element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tP48_125_ijlm_n
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.3665', '0.35354385', '0.8757753', '0.93750359', '0.49806266', '0.40337147', '0.86804411', '0.64494387', '0.52187962', '0.26016419']
model name:
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'O', 'Si']
representative atom coordinates = [[0.6257753 0.6257753 0. ]
[0.68750359 0.68750359 0.5 ]
[0.24806266 0. 0.5 ]
[0.65337147 0.15337147 0.86804411]
[0.39494387 0.27187962 0.26016419]]
spacegroup = 125
cell = [[12.3665, 0, 0], [0, 12.3665, 0], [0, 0, 4.3721]]
=========================================
Step Time Energy fmax
BFGS: 0 15:42:52 -298.212223 6.4067
BFGS: 1 15:42:53 -303.583236 3.0244
BFGS: 2 15:42:54 -305.817375 1.6326
BFGS: 3 15:42:55 -306.255032 0.6828
BFGS: 4 15:42:55 -306.382928 0.5590
BFGS: 5 15:42:57 -306.499841 0.2551
BFGS: 6 15:42:57 -306.520612 0.1782
BFGS: 7 15:42:58 -306.533059 0.1740
BFGS: 8 15:42:58 -306.544089 0.1566
BFGS: 9 15:43:00 -306.552055 0.1379
BFGS: 10 15:43:02 -306.557635 0.1281
BFGS: 11 15:43:03 -306.564808 0.1241
BFGS: 12 15:43:06 -306.576153 0.1539
BFGS: 13 15:43:08 -306.591522 0.1634
BFGS: 14 15:43:11 -306.605512 0.1523
BFGS: 15 15:43:15 -306.614435 0.1596
BFGS: 16 15:43:17 -306.621935 0.1600
BFGS: 17 15:43:18 -306.629983 0.1562
BFGS: 18 15:43:20 -306.642285 0.1704
BFGS: 19 15:43:23 -306.658816 0.1816
BFGS: 20 15:43:26 -306.679233 0.1904
BFGS: 21 15:43:28 -306.702690 0.1982
BFGS: 22 15:43:29 -306.727719 0.2058
BFGS: 23 15:43:32 -306.751838 0.2132
BFGS: 24 15:43:35 -306.773431 0.2198
BFGS: 25 15:43:37 -306.791108 0.2222
BFGS: 26 15:43:39 -306.805522 0.2114
BFGS: 27 15:43:40 -306.817564 0.1782
BFGS: 28 15:43:42 -306.832211 0.1067
BFGS: 29 15:43:43 -306.837438 0.0615
BFGS: 30 15:43:46 -306.838649 0.0598
BFGS: 31 15:43:47 -306.839108 0.0596
BFGS: 32 15:43:49 -306.839805 0.0599
BFGS: 33 15:43:50 -306.840560 0.0606
BFGS: 34 15:43:51 -306.841128 0.0610
BFGS: 35 15:43:52 -306.841501 0.0605
BFGS: 36 15:43:52 -306.841980 0.0585
BFGS: 37 15:43:55 -306.842948 0.0533
BFGS: 38 15:43:56 -306.844718 0.0744
BFGS: 39 15:43:57 -306.846930 0.0738
BFGS: 40 15:43:59 -306.848308 0.0389
BFGS: 41 15:43:59 -306.848625 0.0116
BFGS: 42 15:44:01 -306.848653 0.0130
BFGS: 43 15:44:03 -306.848661 0.0137
BFGS: 44 15:44:04 -306.848692 0.0150
BFGS: 45 15:44:06 -306.848759 0.0168
BFGS: 46 15:44:07 -306.848937 0.0194
BFGS: 47 15:44:08 -306.849343 0.0253
BFGS: 48 15:44:10 -306.850074 0.0325
BFGS: 49 15:44:11 -306.850738 0.0321
BFGS: 50 15:44:12 -306.851356 0.0270
BFGS: 51 15:44:14 -306.851858 0.0182
BFGS: 52 15:44:15 -306.852145 0.0060
BFGS: 53 15:44:17 -306.852170 0.0008
BFGS: 54 15:44:18 -306.852171 0.0001
BFGS: 55 15:44:19 -306.852172 0.0000
BFGS: 56 15:44:20 -306.852172 0.0000
BFGS: 57 15:44:22 -306.852172 0.0000
BFGS: 58 15:44:24 -306.852172 0.0000
BFGS: 59 15:44:25 -306.852172 0.0000
BFGS: 60 15:44:26 -306.852172 0.0000
Minimization converged after 60 steps.
