element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF96_227_cf_e Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.289', '0.060414581', '0.2479451'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.8770549 0. 0. ] [0.18541458 0.18541458 0.18541458]] spacegroup = 227 cell = [[15.289, 0, 0], [0, 15.289, 0], [0, 0, 15.289]] ========================================= Step Time Energy fmax BFGS: 0 11:45:46 -1798.159070 5.0973 BFGS: 1 11:45:46 -1811.217574 2.5201 BFGS: 2 11:45:46 -1814.559767 0.5804 BFGS: 3 11:45:46 -1814.663050 0.3711 BFGS: 4 11:45:47 -1814.670317 0.3676 BFGS: 5 11:45:47 -1814.695875 0.3536 BFGS: 6 11:45:47 -1814.732572 0.3474 BFGS: 7 11:45:47 -1814.770688 0.4264 BFGS: 8 11:45:48 -1814.810277 0.4694 BFGS: 9 11:45:49 -1814.822963 0.4900 BFGS: 10 11:45:49 -1814.863534 0.4954 BFGS: 11 11:45:49 -1814.903645 0.4894 BFGS: 12 11:45:49 -1814.943002 0.4749 BFGS: 13 11:45:49 -1814.980186 0.4541 BFGS: 14 11:45:50 -1815.015521 0.4287 BFGS: 15 11:45:50 -1815.049118 0.3997 BFGS: 16 11:45:50 -1815.079505 0.3682 BFGS: 17 11:45:50 -1815.107518 0.3347 BFGS: 18 11:45:50 -1815.133183 0.2998 BFGS: 19 11:45:51 -1815.155331 0.2638 BFGS: 20 11:45:51 -1815.174483 0.2270 BFGS: 21 11:45:51 -1815.191094 0.1896 BFGS: 22 11:45:51 -1815.204879 0.1517 BFGS: 23 11:45:51 -1815.215031 0.1135 BFGS: 24 11:45:51 -1815.222129 0.0751 BFGS: 25 11:45:52 -1815.226915 0.0364 BFGS: 26 11:45:52 -1815.227925 0.0001 BFGS: 27 11:45:52 -1815.227918 0.0001 BFGS: 28 11:45:52 -1815.227984 0.0000 BFGS: 29 11:45:52 -1815.227968 0.0000 BFGS: 30 11:45:52 -1815.227897 0.0000 BFGS: 31 11:45:52 -1815.227907 0.0000 BFGS: 32 11:45:53 -1815.227907 0.0000 BFGS: 33 11:45:53 -1815.227907 0.0000 Minimization converged after 33 steps. Maximum force component: 3.4096475116199302e-09 eV/Angstrom Maximum stress component: 1.696282101018023e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [8.85071723e-01 5.80926431e-17 5.80926431e-17] [1.14928277e-01 5.00000000e-01 5.00000000e-01] [6.14928277e-01 5.00000000e-01 5.80926431e-17] [3.85071723e-01 5.80926431e-17 5.00000000e-01] [3.20953879e-33 8.85071723e-01 5.80926431e-17] [5.00000000e-01 1.14928277e-01 5.00000000e-01] [4.49516367e-34 6.14928277e-01 5.00000000e-01] [5.00000000e-01 3.85071723e-01 5.80926431e-17] [1.34783047e-33 5.80926431e-17 8.85071723e-01] [5.00000000e-01 5.00000000e-01 1.14928277e-01] [5.00000000e-01 5.80926431e-17 6.14928277e-01] [7.63837820e-33 5.00000000e-01 3.85071723e-01] [7.50000000e-01 1.35071723e-01 7.50000000e-01] [2.50000000e-01 3.64928277e-01 2.50000000e-01] [2.50000000e-01 8.64928277e-01 7.50000000e-01] [7.50000000e-01 6.35071723e-01 2.50000000e-01] [6.35071723e-01 2.50000000e-01 7.50000000e-01] [8.64928277e-01 