element(s):
['Cl', 'Cs', 'Li']
AFLOW prototype label:
A3BC2_oI12_71_af_b_e
Parameter names:
['a', 'b/a', 'c/a', 'x3', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.5809', '0.41664746', '0.36491825', '0.8088231', '0.77028491']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cl', 'Cl', 'Cs', 'Li']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.27028491 0.5        0.        ]
 [0.         0.5        0.5       ]
 [0.8088231  0.         0.        ]]
spacegroup =  71
cell =  [[12.5809, 0, 0], [0, 4.591, 0], [0, 0, 5.2418]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:50:01      -88.166220        9.4904
BFGS:    1 13:50:01      -89.451514        9.5138
BFGS:    2 13:50:01      -90.714480        9.5262
BFGS:    3 13:50:01      -91.953125        9.5270
BFGS:    4 13:50:01      -93.164869        9.5156
BFGS:    5 13:50:01      -94.348737        9.5045
BFGS:    6 13:50:01      -95.504452        9.4673
BFGS:    7 13:50:01      -96.629598        9.4170
BFGS:    8 13:50:01      -97.722032        9.3505
BFGS:    9 13:50:01      -98.781102        9.2688
BFGS:   10 13:50:01      -99.806369        9.1720
BFGS:   11 13:50:01     -100.797774        9.0580
BFGS:   12 13:50:01     -101.754908        8.9349
BFGS:   13 13:50:01     -102.676862        8.7861
BFGS:   14 13:50:01     -103.564833        8.6249
BFGS:   15 13:50:01     -104.419544        8.4462
BFGS:   16 13:50:01     -105.240428        8.2400
BFGS:   17 13:50:01     -106.026233        8.0127
BFGS:   18 13:50:01     -106.776755        7.7689
BFGS:   19 13:50:01     -107.491327        7.4974
BFGS:   20 13:50:01     -108.169806        7.2010
BFGS:   21 13:50:01     -108.811831        6.8879
BFGS:   22 13:50:01     -109.418482        6.5549
BFGS:   23 13:50:01     -109.986358        6.1825
BFGS:   24 13:50:01     -110.516211        5.7923
BFGS:   25 13:50:01     -111.005966        5.3562
BFGS:   26 13:50:01     -111.453166        4.8888
BFGS:   27 13:50:01     -111.856426        4.3934
BFGS:   28 13:50:01     -112.213827        3.8623
BFGS:   29 13:50:01     -112.523598        3.3121
BFGS:   30 13:50:01     -112.783767        2.7231
BFGS:   31 13:50:02     -112.993613        2.0923
BFGS:   32 13:50:02     -113.151224        1.4276
BFGS:   33 13:50:02     -113.256248        0.7403
BFGS:   34 13:50:02     -113.309992        0.8605
BFGS:   35 13:50:02     -113.324438        0.8444
BFGS:   36 13:50:02     -113.338406        0.7107
BFGS:   37 13:50:02     -113.355094        0.3973
BFGS:   38 13:50:02     -113.360543        0.1791
BFGS:   39 13:50:02     -113.361884        0.0881
BFGS:   40 13:50:02     -113.362395        0.0568
BFGS:   41 13:50:02     -113.362774        0.0350
BFGS:   42 13:50:02     -113.362854        0.0145
BFGS:   43 13:50:02     -113.362864        0.0100
BFGS:   44 13:50:02     -113.362873        0.0011
BFGS:   45 13:50:02     -113.362873        0.0006
BFGS:   46 13:50:02     -113.362873        0.0002
BFGS:   47 13:50:02     -113.362873        0.0001
BFGS:   48 13:50:02     -113.362873        0.0000
BFGS:   49 13:50:02     -113.362873        0.0000
BFGS:   50 13:50:02     -113.362873        0.0000
BFGS:   51 13:50:02     -113.362873        0.0000
BFGS:   52 13:50:02     -113.362873        0.0000
BFGS:   53 13:50:02     -113.362873        0.0000
Minimization converged after 53 steps.
Maximum force component: 4.537649800394686e-09 eV/Angstrom
Maximum stress component: 1.6646022070937715e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [2.50000000e-01 5.00000000e-01 0.00000000e+00]
 [7.50000000e-01 5.00000000e-01 0.00000000e+00]
 [7.50000000e-01 0.00000000e+00 5.00000000e-01]
 [2.50000000e-01 0.00000000e+00 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [8.00438547e-01 0.00000000e+00 0.00000000e+00]
 [1.99561453e-01 3.23260946e-37 9.52885775e-37]
 [3.00438547e-01 5.00000000e-01 5.00000000e-01]
 [6.99561453e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[11.102434754514201, 0.0, 0.0], [0.0, 4.480167868132516, 1.0630257802388757e-37], [0.0, 3.0950466365061987e-37, 4.480167868364735]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-4.53764980e-09  0.00000000e+00  0.00000000e+00]
 [ 4.53764980e-09  0.00000000e+00  0.00000000e+00]
 [-4.53764980e-09  0.00000000e+00  0.00000000e+00]
 [ 4.53764980e-09  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 4.90261682e-10  0.00000000e+00  0.00000000e+00]
 [-4.90261682e-10  0.00000000e+00  0.00000000e+00]
 [ 4.90261682e-10  0.00000000e+00  0.00000000e+00]
 [-4.90261682e-10  0.00000000e+00  0.00000000e+00]]
stress =  [-7.98436854e-11  8.18734831e-11  1.66460221e-10 -2.45635921e-33
  0.00000000e+00  0.00000000e+00]
energy per atom =  -9.446906098817736
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A3BC2_oI12_71_af_b_e, while relaxed is A3BC2_tI12_139_ad_b_e. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.