element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP36_163_ghi_i
Parameter names:
['a', 'c/a', '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:
['8.293', '0.90952611', '0.8005223', '0.83505567', '0.14328518', '0.5881771', '0.64929852', '0.93929332', '0.57255935']
model name:
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'Si']
representative atom coordinates = [[0.5 0. 0. ]
[0.1994777 0.8005223 0.25 ]
[0.14328518 0.30822951 0.5881771 ]
[0.93929332 0.2899948 0.57255935]]
spacegroup = 163
cell = [[8.293, 0, 0], [-4.1465, 7.1819486735843, 0], [0, 0, 7.5427]]
=========================================
Step Time Energy fmax
BFGS: 0 17:33:10 -50.290919 1.460461
BFGS: 1 17:33:10 -50.675452 1.184834
BFGS: 2 17:33:10 -51.263452 0.516012
BFGS: 3 17:33:10 -51.388944 0.179715
BFGS: 4 17:33:10 -51.397980 0.151016
BFGS: 5 17:33:10 -51.408592 0.142909
BFGS: 6 17:33:10 -51.410439 0.141177
BFGS: 7 17:33:10 -51.421438 0.132813
BFGS: 8 17:33:10 -51.427160 0.131075
BFGS: 9 17:33:10 -51.433120 0.131329
BFGS: 10 17:33:11 -51.437936 0.130541
BFGS: 11 17:33:11 -51.444782 0.125147
BFGS: 12 17:33:11 -51.452908 0.113009
BFGS: 13 17:33:11 -51.461477 0.106124
BFGS: 14 17:33:11 -51.470615 0.126708
BFGS: 15 17:33:11 -51.480454 0.144387
BFGS: 16 17:33:12 -51.490464 0.150568
BFGS: 17 17:33:12 -51.499877 0.144709
BFGS: 18 17:33:12 -51.508191 0.128176
BFGS: 19 17:33:13 -51.515162 0.102427
BFGS: 20 17:33:13 -51.520839 0.082149
BFGS: 21 17:33:14 -51.525666 0.106769
BFGS: 22 17:33:14 -51.530012 0.115021
BFGS: 23 17:33:14 -51.534995 0.099774
BFGS: 24 17:33:14 -51.539020 0.058888
BFGS: 25 17:33:14 -51.540548 0.043889
BFGS: 26 17:33:15 -51.540839 0.045191
BFGS: 27 17:33:15 -51.540956 0.045262
BFGS: 28 17:33:15 -51.541104 0.044806
BFGS: 29 17:33:15 -51.541353 0.043750
BFGS: 30 17:33:15 -51.541761 0.042027
BFGS: 31 17:33:16 -51.542275 0.040123
BFGS: 32 17:33:16 -51.542721 0.038946
BFGS: 33 17:33:16 -51.543057 0.038520
BFGS: 34 17:33:17 -51.543457 0.037967
BFGS: 35 17:33:17 -51.544223 0.036080
BFGS: 36 17:33:18 -51.545640 0.037261
BFGS: 37 17:33:18 -51.546972 0.032975
BFGS: 38 17:33:18 -51.548109 0.026540
BFGS: 39 17:33:18 -51.548985 0.025031
BFGS: 40 17:33:19 -51.549520 0.027056
BFGS: 41 17:33:19 -51.549733 0.026252
BFGS: 42 17:33:20 -51.550068 0.023450
BFGS: 43 17:33:20 -51.550791 0.022496
BFGS: 44 17:33:20 -51.551804 0.021500
BFGS: 45 17:33:20 -51.552706 0.012826
BFGS: 46 17:33:21 -51.553010 0.003437
BFGS: 47 17:33:21 -51.553043 0.000974
BFGS: 48 17:33:21 -51.553044 0.000151
BFGS: 49 17:33:21 -51.553044 0.000025
BFGS: 50 17:33:22 -51.553044 0.000002
BFGS: 51 17:33:22 -51.553044 0.000001
BFGS: 52 17:33:22 -51.553044 0.000000
BFGS: 53 17:33:23 -51.553044 0.000000
BFGS: 54 17:33:23 -51.553044 0.000000
BFGS: 55 17:33:24 -51.553044 0.000000
Minimization converged after 55 steps.