Maximum force component: 1.6124042812731836e-09 eV/Angstrom
Maximum stress component: 7.075234453426085e-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 = [[6.34360369e-01 6.34360369e-01 0.00000000e+00]
[3.65639631e-01 3.65639631e-01 5.26429259e-35]
[3.65639631e-01 6.34360369e-01 1.24680614e-35]
[6.34360369e-01 3.65639631e-01 1.21217264e-35]
[8.65639631e-01 8.65639631e-01 1.40612026e-34]
[1.34360369e-01 1.34360369e-01 0.00000000e+00]
[1.34360369e-01 8.65639631e-01 0.00000000e+00]
[8.65639631e-01 1.34360369e-01 0.00000000e+00]
[6.93448118e-01 6.93448118e-01 5.00000000e-01]
[3.06551882e-01 3.06551882e-01 5.00000000e-01]
[3.06551882e-01 6.93448118e-01 5.00000000e-01]
[6.93448118e-01 3.06551882e-01 5.00000000e-01]
[8.06551882e-01 8.06551882e-01 5.00000000e-01]
[1.93448118e-01 1.93448118e-01 5.00000000e-01]
[1.93448118e-01 8.06551882e-01 5.00000000e-01]
[8.06551882e-01 1.93448118e-01 5.00000000e-01]
[2.12225930e-01 0.00000000e+00 5.00000000e-01]
[7.87774070e-01 1.00161533e-32 5.00000000e-01]
[0.00000000e+00 2.12225930e-01 5.00000000e-01]
[0.00000000e+00 7.87774070e-01 5.00000000e-01]
[2.87774070e-01 5.00000000e-01 5.00000000e-01]
[7.12225930e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 2.87774070e-01 5.00000000e-01]
[5.00000000e-01 7.12225930e-01 5.00000000e-01]
[6.56474036e-01 1.56474036e-01 8.09216503e-01]
[3.43525964e-01 8.43525964e-01 8.09216503e-01]
[8.43525964e-01 6.56474036e-01 8.09216503e-01]
[1.56474036e-01 3.43525964e-01 8.09216503e-01]
[3.43525964e-01 1.56474036e-01 1.90783497e-01]
[6.56474036e-01 8.43525964e-01 1.90783497e-01]
[1.56474036e-01 6.56474036e-01 1.90783497e-01]
[8.43525964e-01 3.43525964e-01 1.90783497e-01]
[3.98777339e-01 2.73091339e-01 2.56702233e-01]
[6.01222661e-01 7.26908661e-01 2.56702233e-01]
[7.26908661e-01 3.98777339e-01 2.56702233e-01]
[2.73091339e-01 6.01222661e-01 2.56702233e-01]
[6.01222661e-01 2.73091339e-01 7.43297767e-01]
[3.98777339e-01 7.26908661e-01 7.43297767e-01]
[2.73091339e-01 3.98777339e-01 7.43297767e-01]
[7.26908661e-01 6.01222661e-01 7.43297767e-01]
[1.01222661e-01 2.26908661e-01 7.43297767e-01]
[8.98777339e-01 7.73091339e-01 7.43297767e-01]
[7.73091339e-01 1.01222661e-01 7.43297767e-01]
[2.26908661e-01 8.98777339e-01 7.43297767e-01]
[8.98777339e-01 2.26908661e-01 2.56702233e-01]
[1.01222661e-01 7.73091339e-01 2.56702233e-01]
[2.26908661e-01 1.01222661e-01 2.56702233e-01]
[7.73091339e-01 8.98777339e-01 2.56702233e-01]]
cellpar = Cell([[12.58608451097306, 1.4375418448443676e-35, -6.297457324834724e-39], [7.026125602536324e-36, 12.586084510973059, -2.6308187555936176e-20], [1.2080693825685508e-37, -9.406969159235942e-21, 4.344442806970834]])
