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 09:15:46      -88.166220         9.490372
BFGS:    1 09:15:46      -89.451514         9.513761
BFGS:    2 09:15:46      -90.714480         9.526246
BFGS:    3 09:15:46      -91.953125         9.527046
BFGS:    4 09:15:46      -93.164869         9.515590
BFGS:    5 09:15:46      -94.348737         9.504497
BFGS:    6 09:15:46      -95.504452         9.467323
BFGS:    7 09:15:46      -96.629598         9.417029
BFGS:    8 09:15:46      -97.722032         9.350533
BFGS:    9 09:15:47      -98.781102         9.268795
BFGS:   10 09:15:47      -99.806369         9.172008
BFGS:   11 09:15:47     -100.797774         9.057979
BFGS:   12 09:15:47     -101.754908         8.934908
BFGS:   13 09:15:47     -102.676862         8.786126
BFGS:   14 09:15:47     -103.564833         8.624858
BFGS:   15 09:15:47     -104.419544         8.446245
BFGS:   16 09:15:47     -105.240428         8.239986
BFGS:   17 09:15:47     -106.026233         8.012653
BFGS:   18 09:15:47     -106.776755         7.768877
BFGS:   19 09:15:47     -107.491327         7.497433
BFGS:   20 09:15:47     -108.169806         7.200959
BFGS:   21 09:15:47     -108.811831         6.887915
BFGS:   22 09:15:47     -109.418482         6.554852
BFGS:   23 09:15:47     -109.986358         6.182500
BFGS:   24 09:15:47     -110.516211         5.792259
BFGS:   25 09:15:48     -111.005966         5.356241
BFGS:   26 09:15:48     -111.453166         4.888754
BFGS:   27 09:15:48     -111.856426         4.393446
BFGS:   28 09:15:48     -112.213827         3.862325
BFGS:   29 09:15:48     -112.523598         3.312127
BFGS:   30 09:15:48     -112.783767         2.723147
BFGS:   31 09:15:49     -112.993613         2.092258
BFGS:   32 09:15:49     -113.151224         1.427599
BFGS:   33 09:15:49     -113.256248         0.740256
BFGS:   34 09:15:49     -113.309992         0.860475
BFGS:   35 09:15:49     -113.324438         0.844366
BFGS:   36 09:15:49     -113.338406         0.710676
BFGS:   37 09:15:49     -113.355094         0.397347
BFGS:   38 09:15:49     -113.360543         0.179123
BFGS:   39 09:15:49     -113.361884         0.088095
BFGS:   40 09:15:49     -113.362395         0.056828
BFGS:   41 09:15:49     -113.362774         0.034960
BFGS:   42 09:15:49     -113.362854         0.014535
BFGS:   43 09:15:50     -113.362864         0.010016
BFGS:   44 09:15:50     -113.362873         0.001104
BFGS:   45 09:15:50     -113.362873         0.000572
BFGS:   46 09:15:50     -113.362873         0.000227
BFGS:   47 09:15:50     -113.362873         0.000134
BFGS:   48 09:15:50     -113.362873         0.000038
BFGS:   49 09:15:50     -113.362873         0.000011
BFGS:   50 09:15:50     -113.362873         0.000001
BFGS:   51 09:15:50     -113.362873         0.000000
BFGS:   52 09:15:50     -113.362873         0.000000
BFGS:   53 09:15:50     -113.362873         0.000000
Minimization converged after 53 steps.
Maximum force component: 4.537652280520708e-09 eV/Angstrom
Maximum stress component: 1.6646040345718574e-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 2.58596560e-37]
 [7.50000000e-01 5.00000000e-01 3.03779983e-37]
 [7.50000000e-01 0.00000000e+00 5.00000000e-01]
 [2.50000000e-01 2.93736283e-37 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [8.00438547e-01 2.82118106e-37 8.63999824e-37]
 [1.99561453e-01 0.00000000e+00 0.00000000e+00]
 [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, 7.4772976315915594e-37], [0.0, -1.4367154474300088e-36, 4.480167868364735]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-4.53765228e-09  0.00000000e+00  0.00000000e+00]
 [ 4.53765228e-09  0.00000000e+00  0.00000000e+00]
 [-4.53765228e-09  0.00000000e+00  0.00000000e+00]
 [ 4.53765228e-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]
 [ 4.90300161e-10  0.00000000e+00  0.00000000e+00]
 [-4.90300161e-10  0.00000000e+00  0.00000000e+00]
 [ 4.90300161e-10  0.00000000e+00  0.00000000e+00]
 [-4.90300161e-10  0.00000000e+00  0.00000000e+00]]
stress =  [-7.98433307e-11  8.18735201e-11  1.66460403e-10 -2.71125252e-47
  0.00000000e+00  0.00000000e+00]
energy per atom =  -9.446906098817733
===============================================
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.