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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 17:38:42 -152.175977 5.164088 BFGS: 1 17:38:42 -153.842406 5.524590 BFGS: 2 17:38:42 -155.096223 5.695354 BFGS: 3 17:38:42 -156.177526 5.794183 BFGS: 4 17:38:42 -157.155086 5.852872 BFGS: 5 17:38:42 -158.059190 5.886383 BFGS: 6 17:38:42 -158.907360 5.916588 BFGS: 7 17:38:42 -159.708172 5.918000 BFGS: 8 17:38:42 -160.468756 5.906742 BFGS: 9 17:38:42 -161.193864 5.885405 BFGS: 10 17:38:42 -161.886700 5.852771 BFGS: 11 17:38:43 -162.549604 5.810724 BFGS: 12 17:38:43 -163.184369 5.759698 BFGS: 13 17:38:43 -163.792327 5.699991 BFGS: 14 17:38:43 -164.374535 5.631921 BFGS: 15 17:38:43 -164.932407 5.560243 BFGS: 16 17:38:43 -165.465954 5.478333 BFGS: 17 17:38:43 -165.975673 5.385656 BFGS: 18 17:38:43 -166.461999 5.286415 BFGS: 19 17:38:43 -166.925351 5.180608 BFGS: 20 17:38:43 -167.366172 5.064116 BFGS: 21 17:38:43 -167.785399 4.948510 BFGS: 22 17:38:43 -168.182861 4.816863 BFGS: 23 17:38:43 -168.558751 4.678009 BFGS: 24 17:38:44 -168.913485 4.532162 BFGS: 25 17:38:44 -169.247541 4.379651 BFGS: 26 17:38:44 -169.561465 4.220900 BFGS: 27 17:38:44 -169.855878 4.056425 BFGS: 28 17:38:44 -170.131486 3.886830 BFGS: 29 17:38:44 -170.389082 3.712798 BFGS: 30 17:38:44 -170.629567 3.535516 BFGS: 31 17:38:44 -170.853864 3.354892 BFGS: 32 17:38:44 -171.063083 3.174450 BFGS: 33 17:38:44 -171.258171 2.990806 BFGS: 34 17:38:44 -171.440268 2.806358 BFGS: 35 17:38:44 -171.610436 2.622140 BFGS: 36 17:38:45 -171.769722 2.438795 BFGS: 37 17:38:45 -171.919111 2.256855 BFGS: 38 17:38:45 -172.059535 2.078127 BFGS: 39 17:38:46 -172.191813 1.900113 BFGS: 40 17:38:46 -172.316603 1.724361 BFGS: 41 17:38:46 -172.434475 1.550909 BFGS: 42 17:38:46 -172.545868 1.379687 BFGS: 43 17:38:46 -172.651102 1.211375 BFGS: 44 17:38:46 -172.750360 1.046891 BFGS: 45 17:38:46 -172.843714 0.975748 BFGS: 46 17:38:46 -172.931467 0.929293 BFGS: 47 17:38:46 -173.012872 0.872214 BFGS: 48 17:38:47 -173.087784 0.800228 BFGS: 49 17:38:47 -173.155798 0.712339 BFGS: 50 17:38:47 -173.216325 0.607530 BFGS: 51 17:38:47 -173.268784 0.628123 BFGS: 52 17:38:47 -173.312557 0.657433 BFGS: 53 17:38:47 -173.347406 0.658669 BFGS: 54 17:38:47 -173.372034 0.600148 BFGS: 55 17:38:47 -173.390284 0.501434 BFGS: 56 17:38:47 -173.416656 0.267351 BFGS: 57 17:38:47 -173.422951 0.224765 BFGS: 58 17:38:47 -173.426273 0.203199 BFGS: 59 17:38:47 -173.430029 0.166080 BFGS: 60 17:38:47 -173.434473 0.120902 BFGS: 61 17:38:47 -173.438374 0.102276 BFGS: 62 17:38:47 -173.440976 0.084068 BFGS: 63 17:38:48 -173.442491 0.070699 BFGS: 64 17:38:48 -173.443467 0.061548 BFGS: 65 17:38:48 -173.443977 0.041782 BFGS: 66 17:38:48 -173.444292 0.036516 BFGS: 67 17:38:49 -173.444468 0.031251 BFGS: 68 17:38:49 -173.444638 0.023335 BFGS: 69 17:38:49 -173.444737 0.023925 BFGS: 70 17:38:50 -173.444793 0.015632 BFGS: 71 17:38:50 -173.444808 0.005750 BFGS: 72 17:38:50 -173.444811 0.003161 BFGS: 73 17:38:50 -173.444812 0.002737 BFGS: 74 17:38:50 -173.444813 0.002056 BFGS: 75 17:38:50 -173.444813 0.001591 BFGS: 76 17:38:51 -173.444814 0.001077 BFGS: 77 17:38:51 -173.444814 