element(s): ['Cl', 'Cs', 'Li'] AFLOW prototype label: A4B3C_oC16_38_abc_ac_b Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1731', '0.42691018', '1.287061', '0.82905646', '0.091980221', '0.93111533', '0.54005215', '0.71964527', '0.60580147', '0.26992351', '0.32155645'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Li'] representative atom coordinates = [[0. 0. 0.82905646] [0.5 0. 0.93111533] [0.71964527 0. 0.60580147] [0. 0. 0.09198022] [0.26992351 0. 0.32155645] [0.5 0. 0.54005215]] spacegroup = 38 cell = [[10.1731, 0, 0], [0, 4.343, 0], [0, 0, 13.0934]] ========================================= Step Time Energy fmax BFGS: 0 13:55:04 -96.997991 8.8560 BFGS: 1 13:55:04 -98.877914 5.6762 BFGS: 2 13:55:04 -100.609506 3.6738 BFGS: 3 13:55:04 -101.913211 3.7261 BFGS: 4 13:55:04 -102.969374 3.6574 BFGS: 5 13:55:04 -103.902161 3.5034 BFGS: 6 13:55:04 -104.763578 3.2929 BFGS: 7 13:55:04 -105.577371 3.0240 BFGS: 8 13:55:04 -106.357668 2.8455 BFGS: 9 13:55:04 -107.112482 2.7756 BFGS: 10 13:55:04 -107.805120 2.7106 BFGS: 11 13:55:04 -108.438044 2.6499 BFGS: 12 13:55:04 -109.017740 2.5877 BFGS: 13 13:55:04 -109.550299 2.5212 BFGS: 14 13:55:05 -110.040918 2.4448 BFGS: 15 13:55:05 -110.493493 2.3581 BFGS: 16 13:55:05 -110.911400 2.2604 BFGS: 17 13:55:05 -111.297441 2.1498 BFGS: 18 13:55:05 -111.654390 2.0347 BFGS: 19 13:55:05 -111.983665 1.9026 BFGS: 20 13:55:05 -112.287355 1.7617 BFGS: 21 13:55:05 -112.566968 1.6061 BFGS: 22 13:55:05 -112.824135 1.4404 BFGS: 23 13:55:05 -113.060115 1.4252 BFGS: 24 13:55:05 -113.276359 1.4754 BFGS: 25 13:55:05 -113.474096 1.5041 BFGS: 26 13:55:05 -113.654525 1.5114 BFGS: 27 13:55:05 -113.818643 1.4957 BFGS: 28 13:55:06 -113.967561 1.4551 BFGS: 29 13:55:06 -114.102313 1.3877 BFGS: 30 13:55:06 -114.223690 1.2913 BFGS: 31 13:55:06 -114.332922 1.1601 BFGS: 32 13:55:06 -114.418446 1.0113 BFGS: 33 13:55:06 -114.487463 0.8491 BFGS: 34 13:55:06 -114.545329 0.7191 BFGS: 35 13:55:06 -114.596117 0.7735 BFGS: 36 13:55:06 -114.642176 0.7915 BFGS: 37 13:55:06 -114.684550 0.7670 BFGS: 38 13:55:06 -114.724197 0.6975 BFGS: 39 13:55:06 -114.761423 0.5694 BFGS: 40 13:55:06 -114.794037 0.5265 BFGS: 41 13:55:07 -114.817178 0.5952 BFGS: 42 13:55:07 -114.833967 0.4940 BFGS: 43 13:55:07 -114.847355 0.2592 BFGS: 44 13:55:07 -114.852403 0.1463 BFGS: 45 13:55:07 -114.855107 0.1276 BFGS: 46 13:55:07 -114.856989 0.1512 BFGS: 47 13:55:07 -114.859369 0.1750 BFGS: 48 13:55:07 -114.861492 0.1357 BFGS: 49 13:55:07 -114.862739 0.0714 BFGS: 50 13:55:07 -114.863177 0.0501 BFGS: 51 13:55:07 -114.863355 0.0383 BFGS: 52 13:55:07 -114.863497 0.0361 BFGS: 53 13:55:07 -114.863687 0.0385 BFGS: 