element(s):
['O', 'Si']
AFLOW prototype label:
A2B_cF24_227_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.4593']
model name:
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Si']
representative atom coordinates =  [[0.125 0.125 0.125]
 [0.    0.    0.   ]]
spacegroup =  227
cell =  [[7.4593, 0, 0], [0, 7.4593, 0], [0, 0, 7.4593]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 11:45:14     -464.629599        0.3693
BFGS:    1 11:45:14     -464.635358        0.3579
BFGS:    2 11:45:14     -464.680787        0.2484
BFGS:    3 11:45:14     -464.709596        0.1371
BFGS:    4 11:45:14     -464.721764        0.0238
BFGS:    5 11:45:14     -464.722312        0.0002
BFGS:    6 11:45:14     -464.722302        0.0000
BFGS:    7 11:45:15     -464.722319        0.0000
BFGS:    8 11:45:15     -464.722304        0.0000
BFGS:    9 11:45:15     -464.722305        0.0000
BFGS:   10 11:45:15     -464.722305        0.0000
BFGS:   11 11:45:15     -464.722306        0.0000
BFGS:   12 11:45:15     -464.722306        0.0000
BFGS:   13 11:45:15     -464.722306        0.0000
BFGS:   14 11:45:15     -464.722306        0.0000
Minimization converged after 14 steps.
Maximum force component: 1.4419112778795893e-30 eV/Angstrom
Maximum stress component: 5.49911799007828e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.125 0.125 0.125]
 [0.875 0.375 0.625]
 [0.375 0.625 0.875]
 [0.625 0.875 0.375]
 [0.375 0.875 0.625]
 [0.875 0.625 0.375]
 [0.625 0.375 0.875]
 [0.125 0.625 0.625]
 [0.875 0.875 0.125]
 [0.375 0.125 0.375]
 [0.375 0.375 0.125]
 [0.875 0.125 0.875]
 [0.625 0.125 0.625]
 [0.125 0.875 0.875]
 [0.125 0.375 0.375]
 [0.625 0.625 0.125]
 [1.    0.    1.   ]
 [1.    0.5   0.5  ]
 [0.5   0.5   1.   ]
 [0.5   0.    0.5  ]
 [0.75  0.25  0.75 ]
 [0.25  0.25  0.25 ]
 [0.25  0.75  0.75 ]
 [0.75  0.75  0.25 ]]
cellpar =  Cell([[7.4078147081993375, -6.776254784167822e-33, 7.462752164181584e-34], [-7.418513212402683e-33, 7.4078147081993375, 1.1311087427844455e-19], [-7.476010160905758e-33, 1.1311087427844877e-19, 7.4078147081993375]])
forces =  [[ 2.13052854e-31  2.73925098e-31  1.52180610e-32]
 [-1.36962549e-31 -7.60903049e-32 -1.25549003e-31]
 [-7.00030805e-31  2.43488976e-31 -2.43488976e-31]
 [ 1.52180610e-31  9.43519781e-31  9.13083659e-32]
 [-1.87847940e-31 -1.35821194e-30  1.44191128e-30]
 [ 1.21744488e-31 -1.14135457e-31  6.69594683e-31]
 [ 2.43488976e-31 -9.73955903e-31 -1.21744488e-31]
 [ 3.04361220e-32  2.66316067e-31 -1.52180610e-31]
 [ 6.08722439e-31 -3.04361220e-31  8.21775293e-31]
 [ 7.60903049e-32 -9.13083659e-32  5.78286317e-31]
 [-3.65233464e-31  1.82616732e-31 -3.65233464e-31]
 [-5.17414073e-31  1.82616732e-31  1.36962549e-31]
 [ 1.52180610e-32  2.51098006e-31  3.04361220e-32]
 [-1.52180610e-31  2.43488976e-31 -2.28270915e-31]
 [ 4.86977951e-31  7.13346608e-31  7.91339171e-31]
 [ 2.43488976e-31  3.04361220e-31  6.08722439e-32]
 [ 3.04361220e-31  6.69594683e-31  6.08722439e-32]
 [ 9.78185766e-65  7.30466927e-31 -8.21775293e-31]
 [ 2.51098006e-31  2.43488976e-31  4.60346345e-31]
 [-9.13083659e-32  5.93504378e-31 -9.13083659e-32]
 [ 3.04361220e-31 -3.65233464e-31 -2.73925098e-31]
 [-4.86977951e-31 -6.08722439e-31 -3.65233464e-31]
 [-2.41586718e-31  1.90225762e-31  4.26105707e-31]
 [-1.82616732e-31  2.13052854e-31 -1.21744488e-31]]
stress =  [-5.49911799e-10 -5.49911799e-10 -5.49911799e-10  1.99377338e-25
  1.57094375e-58  1.16000068e-58]
energy per atom =  -19.363429407254078
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0