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 12:06:23      -29.207982         1.041487
BFGS:    1 12:06:23      -29.237547         0.872119
BFGS:    2 12:06:23      -29.300422         0.368693
BFGS:    3 12:06:23      -29.315286         0.109619
BFGS:    4 12:06:23      -29.315924         0.118906
BFGS:    5 12:06:23      -29.316195         0.106075
BFGS:    6 12:06:23      -29.316683         0.057520
BFGS:    7 12:06:23      -29.316907         0.016052
BFGS:    8 12:06:23      -29.316950         0.003918
BFGS:    9 12:06:23      -29.316956         0.000502
BFGS:   10 12:06:23      -29.316921         0.000112
BFGS:   11 12:06:23      -29.316958         0.000092
BFGS:   12 12:06:23      -29.316956         0.000035
BFGS:   13 12:06:23      -29.316958         0.000002
BFGS:   14 12:06:23      -29.316958         0.000000
BFGS:   15 12:06:23      -29.316958         0.000000
BFGS:   16 12:06:23      -29.316958         0.000000
Minimization converged after 16 steps.
Maximum force component: 2.4615930850219124e-25 eV/Angstrom
Maximum stress component: 3.04273362586267e-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([[4.123505049431842, -2.1304839969232973e-17, -1.6021387727826478e-38], [-2.061752524715921, 3.571060125441383, -2.4542588510840163e-36], [-2.1473027430513666e-36, -5.7995244088574595e-36, 4.825622167146768]])
forces =  [[-1.76450332e-68 -4.76564383e-68  3.96535903e-32]
 [ 1.76450332e-68  4.76564383e-68 -3.96535903e-32]
 [-1.42120143e-25  2.46159309e-25  3.96535903e-32]
 [ 1.42120143e-25 -2.46159309e-25 -3.96535903e-32]]
stress =  [-3.04273363e-11 -3.04273363e-11  2.14497433e-11  4.76846636e-34
 -8.25922601e-34  4.11030797e-25]
energy per atom =  -7.3292394249636015
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0