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 16:12:12 -152.175977 5.1641 BFGS: 1 16:12:12 -153.842406 5.5246 BFGS: 2 16:12:13 -155.096223 5.6954 BFGS: 3 16:12:13 -156.177526 5.7942 BFGS: 4 16:12:13 -157.155086 5.8529 BFGS: 5 16:12:13 -158.059190 5.8864 BFGS: 6 16:12:13 -158.907360 5.9166 BFGS: 7 16:12:13 -159.708172 5.9180 BFGS: 8 16:12:13 -160.468756 5.9067 BFGS: 9 16:12:14 -161.193864 5.8854 BFGS: 10 16:12:14 -161.886700 5.8528 BFGS: 11 16:12:14 -162.549604 5.8107 BFGS: 12 16:12:14 -163.184369 5.7597 BFGS: 13 16:12:14 -163.792327 5.7000 BFGS: 14 16:12:15 -164.374535 5.6319 BFGS: 15 16:12:15 -164.932407 5.5602 BFGS: 16 16:12:15 -165.465954 5.4783 BFGS: 17 16:12:15 -165.975673 5.3857 BFGS: 18 16:12:15 -166.461999 5.2864 BFGS: 19 16:12:15 -166.925351 5.1806 BFGS: 20 16:12:15 -167.366172 5.0641 BFGS: 21 16:12:15 -167.785399 4.9485 BFGS: 22 16:12:16 -168.182861 4.8169 BFGS: 23 16:12:16 -168.558751 4.6780 BFGS: 24 16:12:16 -168.913485 4.5322 BFGS: 25 16:12:16 -169.247541 4.3797 BFGS: 26 16:12:16 -169.561465 4.2209 BFGS: 27 16:12:16 -169.855878 4.0564 BFGS: 28 16:12:16 -170.131486 3.8868 BFGS: 29 16:12:17 -170.389082 3.7128 BFGS: 30 16:12:17 -170.629567 3.5355 BFGS: 31 16:12:17 -170.853864 3.3549 BFGS: 32 16:12:17 -171.063083 3.1744 BFGS: 33 16:12:17 -171.258171 2.9908 BFGS: 34 16:12:17 -171.440268 2.8064 BFGS: 35 16:12:17 -171.610436 2.6221 BFGS: 36 16:12:17 -171.769722 2.4388 BFGS: 37 16:12:18 -171.919111 2.2569 BFGS: 38 16:12:18 -172.059535 2.0781 BFGS: 39 16:12:18 -172.191813 1.9001 BFGS: 40 16:12:18 -172.316603 1.7244 BFGS: 41 16:12:18 -172.434475 1.5509 BFGS: 42 16:12:18 -172.545868 1.3797 BFGS: 43 16:12:18 -172.651102 1.2114 BFGS: 44 16:12:19 -172.750360 1.0469 BFGS: 45 16:12:19 -172.843714 0.9757 BFGS: 46 16:12:19 -172.931467 0.9293 BFGS: 47 16:12:19 -173.012872 0.8722 BFGS: 48 16:12:19 -173.087784 0.8002 BFGS: 49 16:12:19 -173.155798 0.7123 BFGS: 50 16:12:19 -173.216325 0.6075 BFGS: 51 16:12:20 -173.268784 0.6281 BFGS: 52 16:12:20 -173.312557 0.6574 BFGS: 53 16:12:20 -173.347406 0.6587 BFGS: 54 16:12:20 -173.372034 0.6001 BFGS: 55 16:12:20 -173.390284 0.5014 BFGS: 56 16:12:20 -173.416656 0.2674 BFGS: 57 16:12:20 -173.422951 0.2248 BFGS: 58 16:12:20 -173.426273 0.2032 BFGS: 59 16:12:21 -173.430029 0.1661 BFGS: 60 16:12:21 -173.434473 0.1209 BFGS: 61 16:12:21 -173.438374 0.1023 BFGS: 62 16:12:21 -173.440976 0.0841 BFGS: 63 16:12:21 -173.442491 0.0707 BFGS: 64 16:12:21 -173.443467 0.0615 BFGS: 65 16:12:21 -173.443977 0.0418 BFGS: 66 16:12:22 -173.444292 0.0365 BFGS: 67 16:12:22 -173.444468 0.0313 BFGS: 68 16:12:22 -173.444638 0.0233 BFGS: 69 16:12:22 -173.444737 0.0239 BFGS: 70 