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: Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_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 16:16:28 -1596.404097 0.389743 BFGS: 1 16:16:29 -1596.840008 0.300700 BFGS: 2 16:16:30 -1597.463024 0.197158 BFGS: 3 16:16:31 -1597.629309 0.163013 BFGS: 4 16:16:32 -1597.731997 0.063681 BFGS: 5 16:16:32 -1597.743826 0.015600 BFGS: 6 16:16:33 -1597.744687 0.002142 BFGS: 7 16:16:33 -1597.744700 0.001698 BFGS: 8 16:16:34 -1597.744708 0.001451 BFGS: 9 16:16:34 -1597.744725 0.001168 BFGS: 10 16:16:35 -1597.744740 0.001182 BFGS: 11 16:16:36 -1597.744748 0.000904 BFGS: 12 16:16:37 -1597.744751 0.000754 BFGS: 13 16:16:38 -1597.744752 0.000467 BFGS: 14 16:16:38 -1597.744753 0.000182 BFGS: 15 16:16:39 -1597.744753 0.000139 BFGS: 16 16:16:41 -1597.744753 0.000090 BFGS: 17 16:16:42 -1597.744753 0.000058 BFGS: 18 16:16:44 -1597.744753 0.000021 BFGS: 19 16:16:45 -1597.744753 0.000007 BFGS: 20 16:16:46 -1597.744753 0.000001 BFGS: 21 16:16:48 -1597.744753 0.000000 BFGS: 22 16:16:49 -1597.744753 0.000000 BFGS: 23 16:16:51 -1597.744753 0.000000 BFGS: 24 16:16:52 -1597.744753 0.000000 BFGS: 25 16:16:54 -1597.744753 0.000000 Minimization converged after 25 steps. Maximum force component: 4.129423489520139e-09 eV/Angstrom Maximum stress component: 7.686135856624958e-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 4.78742882e-02 7.64345519e-01] [0.00000000e+00 9.52125712e-01 7.64345519e-01] [0.00000000e+00 4.78742882e-02 2.35654481e-01] [2.99390837e-37 9.52125712e-01 2.35654481e-01] [7.64345519e-01 1.00000000e+00 4.78742882e-02] [7.64345519e-01 1.00000000e+00 9.52125712e-01] [2.35654481e-01 1.00000000e+00 4.78742882e-02] [2.35654481e-01 1.00000000e+00 9.52125712e-01] [4.78742882e-02 7.64345519e-01 2.13915124e-38] [9.52125712e-01 7.64345519e-01 0.00000000e+00] [4.78742882e-02 2.35654481e-01 8.01913972e-38] [9.52125712e-01 2.35654481e-01 0.00000000e+00] [0.00000000e+00 5.47874288e-01 2.64345519e-01] [4.22884565e-36 4.52125712e-01 2.64345519e-01] [6.15696558e-36 5.47874288e-01 7.35654481e-01] [8.84216413e-36 4.52125712e-01 7.35654481e-01] [7.64345519e-01 5.00000000e-01 5.47874288e-01] [7.64345519e-01 5.00000000e-01 4.52125712e-01] [2.35654481e-01 5.00000000e-01 5.47874288e-01] [2.35654481e-01 5.00000000e-01 4.52125712e-01] [4.78742882e-02 2.64345519e-01 5.00000000e-01] [9.52125712e-01 2.64345519e-01 5.00000000e-01] [4.78742882e-02 7.35654481e-01 5.00000000e-01] [9.52125712e-01 7.35654481e-01 5.00000000e-01] [5.00000000e-01 4.78742882e-02 2.64345519e-01] [5.00000000e-01 9.52125712e-01 2.64345519e-01] [5.00000000e-01 4.78742882e-02 7.35654481e-01] [5.00000000e-01 9.52125712e-01 7.35654481e-01] [2.64345519e-01 1.00000000e+00 5.47874288e-01] [2.64345519e-01 1.00000000e+00 4.52125712e-01] [7.35654481e-01 1.00000000e+00 5.47874288e-01] [7.35654481e-01 1.00000000e+00 4.52125712e-01] [5.47874288e-01 7.64345519e-01 5.00000000e-01] [4.52125712e-01 7.64345519e-01 5.00000000e-01] [5.47874288e-01 2.35654481e-01 5.00000000e-01] [4.52125712e-01 2.35654481e-01 5.00000000e-01] [5.00000000e-01 5.47874288e-01 7.64345519e-01] [5.00000000e-01 4.52125712e-01 7.64345519e-01] [5.00000000e-01 5.47874288e-01 2.35654481e-01] [5.00000000e-01 