element(s):
['Ca', 'O', 'Si']
AFLOW prototype label:
AB3C_tI40_139_abc_hn_f
Parameter names:
['a', 'c/a', 'x5', 'y6', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.2241', '0.99727302', '0.23876833', '0.74978899', '0.73864739']
model name:
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0. 0. 0.5 ]
[0. 0.5 0. ]
[0.23876833 0.23876833 0. ]
[0. 0.74978899 0.73864739]
[0.25 0.25 0.25 ]]
spacegroup = 139
cell = [[7.2241, 0, 0], [0, 7.2241, 0], [0, 0, 7.2044]]
=========================================
Step Time Energy fmax
BFGS: 0 10:50:37 -591.619664 0.5776
BFGS: 1 10:50:38 -591.679992 0.5676
BFGS: 2 10:50:38 -591.968993 0.5237
BFGS: 3 10:50:38 -592.153901 0.4703
BFGS: 4 10:50:38 -592.255034 0.4085
BFGS: 5 10:50:38 -592.291319 0.3401
BFGS: 6 10:50:38 -592.298962 0.3221
BFGS: 7 10:50:38 -592.332126 0.2542
BFGS: 8 10:50:38 -592.364165 0.1864
BFGS: 9 10:50:38 -592.393821 0.1361
BFGS: 10 10:50:38 -592.417355 0.0950
BFGS: 11 10:50:38 -592.427785 0.0364
BFGS: 12 10:50:38 -592.428316 0.0295
BFGS: 13 10:50:38 -592.428431 0.0202
BFGS: 14 10:50:38 -592.428424 0.0196
BFGS: 15 10:50:38 -592.428564 0.0133
BFGS: 16 10:50:38 -592.428722 0.0146
BFGS: 17 10:50:38 -592.429020 0.0174
BFGS: 18 10:50:38 -592.429090 0.0110
BFGS: 19 10:50:39 -592.429160 0.0029
BFGS: 20 10:50:39 -592.429167 0.0003
BFGS: 21 10:50:39 -592.429178 0.0000
BFGS: 22 10:50:39 -592.429170 0.0000
BFGS: 23 10:50:39 -592.429166 0.0000
BFGS: 24 10:50:39 -592.429168 0.0000
BFGS: 25 10:50:39 -592.429171 0.0000
BFGS: 26 10:50:39 -592.429165 0.0000
BFGS: 27 10:50:39 -592.429169 0.0000
BFGS: 28 10:50:39 -592.429169 0.0000
BFGS: 29 10:50:39 -592.429169 0.0000
BFGS: 30 10:50:39 -592.429169 0.0000
BFGS: 31 10:50:39 -592.429169 0.0000
BFGS: 32 10:50:39 -592.429169 0.0000
Minimization converged after 32 steps.
Maximum force component: 3.36600227487401e-09 eV/Angstrom
Maximum stress component: 2.1181363881475363e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[8.05265891e-73 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 2.34042599e-53 0.00000000e+00]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[5.96627246e-49 5.00000000e-01 5.00000000e-01]
[2.50000000e-01 2.50000000e-01 2.69832746e-35]
[7.50000000e-01 7.50000000e-01 0.00000000e+00]
[7.50000000e-01 2.50000000e-01 0.00000000e+00]
[2.50000000e-01 7.50000000e-01 0.00000000e+00]
[7.50000000e-01 7.50000000e-01 5.00000000e-01]
[2.50000000e-01 2.50000000e-01 5.00000000e-01]
[2.50000000e-01 7.50000000e-01 5.00000000e-01]
[7.50000000e-01 2.50000000e-01 5.00000000e-01]
[0.00000000e+00 7.50000000e-01 7.50000000e-01]
[0.00000000e+00 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 0.00000000e+00 7.50000000e-01]
[7.50000000e-01 0.00000000e+00 7.50000000e-01]
[3.26242795e-33 7.50000000e-01 2.50000000e-01]
[3.31503720e-33 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 0.00000000e+00 2.50000000e-01]
[2.50000000e-01 0.00000000e+00 2.50000000e-01]
[5.00000000e-01 2.50000000e-01 2.50000000e-01]
[5.00000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 5.00000000e-01 2.50000000e-01]
[2.50000000e-01 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 2.50000000e-01 7.50000000e-01]
[5.00000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 5.00000000e-01 7.50000000e-01]
[7.50000000e-01 5.00000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]]
cellpar = Cell([[7.137495258400784, 1.840945885184382e-36, -2.0560222002784296e-32], [2.1300533638818537e-37, 7.137495258400782, -2.800984764017855e-18], [-2.756163830871959e-32, -2.790294376419555e-18, 7.13749525898914]])
forces = [[ 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]
[ 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]
[-2.33976658e-09 -2.33976658e-09 9.18200337e-28]
[ 2.33976658e-09 2.33976658e-09 -9.18200337e-28]
[ 2.33976658e-09 -2.33976658e-09 9.18200337e-28]
[-2.33976658e-09 2.33976658e-09 -9.18200337e-28]
[-2.33976658e-09 -2.33976658e-09 9.18200337e-28]
[ 2.33976658e-09 2.33976658e-09 -9.18200337e-28]
[ 2.33976658e-09 -2.33976658e-09 9.18200337e-28]
[-2.33976658e-09 2.33976658e-09 -9.18200337e-28]
[-4.35850894e-42 3.36600227e-09 1.12872659e-09]
[ 1.75952843e-31 -3.36600227e-09 1.12872659e-09]
[-3.36600227e-09 -4.41258359e-28 1.12872659e-09]
[ 3.36600227e-09 -4.41082406e-28 1.12872659e-09]
[ 4.35870985e-42 3.36600227e-09 -1.12872659e-09]
[ 4.35850894e-42 -3.36600227e-09 -1.12872659e-09]
[ 3.36600227e-09 4.41258359e-28 -1.12872659e-09]
[-3.36600227e-09 4.41082406e-28 -1.12872659e-09]
[ 1.75952843e-31 3.36600227e-09 1.12872659e-09]
[ 1.75952843e-31 -3.36600227e-09 1.12872659e-09]
[-3.36600227e-09 -4.41346335e-28 1.12872659e-09]
[ 3.36600227e-09 -4.40994429e-28 1.12872659e-09]
[ 4.35870985e-42 3.36600227e-09 -1.12872659e-09]
[ 4.35850894e-42 -3.36600227e-09 -1.12872659e-09]
[ 3.36600227e-09 4.41258359e-28 -1.12872659e-09]
[-3.36600227e-09 4.41082406e-28 -1.12872659e-09]
[-1.46810653e-30 -2.02345769e-30 -1.75952843e-31]
[ 8.79764214e-31 -7.03811371e-31 -3.51905686e-31]
[-1.23166990e-30 -1.58357559e-30 8.79764214e-32]
[ 8.35776003e-31 7.03811371e-31 4.39882107e-31]
[-5.27858528e-31 4.39882107e-31 -1.75952843e-31]
[ 1.09970527e-31 1.05571706e-30 2.63929264e-31]
[-9.23752425e-31 5.27858528e-31 6.59823161e-32]
[ 3.51905686e-31 7.03811371e-31 8.79764214e-32]]
stress = [1.44898389e-11 1.44898389e-11 2.11813639e-10 2.34084783e-26
7.74245647e-33 7.45829947e-49]
energy per atom = -14.810729217052131
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB3C_tI40_139_abc_hn_f, while relaxed is AB3C_cP5_221_a_c_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.