54 13:55:08 -114.863951 0.0644 BFGS: 55 13:55:08 -114.864251 0.0699 BFGS: 56 13:55:08 -114.864512 0.0492 BFGS: 57 13:55:08 -114.864701 0.0347 BFGS: 58 13:55:08 -114.864831 0.0329 BFGS: 59 13:55:08 -114.864912 0.0194 BFGS: 60 13:55:08 -114.864944 0.0097 BFGS: 61 13:55:08 -114.864952 0.0048 BFGS: 62 13:55:08 -114.864954 0.0024 BFGS: 63 13:55:08 -114.864955 0.0008 BFGS: 64 13:55:08 -114.864955 0.0002 BFGS: 65 13:55:08 -114.864955 0.0000 BFGS: 66 13:55:08 -114.864955 0.0000 BFGS: 67 13:55:08 -114.864955 0.0000 BFGS: 68 13:55:08 -114.864955 0.0000 BFGS: 69 13:55:09 -114.864955 0.0000 BFGS: 70 13:55:09 -114.864955 0.0000 Minimization converged after 70 steps. Maximum force component: 5.3323230840640146e-09 eV/Angstrom Maximum stress component: 5.869648383446367e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Li', 'Li'] basis = [[0.00000000e+00 0.00000000e+00 7.41087753e-01] [0.00000000e+00 5.00000000e-01 2.41087753e-01] [5.00000000e-01 0.00000000e+00 5.44749398e-02] [5.00000000e-01 5.00000000e-01 5.54474940e-01] [7.39321893e-01 4.31388060e-36 5.96713181e-01] [2.60678107e-01 0.00000000e+00 5.96713181e-01] [7.39321893e-01 5.00000000e-01 9.67131811e-02] [2.60678107e-01 5.00000000e-01 9.67131811e-02] [0.00000000e+00 0.00000000e+00 2.80190052e-02] [0.00000000e+00 5.00000000e-01 5.28019005e-01] [2.83148554e-01 5.58359817e-38 3.11107737e-01] [7.16851446e-01 2.04581863e-36 3.11107737e-01] [2.83148554e-01 5.00000000e-01 8.11107737e-01] [7.16851446e-01 5.00000000e-01 8.11107737e-01] [5.00000000e-01 0.00000000e+00 6.07696466e-01] [5.00000000e-01 5.00000000e-01 1.07696466e-01]] cellpar = Cell([9.481257313866214, 4.419559797584736, 11.888851999106171]) forces = [[ 0.00000000e+00 0.00000000e+00 -5.33232308e-09] [ 0.00000000e+00 0.00000000e+00 -5.33232308e-09] [ 0.00000000e+00 0.00000000e+00 -8.69573964e-11] [ 0.00000000e+00 0.00000000e+00 -8.69573964e-11] [ 1.17841375e-10 0.00000000e+00 -2.78937529e-09] [-1.17841375e-10 0.00000000e+00 -2.78937529e-09] [ 1.17841375e-10 0.00000000e+00 -2.78937529e-09] [-1.17841375e-10 0.00000000e+00 -2.78937529e-09] [ 0.00000000e+00 0.00000000e+00 6.11370852e-10] [ 0.00000000e+00 0.00000000e+00 6.11370852e-10] [ 8.51748369e-11 0.00000000e+00 4.95237739e-09] [-8.51748369e-11 0.00000000e+00 4.95237739e-09] [ 8.51748369e-11 0.00000000e+00 4.95237739e-09] [-8.51748369e-11 0.00000000e+00 4.95237739e-09] [ 0.00000000e+00 0.00000000e+00 4.81904309e-10] [ 0.00000000e+00 0.00000000e+00 4.81904309e-10]] stress = [-5.86964838e-11 2.65237959e-11 3.59415165e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.1790596875474 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0