element(s):
['Ne']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
3
Parameter values for parameter set 0:
['4.1975']
Parameter values for parameter set 1:
['3.9972']
Parameter values for parameter set 2:
['4.4573']
model name:
Exp6_KongChakrabarty_1973_ArNe__MO_946046425752_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ne']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[4.1975, 0, 0], [0, 4.1975, 0], [0, 0, 4.1975]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:28:29       -0.112271         0.001491
BFGS:    1 16:28:29       -0.112271         0.001487
BFGS:    2 16:28:29       -0.112286         0.000028
BFGS:    3 16:28:29       -0.112286         0.000001
BFGS:    4 16:28:29       -0.112286         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.092422379200544e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ne', 'Ne', 'Ne', 'Ne']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.54245932e-51 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.43127736e-36 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 7.15638679e-37]]
cellpar =  Cell([[4.205006837099524, -1.3792265476944614e-32, -4.833659785997426e-34], [-6.218213364569942e-35, 4.205006837099524, -3.1351684854703745e-20], [9.654419247734205e-34, -3.135168485470449e-20, 4.205006837099524]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.09242238e-11 -1.09242238e-11 -1.09242238e-11 -5.40375875e-29
 -9.92759138e-38 -7.10765664e-55]
energy per atom =  -0.028071611383789666
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ne']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[3.9972, 0, 0], [0, 3.9972, 0], [0, 0, 3.9972]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:28:31       -0.094816         0.066877
BFGS:    1 16:28:31       -0.095007         0.066397
BFGS:    2 16:28:32       -0.103221         0.043983
BFGS:    3 16:28:32       -0.108439         0.026286
BFGS:    4 16:28:32       -0.111288         0.012268
BFGS:    5 16:28:32       -0.112237         0.002541
BFGS:    6 16:28:32       -0.112286         0.000337
BFGS:    7 16:28:32       -0.112286         0.000011
BFGS:    8 16:28:32       -0.112286         0.000000
BFGS:    9 16:28:32       -0.112286         0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.82212368212692e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ne', 'Ne', 'Ne', 'Ne']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[4.20500683809402, -1.1494165455482825e-33, 1.706778983190715e-32], [-3.4542195231820866e-32, 4.20500683809402, -5.471399408250495e-18], [-2.1911848233547304e-34, -5.471399408250477e-18, 4.20500683809402]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.82212368e-13 -4.82212368e-13 -4.82212368e-13  6.72383366e-29
 -2.26916374e-37  4.54196555e-53]
energy per atom =  -0.028071611383789462
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ne']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[4.4573, 0, 0], [0, 4.4573, 0], [0, 0, 4.4573]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:28:34       -0.100812         0.026854
BFGS:    1 16:28:34       -0.100843         0.026836
BFGS:    2 16:28:35       -0.104662         0.023875
BFGS:    3 16:28:35       -0.107956         0.020256
BFGS:    4 16:28:35       -0.110557         0.014082
BFGS:    5 16:28:35       -0.112064         0.005564
BFGS:    6 16:28:35       -0.112271         0.001560
BFGS:    7 16:28:35       -0.112286         0.000118
BFGS:    8 16:28:35       -0.112286         0.000002
BFGS:    9 16:28:35       -0.112286         0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.7209679659814988e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ne', 'Ne', 'Ne', 'Ne']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.46562802e-33]]
cellpar =  Cell([[4.205006821749467, 7.902902423680807e-33, 1.4712874793009836e-32], [-9.617522336429361e-34, 4.205006821749467, 3.456309028327739e-17], [-3.403615411248373e-32, 3.4563090283277436e-17, 4.205006821749467]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.72096797e-10 -1.72096797e-10 -1.72096797e-10 -4.65123175e-27
 -1.70187282e-37 -2.03848902e-54]
energy per atom =  -0.02807161138378951
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0