element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tP48_133_hjk_k
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.099', '0.89197714', '0.51238542', '0.88317054', '0.42647568', '0.66878448', '0.69215628', '0.46573827', '0.8070605', '0.81286038']
model name:
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'Si']
representative atom coordinates = [[0.23761458 0. 0.25 ]
[0.86682946 0.36682946 0. ]
[0.17647568 0.91878448 0.94215628]
[0.21573827 0.0570605 0.06286038]]
spacegroup = 133
cell = [[9.099, 0, 0], [0, 9.099, 0], [0, 0, 8.1161]]
=========================================
Step Time Energy fmax
BFGS: 0 17:25:33 -434.981180 1.614883
BFGS: 1 17:25:33 -435.601781 0.856410
BFGS: 2 17:25:34 -435.866147 0.656864
BFGS: 3 17:25:34 -435.897675 0.594299
BFGS: 4 17:25:34 -435.923193 0.535283
BFGS: 5 17:25:34 -435.957098 0.467972
BFGS: 6 17:25:34 -435.996376 0.411879
BFGS: 7 17:25:35 -436.035882 0.369335
BFGS: 8 17:25:35 -436.075262 0.333800
BFGS: 9 17:25:35 -436.113546 0.301986
BFGS: 10 17:25:35 -436.149940 0.272139
BFGS: 11 17:25:35 -436.183868 0.249482
BFGS: 12 17:25:36 -436.214863 0.241466
BFGS: 13 17:25:36 -436.242577 0.226455
BFGS: 14 17:25:36 -436.266667 0.205643
BFGS: 15 17:25:36 -436.286942 0.179176
BFGS: 16 17:25:36 -436.303237 0.147255
BFGS: 17 17:25:37 -436.315594 0.109663
BFGS: 18 17:25:37 -436.324591 0.088052
BFGS: 19 17:25:37 -436.331088 0.110074
BFGS: 20 17:25:38 -436.341883 0.136430
BFGS: 21 17:25:38 -436.354155 0.139529
BFGS: 22 17:25:38 -436.363750 0.103688
BFGS: 23 17:25:39 -436.368908 0.059508
BFGS: 24 17:25:39 -436.371337 0.051951
BFGS: 25 17:25:39 -436.372474 0.043885
BFGS: 26 17:25:39 -436.372984 0.052819
BFGS: 27 17:25:39 -436.373368 0.058264
BFGS: 28 17:25:39 -436.373872 0.062472
BFGS: 29 17:25:39 -436.374479 0.064242
BFGS: 30 17:25:39 -436.375097 0.063048
BFGS: 31 17:25:39 -436.375724 0.060147
BFGS: 32 17:25:40 -436.376590 0.056448
BFGS: 33 17:25:40 -436.378185 0.056255
BFGS: 34 17:25:40 -436.381289 0.067684
BFGS: 35 17:25:40 -436.384966 0.090762
BFGS: 36 17:25:40 -436.388891 0.094296
BFGS: 37 17:25:40 -436.392782 0.078673
BFGS: 38 17:25:40 -436.395675 0.039463
BFGS: 39 17:25:40 -436.396241 0.011223
BFGS: 40 17:25:41 -436.396328 0.002224
BFGS: 41 17:25:41 -436.396340 0.000707
BFGS: 42 17:25:41 -436.396340 0.000210
BFGS: 43 17:25:41 -436.396340 0.000030
BFGS: 44 17:25:41 -436.396340 0.000008
BFGS: 45 17:25:41 -436.396340 0.000001
BFGS: 46 17:25:41 -436.396340 0.000000
BFGS: 47 17:25:41 -436.396340 0.000000
BFGS: 48 17:25:41 -436.396340 0.000000
Minimization converged after 48 steps.
