element(s): ['Cl', 'Cs', 'Li'] AFLOW prototype label: A5B3C2_mC20_8_a2b_ab_b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3282', '3.3332742', '0.81612128', '144.7989', '0.24097019', '0.75469531', '0.74167038', '0.75723369', '0.24404848', '0.11965273', '0.25522148', '0.74540005', '0.25771377', '0.67254144', '0.74478487', '0.12486553', '0.26560484', '0.24482632', '0.21561817', '0.28596774'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Li'] representative atom coordinates = [[0.75902981 0. 0.24530469] [0.75595152 0.11965273 0.74477852] [0.25459995 0.25771377 0.32745856] [0.25832962 0. 0.24276631] [0.25521513 0.12486553 0.73439516] [0.75517368 0.21561817 0.71403226]] spacegroup = 8 cell = [[7.3282, 0, 0], [0, 24.4269, 0], [-4.8870323059236, 0, 3.4475625782369]] ========================================= Step Time Energy fmax BFGS: 0 13:57:24 -62.750769 2.5349 BFGS: 1 13:57:25 -63.312089 1.7925 BFGS: 2 13:57:25 -63.895906 1.8911 BFGS: 3 13:57:25 -64.272549 1.8128 BFGS: 4 13:57:25 -64.545637 1.7244 BFGS: 5 13:57:26 -64.761752 1.6895 BFGS: 6 13:57:26 -64.949772 1.6510 BFGS: 7 13:57:26 -65.126301 1.6072 BFGS: 8 13:57:27 -65.298925 1.5571 BFGS: 9 13:57:27 -65.470378 1.5026 BFGS: 10 13:57:27 -65.640425 1.4444 BFGS: 11 13:57:28 -65.807384 1.3832 BFGS: 12 13:57:28 -65.968520 1.3163 BFGS: 13 13:57:28 -66.120831 1.2465 BFGS: 14 13:57:28 -66.261480 1.1706 BFGS: 15 13:57:29 -66.388221 1.0905 BFGS: 16 13:57:29 -66.499478 1.0070 BFGS: 17 13:57:29 -66.594585 0.9209 BFGS: 18 13:57:30 -66.673839 0.8336 BFGS: 19 13:57:30 -66.738480 0.7470 BFGS: 20 13:57:30 -66.790695 0.6637 BFGS: 21 13:57:30 -66.833693 0.7302 BFGS: 22 13:57:30 -66.871101 0.7857 BFGS: 23 13:57:31 -66.907148 0.8106 BFGS: 24 13:57:31 -66.944801 0.8054 BFGS: 25 13:57:31 -66.986028 0.7659 BFGS: 26 13:57:32 -67.030664 0.7056 BFGS: 27 13:57:32 -67.078767 0.6219 BFGS: 28 13:57:32 -67.128546 0.5214 BFGS: 29 13:57:33 -67.178794 0.4339 BFGS: 30 13:57:33 -67.227396 0.4114 BFGS: 31 13:57:33 -67.271964 0.3693 BFGS: 32 13:57:34 -67.308801 0.3092 BFGS: 33 13:57:34 -67.338115 0.2280 BFGS: 34 13:57:34 -67.360603 0.2396 BFGS: 35 13:57:35 -67.373256 0.2908 BFGS: 36 13:57:35 -67.388987 0.2973 BFGS: 37 13:57:36 -67.401962 0.2498 BFGS: 38 13:57:36 -67.411295 0.2070 BFGS: 39 13:57:36 -67.419070 0.1359 BFGS: 40 13:57:37 -67.425900 0.1632 BFGS: 41 13:57:37 -67.434485 0.1716 BFGS: 42 13:57:38 -67.442511 0.1582 BFGS: 43 13:57:38 -67.449440 0.1718 BFGS: 44 13:57:38 -67.455273 0.1718 BFGS: 45 13:57:39 -67.459142 0.1402 BFGS: 46 13:57:39 -67.462204 0.1040 BFGS: 47 13:57:39 -67.464887 0.1068 BFGS: 48 13:57:39 -67.468152 0.0972 BFGS: 49 13:57:40 -67.469963 0.0699 BFGS: 50 13:57:40 -67.470846 0.0372 BFGS: 51 13:57:40 -67.471173 0.0270 BFGS: 52 13:57:40 -67.471414 0.0257 BFGS: 53 13:57:40 -67.471813 0.0339 BFGS: 54 13:57:40 -67.472463 0.0395 BFGS: 55 13:57:40 -67.473426 0.0384 BFGS: 56 13:57:40 -67.474271 0.0262 BFGS: 57 13:57:40 -67.474618 0.0137 BFGS: 58 13:57:40 -67.474679 0.0089 BFGS: 59 13:57:41 -67.474698 0.0079 BFGS: 60 13:57:41 -67.474730 0.0091 BFGS: 61 13:57:41 -67.474774 0.0092 BFGS: 62 13:57:42 -67.474815 0.0079 BFGS: 63 13:57:42 -67.474839 0.0082 BFGS: 64 13:57:42 -67.474856 0.0074 BFGS: 65 13:57:43 -67.474877 0.0068 BFGS: 66 13:57:43 -67.474915 0.0077 BFGS: 67 13:57:43 -67.474969 0.0121 BFGS: 68 13:57:44 -67.475031 0.0135 BFGS: 69 13:57:44 -67.475032 0.0149 BFGS: 70 13:57:45 -67.475102 0.0096 BFGS: 71 13:57:45 -67.475123 0.0084 BFGS: 72 13:57:46 -67.475164 0.0084 BFGS: 73 13:57:46 -67.475186 0.0097 BFGS: 74 13:57:46 -67.475216 0.0093 BFGS: 75 13:57:46 -67.475235 0.0081 BFGS: 76 13:57:46 -67.475244 