 -60.684186 0.615681 BFGS: 25 14:08:20 -60.746841 0.605267 BFGS: 26 14:08:21 -60.818400 0.429368 BFGS: 27 14:08:22 -60.858546 0.214093 BFGS: 28 14:08:22 -60.869183 0.167006 BFGS: 29 14:08:23 -60.875426 0.171533 BFGS: 30 14:08:24 -60.881136 0.170081 BFGS: 31 14:08:25 -60.887932 0.145213 BFGS: 32 14:08:25 -60.892222 0.113069 BFGS: 33 14:08:26 -60.894125 0.097849 BFGS: 34 14:08:27 -60.895174 0.096653 BFGS: 35 14:08:27 -60.896479 0.094108 BFGS: 36 14:08:28 -60.898506 0.099396 BFGS: 37 14:08:29 -60.901776 0.115913 BFGS: 38 14:08:29 -60.905670 0.109731 BFGS: 39 14:08:30 -60.909098 0.075463 BFGS: 40 14:08:31 -60.910483 0.051392 BFGS: 41 14:08:31 -60.910901 0.036332 BFGS: 42 14:08:32 -60.911097 0.028370 BFGS: 43 14:08:32 -60.911301 0.029965 BFGS: 44 14:08:33 -60.911489 0.030529 BFGS: 45 14:08:33 -60.911626 0.021313 BFGS: 46 14:08:34 -60.911712 0.017774 BFGS: 47 14:08:35 -60.911783 0.019517 BFGS: 48 14:08:35 -60.911858 0.018371 BFGS: 49 14:08:35 -60.911926 0.014158 BFGS: 50 14:08:36 -60.911965 0.012734 BFGS: 51 14:08:36 -60.911984 0.012782 BFGS: 52 14:08:37 -60.911997 0.011525 BFGS: 53 14:08:37 -60.912011 0.009470 BFGS: 54 14:08:38 -60.912027 0.007312 BFGS: 55 14:08:39 -60.912042 0.006845 BFGS: 56 14:08:40 -60.912055 0.007893 BFGS: 57 14:08:41 -60.912069 0.008361 BFGS: 58 14:08:42 -60.912082 0.008963 BFGS: 59 14:08:43 -60.912091 0.005544 BFGS: 60 14:08:43 -60.912095 0.003346 BFGS: 61 14:08:44 -60.912097 0.003782 BFGS: 62 14:08:45 -60.912101 0.005022 BFGS: 63 14:08:46 -60.912107 0.006289 BFGS: 64 14:08:46 -60.912116 0.006947 BFGS: 65 14:08:47 -60.912124 0.004356 BFGS: 66 14:08:47 -60.912126 0.001173 BFGS: 67 14:08:47 -60.912126 0.000111 BFGS: 68 14:08:48 -60.912126 0.000034 BFGS: 69 14:08:48 -60.912126 0.000010 BFGS: 70 14:08:48 -60.912126 0.000002 BFGS: 71 14:08:48 -60.912126 0.000001 BFGS: 72 14:08:49 -60.912126 0.000000 BFGS: 73 14:08:49 -60.912126 0.000000 BFGS: 74 14:08:50 -60.912126 0.000000 Minimization converged after 74 steps. Maximum force component: 4.9804453720880826e-09 eV/Angstrom Maximum stress component: 8.887630017341188e-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] [2.60044971e-35 3.35217998e-01 1.67824073e-02] [5.00000000e-01 1.64782002e-01 5.16782407e-01] [5.00000000e-01 8.35217998e-01 1.67824073e-02] [0.00000000e+00 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] [3.50767514e-35 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] [1.74208284e-35 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] [3.02487757e-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] [0.00000000e+00 8.42314717e-01 4.81304536e-01] [3.26681855e-36 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([4.592628895369072, 26.051048775836453, 8.76680615603806]) forces = [[ 0.00000000e+00 4.21538585e-09 -2.21220864e-09] [ 0.00000000e+00 -4.21538585e-09 -2.21220864e-09] [ 0.00000000e+00 4.21538585e-09 -2.21220864e-09] [ 0.00000000e+00 -4.21538585e-09 -2.21220864e-09] [ 0.00000000e+00 3.33218412e-10 -1.39426082e-09] [ 0.00000000e+00 -3.33218412e-10 -1.39426082e-09] [ 0.00000000e+00 3.33218412e-10 -1.39426082e-09] [ 0.00000000e+00 -3.33218412e-10 -1.39426082e-09] [ 0.00000000e+00 1.53239775e-09 4.98044537e-09] [ 0.00000000e+00 -1.53239775e-09 4.98044537e-09] [ 0.00000000e+00 1.53239775e-09 4.98044537e-09] [ 0.00000000e+00 -1.53239775e-09 4.98044537e-09] [ 0.00000000e+00 3.88008322e-09 1.96639805e-09] [ 0.00000000e+00 -3.88008322e-09 1.96639805e-09] [ 0.00000000e+00 3.88008322e-09 1.96639805e-09] [ 0.00000000e+00 -3.88008322e-09 1.96639805e-09] [ 0.00000000e+00 4.36006406e-09 -4.34386152e-10] [ 0.00000000e+00 -4.36006406e-09 -4.34386152e-10] [ 0.00000000e+00 4.36006406e-09 -4.34386152e-10] [ 0.00000000e+00 -4.36006406e-09 -4.34386152e-10] [ 0.00000000e+00 4.39128531e-09 -2.90598796e-09] [ 0.00000000e+00 -4.39128531e-09 -2.90598796e-09] [ 0.00000000e+00 4.39128531e-09 -2.90598796e-09] [ 0.00000000e+00 -4.39128531e-09 -2.90598796e-09]] stress = [7.78952937e-11 3.12071381e-11 8.88763002e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.5380052677907 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0