element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hR9_155_de_e
Parameter names:
['a', 'c/a', 'y1', 'y2', 'y3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.0156894', '0.98872953', '0.3332793', '0.30867458', '0.71546358']
model name:
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'O', 'Si']
representative atom coordinates =  [[0.3332793  0.         0.5       ]
 [0.80867458 0.         0.        ]
 [0.21546358 0.         0.        ]]
spacegroup =  155
cell =  [[8.0157, 0, 0], [-4.00785, 6.9417998291149, 0], [0, 0, 7.9253]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:42:31     -203.418227         2.574155
BFGS:    1 14:42:31     -204.348538         1.083922
BFGS:    2 14:42:32     -204.522104         0.350408
BFGS:    3 14:42:32     -204.540698         0.227186
BFGS:    4 14:42:32     -204.555253         0.148827
BFGS:    5 14:42:32     -204.560096         0.126920
BFGS:    6 14:42:32     -204.562496         0.122802
BFGS:    7 14:42:32     -204.563509         0.123969
BFGS:    8 14:42:32     -204.566525         0.123295
BFGS:    9 14:42:32     -204.571824         0.155690
BFGS:   10 14:42:32     -204.579198         0.189111
BFGS:   11 14:42:32     -204.585772         0.175498
BFGS:   12 14:42:32     -204.589500         0.178105
BFGS:   13 14:42:32     -204.590283         0.162003
BFGS:   14 14:42:32     -204.591154         0.139088
BFGS:   15 14:42:32     -204.592607         0.109317
BFGS:   16 14:42:32     -204.595997         0.143953
BFGS:   17 14:42:32     -204.600263         0.161400
BFGS:   18 14:42:32     -204.604417         0.136872
BFGS:   19 14:42:32     -204.607655         0.066416
BFGS:   20 14:42:32     -204.608264         0.015303
BFGS:   21 14:42:32     -204.608317         0.002823
BFGS:   22 14:42:32     -204.608321         0.000234
BFGS:   23 14:42:32     -204.608321         0.000031
BFGS:   24 14:42:32     -204.608321         0.000001
BFGS:   25 14:42:32     -204.608321         0.000000
BFGS:   26 14:42:32     -204.608321         0.000000
Minimization converged after 26 steps.
Maximum force component: 1.3549185623953187e-09 eV/Angstrom
Maximum stress component: 3.1470519350062814e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[3.36018384e-01 0.00000000e+00 5.00000000e-01]
 [1.00000000e+00 3.36018384e-01 5.00000000e-01]
 [6.63981616e-01 6.63981616e-01 5.00000000e-01]
 [2.68505072e-03 3.33333333e-01 8.33333333e-01]
 [6.66666667e-01 6.69351717e-01 8.33333333e-01]
 [3.30648283e-01 9.97314949e-01 8.33333333e-01]
 [6.69351717e-01 6.66666667e-01 1.66666667e-01]
 [3.33333333e-01 2.68505072e-03 1.66666667e-01]
 [9.97314949e-01 3.30648283e-01 1.66666667e-01]
 [8.13907981e-01 1.00000000e+00 0.00000000e+00]
 [1.00000000e+00 8.13907981e-01 1.12068744e-16]
 [1.86092019e-01 1.86092019e-01 5.60343722e-17]
 [4.80574648e-01 3.33333333e-01 3.33333333e-01]
 [6.66666667e-01 1.47241315e-01 3.33333333e-01]
 [8.52758685e-01 5.19425352e-01 3.33333333e-01]
 [1.47241315e-01 6.66666667e-01 6.66666667e-01]
 [3.33333333e-01 4.80574648e-01 6.66666667e-01]
 [5.19425352e-01 8.52758685e-01 6.66666667e-01]
 [2.19430602e-01 1.00000000e+00 1.40755600e-32]
 [2.81034788e-17 2.19430602e-01 5.60343722e-17]
 [7.80569398e-01 7.80569398e-01 1.12068744e-16]
 [8.86097269e-01 3.33333333e-01 3.33333333e-01]
 [6.66666667e-01 5.52763935e-01 3.33333333e-01]
 [4.47236065e-01 1.13902731e-01 3.33333333e-01]
 [5.52763935e-01 6.66666667e-01 6.66666667e-01]
 [3.33333333e-01 8.86097269e-01 6.66666667e-01]
 [1.13902731e-01 4.47236065e-01 6.66666667e-01]]
cellpar =  Cell([[7.900965083803766, -2.033215301572862e-18, -6.8301348574858605e-18], [-3.950482541901883, 6.842436476987909, -3.5919235333017424e-17], [-6.826808526429016e-18, -1.7959226556111646e-15, 7.977069182044093]])
forces =  [[-1.35491856e-09  3.49271223e-28  1.16918672e-27]
 [ 6.77459281e-10 -1.17339390e-09  6.16250491e-27]
 [ 6.77459281e-10  1.17339390e-09 -7.33029323e-27]
 [-1.35491856e-09  3.48671475e-28  1.17128432e-27]
 [ 6.77459281e-10 -1.17339390e-09  6.15874671e-27]
 [ 6.77459281e-10  1.17339390e-09 -7.33239083e-27]
 [-1.35491856e-09  3.48671475e-28  1.17058512e-27]
 [ 6.77459281e-10 -1.17339390e-09  6.16110651e-27]
 [ 6.77459281e-10  1.17339390e-09 -7.33029323e-27]
 [ 1.21460506e-09 -3.10164546e-28 -1.04974738e-27]
 [-6.07302530e-10  1.05187884e-09 -5.52190461e-27]
 [-6.07302530e-10 -1.05187884e-09  6.57187049e-27]
 [ 1.21460506e-09 -3.12563537e-28 -1.04998773e-27]
 [-6.07302530e-10  1.05187884e-09 -5.52181721e-27]
 [-6.07302530e-10 -1.05187884e-09  6.57180494e-27]
 [ 1.21460506e-09 -3.16162024e-28 -1.04981293e-27]
 [-6.07302530e-10  1.05187884e-09 -5.52199201e-27]
 [-6.07302530e-10 -1.05187884e-09  6.57180494e-27]
 [ 9.11227555e-10 -2.34493102e-28 -7.89125851e-28]
 [-4.55613778e-10  7.89146212e-10 -4.14345962e-27]
 [-4.55613778e-10 -7.89146212e-10  4.92823733e-27]
 [ 9.11227555e-10 -2.35092850e-28 -7.89825051e-28]
 [-4.55613778e-10  7.89146212e-10 -4.14365627e-27]
 [-4.55613778e-10 -7.89146212e-10  4.92998532e-27]
 [ 9.11227555e-10 -2.34493102e-28 -7.90524250e-28]
 [-4.55613778e-10  7.89146212e-10 -4.14540427e-27]
 [-4.55613778e-10 -7.89146212e-10  4.92753813e-27]]
stress =  [ 1.74222553e-11  1.74222553e-11  3.14705194e-11 -8.15786110e-27
 -4.20526912e-27  2.88734204e-28]
energy per atom =  -7.578085950809332
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B_hR9_155_de_e, while relaxed is A2B_hR9_155_de_d. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.