Maximum force component: 2.7453391437341078e-09 eV/Angstrom
Maximum stress component: 8.233484840664948e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[2.40480854e-01 2.26034231e-33 2.50000000e-01]
[7.59519146e-01 1.63299093e-33 2.50000000e-01]
[5.00000000e-01 7.40480854e-01 7.50000000e-01]
[5.00000000e-01 2.59519146e-01 7.50000000e-01]
[2.59519146e-01 5.00000000e-01 2.50000000e-01]
[7.40480854e-01 5.00000000e-01 2.50000000e-01]
[4.88063754e-17 7.59519146e-01 7.50000000e-01]
[4.88063754e-17 2.40480854e-01 7.50000000e-01]
[8.70949125e-01 3.70949125e-01 7.65294686e-34]
[1.29050875e-01 6.29050875e-01 6.17240860e-33]
[1.29050875e-01 3.70949125e-01 5.00000000e-01]
[8.70949125e-01 6.29050875e-01 5.00000000e-01]
[6.29050875e-01 1.29050875e-01 5.00000000e-01]
[3.70949125e-01 8.70949125e-01 5.00000000e-01]
[3.70949125e-01 1.29050875e-01 0.00000000e+00]
[6.29050875e-01 8.70949125e-01 0.00000000e+00]
[1.73412514e-01 9.15648374e-01 9.44895658e-01]
[8.26587486e-01 8.43516260e-02 9.44895658e-01]
[5.84351626e-01 6.73412514e-01 4.44895658e-01]
[4.15648374e-01 3.26587486e-01 4.44895658e-01]
[8.26587486e-01 9.15648374e-01 5.55104342e-01]
[1.73412514e-01 8.43516260e-02 5.55104342e-01]
[4.15648374e-01 6.73412514e-01 5.51043416e-02]
[5.84351626e-01 3.26587486e-01 5.51043416e-02]
[3.26587486e-01 5.84351626e-01 5.55104342e-01]
[6.73412514e-01 4.15648374e-01 5.55104342e-01]
[9.15648374e-01 8.26587486e-01 5.51043416e-02]
[8.43516260e-02 1.73412514e-01 5.51043416e-02]
[6.73412514e-01 5.84351626e-01 9.44895658e-01]
[3.26587486e-01 4.15648374e-01 9.44895658e-01]
[8.43516260e-02 8.26587486e-01 4.44895658e-01]
[9.15648374e-01 1.73412514e-01 4.44895658e-01]
[2.19199741e-01 5.41848785e-02 6.19750275e-02]
[7.80800259e-01 9.45815121e-01 6.19750275e-02]
[4.45815121e-01 7.19199741e-01 5.61975028e-01]
[5.54184879e-01 2.80800259e-01 5.61975028e-01]
[7.80800259e-01 5.41848785e-02 4.38024972e-01]
[2.19199741e-01 9.45815121e-01 4.38024972e-01]
[5.54184879e-01 7.19199741e-01 9.38024972e-01]
[4.45815121e-01 2.80800259e-01 9.38024972e-01]
[2.80800259e-01 4.45815121e-01 4.38024972e-01]
[7.19199741e-01 5.54184879e-01 4.38024972e-01]
[5.41848785e-02 7.80800259e-01 9.38024972e-01]
[9.45815121e-01 2.19199741e-01 9.38024972e-01]
[7.19199741e-01 4.45815121e-01 6.19750275e-02]
[2.80800259e-01 5.54184879e-01 6.19750275e-02]
[9.45815121e-01 7.80800259e-01 5.61975028e-01]
[5.41848785e-02 2.19199741e-01 5.61975028e-01]]
cellpar = Cell([[8.936398116594974, -3.201553232529782e-36, 1.6333420268509937e-41], [-5.510721682340338e-37, 8.93639811659497, -1.1420243935580312e-20], [1.584780669997451e-39, -1.0106980886550297e-20, 8.026533300530605]])