16:12:22 -173.444793 0.0156 BFGS: 71 16:12:22 -173.444808 0.0057 BFGS: 72 16:12:22 -173.444811 0.0032 BFGS: 73 16:12:22 -173.444812 0.0027 BFGS: 74 16:12:22 -173.444813 0.0021 BFGS: 75 16:12:23 -173.444813 0.0016 BFGS: 76 16:12:23 -173.444814 0.0011 BFGS: 77 16:12:23 -173.444814 0.0005 BFGS: 78 16:12:23 -173.444814 0.0002 BFGS: 79 16:12:23 -173.444814 0.0001 BFGS: 80 16:12:23 -173.444814 0.0000 BFGS: 81 16:12:23 -173.444814 0.0000 BFGS: 82 16:12:24 -173.444814 0.0000 BFGS: 83 16:12:24 -173.444814 0.0000 BFGS: 84 16:12:24 -173.444814 0.0000 Minimization converged after 84 steps. Maximum force component: 6.58590031354212e-09 eV/Angstrom Maximum stress component: 1.0322430588317128e-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] [0.00000000e+00 4.04440842e-01 1.72952942e-02] [0.00000000e+00 5.95559158e-01 5.17295294e-01] [6.72708785e-36 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] [0.00000000e+00 9.86641453e-01 7.50000000e-01] [5.00000000e-01 5.13358547e-01 2.50000000e-01] [5.00000000e-01 4.86641453e-01 7.50000000e-01] [5.83779308e-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] [5.48387666e-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, -2.577932175422648e-36, 0.0], [3.813308868421352e-36, 20.88162291410269, 0.0], [0.0, 0.0, 7.841156801065484]]) forces = [[-6.90637966e-32 -6.58590031e-09 -4.83248598e-32] [ 1.20268775e-45 6.58590031e-09 4.83248598e-32] [-7.32242663e-32 -6.58590031e-09 4.83248598e-32] [-6.65675148e-33 6.58590031e-09 -4.83248598e-32] [-1.74739726e-32 -2.03475080e-11 -1.51710494e-09] [-2.66270059e-32 2.03475080e-11 -1.51710494e-09] [ 1.99702544e-32 -2.03475080e-11 1.51710494e-09] [-3.32837574e-33 2.03475080e-11 1.51710494e-09] [-1.99702544e-32 -2.03475080e-11 -1.51710494e-09] [-3.99405089e-32 2.03475080e-11 -1.51710494e-09] [ 6.65675148e-33 -2.03475080e-11 1.51710494e-09] [ 1.33135030e-32 2.03475080e-11 1.51710494e-09] [ 6.65675148e-33 -3.42625407e-09 1.54639551e-30] [-1.66418787e-32 3.42625407e-09 -1.54639551e-30] [-6.25687241e-46 -3.42625407e-09 -1.54639551e-30] [ 9.98512722e-33 3.42625407e-09 1.54639551e-30] [-9.98512722e-33 5.93129727e-09 1.33082133e-32] [ 5.32540118e-32 -5.93129727e-09 0.00000000e+00] [-2.82911938e-32 5.93129727e-09 0.00000000e+00] [ 2.66270059e-32 -5.93129727e-09 0.00000000e+00] [ 9.73549904e-32 3.11632832e-09 0.00000000e+00] [ 1.99702544e-31 -3.11632832e-09 0.00000000e+00] [ 1.09836399e-31 3.11632832e-09 -7.73197757e-31] [ 2.13016047e-31 -3.11632832e-09 7.73197757e-31]] stress = [8.90256330e-11 2.80953142e-11 1.03224306e-10 0.00000000e+00 0.00000000e+00 5.46492657e-34] 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