element(s):
['O']
AFLOW prototype label:
A_oC12_63_cg
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155']
model name:
Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'O']
representative atom coordinates =  [[0.         0.81430905 0.25      ]
 [0.38555224 0.48918155 0.25      ]]
spacegroup =  63
cell =  [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]]
=========================================
Minimization stalled after 0 steps.
Maximum force component: 190.55903814567392 eV/Angstrom
Maximum stress component: 5.880850735708705 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O']
basis =  [[0.         0.81430905 0.25      ]
 [0.         0.18569095 0.75      ]
 [0.5        0.31430905 0.25      ]
 [0.5        0.68569095 0.75      ]
 [0.38555224 0.48918155 0.25      ]
 [0.61444776 0.51081845 0.75      ]
 [0.61444776 0.48918155 0.25      ]
 [0.38555224 0.51081845 0.75      ]
 [0.88555224 0.98918155 0.25      ]
 [0.11444776 0.01081845 0.75      ]
 [0.11444776 0.98918155 0.25      ]
 [0.88555224 0.01081845 0.75      ]]
cellpar =  Cell([9.623499999999996, 3.7928, 7.033799999999997])
forces =  [[ 0.00000000e+00 -1.90559038e+02  1.48946509e-21]
 [ 0.00000000e+00  1.90559038e+02 -1.48946509e-21]
 [ 0.00000000e+00 -1.90559038e+02  1.48946509e-21]
 [ 0.00000000e+00  1.90559038e+02 -1.48946509e-21]
 [-1.64295715e+02  9.51218569e+01 -1.48946509e-21]
 [ 1.64295715e+02 -9.51218569e+01  1.48946509e-21]
 [ 1.64295715e+02  9.51218569e+01  0.00000000e+00]
 [-1.64295715e+02 -9.51218569e+01  0.00000000e+00]
 [-1.64295715e+02  9.51218569e+01 -1.48946509e-21]
 [ 1.64295715e+02 -9.51218569e+01  1.48946509e-21]
 [ 1.64295715e+02  9.51218569e+01  1.48946509e-21]
 [-1.64295715e+02 -9.51218569e+01 -1.48946509e-21]]
stress =  [-5.88085074e+00 -2.27475907e+00 -2.85904048e-01  0.00000000e+00
  0.00000000e+00  2.16126211e-32]
energy per atom =  22.34691719266871
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0