forces = [[-6.86237064e-10 2.20299222e-31 -1.97869323e-30]
[ 6.86237064e-10 1.10149611e-31 3.04224084e-30]
[ 4.23175134e-47 -6.86237064e-10 2.45992924e-30]
[-4.23175134e-47 6.86237064e-10 -8.76974656e-31]
[ 6.86237064e-10 -2.45855717e-46 3.56164781e-30]
[-6.86237064e-10 1.10149611e-31 -2.37443187e-30]
[-1.37687014e-31 6.86237064e-10 -8.54973654e-32]
[-8.26122083e-32 -6.86237064e-10 8.76974656e-31]
[-1.11381626e-09 -1.11381626e-09 2.36182303e-31]
[ 1.11381626e-09 1.11381626e-09 -1.91807155e-30]
[ 1.11381626e-09 -1.11381626e-09 -1.59556343e-31]
[-1.11381626e-09 1.11381626e-09 -3.79783011e-30]
[ 1.11381626e-09 1.11381626e-09 -1.02765959e-30]
[-1.11381626e-09 -1.11381626e-09 2.21487553e-30]
[-1.11381626e-09 1.11381626e-09 -2.36182303e-31]
[ 1.11381626e-09 -1.11381626e-09 2.21487553e-30]
[ 1.34832000e-09 -6.86983741e-11 1.64230598e-09]
[-1.34832000e-09 6.86983741e-11 1.64230598e-09]
[ 6.86983741e-11 1.34832000e-09 1.64230598e-09]
[-6.86983741e-11 -1.34832000e-09 1.64230598e-09]
[-1.34832000e-09 -6.86983741e-11 -1.64230598e-09]
[ 1.34832000e-09 6.86983741e-11 -1.64230598e-09]
[-6.86983741e-11 1.34832000e-09 -1.64230598e-09]
[ 6.86983741e-11 -1.34832000e-09 -1.64230598e-09]
[-1.34832000e-09 6.86983741e-11 -1.64230598e-09]
[ 1.34832000e-09 -6.86983741e-11 -1.64230598e-09]
[-6.86983741e-11 -1.34832000e-09 -1.64230598e-09]
[ 6.86983741e-11 1.34832000e-09 -1.64230598e-09]
[ 1.34832000e-09 6.86983741e-11 1.64230598e-09]
[-1.34832000e-09 -6.86983741e-11 1.64230598e-09]
[ 6.86983741e-11 -1.34832000e-09 1.64230598e-09]
[-6.86983741e-11 1.34832000e-09 1.64230598e-09]
[-2.10832370e-09 -2.74533914e-09 5.72041629e-10]
[ 2.10832370e-09 2.74533914e-09 5.72041629e-10]
[ 2.74533914e-09 -2.10832370e-09 5.72041629e-10]
[-2.74533914e-09 2.10832370e-09 5.72041629e-10]
[ 2.10832370e-09 -2.74533914e-09 -5.72041629e-10]
[-2.10832370e-09 2.74533914e-09 -5.72041629e-10]
[-2.74533914e-09 -2.10832370e-09 -5.72041629e-10]
[ 2.74533914e-09 2.10832370e-09 -5.72041629e-10]
[ 2.10832370e-09 2.74533914e-09 -5.72041629e-10]
[-2.10832370e-09 -2.74533914e-09 -5.72041629e-10]
[-2.74533914e-09 2.10832370e-09 -5.72041629e-10]
[ 2.74533914e-09 -2.10832370e-09 -5.72041629e-10]
[-2.10832370e-09 2.74533914e-09 5.72041629e-10]
[ 2.10832370e-09 -2.74533914e-09 5.72041629e-10]
[ 2.74533914e-09 2.10832370e-09 5.72041629e-10]
[-2.74533914e-09 -2.10832370e-09 5.72041629e-10]]
stress = [ 6.47074290e-11 6.47074290e-11 8.23348484e-11 1.21692491e-29
-5.49895186e-33 -4.19503212e-52]
energy per atom = -9.091590424607201
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0