element(s):
['C']
AFLOW prototype label:
A_cF240_202_h2i
Parameter names:
['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C']
representative atom coordinates = [[0. 0.04695135 0.76622863]
[0.59565647 0.79644753 0.57883118]
[0.67452263 0.34523288 0.0487199 ]]
spacegroup = 202
cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]]
=========================================
Step Time Energy fmax
BFGS: 0 15:01:57 -1633.901261 2.264698
BFGS: 1 15:01:57 -1639.579732 2.523018
BFGS: 2 15:01:57 -1650.176089 1.282396
BFGS: 3 15:01:58 -1657.632826 0.539342
BFGS: 4 15:01:58 -1660.048161 0.150017
BFGS: 5 15:01:59 -1660.075025 0.219690
BFGS: 6 15:02:00 -1660.087755 0.027483
BFGS: 7 15:02:01 -1660.088574 0.003120
BFGS: 8 15:02:02 -1660.088587 0.001526
BFGS: 9 15:02:03 -1660.088589 0.000605
BFGS: 10 15:02:05 -1660.088589 0.000400
BFGS: 11 15:02:07 -1660.088589 0.000269
BFGS: 12 15:02:08 -1660.088590 0.000137
BFGS: 13 15:02:10 -1660.088590 0.000096
BFGS: 14 15:02:11 -1660.088590 0.000061
BFGS: 15 15:02:13 -1660.088590 0.000028
BFGS: 16 15:02:15 -1660.088590 0.000015
BFGS: 17 15:02:16 -1660.088590 0.000008
BFGS: 18 15:02:18 -1660.088590 0.000002
BFGS: 19 15:02:19 -1660.088590 0.000001
BFGS: 20 15:02:20 -1660.088590 0.000000
BFGS: 21 15:02:21 -1660.088590 0.000000
BFGS: 22 15:02:22 -1660.088590 0.000000
BFGS: 23 15:02:24 -1660.088590 0.000000
Minimization converged after 23 steps.
Maximum force component: 5.679673103502972e-09 eV/Angstrom
Maximum stress component: 4.9995097647485915e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.00000000e+00 4.94609836e-02 7.57381630e-01]
[1.35509239e-35 9.50539016e-01 7.57381630e-01]
[1.81011529e-36 4.94609836e-02 2.42618370e-01]
[1.36581512e-35 9.50539016e-01 2.42618370e-01]
[7.57381630e-01 1.00000000e+00 4.94609836e-02]
[7.57381630e-01 1.00000000e+00 9.50539016e-01]
[2.42618370e-01 1.00000000e+00 4.94609836e-02]
[2.42618370e-01 1.00000000e+00 9.50539016e-01]
[4.94609836e-02 7.57381630e-01 0.00000000e+00]
[9.50539016e-01 7.57381630e-01 1.44817637e-35]
[4.94609836e-02 2.42618370e-01 2.10046434e-36]
[9.50539016e-01 2.42618370e-01 1.66293803e-35]
[0.00000000e+00 5.49460984e-01 2.57381630e-01]
[1.58623262e-35 4.50539016e-01 2.57381630e-01]
[2.39354028e-36 5.49460984e-01 7.42618370e-01]
[6.01191242e-36 4.50539016e-01 7.42618370e-01]
[7.57381630e-01 5.00000000e-01 5.49460984e-01]
[7.57381630e-01 5.00000000e-01 4.50539016e-01]
[2.42618370e-01 5.00000000e-01 5.49460984e-01]
[2.42618370e-01 5.00000000e-01 4.50539016e-01]
[4.94609836e-02 2.57381630e-01 5.00000000e-01]
[9.50539016e-01 2.57381630e-01 5.00000000e-01]
[4.94609836e-02 7.42618370e-01 5.00000000e-01]
[9.50539016e-01 7.42618370e-01 5.00000000e-01]
[5.00000000e-01 4.94609836e-02 2.57381630e-01]
[5.00000000e-01 9.50539016e-01 2.57381630e-01]
[5.00000000e-01 4.94609836e-02 7.42618370e-01]
[5.00000000e-01 9.50539016e-01 7.42618370e-01]
[2.57381630e-01 1.00000000e+00 5.49460984e-01]
[2.57381630e-01 1.00000000e+00 4.50539016e-01]
[7.42618370e-01 1.00000000e+00 5.49460984e-01]
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[5.49460984e-01 7.57381630e-01 5.00000000e-01]
[4.50539016e-01 7.57381630e-01 5.00000000e-01]
[5.49460984e-01 2.42618370e-01 5.00000000e-01]
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[5.00000000e-01 5.49460984e-01 7.57381630e-01]
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[7.42618370e-01 5.00000000e-01 4.94609836e-02]
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[5.49460984e-01 2.57381630e-01 0.00000000e+00]
[4.50539016e-01 2.57381630e-01 1.29822737e-35]
