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 12:14:15 -591.619664 0.577592
BFGS: 1 12:14:16 -591.679992 0.567595
BFGS: 2 12:14:16 -591.968993 0.523741
BFGS: 3 12:14:17 -592.153901 0.470311
BFGS: 4 12:14:17 -592.255034 0.408518
BFGS: 5 12:14:18 -592.291319 0.340073
BFGS: 6 12:14:18 -592.298962 0.322127
BFGS: 7 12:14:18 -592.332126 0.254165
BFGS: 8 12:14:18 -592.364165 0.186359
BFGS: 9 12:14:18 -592.393821 0.136121
BFGS: 10 12:14:18 -592.417355 0.095050
BFGS: 11 12:14:19 -592.427785 0.036404
BFGS: 12 12:14:19 -592.428316 0.029481
BFGS: 13 12:14:19 -592.428431 0.020167
BFGS: 14 12:14:19 -592.428424 0.019566
BFGS: 15 12:14:19 -592.428564 0.013350
BFGS: 16 12:14:19 -592.428722 0.014605
BFGS: 17 12:14:20 -592.429020 0.017369
BFGS: 18 12:14:20 -592.429090 0.010990
BFGS: 19 12:14:20 -592.429160 0.002904
BFGS: 20 12:14:20 -592.429167 0.000256
BFGS: 21 12:14:21 -592.429178 0.000023
BFGS: 22 12:14:21 -592.429170 0.000003
BFGS: 23 12:14:21 -592.429166 0.000002
BFGS: 24 12:14:21 -592.429168 0.000000
BFGS: 25 12:14:21 -592.429171 0.000000
BFGS: 26 12:14:21 -592.429165 0.000004
BFGS: 27 12:14:22 -592.429169 0.000000
BFGS: 28 12:14:22 -592.429169 0.000000
BFGS: 29 12:14:22 -592.429169 0.000000
BFGS: 30 12:14:22 -592.429169 0.000000
BFGS: 31 12:14:23 -592.429169 0.000000
BFGS: 32 12:14:23 -592.429169 0.000000
Minimization converged after 32 steps.
Maximum force component: 3.3660313862037853e-09 eV/Angstrom
Maximum stress component: 2.1181255909307472e-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]
[5.75183092e-49 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[3.65691562e-54 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.12234358e-68 3.83455395e-49]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[7.36854235e-49 5.00000000e-01 5.00000000e-01]
[2.50000000e-01 2.50000000e-01 0.00000000e+00]
[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]
[9.93225406e-34 7.50000000e-01 7.50000000e-01]
[9.96610784e-34 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 4.04749119e-35 7.50000000e-01]
[7.50000000e-01 4.04749119e-35 7.50000000e-01]
[0.00000000e+00 7.50000000e-01 2.50000000e-01]
[0.00000000e+00 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([[7.137495258400786, -2.374233031172836e-36, -4.153026875944328e-32], [-4.3018956383924916e-38, 7.137495258400782, -9.606080349898523e-19], [-1.5111995340548552e-32, -9.534538694540095e-19, 7.137495258989138]])
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]
[-2.33976447e-09 -2.33976447e-09 3.14899901e-28]
[ 2.33976447e-09 2.33976447e-09 -3.14899901e-28]
[ 2.33976447e-09 -2.33976447e-09 3.14899901e-28]
[-2.33976447e-09 2.33976447e-09 -3.14899901e-28]
[-2.33976447e-09 -2.33976447e-09 3.14899901e-28]
[ 2.33976447e-09 2.33976447e-09 -3.14899901e-28]
[ 2.33976447e-09 -2.33976447e-09 3.14899901e-28]
[-2.33976447e-09 2.33976447e-09 -3.14899901e-28]
[ 8.79764214e-32 3.36603139e-09 1.12871655e-09]
[-2.38977593e-42 -3.36603139e-09 1.12871655e-09]
[-3.36603139e-09 -1.51218148e-28 1.12871655e-09]
[ 3.36603139e-09 -1.50470348e-28 1.12871655e-09]
[ 8.79764214e-32 3.36603139e-09 -1.12871655e-09]
[ 2.38981651e-42 -3.36603139e-09 -1.12871655e-09]
[ 3.36603139e-09 1.50932225e-28 -1.12871655e-09]
[-3.36603139e-09 1.50910231e-28 -1.12871655e-09]
[-2.38981651e-42 3.36603139e-09 1.12871655e-09]
[-2.38977593e-42 -3.36603139e-09 1.12871655e-09]
[-3.36603139e-09 -1.51130172e-28 1.12871655e-09]
[ 3.36603139e-09 -1.50426360e-28 1.12871655e-09]
[ 2.38977593e-42 3.36603139e-09 -1.12871655e-09]
[ 2.38981651e-42 -3.36603139e-09 -1.12871655e-09]
[ 3.36603139e-09 1.50954219e-28 -1.12871655e-09]
[-3.36603139e-09 1.50954219e-28 -1.12871655e-09]
[-3.51905686e-30 2.63929264e-30 2.46333980e-30]
[ 2.85923370e-30 -9.51102150e-67 -1.66367527e-62]
[-2.99119833e-30 -2.63929264e-30 4.92667960e-30]
[-8.57770109e-31 2.11143411e-30 3.16715117e-30]
[-2.15542232e-30 -5.63049097e-30 -2.28738696e-30]
[ 2.06744590e-30 2.11143411e-30 6.15834950e-31]
[-3.73899791e-30 1.75952843e-31 2.02345769e-30]
[-1.40762274e-30 1.05571706e-30 2.81524549e-30]]
stress = [ 1.44902195e-11 1.44902195e-11 2.11812559e-10 -1.54243852e-26
-4.17784414e-43 3.44153377e-59]
energy per atom = -14.810729217052074
===============================================
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.