0.000472 BFGS: 78 17:38:51 -173.444814 0.000176 BFGS: 79 17:38:51 -173.444814 0.000079 BFGS: 80 17:38:51 -173.444814 0.000017 BFGS: 81 17:38:51 -173.444814 0.000003 BFGS: 82 17:38:51 -173.444814 0.000000 BFGS: 83 17:38:51 -173.444814 0.000000 BFGS: 84 17:38:51 -173.444814 0.000000 Minimization converged after 84 steps. Maximum force component: 6.585924156232097e-09 eV/Angstrom Maximum stress component: 1.0322441636901345e-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 1.76309031e-01 2.50000000e-01] [0.00000000e+00 8.23690969e-01 7.50000000e-01] [5.00000000e-01 6.76309031e-01 2.50000000e-01] [5.00000000e-01 3.23690969e-01 7.50000000e-01] [3.01518902e-36 4.04440842e-01 1.72952942e-02] [9.42887684e-36 5.95559158e-01 5.17295294e-01] [0.00000000e+00 4.04440842e-01 4.82704706e-01] [0.00000000e+00 5.95559158e-01 9.82704706e-01] [5.00000000e-01 9.04440842e-01 1.72952942e-02] [5.00000000e-01 9.55591580e-02 5.17295294e-01] [5.00000000e-01 9.04440842e-01 4.82704706e-01] [5.00000000e-01 9.55591580e-02 9.82704706e-01] [0.00000000e+00 1.33585473e-02 2.50000000e-01] [9.86993959e-36 9.86641453e-01 7.50000000e-01] [5.00000000e-01 5.13358547e-01 2.50000000e-01] [5.00000000e-01 4.86641453e-01 7.50000000e-01] [2.37760970e-36 8.06597807e-01 2.50000000e-01] [0.00000000e+00 1.93402193e-01 7.50000000e-01] [5.00000000e-01 3.06597807e-01 2.50000000e-01] [5.00000000e-01 6.93402193e-01 7.50000000e-01] [0.00000000e+00 6.42445528e-01 2.50000000e-01] [2.93864691e-36 3.57554472e-01 7.50000000e-01] [5.00000000e-01 1.42445528e-01 2.50000000e-01] [5.00000000e-01 8.57554472e-01 7.50000000e-01]] cellpar = Cell([[4.320478724209502, 4.885650222356405e-37, 0.0], [7.165043323406389e-36, 20.88162291410269, 0.0], [0.0, 0.0, 7.841156801065485]]) forces = [[-2.25980673e-45 -6.58592416e-09 -2.41624299e-32] [ 2.25980673e-45 6.58592416e-09 1.20812149e-32] [-2.25980673e-45 -6.58592416e-09 -2.41624299e-32] [ 2.25980673e-45 6.58592416e-09 0.00000000e+00] [-5.32540118e-32 -2.03379190e-11 -1.51712114e-09] [ 5.32540118e-32 2.03379190e-11 -1.51712114e-09] [-1.33135030e-32 -2.03379190e-11 1.51712114e-09] [ 2.66270059e-32 2.03379190e-11 1.51712114e-09] [-5.32540118e-32 -2.03379190e-11 -1.51712114e-09] [ 2.66270059e-32 2.03379190e-11 -1.51712114e-09] [-1.33135030e-32 -2.03379190e-11 1.51712114e-09] [ 6.97848398e-48 2.03379190e-11 1.51712114e-09] [ 2.13016047e-31 -3.42625219e-09 0.00000000e+00] [ 1.23149902e-31 3.42625219e-09 0.00000000e+00] [ 2.13016047e-31 -3.42625219e-09 0.00000000e+00] [ 1.06508024e-31 3.42625219e-09 0.00000000e+00] [-5.32540118e-32 5.93128013e-09 1.93299439e-31] [ 5.32540118e-32 -5.93128013e-09 -1.93299439e-31] [ 2.03518085e-45 5.93128013e-09 9.66497196e-32] [-2.03518085e-45 -5.93128013e-09 -9.66497196e-32] [ 1.06930866e-45 3.11636641e-09 0.00000000e+00] [-1.06930866e-45 -3.11636641e-09 0.00000000e+00] [ 1.06930866e-45 3.11636641e-09 0.00000000e+00] [-1.06930866e-45 -3.11636641e-09 0.00000000e+00]] stress = [8.90257809e-11 2.80951736e-11 1.03224416e-10 0.00000000e+00 0.00000000e+00 1.94620035e-46] energy per atom = -7.226867236273615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0