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 22:49:42     -203.418227        2.5742
BFGS:    1 22:49:42     -204.348538        1.0839
BFGS:    2 22:49:42     -204.522104        0.3504
BFGS:    3 22:49:42     -204.540698        0.2272
BFGS:    4 22:49:42     -204.555253        0.1488
BFGS:    5 22:49:43     -204.560096        0.1269
BFGS:    6 22:49:43     -204.562496        0.1228
BFGS:    7 22:49:43     -204.563509        0.1240
BFGS:    8 22:49:43     -204.566525        0.1233
BFGS:    9 22:49:43     -204.571824        0.1557
BFGS:   10 22:49:43     -204.579198        0.1891
BFGS:   11 22:49:43     -204.585772        0.1755
BFGS:   12 22:49:43     -204.589500        0.1781
BFGS:   13 22:49:43     -204.590283        0.1620
BFGS:   14 22:49:43     -204.591154        0.1391
BFGS:   15 22:49:43     -204.592607        0.1093
BFGS:   16 22:49:43     -204.595997        0.1440
BFGS:   17 22:49:43     -204.600263        0.1614
BFGS:   18 22:49:43     -204.604417        0.1369
BFGS:   19 22:49:43     -204.607655        0.0664
BFGS:   20 22:49:43     -204.608264        0.0153
BFGS:   21 22:49:43     -204.608317        0.0028
BFGS:   22 22:49:43     -204.608321        0.0002
BFGS:   23 22:49:43     -204.608321        0.0000
BFGS:   24 22:49:43     -204.608321        0.0000
BFGS:   25 22:49:43     -204.608321        0.0000
BFGS:   26 22:49:43     -204.608321        0.0000
Minimization converged after 26 steps.
Maximum force component: 1.3548913510360285e-09 eV/Angstrom
Maximum stress component: 3.147127017364124e-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]
 [2.81034788e-17 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]
 [0.00000000e+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 0.00000000e+00]
 [1.54569134e-16 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, -2.6935201488056995e-19, -6.83013485748588e-18], [-3.950482541901883, 6.842436476987912, -3.5919235333017017e-17], [-6.8268085264290446e-18, -1.795922655611165e-15, 7.977069182044093]])
forces =  [[-1.35489135e-09  4.58897639e-29  1.17248439e-27]
 [ 6.77445676e-10 -1.17337033e-09  6.15958440e-27]
 [ 6.77445676e-10  1.17337033e-09 -7.32892240e-27]
 [-1.35489135e-09  4.55898899e-29  1.17265919e-27]
 [ 6.77445676e-10 -1.17337033e-09  6.16098280e-27]
 [ 6.77445676e-10  1.17337033e-09 -7.32944680e-27]
 [-1.35489135e-09  4.58897639e-29  1.17056160e-27]
 [ 6.77445676e-10 -1.17337033e-09  6.15818600e-27]
 [ 6.77445676e-10  1.17337033e-09 -7.32994935e-27]
 [ 1.21463964e-09 -4.14083128e-29 -1.05023612e-27]
 [-6.07319818e-10  1.05190878e-09 -5.52217105e-27]
 [-6.07319818e-10 -1.05190878e-09  6.57207941e-27]
 [ 1.21463964e-09 -4.14083128e-29 -1.04993022e-27]
 [-6.07319818e-10  1.05190878e-09 -5.52197440e-27]
 [-6.07319818e-10 -1.05190878e-09  6.57225421e-27]
 [ 1.21463964e-09 -4.17081867e-29 -1.05010502e-27]
 [-6.07319818e-10  1.05190878e-09 -5.52188700e-27]
 [-6.07319818e-10 -1.05190878e-09  6.57181721e-27]
 [ 9.11236788e-10 -3.16647459e-29 -7.89133832e-28]
 [-4.55618394e-10  7.89154207e-10 -4.14334865e-27]
 [-4.55618394e-10 -7.89154207e-10  4.93073448e-27]
 [ 9.11236788e-10 -3.22644937e-29 -7.87735433e-28]
 [-4.55618394e-10  7.89154207e-10 -4.14072665e-27]
 [-4.55618394e-10 -7.89154207e-10  4.93038488e-27]
 [ 9.11236788e-10 -3.16647459e-29 -7.89133832e-28]
 [-4.55618394e-10  7.89154207e-10 -4.14334865e-27]
 [-4.55618394e-10 -7.89154207e-10  4.93082188e-27]]
stress =  [ 1.74235848e-11  1.74235848e-11  3.14712702e-11 -8.15784998e-27
 -4.20536867e-27 -6.19761021e-29]
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.