element(s): ['Cl', 'Cs', 'Li'] AFLOW prototype label: A3BC2_oP24_60_cd_c_d Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.6923', '0.58935733', '0.543747', '0.31161091', '0.79806773', '0.24864304', '0.60498361', '0.060993629', '0.31552303', '0.85192564', '0.2392052'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cs', 'Li'] representative atom coordinates = [[0. 0.31161091 0.25 ] [0.24864304 0.60498361 0.06099363] [0. 0.79806773 0.25 ] [0.31552303 0.85192564 0.2392052 ]] spacegroup = 60 cell = [[12.6923, 0, 0], [0, 7.4803, 0], [0, 0, 6.9014]] ========================================= Step Time Energy fmax BFGS: 0 13:06:11 -74.468641 0.645480 BFGS: 1 13:06:12 -74.550069 0.616388 BFGS: 2 13:06:13 -74.850130 0.868455 BFGS: 3 13:06:13 -75.007277 0.970803 BFGS: 4 13:06:14 -75.119048 0.981178 BFGS: 5 13:06:14 -75.216498 0.931884 BFGS: 6 13:06:15 -75.311386 0.848260 BFGS: 7 13:06:15 -75.405100 0.822206 BFGS: 8 13:06:16 -75.498375 0.862630 BFGS: 9 13:06:16 -75.591099 0.876558 BFGS: 10 13:06:17 -75.685668 0.879227 BFGS: 11 13:06:17 -75.785108 0.877159 BFGS: 12 13:06:18 -75.891445 0.872571 BFGS: 13 13:06:18 -76.005843 0.991670 BFGS: 14 13:06:19 -76.132891 1.126614 BFGS: 15 13:06:19 -76.267994 1.250361 BFGS: 16 13:06:19 -76.416302 1.366284 BFGS: 17 13:06:20 -76.574464 1.464380 BFGS: 18 13:06:20 -76.742133 1.545525 BFGS: 19 13:06:21 -76.912383 1.598785 BFGS: 20 13:06:21 -77.085472 1.623465 BFGS: 21 13:06:22 -77.256637 1.614260 BFGS: 22 13:06:22 -77.420964 1.567213 BFGS: 23 13:06:23 -77.574236 1.479977 BFGS: 24 13:06:23 -77.712222 1.398271 BFGS: 25 13:06:24 -77.848258 1.367955 BFGS: 26 13:06:24 -77.982849 1.317504 BFGS: 27 13:06:24 -78.135693 1.228308 BFGS: 28 13:06:25 -78.306582 1.127207 BFGS: 29 13:06:25 -78.496890 1.099797 BFGS: 30 13:06:26 -78.695654 1.192971 BFGS: 31 13:06:26 -78.896295 1.269622 BFGS: 32 13:06:27 -79.095784 1.329368 BFGS: 33 13:06:27 -79.296496 1.385896 BFGS: 34 13:06:28 -79.497150 1.435047 BFGS: 35 13:06:28 -79.700429 1.482885 BFGS: 36 13:06:28 -79.905360 1.523401 BFGS: 37 13:06:29 -80.113520 1.559767 BFGS: 38 13:06:29 -80.324257 1.589908 BFGS: 39 13:06:29 -80.538898 1.633783 BFGS: 40 13:06:30 -80.755177 1.661984 BFGS: 41 13:06:30 -80.983424 1.670062 BFGS: 42 13:06:30 -81.211120 1.654410 BFGS: 43 13:06:31 -81.466383 1.601241 BFGS: 44 13:06:31 -81.631781 1.552819 BFGS: 45 13:06:31 -81.746996 1.512540 BFGS: 46 13:06:32 -81.893689 1.427262 BFGS: 47 13:06:32 -82.024902 1.340490 BFGS: 48 13:06:32 -82.233715 1.184367 BFGS: 49 13:06:33 -82.459629 0.996877 BFGS: 50 13:06:33 -82.621174 0.968192 BFGS: 51 13:06:33 -82.759513 0.901575 BFGS: 52 13:06:34 -82.856557 0.739484 BFGS: 53 13:06:34 -82.914813 0.568196 BFGS: 54 13:06:34 -82.970014 0.408865 BFGS: 55 13:06:35 -83.018158 0.301368 BFGS: 56 13:06:35 -83.044634 0.274998 BFGS: 57 13:06:36 -83.062991 0.270538 BFGS: 58 13:06:36 -83.075689 0.254693 BFGS: 59 13:06:36 -83.085462 0.217898 BFGS: 60 13:06:36 -83.093063 0.168211 BFGS: 61 13:06:37 -83.098176 0.174902 BFGS: 62 13:06:37 -83.103120 0.169663 BFGS: 63 13:06:37 -83.108466 0.147389 BFGS: 64 13:06:38 -83.113641 0.119732 BFGS: 65 13:06:38 -83.117268 0.080908 BFGS: 66 13:06:38 -83.120049 0.077003 BFGS: 67 13:06:38 -83.121975 0.060278 BFGS: 68 13:06:39 -83.124548 0.048137 BFGS: 69 13:06:39 -83.125386 0.049457 BFGS: 70 13:06:39 -83.125601 0.047661 BFGS: 71 13:06:39 -83.125671 0.046072 BFGS: 72 13:06:39 -83.125781 0.041982 BFGS: 73 13:06:39 -83.126021 0.030532 BFGS: 74 13:06:40 -83.126283 0.013452 BFGS: 75 13:06:40 -83.126440 0.005626 BFGS: 76 13:06:40 -83.126473 0.001524 BFGS: 77 13:06:41 -83.126475 0.000475 