element(s):
['Mn', 'Ni']
AFLOW prototype label:
AB3_cP4_221_a_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.6143']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mn', 'Ni']
representative atom coordinates =  [[0.  0.  0. ]
 [0.  0.5 0.5]]
spacegroup =  221
cell =  [[3.6143, 0, 0], [0, 3.6143, 0], [0, 0, 3.6143]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:00:56      -50.195056        7.1717
BFGS:    1 09:00:56      -51.099175        4.7339
BFGS:    2 09:00:56      -51.572925        1.4277
BFGS:    3 09:00:56      -51.610251        0.3091
BFGS:    4 09:00:56      -51.611939        0.0151
BFGS:    5 09:00:57      -51.611943        0.0001
BFGS:    6 09:00:57      -51.611943        0.0000
BFGS:    7 09:00:57      -51.611943        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.6283594832622176e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mn', 'Ni', 'Ni', 'Ni']
basis =  [[0.0000000e+00 0.0000000e+00 0.0000000e+00]
 [0.0000000e+00 5.0000000e-01 5.0000000e-01]
 [5.0000000e-01 0.0000000e+00 5.0000000e-01]
 [5.0000000e-01 5.0000000e-01 2.1962042e-34]]
cellpar =  Cell([[3.5077429326667082, 2.811668472540165e-32, 1.5737746534142118e-32], [9.85661697871741e-33, 3.5077429326667082, 7.062038334118007e-18], [1.6098583741408295e-32, 7.062038334117998e-18, 3.5077429326667082]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.62835948e-14  3.62835948e-14  3.62835948e-14 -7.90890331e-30
 -2.00352580e-33  2.03390626e-49]
energy per atom =  -12.902985765896604
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0