element(s):
['O']
AFLOW prototype label:
A_mC4_12_i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399']
Parameter values for parameter set 1:
['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687']
model name:
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O']
representative atom coordinates =  [[0.09721958 0.         0.15969399]]
spacegroup =  12
cell =  [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:21:56       -1.948132       17.6334
BFGS:    1 16:21:56       -4.574129        7.2464
BFGS:    2 16:21:56       -5.334822        2.8008
BFGS:    3 16:21:56       -5.511846        0.8389
BFGS:    4 16:21:56       -5.533024        0.1598
BFGS:    5 16:21:56       -5.533894        0.0125
BFGS:    6 16:21:56       -5.533900        0.0002
BFGS:    7 16:21:56       -5.533900        0.0000
BFGS:    8 16:21:56       -5.533900        0.0000
Minimization converged after 8 steps.
Maximum force component: 6.2216898299993764e-12 eV/Angstrom
Maximum stress component: 2.0467441821402978e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O']
basis =  [[1.15694386e-01 5.99041606e-37 1.90040923e-01]
 [8.84305614e-01 1.99680535e-34 8.09959077e-01]
 [6.15694386e-01 5.00000000e-01 1.90040923e-01]
 [3.84305614e-01 5.00000000e-01 8.09959077e-01]]
cellpar =  Cell([[6.133519492128925, -2.57826821704404e-21, -0.006677208712478756], [-1.5485760338577054e-21, 3.767599999999999, 3.2364382245425713e-20], [-3.9227520657847896, 3.5531419128453e-20, 3.948772476975747]])
forces =  [[-2.97706304e-13  5.35653977e-32  6.22168983e-12]
 [ 2.97706304e-13 -5.35653977e-32 -6.22168983e-12]
 [-2.97706304e-13  5.35653977e-32  6.22168983e-12]
 [ 2.97706304e-13 -5.35653977e-32 -6.22168983e-12]]
stress =  [-4.68606654e-16 -7.85011712e-45 -2.04674418e-13 -4.00838889e-29
  9.79361978e-15  1.91800407e-30]
energy per atom =  -1.3834749643206554
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['O']
representative atom coordinates =  [[0.18473196 0.         0.08877069]]
spacegroup =  12
cell =  [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:21:57       -1.951351       17.6221
BFGS:    1 16:21:57       -4.575462        7.2399
BFGS:    2 16:21:57       -5.335152        2.7981
BFGS:    3 16:21:57       -5.511899        0.8379
BFGS:    4 16:21:57       -5.533027        0.1595
BFGS:    5 16:21:57       -5.533894        0.0124
BFGS:    6 16:21:57       -5.533900        0.0002
BFGS:    7 16:21:57       -5.533900        0.0000
BFGS:    8 16:21:57       -5.533900        0.0000
Minimization converged after 8 steps.
Maximum force component: 5.58086910018574e-12 eV/Angstrom
Maximum stress component: 2.694637362637473e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O']
basis =  [[2.19822947e-01 0.00000000e+00 1.05633232e-01]
 [7.80177053e-01 2.14340605e-35 8.94366768e-01]
 [7.19822947e-01 5.00000000e-01 1.05633232e-01]
 [2.80177053e-01 5.00000000e-01 8.94366768e-01]]
cellpar =  Cell([[4.904811689940703, 1.164854176151733e-19, 0.041805208499159585], [9.30554495398154e-20, 3.931099999999999, 4.3027649107993314e-20], [-3.758045860707479, -5.723541217901736e-20, 2.8948810849020488]])
forces =  [[ 5.58086910e-12  1.60245724e-31  2.58038035e-12]
 [-5.58086910e-12 -1.60245724e-31 -2.58038035e-12]
 [ 5.58086910e-12  1.60245724e-31  2.58038035e-12]
 [-5.58086910e-12 -1.60245724e-31 -2.58038035e-12]]
stress =  [-2.69463736e-13 -5.02901679e-52 -5.76086933e-14  2.74200638e-33
 -1.24596584e-13  5.93008401e-33]
energy per atom =  -1.3834749643206563
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1