Maximum force component: 3.3005714474217342e-09 eV/Angstrom
Maximum stress component: 2.0900096693646013e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[5.00000000e-01 2.10703368e-34 0.00000000e+00]
[1.00000000e+00 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[1.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 2.10867156e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.97918271e-01 8.02081729e-01 2.50000000e-01]
[1.97918271e-01 3.95836543e-01 2.50000000e-01]
[6.04163457e-01 8.02081729e-01 2.50000000e-01]
[8.02081729e-01 1.97918271e-01 7.50000000e-01]
[8.02081729e-01 6.04163457e-01 7.50000000e-01]
[3.95836543e-01 1.97918271e-01 7.50000000e-01]
[1.41331174e-01 3.10245049e-01 5.70851537e-01]
[6.89754951e-01 8.31086125e-01 5.70851537e-01]
[1.68913875e-01 8.58668826e-01 5.70851537e-01]
[6.89754951e-01 8.58668826e-01 9.29148463e-01]
[1.68913875e-01 3.10245049e-01 9.29148463e-01]
[1.41331174e-01 8.31086125e-01 9.29148463e-01]
[8.58668826e-01 6.89754951e-01 4.29148463e-01]
[3.10245049e-01 1.68913875e-01 4.29148463e-01]
[8.31086125e-01 1.41331174e-01 4.29148463e-01]
[3.10245049e-01 1.41331174e-01 7.08515368e-02]
[8.31086125e-01 6.89754951e-01 7.08515368e-02]
[8.58668826e-01 1.68913875e-01 7.08515368e-02]
[9.48340130e-01 2.94428152e-01 5.65378223e-01]
[7.05571848e-01 6.53911978e-01 5.65378223e-01]
[3.46088022e-01 5.16598699e-02 5.65378223e-01]
[7.05571848e-01 5.16598699e-02 9.34621777e-01]
[3.46088022e-01 2.94428152e-01 9.34621777e-01]
[9.48340130e-01 6.53911978e-01 9.34621777e-01]
[5.16598699e-02 7.05571848e-01 4.34621777e-01]
[2.94428152e-01 3.46088022e-01 4.34621777e-01]
[6.53911978e-01 9.48340130e-01 4.34621777e-01]
[2.94428152e-01 9.48340130e-01 6.53782228e-02]
[6.53911978e-01 7.05571848e-01 6.53782228e-02]
[5.16598699e-02 3.46088022e-01 6.53782228e-02]]
cellpar = Cell([[8.443613844323822, -5.3085828373288905e-19, 1.1590132837948406e-37], [-4.221806922161911, 7.312384088930414, 4.826693902980911e-37], [3.7163249688922587e-38, -2.3953609738635507e-36, 7.761670308313875]])
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]
[ 4.00341043e-10 -2.31137009e-10 5.10239855e-31]
[ 2.37386352e-26 4.62274018e-10 1.02047971e-30]
[-4.00341043e-10 -2.31137009e-10 -2.55119928e-31]
[-4.00341043e-10 2.31137009e-10 4.78349864e-31]
[-2.37386352e-26 -4.62274018e-10 1.47192240e-30]
[ 4.00341043e-10 2.31137009e-10 4.46459874e-31]
[ 3.30057145e-09 -8.50342538e-10 -5.10675501e-10]
[-9.13867484e-10 3.28354999e-09 -5.10675501e-10]
[-2.38670396e-09 -2.43320745e-09 -5.10675501e-10]
[ 2.38670396e-09 -2.43320745e-09 5.10675501e-10]
[-3.30057145e-09 -8.50342538e-10 5.10675501e-10]
[ 9.13867484e-10 3.28354999e-09 5.10675501e-10]
[-3.30057145e-09 8.50342538e-10 5.10675501e-10]
[ 9.13867484e-10 -3.28354999e-09 5.10675501e-10]
[ 2.38670396e-09 2.43320745e-09 5.10675501e-10]
[-2.38670396e-09 2.43320745e-09 -5.10675501e-10]
[ 3.30057145e-09 8.50342538e-10 -5.10675501e-10]
[-9.13867484e-10 -3.28354999e-09 -5.10675501e-10]
[-2.38253133e-09 -1.81037052e-10 -2.96074095e-11]
[ 1.34804835e-09 -1.97281413e-09 -2.96074095e-11]
[ 1.03448298e-09 2.15385119e-09 -2.96074095e-11]
[-1.03448298e-09 2.15385119e-09 2.96074095e-11]
[ 2.38253133e-09 -1.81037052e-10 2.96074095e-11]
[-1.34804835e-09 -1.97281413e-09 2.96074095e-11]
[ 2.38253133e-09 1.81037052e-10 2.96074095e-11]
[-1.34804835e-09 1.97281413e-09 2.96074095e-11]
[-1.03448298e-09 -2.15385119e-09 2.96074095e-11]
[ 1.03448298e-09 -2.15385119e-09 -2.96074095e-11]
[-2.38253133e-09 1.81037052e-10 -2.96074095e-11]
[ 1.34804835e-09 1.97281413e-09 -2.96074095e-11]]
stress = [-1.65174984e-11 -1.65174984e-11 2.09000967e-11 1.80977684e-34
-2.73771462e-48 1.82254487e-27]
energy per atom = -1.4320290030442946
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0