7.50000000e-01 2.50000000e-01] [3.64928277e-01 2.50000000e-01 2.50000000e-01] [1.35071723e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 8.64928277e-01] [2.50000000e-01 7.50000000e-01 6.35071723e-01] [7.50000000e-01 7.50000000e-01 1.35071723e-01] [2.50000000e-01 2.50000000e-01 3.64928277e-01] [6.35071723e-01 7.50000000e-01 2.50000000e-01] [8.64928277e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.35071723e-01 7.50000000e-01] [7.50000000e-01 8.64928277e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.35071723e-01] [2.50000000e-01 7.50000000e-01 8.64928277e-01] [0.00000000e+00 3.85071723e-01 5.00000000e-01] [5.00000000e-01 6.14928277e-01 5.80926431e-17] [6.14928277e-01 5.80926431e-17 5.00000000e-01] [3.85071723e-01 5.00000000e-01 5.80926431e-17] [5.00000000e-01 5.80926431e-17 3.85071723e-01] [0.00000000e+00 5.00000000e-01 6.14928277e-01] [8.85071723e-01 5.00000000e-01 5.00000000e-01] [1.14928277e-01 5.80926431e-17 5.80926431e-17] [1.99009554e-33 1.14928277e-01 5.80926431e-17] [5.00000000e-01 8.85071723e-01 5.00000000e-01] [3.64928277e-01 7.50000000e-01 7.50000000e-01] [1.35071723e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 3.64928277e-01] [2.50000000e-01 2.50000000e-01 1.35071723e-01] [2.50000000e-01 1.35071723e-01 2.50000000e-01] [7.50000000e-01 3.64928277e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 8.85071723e-01] [4.10848572e-33 5.80926431e-17 1.14928277e-01] [1.83761727e-01 1.83761727e-01 1.83761727e-01] [8.16238273e-01 3.16238273e-01 6.83761727e-01] [3.16238273e-01 6.83761727e-01 8.16238273e-01] [6.83761727e-01 8.16238273e-01 3.16238273e-01] [9.33761727e-01 4.33761727e-01 5.66238273e-01] [6.62382730e-02 6.62382730e-02 6.62382730e-02] [4.33761727e-01 5.66238273e-01 9.33761727e-01] [5.66238273e-01 9.33761727e-01 4.33761727e-01] [4.33761727e-01 9.33761727e-01 5.66238273e-01] [9.33761727e-01 5.66238273e-01 4.33761727e-01] [5.66238273e-01 4.33761727e-01 9.33761727e-01] [3.16238273e-01 8.16238273e-01 6.83761727e-01] [8.16238273e-01 6.83761727e-01 3.16238273e-01] [6.83761727e-01 3.16238273e-01 8.16238273e-01] [1.83761727e-01 6.83761727e-01 6.83761727e-01] [8.16238273e-01 8.16238273e-01 1.83761727e-01] [3.16238273e-01 1.83761727e-01 3.16238273e-01] [9.33761727e-01 9.33761727e-01 6.62382730e-02] [6.62382730e-02 5.66238273e-01 5.66238273e-01] [4.33761727e-01 6.62382730e-02 4.33761727e-01] [4.33761727e-01 4.33761727e-01 6.62382730e-02] [9.33761727e-01 6.62382730e-02 9.33761727e-01] [3.16238273e-01 3.16238273e-01 1.83761727e-01] [8.16238273e-01 1.83761727e-01 8.16238273e-01] [6.83761727e-01 1.83761727e-01 6.83761727e-01] [1.83761727e-01 8.16238273e-01 8.16238273e-01] [5.66238273e-01 6.62382730e-02 