element(s):
['Ca', 'O', 'Si']
AFLOW prototype label:
A2B4C_tI14_139_e_ce_a
Parameter names:
['a', 'c/a', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.6069', '3.2521556', '0.64641219', '0.8446022']
model name:
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'O', 'O', 'Si']
representative atom coordinates =  [[0.         0.         0.64641219]
 [0.         0.5        0.        ]
 [0.         0.         0.8446022 ]
 [0.         0.         0.        ]]
spacegroup =  139
cell =  [[3.6069, 0, 0], [0, 3.6069, 0], [0, 0, 11.7302]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:24:23     -177.292580        1.3679
BFGS:    1 13:24:23     -177.384643        0.7864
BFGS:    2 13:24:23     -177.439494        0.3244
BFGS:    3 13:24:23     -177.444101        0.3155
BFGS:    4 13:24:23     -177.479747        0.2507
BFGS:    5 13:24:23     -177.508857        0.2746
BFGS:    6 13:24:23     -177.524899        0.2923
BFGS:    7 13:24:23     -177.538064        0.3007
BFGS:    8 13:24:23     -177.550811        0.2786
BFGS:    9 13:24:23     -177.556250        0.2480
BFGS:   10 13:24:23     -177.559993        0.2066
BFGS:   11 13:24:23     -177.561761        0.1791
BFGS:   12 13:24:23     -177.562052        0.1344
BFGS:   13 13:24:23     -177.565629        0.1246
BFGS:   14 13:24:23     -177.568137        0.0665
BFGS:   15 13:24:23     -177.571582        0.0158
BFGS:   16 13:24:23     -177.571645        0.0026
BFGS:   17 13:24:23     -177.571646        0.0003
BFGS:   18 13:24:23     -177.571643        0.0000
BFGS:   19 13:24:23     -177.571641        0.0000
BFGS:   20 13:24:23     -177.571640        0.0000
BFGS:   21 13:24:23     -177.571641        0.0000
BFGS:   22 13:24:23     -177.571641        0.0000
BFGS:   23 13:24:23     -177.571641        0.0000
Minimization converged after 23 steps.
Maximum force component: 3.2869742205842146e-09 eV/Angstrom
Maximum stress component: 2.1920654972548817e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si']
basis =  [[9.69086357e-34 0.00000000e+00 6.48474149e-01]
 [7.27951328e-34 2.44165004e-32 3.51525851e-01]
 [5.00000000e-01 5.00000000e-01 1.48474149e-01]
 [5.00000000e-01 5.00000000e-01 8.51525851e-01]
 [0.00000000e+00 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 0.00000000e+00 4.56107390e-49]
 [5.00000000e-01 6.97614298e-33 5.00000000e-01]
 [4.66916221e-49 5.00000000e-01 5.00000000e-01]
 [4.12248387e-34 0.00000000e+00 8.47646197e-01]
 [0.00000000e+00 2.61605362e-33 1.52353803e-01]
 [5.00000000e-01 5.00000000e-01 3.47646197e-01]
 [5.00000000e-01 5.00000000e-01 6.52353803e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[3.5337439818268077, -7.08208567028479e-37, -8.373692378627252e-32], [-1.0614314689111756e-37, 3.533743981826809, 4.963317162388149e-17], [-2.776358238354073e-32, 1.6161291538610345e-16, 12.001169555978032]])
forces =  [[-4.35567574e-32 -4.42637445e-26 -3.28697422e-09]
 [-1.08891894e-32  4.42637907e-26  3.28697422e-09]
 [-4.35567574e-32 -4.42637227e-26 -3.28697422e-09]
 [-7.60410718e-42  4.42637771e-26  3.28697422e-09]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 6.53351362e-32  2.70205892e-27  2.00657928e-10]
 [ 8.71135149e-32 -2.70214603e-27 -2.00657928e-10]
 [ 2.99452707e-32  2.70212970e-27  2.00657928e-10]
 [ 2.17783787e-32 -2.70214603e-27 -2.00657928e-10]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-1.86119835e-11 -1.86119835e-11  2.19206550e-10  1.57120142e-25
 -2.32515438e-33 -1.65113099e-48]
energy per atom =  -12.683688663092372
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0