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_001 ==== 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 16:01:00 -62.750769 2.534949 BFGS: 1 16:01:00 -63.312089 1.792526 BFGS: 2 16:01:00 -63.895906 1.891129 BFGS: 3 16:01:00 -64.272549 1.812763 BFGS: 4 16:01:00 -64.545637 1.724394 BFGS: 5 16:01:01 -64.761752 1.689548 BFGS: 6 16:01:01 -64.949772 1.650974 BFGS: 7 16:01:01 -65.126301 1.607245 BFGS: 8 16:01:01 -65.298925 1.557070 BFGS: 9 16:01:01 -65.470378 1.502622 BFGS: 10 16:01:01 -65.640425 1.444358 BFGS: 11 16:01:01 -65.807384 1.383182 BFGS: 12 16:01:01 -65.968520 1.316338 BFGS: 13 16:01:01 -66.120831 1.246516 BFGS: 14 16:01:01 -66.261480 1.170590 BFGS: 15 16:01:01 -66.388221 1.090537 BFGS: 16 16:01:01 -66.499478 1.006981 BFGS: 17 16:01:02 -66.594585 0.920872 BFGS: 18 16:01:02 -66.673839 0.833568 BFGS: 19 16:01:02 -66.738480 0.746970 BFGS: 20 16:01:02 -66.790695 0.663659 BFGS: 21 16:01:03 -66.833693 0.730238 BFGS: 22 16:01:03 -66.871101 0.785656 BFGS: 23 16:01:03 -66.907148 0.810586 BFGS: 24 16:01:04 -66.944801 0.805374 BFGS: 25 16:01:04 -66.986028 0.765869 BFGS: 26 16:01:05 -67.030664 0.705586 BFGS: 27 16:01:05 -67.078767 0.621865 BFGS: 28 16:01:06 -67.128546 0.521412 BFGS: 29 16:01:06 -67.178794 0.433876 BFGS: 30 16:01:06 -67.227396 0.411370 BFGS: 31 16:01:07 -67.271964 0.369296 BFGS: 32 16:01:07 -67.308801 0.309150 BFGS: 33 16:01:07 -67.338115 0.228004 BFGS: 34 16:01:08 -67.360603 0.239627 BFGS: 35 16:01:08 -67.373256 0.290782 BFGS: 36 16:01:08 -67.388987 0.297328 BFGS: 37 16:01:08 -67.401962 0.249782 BFGS: 38 16:01:08 -67.411295 0.207037 BFGS: 39 16:01:08 -67.419070 0.135881 BFGS: 40 16:01:08 -67.425900 0.163225 BFGS: 41 16:01:09 -67.434485 0.171642 BFGS: 42 16:01:09 -67.442511 0.158179 BFGS: 43 16:01:09 -67.449440 0.171841 BFGS: 44 16:01:09 -67.455273 0.171786 BFGS: 45 16:01:09 -67.459142 0.140158 BFGS: 46 16:01:09 -67.462204 0.104013 BFGS: 47 16:01:09 -67.464887 0.106819 BFGS: 48 16:01:10 -67.468152 0.097184 BFGS: 49 16:01:10 -67.469963 0.069896 BFGS: 50 16:01:10 -67.470846 0.037197 BFGS: 51 16:01:11 -67.471173 0.026994 BFGS: 52 16:01:11 -67.471414 0.025661 BFGS: 53 16:01:12 -67.471813 0.033911 BFGS: 54 16:01:12 -67.472463 0.039482 BFGS: 55 16:01:12 -67.473426 0.038389 BFGS: 56 16:01:13 -67.474271 0.026214 BFGS: 57 16:01:13 -67.474618 0.013651 BFGS: 58 16:01:13 -67.474679 0.008871 BFGS: 59 16:01:14 -67.474698 0.007924 BFGS: 60 16:01:14 -67.474730 0.009093 BFGS: 61 16:01:14 -67.474774 0.009175 BFGS: 62 16:01:15 -67.474815 0.007941 BFGS: 63 16:01:15 -67.474839 0.008218 BFGS: 64 16:01:15 -67.474856 0.007374 BFGS: 65 16:01:15 -67.474877 0.006762 BFGS: 66 16:01:15 -67.474915 0.007688 BFGS: 67 16:01:16 -67.474969 0.012066 BFGS: 68 16:01:16 -67.475031 0.013481 BFGS: 69 16:01:16 -67.475032 0.014868 BFGS: 70 16:01:17 -67.475102 0.009577 BFGS: 71 16:01:17 -67.475123 0.008444 BFGS: 72 16:01:18 -67.475164 0.008443 BFGS: 73 16:01:18 -67.475186 0.009714 BFGS: 74 16:01:18 -67.475216 0.009253 BFGS: 75 16:01:18 -67.475235 0.008077 BFGS: 76 16:01:18 -67.475244 0.005040 BFGS: 77 16:01:19 -67.475249 0.003780 BFGS: 78 16:01:19 -67.475252 0.004225 BFGS: 79 16:01:19 -67.475256 0.003851 BFGS: 80 16:01:20 -67.475258 0.002551 BFGS: 81 16:01:20 -67.475259 0.001704 BFGS: 82 16:01:20 -67.475259 0.000828 BFGS: 83 16:01:21 -67.475260 0.000387 BFGS: 84 16:01:21 -67.475260 0.000375 BFGS: 85 16:01:22 -67.475260 0.000349 BFGS: 86 16:01:22 -67.475260 0.000279 BFGS: 87 16:01:22 -67.475260 0.000247 BFGS: 88 16:01:23 -67.475260 0.000200 BFGS: 89 16:01:23 -67.475260 0.000095 BFGS: 90 16:01:24 -67.475260 0.000030 BFGS: 91 16:01:24 -67.475260 0.000009 BFGS: 92 16:01:24 -67.475260 0.000004 BFGS: 93 16:01:25 -67.475260 0.000002 BFGS: 94 16:01:25 -67.475260 0.000001 BFGS: 95 16:01:25 -67.475260 0.000000 BFGS: 96 16:01:26 -67.475260 0.000000 BFGS: 97 16:01:26 -67.475260 0.000000 BFGS: 98 16:01:26 -67.475260 0.000000 BFGS: 99 16:01:27 -67.475260 0.000000 BFGS: 100 16:01:27 -67.475260 0.000000 BFGS: 101 16:01:27 -67.475260 0.000000 BFGS: 102 16:01:28 -67.475260 0.000000 Minimization converged after 102 steps. Maximum force component: 6.791064541022959e-09 eV/Angstrom Maximum stress component: 8.2096007473578e-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 5.60108643e-32 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([[6.808230794609052, 3.4122928536548513e-16, 0.36188220730565923], [1.045555040265118e-15, 23.766867256366663, 5.69925606453457e-15], [-4.370260175413135, 6.14121660156258e-16, 3.0882033699340066]]) forces = [[ 1.41400966e-09 1.29740858e-24 4.96344120e-09] [ 1.41400966e-09 1.29740858e-24 4.96344120e-09] [ 9.47788557e-10 1.34241478e-09 3.72877536e-09] [ 9.47788557e-10 -1.34241478e-09 3.72877536e-09] [ 9.47788557e-10 1.34241478e-09 3.72877536e-09] [ 9.47788557e-10 -1.34241478e-09 3.72877536e-09] [-8.20330385e-10 2.93561838e-09 -9.47698764e-10] [-8.20330385e-10 -2.93561838e-09 -9.47698764e-10] [-8.20330385e-10 2.93561838e-09 -9.47698764e-10] [-8.20330385e-10 -2.93561838e-09 -9.47698764e-10] [-2.49409314e-09 -1.79571371e-24 -6.79106454e-09] [-2.49409314e-09 -1.79571371e-24 -6.79106454e-09] [-4.08846142e-10 2.87004715e-09 -3.61385939e-09] [-4.08846142e-10 -2.87004715e-09 -3.61385939e-09] [-4.08846142e-10 2.87004715e-09 -3.61385939e-09] [-4.08846142e-10 -2.87004715e-09 -3.61385939e-09] [ 8.21429338e-10 -2.38176966e-09 1.74659432e-09] [ 8.21429338e-10 2.38176966e-09 1.74659432e-09] [ 8.21429338e-10 -2.38176966e-09 1.74659432e-09] [ 8.21429338e-10 2.38176966e-09 1.74659432e-09]] stress = [-5.39624302e-12 8.20960075e-11 2.11509915e-11 -1.17132433e-26 2.75360844e-12 2.03520951e-26] energy per atom = -3.37376298473574 =============================================== 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.