5.66238273e-01] [6.62382730e-02 9.33761727e-01 9.33761727e-01] [6.62382730e-02 4.33761727e-01 4.33761727e-01] [1.83761727e-01 3.16238273e-01 3.16238273e-01] [6.83761727e-01 6.83761727e-01 1.83761727e-01] [5.66238273e-01 5.66238273e-01 6.62382730e-02]] cellpar = Cell([[15.459575060860388, -5.781797160426491e-33, -1.2082908303970512e-32], [-3.961485159529132e-33, 15.459575060860388, -1.6240003630588417e-17], [1.4498823988411104e-32, -1.6240003630588448e-17, 15.459575060860388]]) forces = [[ 1.90553975e-30 2.03257573e-30 1.90553975e-30] [-3.81107949e-31 -1.95317824e-30 -1.71498577e-30] [ 1.31799832e-30 1.23860084e-30 5.28787280e-30] [-2.03257573e-30 -1.01628786e-30 -5.08143932e-30] [ 2.54071966e-30 -4.57329539e-30 -2.54071966e-31] [-2.54071966e-30 4.06515146e-30 -7.62215899e-31] [ 2.28664770e-30 1.01628786e-30 2.41368368e-30] [ 1.51562664e-63 1.52443180e-30 2.03257573e-30] [ 3.68404351e-30 -2.79479163e-30 -1.20684184e-30] [ 4.82736736e-30 2.54071966e-31 -2.54071966e-31] [-1.01628786e-30 -5.08143932e-31 -3.55700753e-30] [-5.58958326e-30 2.79479163e-30 -2.03257573e-30] [ 1.65146778e-30 1.90553975e-30 2.66775564e-30] [ 2.54071966e-31 -5.08143932e-31 1.01628786e-30] [-2.66775564e-30 -2.03257573e-30 -7.36808702e-30] [ 2.14388537e-63 1.39739581e-30 2.66775564e-30] [ 2.18113056e-09 1.14332385e-30 7.62215899e-31] [-2.18113056e-09 -3.17589958e-31 1.01628786e-30] [-2.18113056e-09 1.27035983e-30 4.76384937e-31] [ 2.18113056e-09 -1.01628786e-30 1.90553975e-30] [-8.97191631e-31 2.18113056e-09 -2.28895151e-27] [ 2.15961171e-30 -2.18113056e-09 2.29314370e-27] [-3.81107949e-31 -2.18113056e-09 2.29212741e-27] [ 7.62215899e-31 2.18113056e-09 -2.29225444e-27] [-2.54071966e-31 -2.29123816e-27 2.18113056e-09] [-6.35179915e-32 2.29022187e-27 -2.18113056e-09] [ 8.89251882e-31 2.29231796e-27 -2.18113056e-09] [ 2.15961171e-30 -2.29276259e-27 2.18113056e-09] [-6.35179915e-31 2.18113056e-09 -2.28857040e-27] [ 8.89251882e-31 -2.18113056e-09 2.29073001e-27] [ 2.09609372e-30 -2.18113056e-09 2.28891975e-27] [-2.54071966e-31 2.18113056e-09 -2.29098408e-27] [ 2.18113056e-09 7.62215899e-31 -1.52443180e-30] [-2.18113056e-09 2.41368368e-30 2.03257573e-30] [-2.18113056e-09 -1.52443180e-30 -5.08143932e-31] [ 2.18113056e-09 -1.94877416e-30 -1.33784770e-30] [-2.04558198e-42 2.29276259e-27 -2.18113056e-09] [ 1.23860084e-30 -2.29092057e-27 2.18113056e-09] [ 2.54071966e-31 -2.29174630e-27 2.18113056e-09] [-1.65146778e-30 2.29123816e-27 -2.18113056e-09] [ 2.18113056e-09 -4.44625941e-31 5.08143932e-31] [-2.18113056e-09 -2.54071966e-31 1.01628786e-30] [ 1.33387782e-30 2.18113056e-09 -2.29047594e-27] [ 1.21974393e-30 -2.18113056e-09 2.29288962e-27] [ 1.90553975e-31 -2.29219093e-27 2.18113056e-09] [-1.06392636e-30 