element(s):
['Ca', 'O']
AFLOW prototype label:
AB_hP4_194_c_d
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:
['4.0118', '1.2002592']
model name:
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'O']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.33333333 0.66666667 0.75      ]]
spacegroup =  194
cell =  [[4.0118, 0, 0], [-2.0059, 3.4743207149024, 0], [0, 0, 4.8152]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 11:50:10      -29.207982        1.0415
BFGS:    1 11:50:10      -29.237547        0.8721
BFGS:    2 11:50:10      -29.300422        0.3687
BFGS:    3 11:50:10      -29.315286        0.1096
BFGS:    4 11:50:10      -29.315924        0.1189
BFGS:    5 11:50:10      -29.316233        0.1062
BFGS:    6 11:50:10      -29.316720        0.0575
BFGS:    7 11:50:10      -29.316906        0.0160
BFGS:    8 11:50:10      -29.316948        0.0040
BFGS:    9 11:50:10      -29.316957        0.0005
BFGS:   10 11:50:10      -29.316920        0.0001
BFGS:   11 11:50:10      -29.316959        0.0001
BFGS:   12 11:50:10      -29.316957        0.0000
BFGS:   13 11:50:10      -29.316957        0.0000
BFGS:   14 11:50:10      -29.316957        0.0000
BFGS:   15 11:50:10      -29.316957        0.0000
Minimization converged after 15 steps.
Maximum force component: 1.563321572816433e-24 eV/Angstrom
Maximum stress component: 5.898033476736321e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'O', 'O']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]
 [0.33333333 0.66666667 0.75      ]
 [0.66666666 0.33333334 0.25      ]]
cellpar =  Cell([[4.123505048156373, -3.066961171825122e-17, 1.658628222991329e-36], [-2.0617525240781864, 3.571060124336795, -8.191177077504826e-37], [2.1061397006985902e-36, 6.586045307213744e-36, 4.8256222270740725]])
forces =  [[ 1.27908129e-24 -1.23079654e-24  5.10980138e-61]
 [-1.27908129e-24  1.23079654e-24 -5.10980138e-61]
 [-1.56332157e-24  7.38477925e-25 -6.26717942e-61]
 [ 1.56332157e-24 -7.38477925e-25  6.26717942e-61]]
stress =  [ 5.89803348e-11  5.89803348e-11  4.33615618e-11 -9.53693261e-34
  8.25922591e-34 -1.16089105e-27]
energy per atom =  -7.329239210401059
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0