element(s): ['Cs', 'F', 'Li'] AFLOW prototype label: A2B5C3_oC20_38_ab_3a2b_2ab Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0523', '1.015448', '5.0705278', '0.26917809', '0.51254492', '0.91508802', '0.10931951', '0.42335504', '0.014038836', '0.6187733', '0.38955223', '0.78027616', '0.87714391'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'F', 'F', 'F', 'F', 'F', 'Li', 'Li', 'Li'] representative atom coordinates = [[0. 0. 0.26917809] [0.5 0. 0.6187733 ] [0. 0. 0.51254492] [0. 0. 0.91508802] [0. 0. 0.10931951] [0.5 0. 0.38955223] [0.5 0. 0.78027616] [0. 0. 0.42335504] [0. 0. 0.01403884] [0.5 0. 0.87714391]] spacegroup = 38 cell = [[4.0523, 0, 0], [0, 4.1149, 0], [0, 0, 20.5473]] ========================================= Step Time Energy fmax BFGS: 0 13:25:23 -81.214554 9.5340 BFGS: 1 13:25:23 -83.248165 7.3254 BFGS: 2 13:25:23 -84.801886 4.9143 BFGS: 3 13:25:23 -86.175842 4.1138 BFGS: 4 13:25:23 -87.110117 3.7955 BFGS: 5 13:25:23 -87.789541 3.4747 BFGS: 6 13:25:23 -88.338741 3.1694 BFGS: 7 13:25:23 -88.815824 2.8627 BFGS: 8 13:25:24 -89.249060 2.5635 BFGS: 9 13:25:24 -89.651115 2.2633 BFGS: 10 13:25:24 -90.031623 1.9708 BFGS: 11 13:25:24 -90.395270 1.7225 BFGS: 12 13:25:24 -90.745910 1.7285 BFGS: 13 13:25:24 -91.085431 1.7226 BFGS: 14 13:25:24 -91.414628 1.6983 BFGS: 15 13:25:24 -91.731722 1.6452 BFGS: 16 13:25:24 -92.032515 1.5505 BFGS: 17 13:25:24 -92.291918 1.4024 BFGS: 18 13:25:24 -92.507697 1.1941 BFGS: 19 13:25:24 -92.681112 0.9337 BFGS: 20 13:25:24 -92.817199 0.7897 BFGS: 21 13:25:24 -92.924715 0.7400 BFGS: 22 13:25:24 -93.014963 0.8252 BFGS: 23 13:25:24 -93.099398 0.9243 BFGS: 24 13:25:24 -93.190695 0.9393 BFGS: 25 13:25:24 -93.290093 0.8366 BFGS: 26 13:25:24 -93.387115 0.6544 BFGS: 27 13:25:24 -93.461457 0.6107 BFGS: 28 13:25:24 -93.517375 0.4572 BFGS: 29 13:25:24 -93.555895 0.4958 BFGS: 30 13:25:24 -93.579936 0.4069 BFGS: 31 13:25:25 -93.609217 0.4154 BFGS: 32 13:25:25 -93.637220 0.4442 BFGS: 33 13:25:25 -93.655235 0.3874 BFGS: 34 13:25:25 -93.665940 0.2494 BFGS: 35 13:25:25 -93.670110 0.1910 BFGS: 36 13:25:25 -93.673167 0.1586 BFGS: 37 13:25:25 -93.676520 0.1676 BFGS: 38 13:25:25 -93.679530 0.1140 BFGS: 39 13:25:25 -93.681097 0.0602 BFGS: 40 13:25:25 -93.681469 0.0406 BFGS: 41 13:25:25 -93.681589 0.0442 BFGS: 42 13:25:25 -93.681775 0.0443 BFGS: 43 13:25:26 -93.682114 0.0436 BFGS: 44 13:25:26 -93.682554 0.0517 BFGS: 45 13:25:26 -93.682852 0.0320 BFGS: 46 13:25:26 -93.682936 0.0167 BFGS: 47 13:25:26 -93.682950 0.0141 BFGS: 48 13:25:26 -93.682960 0.0121 BFGS: 49 13:25:26 -93.682979 0.0121 BFGS: 50 13:25:26 -93.682999 0.0112 BFGS: 51 13:25:26 -93.683011 0.0054 BFGS: 52 13:25:26 -93.683013 0.0018 BFGS: 53 13:25:26 -93.683013 0.0002 BFGS: 54 13:25:26 -93.683013 0.0001 BFGS: 55 13:25:26 -93.683013 0.0001 BFGS: 56 13:25:26 -93.683013 0.0000 BFGS: 57 13:25:26 -93.683013 0.0000 BFGS: 58 13:25:27 -93.683013 0.0000 BFGS: 59 13:25:27 -93.683013 0.0000 BFGS: 60 13:25:27 -93.683013 0.0000 BFGS: 61 13:25:27 -93.683013 0.0000 Minimization converged after 61 steps. Maximum force component: 3.2972353037899135e-09 eV/Angstrom Maximum stress component: 2.1024744680968317e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0. 0. 0.26573827] [0. 0.5 0.76573827] [0.5 0. 0.59455918] [0.5 0.5 0.09455918] [0. 0. 0.50555743] [0. 0.5 0.00555743] [0. 0. 0.90134606] [0. 0.5 0.40134606] [0. 0. 0.07785884] [0. 0.5 0.57785884] [0.5 0. 0.41741812] [0.5 0.5 0.91741812] [0.5 0. 0.82293402] [0.5 0.5 0.32293402] [0. 0. 0.42172217] [0. 0.5 0.92172217] [0. 0. 0.98936517] [0. 0.5 0.48936517] [0.5 0. 0.91277075] [0.5 0.5 0.41277075]] cellpar = Cell([4.183194673396007, 4.108214345263194, 20.912504871529755]) forces = [[ 0.00000000e+00 0.00000000e+00 1.65859598e-09] [ 0.00000000e+00 0.00000000e+00 1.65859598e-09] [ 0.00000000e+00 0.00000000e+00 -7.29291350e-11] [ 0.00000000e+00 0.00000000e+00 -7.29291350e-11] [ 0.00000000e+00 0.00000000e+00 5.78987784e-10] [ 0.00000000e+00 0.00000000e+00 5.78987784e-10] [ 0.00000000e+00 0.00000000e+00 2.47800931e-09] [ 0.00000000e+00 0.00000000e+00 2.47800931e-09] [ 0.00000000e+00 0.00000000e+00 -1.41048666e-09] [ 0.00000000e+00 0.00000000e+00 -1.41048666e-09] [ 0.00000000e+00 0.00000000e+00 4.53810949e-10] [ 0.00000000e+00 0.00000000e+00 4.53810949e-10] [ 0.00000000e+00 0.00000000e+00 1.57929553e-09] [ 0.00000000e+00 0.00000000e+00 1.57929553e-09] [ 0.00000000e+00 0.00000000e+00 -6.90083244e-10] [ 0.00000000e+00 0.00000000e+00 -6.90083244e-10] [ 0.00000000e+00 0.00000000e+00 -1.27795612e-09] [ 0.00000000e+00 0.00000000e+00 -1.27795612e-09] [ 0.00000000e+00 0.00000000e+00 -3.29723530e-09] [ 0.00000000e+00 0.00000000e+00 -3.29723530e-09]] stress = [ 3.83749950e-11 2.10247447e-10 -1.54737100e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.6841506657020355 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0