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 17:06:25       -0.112271        0.0015
BFGS:    1 17:06:25       -0.112271        0.0015
BFGS:    2 17:06:25       -0.112286        0.0000
BFGS:    3 17:06:25       -0.112286        0.0000
BFGS:    4 17:06:25       -0.112286        0.0000
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 -7.10765663e-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 17:06:26       -0.094816        0.0669
BFGS:    1 17:06:26       -0.095007        0.0664
BFGS:    2 17:06:26       -0.103221        0.0440
BFGS:    3 17:06:26       -0.108439        0.0263
BFGS:    4 17:06:26       -0.111288        0.0123
BFGS:    5 17:06:26       -0.112237        0.0025
BFGS:    6 17:06:26       -0.112286        0.0003
BFGS:    7 17:06:26       -0.112286        0.0000
BFGS:    8 17:06:26       -0.112286        0.0000
BFGS:    9 17:06:26       -0.112286        0.0000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.821930215191771e-13 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 5.72510943e-36 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.205006838094022, 5.8450014019939014e-33, 2.164735151479806e-35], [7.860233454143465e-33, 4.205006838094022, 2.033318804078835e-19], [-7.213055679303901e-33, 2.0333188040789077e-19, 4.205006838094022]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.82193022e-13 -4.82193022e-13 -4.82193022e-13 -9.76937838e-29
  3.97103655e-37  6.94666551e-53]
energy per atom =  -0.028071611383789438
===============================================
==== 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 17:06:28       -0.100812        0.0269
BFGS:    1 17:06:28       -0.100843        0.0268
BFGS:    2 17:06:28       -0.104662        0.0239
BFGS:    3 17:06:28       -0.107956        0.0203
BFGS:    4 17:06:28       -0.110557        0.0141
BFGS:    5 17:06:28       -0.112064        0.0056
BFGS:    6 17:06:28       -0.112271        0.0016
BFGS:    7 17:06:28       -0.112286        0.0001
BFGS:    8 17:06:28       -0.112286        0.0000
BFGS:    9 17:06:28       -0.112286        0.0000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.7209681243970608e-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 1.46562802e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 7.32814010e-34]]
cellpar =  Cell([[4.205006821749465, -3.500824847717177e-33, 1.45927324567749e-33], [-7.997867152379776e-33, 4.205006821749465, 3.680232872554673e-17], [-2.8146080016098795e-33, 3.6802328725546737e-17, 4.205006821749465]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.72096812e-10 -1.72096812e-10 -1.72096812e-10 -1.06750119e-26
  1.58841463e-36  9.06829058e-53]
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