4.52125712e-01 2.35654481e-01] [2.64345519e-01 5.00000000e-01 4.78742882e-02] [2.64345519e-01 5.00000000e-01 9.52125712e-01] [7.35654481e-01 5.00000000e-01 4.78742882e-02] [7.35654481e-01 5.00000000e-01 9.52125712e-01] [5.47874288e-01 2.64345519e-01 2.44703332e-39] [4.52125712e-01 2.64345519e-01 0.00000000e+00] [5.47874288e-01 7.35654481e-01 7.13472869e-38] [4.52125712e-01 7.35654481e-01 0.00000000e+00] [5.96758383e-01 7.94557552e-01 5.79096128e-01] [4.03241617e-01 2.05442448e-01 5.79096128e-01] [4.03241617e-01 7.94557552e-01 4.20903872e-01] [5.96758383e-01 2.05442448e-01 4.20903872e-01] [5.79096128e-01 5.96758383e-01 7.94557552e-01] [5.79096128e-01 4.03241617e-01 2.05442448e-01] [4.20903872e-01 4.03241617e-01 7.94557552e-01] [4.20903872e-01 5.96758383e-01 2.05442448e-01] [7.94557552e-01 5.79096128e-01 5.96758383e-01] [2.05442448e-01 5.79096128e-01 4.03241617e-01] [7.94557552e-01 4.20903872e-01 4.03241617e-01] [2.05442448e-01 4.20903872e-01 5.96758383e-01] [5.96758383e-01 2.94557552e-01 7.90961277e-02] [4.03241617e-01 7.05442448e-01 7.90961277e-02] [4.03241617e-01 2.94557552e-01 9.20903872e-01] [5.96758383e-01 7.05442448e-01 9.20903872e-01] [5.79096128e-01 9.67583835e-02 2.94557552e-01] [5.79096128e-01 9.03241617e-01 7.05442448e-01] [4.20903872e-01 9.03241617e-01 2.94557552e-01] [4.20903872e-01 9.67583835e-02 7.05442448e-01] [7.94557552e-01 7.90961277e-02 9.67583835e-02] [2.05442448e-01 7.90961277e-02 9.03241617e-01] [7.94557552e-01 9.20903872e-01 9.03241617e-01] [2.05442448e-01 9.20903872e-01 9.67583835e-02] [9.67583835e-02 7.94557552e-01 7.90961277e-02] [9.03241617e-01 2.05442448e-01 7.90961277e-02] [9.03241617e-01 7.94557552e-01 9.20903872e-01] [9.67583835e-02 2.05442448e-01 9.20903872e-01] [7.90961277e-02 5.96758383e-01 2.94557552e-01] [7.90961277e-02 4.03241617e-01 7.05442448e-01] [9.20903872e-01 4.03241617e-01 2.94557552e-01] [9.20903872e-01 5.96758383e-01 7.05442448e-01] [2.94557552e-01 5.79096128e-01 9.67583835e-02] [7.05442448e-01 5.79096128e-01 9.03241617e-01] [2.94557552e-01 4.20903872e-01 9.03241617e-01] [7.05442448e-01 4.20903872e-01 9.67583835e-02] [9.67583835e-02 2.94557552e-01 5.79096128e-01] [9.03241617e-01 7.05442448e-01 5.79096128e-01] [9.03241617e-01 2.94557552e-01 4.20903872e-01] [9.67583835e-02 7.05442448e-01 4.20903872e-01] [7.90961277e-02 9.67583835e-02 7.94557552e-01] [7.90961277e-02 9.03241617e-01 2.05442448e-01] [9.20903872e-01 9.03241617e-01 7.94557552e-01] [9.20903872e-01 9.67583835e-02 2.05442448e-01] [2.94557552e-01 7.90961277e-02 5.96758383e-01] [7.05442448e-01 7.90961277e-02 4.03241617e-01] [2.94557552e-01 9.20903872e-01 4.03241617e-01] [7.05442448e-01 9.20903872e-01 5.96758383e-01] [4.03241617e-01 2.05442448e-01 4.20903872e-01] [5.96758383e-01 7.94557552e-01 4.20903872e-01] [5.96758383e-01 2.05442448e-01 5.79096128e-01] [4.03241617e-01 7.94557552e-01 5.79096128e-01] [4.20903872e-01 4.03241617e-01 2.05442448e-01] [4.20903872e-01 5.96758383e-01 7.94557552e-01] [5.79096128e-01 5.96758383e-01 2.05442448e-01] [5.79096128e-01 4.03241617e-01 7.94557552e-01] [2.05442448e-01 4.20903872e-01 4.03241617e-01] [7.94557552e-01 4.20903872e-01 5.96758383e-01] [2.05442448e-01 5.79096128e-01 5.96758383e-01] [7.94557552e-01 5.79096128e-01 