forces = [[-1.61240428e-09 -1.61240428e-09 6.79750507e-30]
[ 1.61240428e-09 1.61240428e-09 -4.22713426e-30]
[ 1.61240428e-09 -1.61240428e-09 -1.77039764e-30]
[-1.61240428e-09 1.61240428e-09 -1.65676344e-30]
[ 1.61240428e-09 1.61240428e-09 -1.02246662e-29]
[-1.61240428e-09 -1.61240428e-09 8.51108561e-30]
[-1.61240428e-09 1.61240428e-09 -1.65676344e-30]
[ 1.61240428e-09 -1.61240428e-09 1.01417074e-30]
[ 5.44635780e-10 5.44635780e-10 -2.81640051e-31]
[-5.44635780e-10 -5.44635780e-10 7.10035187e-31]
[-5.44635780e-10 5.44635780e-10 -1.13843032e-30]
[ 5.44635780e-10 -5.44635780e-10 3.70880114e-30]
[-5.44635780e-10 -5.44635780e-10 1.74541267e-31]
[ 5.44635780e-10 5.44635780e-10 1.00354536e-30]
[ 5.44635780e-10 -5.44635780e-10 7.10035187e-31]
[-5.44635780e-10 5.44635780e-10 5.75150220e-31]
[-1.54878853e-09 -1.24108375e-30 7.77531754e-49]
[ 1.54878853e-09 -2.48216751e-30 -7.69749191e-49]
[ 3.72325126e-30 -1.54878853e-09 4.95095109e-30]
[ 1.37682729e-30 1.54878853e-09 -2.11283331e-30]
[ 1.54878853e-09 6.20541876e-31 -7.76234660e-49]
[-1.54878853e-09 2.48216751e-30 7.69749191e-49]
[-1.24108375e-30 1.54878853e-09 -4.95095109e-30]
[-1.24108375e-30 -1.54878853e-09 1.52379000e-30]
[-7.73383308e-10 -7.73383308e-10 4.11725241e-10]
[ 7.73383308e-10 7.73383308e-10 4.11725241e-10]
[ 7.73383308e-10 -7.73383308e-10 4.11725241e-10]
[-7.73383308e-10 7.73383308e-10 4.11725241e-10]
[ 7.73383308e-10 -7.73383308e-10 -4.11725241e-10]
[-7.73383308e-10 7.73383308e-10 -4.11725241e-10]
[-7.73383308e-10 -7.73383308e-10 -4.11725241e-10]
[ 7.73383308e-10 7.73383308e-10 -4.11725241e-10]
[-5.27415117e-11 -1.39019481e-09 -3.12108774e-10]
[ 5.27415117e-11 1.39019481e-09 -3.12108774e-10]
[ 1.39019481e-09 -5.27415117e-11 -3.12108774e-10]
[-1.39019481e-09 5.27415117e-11 -3.12108774e-10]
[ 5.27415117e-11 -1.39019481e-09 3.12108774e-10]
[-5.27415117e-11 1.39019481e-09 3.12108774e-10]
[-1.39019481e-09 -5.27415117e-11 3.12108774e-10]
[ 1.39019481e-09 5.27415117e-11 3.12108774e-10]
[ 5.27415117e-11 1.39019481e-09 3.12108774e-10]
[-5.27415117e-11 -1.39019481e-09 3.12108774e-10]
[-1.39019481e-09 5.27415117e-11 3.12108774e-10]
[ 1.39019481e-09 -5.27415117e-11 3.12108774e-10]
[-5.27415117e-11 1.39019481e-09 -3.12108774e-10]
[ 5.27415117e-11 -1.39019481e-09 -3.12108774e-10]
[ 1.39019481e-09 5.27415117e-11 -3.12108774e-10]
[-1.39019481e-09 -5.27415117e-11 -3.12108774e-10]]
stress = [-7.07523445e-11 -7.07523445e-11 -4.16126884e-11 1.64893010e-29
1.82955680e-48 7.41547616e-64]
energy per atom = -6.39275357567882
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0