[5.49460984e-01 7.42618370e-01 3.61114314e-35]
[4.50539016e-01 7.42618370e-01 1.55479432e-35]
[5.99703691e-01 7.88433331e-01 5.81294409e-01]
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[5.99703691e-01 2.11566669e-01 4.18705591e-01]
[5.81294409e-01 5.99703691e-01 7.88433331e-01]
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[2.11566669e-01 8.12944089e-02 9.00296309e-01]
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[2.11566669e-01 9.18705591e-01 9.97036914e-02]
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[1.80998100e-01 6.61323962e-01 4.49757292e-01]
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[1.80998100e-01 1.61323962e-01 9.49757292e-01]
[5.50242708e-01 1.80998100e-01 3.38676038e-01]
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[4.49757292e-01 1.80998100e-01 6.61323962e-01]
[8.38676038e-01 5.50242708e-01 6.80998100e-01]
[1.61323962e-01 5.50242708e-01 3.19001900e-01]
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[1.61323962e-01 4.49757292e-01 6.80998100e-01]
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[6.80998100e-01 3.38676038e-01 9.49757292e-01]
[6.80998100e-01 6.61323962e-01 5.02427078e-02]
[3.19001900e-01 3.38676038e-01 5.02427078e-02]
[9.49757292e-01 3.19001900e-01 6.61323962e-01]
[9.49757292e-01 6.80998100e-01 3.38676038e-01]
[5.02427078e-02 6.80998100e-01 6.61323962e-01]
[5.02427078e-02 3.19001900e-01 3.38676038e-01]
[6.61323962e-01 9.49757292e-01 3.19001900e-01]
[3.38676038e-01 9.49757292e-01 6.80998100e-01]
[6.61323962e-01 5.02427078e-02 6.80998100e-01]
[3.38676038e-01 5.02427078e-02 3.19001900e-01]
[3.19001900e-01 1.61323962e-01 4.49757292e-01]
[6.80998100e-01 8.38676038e-01 4.49757292e-01]
[6.80998100e-01 1.61323962e-01 5.50242708e-01]
[3.19001900e-01 8.38676038e-01 5.50242708e-01]
[9.49757292e-01 8.19001900e-01 1.61323962e-01]
[9.49757292e-01 1.80998100e-01 8.38676038e-01]
[5.02427078e-02 1.80998100e-01 1.61323962e-01]
[5.02427078e-02 8.19001900e-01 8.38676038e-01]
[6.61323962e-01 4.49757292e-01 8.19001900e-01]
[3.38676038e-01 4.49757292e-01 1.80998100e-01]
[6.61323962e-01 5.50242708e-01 1.80998100e-01]
[3.38676038e-01 5.50242708e-01 8.19001900e-01]
[8.19001900e-01 6.61323962e-01 4.49757292e-01]
[1.80998100e-01 3.38676038e-01 4.49757292e-01]
[1.80998100e-01 6.61323962e-01 5.50242708e-01]
[8.19001900e-01 3.38676038e-01 5.50242708e-01]
[4.49757292e-01 3.19001900e-01 1.61323962e-01]
[4.49757292e-01 6.80998100e-01 8.38676038e-01]
[5.50242708e-01 6.80998100e-01 1.61323962e-01]
[5.50242708e-01 3.19001900e-01 8.38676038e-01]
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[8.38676038e-01 9.49757292e-01 1.80998100e-01]
[1.61323962e-01 5.02427078e-02 1.80998100e-01]
[8.38676038e-01 5.02427078e-02 8.19001900e-01]
[8.19001900e-01 1.61323962e-01 9.49757292e-01]
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cellpar = Cell([[14.912996430691198, 3.773878876694952e-37, 0.0], [2.945494894208774e-36, 14.912996430691198, 0.0], [0.0, 0.0, 14.912996430691198]])
forces = [[-4.90178328e-31 -5.67967310e-09 -1.64332773e-09]
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[ 3.13853463e-09 2.61255909e-09 -1.81262779e-09]
[ 3.13853463e-09 -2.61255909e-09 1.81262779e-09]
[-1.81262779e-09 -3.13853463e-09 -2.61255909e-09]
[ 1.81262779e-09 -3.13853463e-09 2.61255909e-09]
[-1.81262779e-09 3.13853463e-09 2.61255909e-09]
[ 1.81262779e-09 3.13853463e-09 -2.61255909e-09]]
stress = [-4.99950976e-11 -4.99950976e-11 -4.99950976e-11 0.00000000e+00
0.00000000e+00 3.69487179e-34]
energy per atom = -6.917035789904699
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0