0.0050 BFGS: 77 13:57:46 -67.475249 0.0038 BFGS: 78 13:57:46 -67.475252 0.0042 BFGS: 79 13:57:47 -67.475256 0.0039 BFGS: 80 13:57:47 -67.475258 0.0026 BFGS: 81 13:57:48 -67.475259 0.0017 BFGS: 82 13:57:48 -67.475259 0.0008 BFGS: 83 13:57:48 -67.475260 0.0004 BFGS: 84 13:57:49 -67.475260 0.0004 BFGS: 85 13:57:49 -67.475260 0.0003 BFGS: 86 13:57:49 -67.475260 0.0003 BFGS: 87 13:57:50 -67.475260 0.0002 BFGS: 88 13:57:50 -67.475260 0.0002 BFGS: 89 13:57:51 -67.475260 0.0001 BFGS: 90 13:57:51 -67.475260 0.0000 BFGS: 91 13:57:52 -67.475260 0.0000 BFGS: 92 13:57:52 -67.475260 0.0000 BFGS: 93 13:57:53 -67.475260 0.0000 BFGS: 94 13:57:53 -67.475260 0.0000 BFGS: 95 13:57:53 -67.475260 0.0000 BFGS: 96 13:57:54 -67.475260 0.0000 BFGS: 97 13:57:54 -67.475260 0.0000 BFGS: 98 13:57:55 -67.475260 0.0000 BFGS: 99 13:57:55 -67.475260 0.0000 BFGS: 100 13:57:55 -67.475260 0.0000 BFGS: 101 13:57:56 -67.475260 0.0000 BFGS: 102 13:57:56 -67.475260 0.0000 Minimization converged after 102 steps. Maximum force component: 6.7910502284010285e-09 eV/Angstrom Maximum stress component: 8.209463572431204e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li'] basis = [[7.55923999e-01 0.00000000e+00 2.52940000e-01] [2.55923999e-01 5.00000000e-01 2.52940000e-01] [7.55923999e-01 1.14637134e-01 7.52940000e-01] [7.55923999e-01 8.85362866e-01 7.52940000e-01] [2.55923999e-01 6.14637134e-01 7.52940000e-01] [2.55923999e-01 3.85362866e-01 7.52940000e-01] [2.55923999e-01 2.67126406e-01 2.52940000e-01] [2.55923999e-01 7.32873594e-01 2.52940000e-01] [7.55923999e-01 7.67126406e-01 2.52940000e-01] [7.55923999e-01 2.32873594e-01 2.52940000e-01] [2.55923999e-01 1.71654096e-18 2.52940000e-01] [7.55923999e-01 5.00000000e-01 2.52940000e-01] [2.55923999e-01 1.22984321e-01 7.52940000e-01] [2.55923999e-01 8.77015679e-01 7.52940000e-01] [7.55923999e-01 6.22984321e-01 7.52940000e-01] [7.55923999e-01 3.77015679e-01 7.52940000e-01] [7.55923999e-01 2.17406037e-01 7.52940000e-01] [7.55923999e-01 7.82593963e-01 7.52940000e-01] [2.55923999e-01 7.17406037e-01 7.52940000e-01] [2.55923999e-01 2.82593963e-01 7.52940000e-01]] cellpar = Cell([[6.808230794609072, 3.432086000463128e-16, 0.3618822073053552], [1.0512510026370333e-15, 23.766867256366652, 5.7059317918568e-15], [-4.370260175412998, 6.135977108667991e-16, 3.0882033699342]]) forces = [[ 1.41402920e-09 1.29891565e-24 4.96342593e-09] [ 1.41402920e-09 1.29891565e-24 4.96342593e-09] [ 9.47778412e-10 1.34235260e-09 3.72878331e-09] [ 9.47778412e-10 -1.34235260e-09 3.72878331e-09] [ 9.47778412e-10 1.34235260e-09 3.72878331e-09] [ 9.47778412e-10 -1.34235260e-09 3.72878331e-09] [-8.20313944e-10 2.93557650e-09 -9.47678154e-10] [-8.20313944e-10 -2.93557650e-09 -9.47678154e-10] [-8.20313944e-10 2.93557650e-09 -9.47678154e-10] [-8.20313944e-10 -2.93557650e-09 -9.47678154e-10] [-2.49410049e-09 -1.79793259e-24 -6.79105023e-09] [-2.49410049e-09 -1.79793259e-24 -6.79105023e-09] [-4.08847684e-10 2.87000772e-09 -3.61387151e-09] [-4.08847684e-10 -2.87000772e-09 -3.61387151e-09] [-4.08847684e-10 2.87000772e-09 -3.61387151e-09] [-4.08847684e-10 -2.87000772e-09 -3.61387151e-09] [ 8.21418544e-10 -2.38171795e-09 1.74657868e-09] [ 8.21418544e-10 2.38171795e-09 1.74657868e-09] [ 8.21418544e-10 -2.38171795e-09 1.74657868e-09] [ 8.21418544e-10 2.38171795e-09 1.74657868e-09]] stress = [-5.39555348e-12 8.20946357e-11 2.11499617e-11 -1.15689798e-26 2.75392779e-12 2.05470604e-26] energy per atom = -3.373762984735739 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B3C2_mC20_8_a2b_ab_b, while relaxed is A5B3C2_oI20_71_aef_bf_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.