element(s):
['Ni']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.582', '1.5943455']
model name:
Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ni']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.582, 0, 0], [-1.291, 2.2360775925714, 0], [0, 0, 4.1166]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:05:59       -8.771215        0.9787
BFGS:    1 15:05:59       -8.800903        0.8120
BFGS:    2 15:05:59       -8.853022        0.0909
BFGS:    3 15:05:59       -8.853367        0.1111
BFGS:    4 15:05:59       -8.853664        0.0935
BFGS:    5 15:05:59       -8.854041        0.0250
BFGS:    6 15:05:59       -8.854074        0.0057
BFGS:    7 15:05:59       -8.854076        0.0003
BFGS:    8 15:05:59       -8.854076        0.0000
BFGS:    9 15:05:59       -8.854076        0.0000
BFGS:   10 15:05:59       -8.854076        0.0000
Minimization converged after 10 steps.
Maximum force component: 3.212357712704724e-32 eV/Angstrom
Maximum stress component: 4.273531993814624e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[2.4904971709835433, -6.5469297550035474e-18, -1.5618659706071184e-38], [-1.2452485854917716, 2.1568338181250253, -4.538573815281734e-38], [-2.248341714894095e-37, 9.769975839975091e-36, 4.063519949631961]])
forces =  [[-8.31397334e-33  3.21235771e-32 -7.40140365e-70]
 [-1.21511918e-32  3.32312867e-33 -5.75618696e-72]]
stress =  [ 4.27353199e-10  4.27353199e-10  3.35405308e-10 -1.17197982e-34
 -2.02992859e-34 -3.56605836e-26]
energy per atom =  -4.427037932303495
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0