element(s):
['Cl', 'Na', 'O']
AFLOW prototype label:
AB3C_cP5_221_a_c_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5122']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cl', 'Na', 'O']
representative atom coordinates =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.5 0.5]]
spacegroup =  221
cell =  [[4.5122, 0, 0], [0, 4.5122, 0], [0, 0, 4.5122]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 10:46:41      -39.985523        2.8880
BFGS:    1 10:46:41      -40.268942        1.6410
BFGS:    2 10:46:41      -40.378727        0.2452
BFGS:    3 10:46:41      -40.380876        0.0236
BFGS:    4 10:46:41      -40.380896        0.0003
BFGS:    5 10:46:41      -40.380896        0.0000
BFGS:    6 10:46:41      -40.380896        0.0000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.2082742806689605e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cl', 'Na', 'Na', 'Na', 'O']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.54272462e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[4.4351905555024995, -6.554722024565122e-33, 9.538767520100035e-34], [-6.035253753122149e-33, 4.4351905555024995, 1.450457219497333e-19], [7.669688086468743e-34, 1.4504572194973384e-19, 4.4351905555024995]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [3.20827428e-13 3.20827428e-13 3.20827428e-13 3.85588346e-29
 8.35477250e-34 8.20983812e-50]
energy per atom =  -8.076179253901758
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0