4.03241617e-01] [4.03241617e-01 7.05442448e-01 9.20903872e-01] [5.96758383e-01 2.94557552e-01 9.20903872e-01] [5.96758383e-01 7.05442448e-01 7.90961277e-02] [4.03241617e-01 2.94557552e-01 7.90961277e-02] [4.20903872e-01 9.03241617e-01 7.05442448e-01] [4.20903872e-01 9.67583835e-02 2.94557552e-01] [5.79096128e-01 9.67583835e-02 7.05442448e-01] [5.79096128e-01 9.03241617e-01 2.94557552e-01] [2.05442448e-01 9.20903872e-01 9.03241617e-01] [7.94557552e-01 9.20903872e-01 9.67583835e-02] [2.05442448e-01 7.90961277e-02 9.67583835e-02] [7.94557552e-01 7.90961277e-02 9.03241617e-01] [9.03241617e-01 2.05442448e-01 9.20903872e-01] [9.67583835e-02 7.94557552e-01 9.20903872e-01] [9.67583835e-02 2.05442448e-01 7.90961277e-02] [9.03241617e-01 7.94557552e-01 7.90961277e-02] [9.20903872e-01 4.03241617e-01 7.05442448e-01] [9.20903872e-01 5.96758383e-01 2.94557552e-01] [7.90961277e-02 5.96758383e-01 7.05442448e-01] [7.90961277e-02 4.03241617e-01 2.94557552e-01] [7.05442448e-01 4.20903872e-01 9.03241617e-01] [2.94557552e-01 4.20903872e-01 9.67583835e-02] [7.05442448e-01 5.79096128e-01 9.67583835e-02] [2.94557552e-01 5.79096128e-01 9.03241617e-01] [9.03241617e-01 7.05442448e-01 4.20903872e-01] [9.67583835e-02 2.94557552e-01 4.20903872e-01] [9.67583835e-02 7.05442448e-01 5.79096128e-01] [9.03241617e-01 2.94557552e-01 5.79096128e-01] [9.20903872e-01 9.03241617e-01 2.05442448e-01] [9.20903872e-01 9.67583835e-02 7.94557552e-01] [7.90961277e-02 9.67583835e-02 2.05442448e-01] [7.90961277e-02 9.03241617e-01 7.94557552e-01] [7.05442448e-01 9.20903872e-01 4.03241617e-01] [2.94557552e-01 9.20903872e-01 5.96758383e-01] [7.05442448e-01 7.90961277e-02 5.96758383e-01] [2.94557552e-01 7.90961277e-02 4.03241617e-01] [6.75854511e-01 3.43441647e-01 4.88840953e-02] [3.24145489e-01 6.56558353e-01 4.88840953e-02] [3.24145489e-01 3.43441647e-01 9.51115905e-01] [6.75854511e-01 6.56558353e-01 9.51115905e-01] [4.88840953e-02 6.75854511e-01 3.43441647e-01] [4.88840953e-02 3.24145489e-01 6.56558353e-01] [9.51115905e-01 3.24145489e-01 3.43441647e-01] [9.51115905e-01 6.75854511e-01 6.56558353e-01] [3.43441647e-01 4.88840953e-02 6.75854511e-01] [6.56558353e-01 4.88840953e-02 3.24145489e-01] [3.43441647e-01 9.51115905e-01 3.24145489e-01] [6.56558353e-01 9.51115905e-01 6.75854511e-01] [6.75854511e-01 8.43441647e-01 5.48884095e-01] [3.24145489e-01 1.56558353e-01 5.48884095e-01] [3.24145489e-01 8.43441647e-01 4.51115905e-01] [6.75854511e-01 1.56558353e-01 4.51115905e-01] [4.88840953e-02 1.75854511e-01 8.43441647e-01] [4.88840953e-02 8.24145489e-01 1.56558353e-01] [9.51115905e-01 8.24145489e-01 8.43441647e-01] [9.51115905e-01 1.75854511e-01 1.56558353e-01] [3.43441647e-01 5.48884095e-01 1.75854511e-01] [6.56558353e-01 5.48884095e-01 8.24145489e-01] [3.43441647e-01 4.51115905e-01 8.24145489e-01] [6.56558353e-01 4.51115905e-01 1.75854511e-01] [1.75854511e-01 3.43441647e-01 5.48884095e-01] [8.24145489e-01 6.56558353e-01 5.48884095e-01] [8.24145489e-01 3.43441647e-01 4.51115905e-01] [1.75854511e-01 6.56558353e-01 4.51115905e-01] [5.48884095e-01 6.75854511e-01 8.43441647e-01] [5.48884095e-01 3.24145489e-01 1.56558353e-01] [4.51115905e-01 3.24145489e-01 8.43441647e-01] [4.51115905e-01 6.75854511e-01 1.56558353e-01] [8.43441647e-01 