BFGS: 78 13:06:41 -83.126475 0.000395 BFGS: 79 13:06:41 -83.126475 0.000417 BFGS: 80 13:06:42 -83.126475 0.000430 BFGS: 81 13:06:42 -83.126476 0.000482 BFGS: 82 13:06:42 -83.126476 0.000431 BFGS: 83 13:06:43 -83.126476 0.000427 BFGS: 84 13:06:43 -83.126476 0.000426 BFGS: 85 13:06:43 -83.126476 0.000377 BFGS: 86 13:06:43 -83.126476 0.000251 BFGS: 87 13:06:44 -83.126476 0.000188 BFGS: 88 13:06:44 -83.126476 0.000091 BFGS: 89 13:06:44 -83.126476 0.000016 BFGS: 90 13:06:44 -83.126476 0.000001 BFGS: 91 13:06:45 -83.126476 0.000000 BFGS: 92 13:06:45 -83.126476 0.000000 Minimization converged after 92 steps. Maximum force component: 1.6896907389024132e-09 eV/Angstrom Maximum stress component: 9.752298720637875e-11 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', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 3.01668811e-01 2.50000000e-01] [5.00000000e-01 1.98331189e-01 7.50000000e-01] [7.01161693e-33 6.98331189e-01 7.50000000e-01] [5.00000000e-01 8.01668811e-01 2.50000000e-01] [2.71776863e-01 5.00000000e-01 2.43218919e-11] [2.28223137e-01 1.00000000e+00 5.00000000e-01] [7.28223137e-01 5.00000000e-01 5.00000000e-01] [7.71776863e-01 1.00000000e+00 1.00000000e+00] [7.28223137e-01 5.00000000e-01 1.00000000e+00] [7.71776863e-01 2.00405966e-11 5.00000000e-01] [2.71776863e-01 5.00000000e-01 5.00000000e-01] [2.28223137e-01 2.00405974e-11 2.43218919e-11] [0.00000000e+00 7.91745419e-01 2.50000000e-01] [5.00000000e-01 7.08254581e-01 7.50000000e-01] [1.29675007e-32 2.08254581e-01 7.50000000e-01] [5.00000000e-01 2.91745419e-01 2.50000000e-01] [3.00701945e-01 7.63741172e-01 2.50000000e-01] [1.99298055e-01 7.36258828e-01 7.50000000e-01] [6.99298055e-01 7.63741172e-01 2.50000000e-01] [8.00701945e-01 7.36258828e-01 7.50000000e-01] [6.99298055e-01 2.36258828e-01 7.50000000e-01] [8.00701945e-01 2.63741172e-01 2.50000000e-01] [3.00701945e-01 2.36258828e-01 7.50000000e-01] [1.99298055e-01 2.63741172e-01 2.50000000e-01]] cellpar = Cell([[11.96845414075887, -4.6648128318245587e-35, 0.0], [-7.145941694612461e-37, 6.78572048637113, 0.0], [0.0, 0.0, 6.764667365252882]]) forces = [[ 5.90090348e-31 -1.68869521e-09 8.33809628e-32] [-1.77833990e-46 1.68869521e-09 -4.16904814e-32] [-5.90090348e-31 1.68869521e-09 -8.33809628e-32] [ 1.77833990e-46 -1.68869521e-09 4.16904814e-32] [ 9.78393741e-10 -1.60539872e-09 -1.47972960e-09] [-9.78393741e-10 1.60539872e-09 -1.47972960e-09] [-9.78393741e-10 -1.60539872e-09 1.47972960e-09] [ 9.78393741e-10 1.60539872e-09 1.47972960e-09] [-9.78393741e-10 1.60539872e-09 1.47972960e-09] [ 9.78393741e-10 -1.60539872e-09 1.47972960e-09] [ 9.78393741e-10 1.60539872e-09 -1.47972960e-09] [-9.78393741e-10 -1.60539872e-09 -1.47972960e-09] [-3.68806467e-31 1.53763202e-09 -1.66761926e-31] [ 1.61925749e-46 -1.53763202e-09 -8.33809628e-32] [ 4.42567761e-31 -1.53763202e-09 2.08452407e-31] [-1.61925749e-46 1.53763202e-09 1.66761926e-31] [-1.54687080e-09 -1.68969074e-09 1.24541332e-09] [ 1.54687080e-09 1.68969074e-09 1.24541332e-09] [ 1.54687080e-09 -1.68969074e-09 -1.24541332e-09] [-1.54687080e-09 1.68969074e-09 -1.24541332e-09] [ 1.54687080e-09 1.68969074e-09 -1.24541332e-09] [-1.54687080e-09 -1.68969074e-09 -1.24541332e-09] [-1.54687080e-09 1.68969074e-09 1.24541332e-09] [ 1.54687080e-09 -1.68969074e-09 1.24541332e-09]] stress = [ 2.90856780e-11 6.35959578e-11 -9.75229872e-11 0.00000000e+00 0.00000000e+00 -6.07080697e-34] energy per atom = -3.4636031569749695 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3BC2_oP24_60_cd_c_d, while relaxed is A3BC2_oC24_63_ce_c_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.