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 16:42:35 -96.997991 8.856011 BFGS: 1 16:42:35 -98.877914 5.676241 BFGS: 2 16:42:35 -100.609506 3.673755 BFGS: 3 16:42:35 -101.913211 3.726082 BFGS: 4 16:42:35 -102.969374 3.657374 BFGS: 5 16:42:35 -103.902161 3.503408 BFGS: 6 16:42:36 -104.763578 3.292946 BFGS: 7 16:42:36 -105.577371 3.024010 BFGS: 8 16:42:36 -106.357668 2.845532 BFGS: 9 16:42:36 -107.112482 2.775623 BFGS: 10 16:42:37 -107.805120 2.710585 BFGS: 11 16:42:37 -108.438044 2.649887 BFGS: 12 16:42:37 -109.017740 2.587741 BFGS: 13 16:42:37 -109.550299 2.521156 BFGS: 14 16:42:38 -110.040918 2.444843 BFGS: 15 16:42:38 -110.493493 2.358092 BFGS: 16 16:42:38 -110.911400 2.260358 BFGS: 17 16:42:38 -111.297441 2.149799 BFGS: 18 16:42:39 -111.654390 2.034685 BFGS: 19 16:42:39 -111.983665 1.902636 BFGS: 20 16:42:40 -112.287355 1.761709 BFGS: 21 16:42:40 -112.566968 1.606123 BFGS: 22 16:42:40 -112.824135 1.440445 BFGS: 23 16:42:41 -113.060115 1.425150 BFGS: 24 16:42:41 -113.276359 1.475376 BFGS: 25 16:42:41 -113.474096 1.504143 BFGS: 26 16:42:42 -113.654525 1.511430 BFGS: 27 16:42:42 -113.818643 1.495683 BFGS: 28 16:42:42 -113.967561 1.455131 BFGS: 29 16:42:43 -114.102313 1.387720 BFGS: 30 16:42:43 -114.223690 1.291331 BFGS: 31 16:42:43 -114.332922 1.160127 BFGS: 32 16:42:43 -114.418446 1.011300 BFGS: 33 16:42:44 -114.487463 0.849141 BFGS: 34 16:42:44 -114.545329 0.719079 BFGS: 35 16:42:44 -114.596117 0.773498 BFGS: 36 16:42:44 -114.642176 0.791528 BFGS: 37 16:42:44 -114.684550 0.767008 BFGS: 38 16:42:45 -114.724197 0.697533 BFGS: 39 16:42:45 -114.761423 0.569350 BFGS: 40 16:42:45 -114.794037 0.526518 BFGS: 41 16:42:46 -114.817178 0.595172 BFGS: 42 16:42:46 -114.833967 0.493981 BFGS: 43 16:42:46 -114.847355 0.259198 BFGS: 44 16:42:47 -114.852403 0.146348 BFGS: 45 16:42:47 -114.855107 0.127572 BFGS: 46 16:42:47 -114.856989 0.151189 BFGS: 47 16:42:47 -114.859369 0.175011 BFGS: 48 16:42:48 -114.861492 0.135726 BFGS: 49 16:42:48 -114.862739 0.071396 BFGS: 50 16:42:48 -114.863177 0.050119 BFGS: 51 16:42:49 -114.863355 0.038279 BFGS: 52 16:42:49 -114.863497 0.036071 BFGS: 53 16:42:50 -114.863687 0.038458 BFGS: 54 16:42:50 -114.863951 0.064408 BFGS: 55 16:42:51 -114.864251 0.069878 BFGS: 56 16:42:51 -114.864512 0.049187 BFGS: 57 16:42:51 -114.864701 0.034734 BFGS: 58 16:42:51 -114.864831 0.032923 BFGS: 59 16:42:51 -114.864912 0.019417 BFGS: 60 16:42:52 -114.864944 0.009723 BFGS: 61 16:42:52 -114.864952 0.004795 BFGS: 62 16:42:52 -114.864954 0.002398 BFGS: 63 16:42:52 -114.864955 0.000842 BFGS: 64 16:42:53 -114.864955 0.000229 BFGS: 65 16:42:53 -114.864955 0.000020 BFGS: 66 16:42:53 -114.864955 0.000004 BFGS: 67 16:42:54 -114.864955 0.000001 BFGS: 68 16:42:54 -114.864955 0.000000 BFGS: 69 16:42:54 -114.864955 0.000000 BFGS: 70 16:42:55 -114.864955 0.000000 Minimization converged after 70 steps. Maximum force component: 5.332336368864385e-09 eV/Angstrom Maximum stress component: 5.869600246436152e-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 0.00000000e+00 5.96713181e-01] [2.60678107e-01 3.44415235e-36 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 0.00000000e+00 3.11107737e-01] [7.16851446e-01 1.54469600e-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, 4.419559797584735, 11.888851999106173]) forces = [[ 0.00000000e+00 0.00000000e+00 -5.33233637e-09] [ 0.00000000e+00 0.00000000e+00 -5.33233637e-09] [ 0.00000000e+00 0.00000000e+00 -8.69512439e-11] [ 0.00000000e+00 0.00000000e+00 -8.69512439e-11] [ 1.17845513e-10 0.00000000e+00 -2.78937607e-09] [-1.17845513e-10 0.00000000e+00 -2.78937607e-09] [ 1.17845513e-10 0.00000000e+00 -2.78937607e-09] [-1.17845513e-10 0.00000000e+00 -2.78937607e-09] [ 0.00000000e+00 0.00000000e+00 6.11415855e-10] [ 0.00000000e+00 0.00000000e+00 6.11415855e-10] [ 8.52287448e-11 0.00000000e+00 4.95236144e-09] [-8.52287448e-11 0.00000000e+00 4.95236144e-09] [ 8.52287448e-11 0.00000000e+00 4.95236144e-09] [-8.52287448e-11 0.00000000e+00 4.95236144e-09] [ 0.00000000e+00 0.00000000e+00 4.81902579e-10] [ 0.00000000e+00 0.00000000e+00 4.81902579e-10]] stress = [-5.86960025e-11 2.65234330e-11 3.59399119e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.179059687547403 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0