4.88840953e-02 1.75854511e-01] [1.56558353e-01 4.88840953e-02 8.24145489e-01] [8.43441647e-01 9.51115905e-01 8.24145489e-01] [1.56558353e-01 9.51115905e-01 1.75854511e-01] [1.75854511e-01 8.43441647e-01 4.88840953e-02] 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1.99126191e-09] [-1.99126191e-09 2.17343912e-09 1.04636892e-09] [-1.99126191e-09 -2.17343912e-09 -1.04636892e-09] [ 1.99126191e-09 -2.17343912e-09 1.04636892e-09] [ 1.99126191e-09 2.17343912e-09 -1.04636892e-09] [ 1.04636892e-09 -1.99126191e-09 2.17343912e-09] [-1.04636892e-09 -1.99126191e-09 -2.17343912e-09] [ 1.04636892e-09 1.99126191e-09 -2.17343912e-09] [-1.04636892e-09 1.99126191e-09 2.17343912e-09] [-2.17343912e-09 -1.04636892e-09 1.99126191e-09] [ 2.17343912e-09 1.04636892e-09 1.99126191e-09] [ 2.17343912e-09 -1.04636892e-09 -1.99126191e-09] [-2.17343912e-09 1.04636892e-09 -1.99126191e-09] [ 1.99126191e-09 -2.17343912e-09 -1.04636892e-09] [ 1.99126191e-09 2.17343912e-09 1.04636892e-09] [-1.99126191e-09 2.17343912e-09 -1.04636892e-09] [-1.99126191e-09 -2.17343912e-09 1.04636892e-09] [-1.04636892e-09 1.99126191e-09 -2.17343912e-09] [ 1.04636892e-09 1.99126191e-09 2.17343912e-09] [-1.04636892e-09 -1.99126191e-09 2.17343912e-09] [ 1.04636892e-09 -1.99126191e-09 -2.17343912e-09] [-2.17343912e-09 -1.04636892e-09 1.99126191e-09] [ 2.17343912e-09 1.04636892e-09 1.99126191e-09] [ 2.17343912e-09 -1.04636892e-09 -1.99126191e-09] [-2.17343912e-09 1.04636892e-09 -1.99126191e-09] [ 1.99126191e-09 -2.17343912e-09 -1.04636892e-09] [ 1.99126191e-09 2.17343912e-09 1.04636892e-09] [-1.99126191e-09 2.17343912e-09 -1.04636892e-09] [-1.99126191e-09 -2.17343912e-09 1.04636892e-09] [-1.04636892e-09 1.99126191e-09 -2.17343912e-09] [ 1.04636892e-09 1.99126191e-09 2.17343912e-09] [-1.04636892e-09 -1.99126191e-09 2.17343912e-09] [ 1.04636892e-09 -1.99126191e-09 -2.17343912e-09] [-2.17343912e-09 -1.04636892e-09 1.99126191e-09] [ 2.17343912e-09 1.04636892e-09 1.99126191e-09] [ 2.17343912e-09 -1.04636892e-09 -1.99126191e-09] [-2.17343912e-09 1.04636892e-09 -1.99126191e-09] [ 1.99126191e-09 -2.17343912e-09 -1.04636892e-09] [ 1.99126191e-09 2.17343912e-09 1.04636892e-09] [-1.99126191e-09 2.17343912e-09 -1.04636892e-09] [-1.99126191e-09 -2.17343912e-09 1.04636892e-09] [-1.04636892e-09 1.99126191e-09 -2.17343912e-09] [ 1.04636892e-09 1.99126191e-09 2.17343912e-09] [-1.04636892e-09 -1.99126191e-09 2.17343912e-09] [ 1.04636892e-09 -1.99126191e-09 -2.17343912e-09] [-2.17343912e-09 -1.04636892e-09 1.99126191e-09] [ 2.17343912e-09 1.04636892e-09 1.99126191e-09] [ 2.17343912e-09 -1.04636892e-09 -1.99126191e-09] [-2.17343912e-09 1.04636892e-09 -1.99126191e-09] [ 1.99126191e-09 -2.17343912e-09 -1.04636892e-09] [ 1.99126191e-09 2.17343912e-09 1.04636892e-09] [-1.99126191e-09 2.17343912e-09 -1.04636892e-09] [-1.99126191e-09 -2.17343912e-09 1.04636892e-09] [-1.04636892e-09 1.99126191e-09 -2.17343912e-09] [ 1.04636892e-09 1.99126191e-09 2.17343912e-09] [-1.04636892e-09 -1.99126191e-09 2.17343912e-09] [ 1.04636892e-09 -1.99126191e-09 -2.17343912e-09]] stress = [ 7.68613586e-11 7.68613586e-11 7.68613586e-11 0.00000000e+00 0.00000000e+00 -5.91803015e-34] energy per atom = -6.657269804619932 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0