2.29356053e-27 -2.18113056e-09] [-3.81107949e-31 2.18113056e-09 -2.28999162e-27] [-3.81107949e-31 -2.18113056e-09 2.28895151e-27] [-2.18113056e-09 -1.52443180e-30 -6.35179915e-32] [ 2.18113056e-09 -2.28664770e-30 -2.54071966e-31] [-9.52769873e-31 -2.29073001e-27 2.18113056e-09] [-2.06433473e-31 2.28996780e-27 -2.18113056e-09] [ 2.18113056e-09 8.89251882e-31 1.77850376e-30] [-2.18113056e-09 2.07227447e-30 -1.71498577e-30] [ 2.54071966e-31 -2.18113056e-09 2.29174630e-27] [-1.84202175e-30 2.18113056e-09 -2.29269907e-27] [-2.18113056e-09 5.08143932e-31 -3.27117656e-30] [ 2.18113056e-09 -1.27035983e-31 1.85790125e-30] [ 7.62215899e-31 2.28971372e-27 -2.18113056e-09] [-8.89251882e-31 -2.29212741e-27 2.18113056e-09] [ 6.35179915e-31 2.18113056e-09 -2.29174630e-27] [ 2.03257573e-30 -2.18113056e-09 2.28980900e-27] [ 1.07980586e-30 -2.29073001e-27 2.18113056e-09] [ 7.78095396e-31 2.29242118e-27 -2.18113056e-09] [-3.40964751e-09 -3.40964751e-09 -3.40964751e-09] [ 3.40964751e-09 3.40964751e-09 -3.40964751e-09] [ 3.40964751e-09 -3.40964751e-09 3.40964751e-09] [-3.40964751e-09 3.40964751e-09 3.40964751e-09] [-3.40964751e-09 -3.40964751e-09 3.40964751e-09] [ 3.40964751e-09 3.40964751e-09 3.40964751e-09] [-3.40964751e-09 3.40964751e-09 -3.40964751e-09] [ 3.40964751e-09 -3.40964751e-09 -3.40964751e-09] [-3.40964751e-09 -3.40964751e-09 3.40964751e-09] [-3.40964751e-09 3.40964751e-09 -3.40964751e-09] [ 3.40964751e-09 -3.40964751e-09 -3.40964751e-09] [ 3.40964751e-09 3.40964751e-09 -3.40964751e-09] [ 3.40964751e-09 -3.40964751e-09 3.40964751e-09] [-3.40964751e-09 3.40964751e-09 3.40964751e-09] [-3.40964751e-09 -3.40964751e-09 -3.40964751e-09] [ 3.40964751e-09 3.40964751e-09 -3.40964751e-09] [ 3.40964751e-09 -3.40964751e-09 3.40964751e-09] [-3.40964751e-09 -3.40964751e-09 3.40964751e-09] [ 3.40964751e-09 3.40964751e-09 3.40964751e-09] [-3.40964751e-09 3.40964751e-09 -3.40964751e-09] [-3.40964751e-09 -3.40964751e-09 3.40964751e-09] [-3.40964751e-09 3.40964751e-09 -3.40964751e-09] [ 3.40964751e-09 3.40964751e-09 -3.40964751e-09] [ 3.40964751e-09 -3.40964751e-09 3.40964751e-09] [-3.40964751e-09 -3.40964751e-09 -3.40964751e-09] [-3.40964751e-09 3.40964751e-09 3.40964751e-09] [ 3.40964751e-09 3.40964751e-09 3.40964751e-09] [ 3.40964751e-09 -3.40964751e-09 -3.40964751e-09] [ 3.40964751e-09 -3.40964751e-09 -3.40964751e-09] [-3.40964751e-09 3.40964751e-09 3.40964751e-09] [-3.40964751e-09 -3.40964751e-09 -3.40964751e-09] [ 3.40964751e-09 3.40964751e-09 3.40964751e-09]] stress = [ 1.69628210e-11 1.69628210e-11 1.69628210e-11 9.67709955e-28 -1.70305534e-60 -1.06483060e-61] energy per atom = -18.90862403536043 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0