element(s): ['Al', 'Ca', 'O', 'Si'] AFLOW prototype label: A2B3C12D3_cI160_230_a_c_h_d Parameter names: ['a', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9655', '0.46199801', '0.955258', '0.15124291'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.125 0. 0.25 ] [0.96199801 0.455258 0.65124291] [0.375 0. 0.25 ]] spacegroup = 230 cell = [[11.9655, 0, 0], [0, 11.9655, 0], [0, 0, 11.9655]] ========================================= Step Time Energy fmax BFGS: 0 17:44:19 -2277.543463 2.803464 BFGS: 1 17:44:20 -2284.349613 0.732305 BFGS: 2 17:44:21 -2284.879197 0.211447 BFGS: 3 17:44:23 -2284.926886 0.113806 BFGS: 4 17:44:25 -2284.945302 0.020523 BFGS: 5 17:44:27 -2284.945691 0.017179 BFGS: 6 17:44:29 -2284.949087 0.006499 BFGS: 7 17:44:30 -2284.947131 0.006713 BFGS: 8 17:44:32 -2284.947040 0.006781 BFGS: 9 17:44:33 -2284.946981 0.006772 BFGS: 10 17:44:35 -2284.946990 0.006477 BFGS: 11 17:44:38 -2284.940814 0.006023 BFGS: 12 17:44:39 -2284.940765 0.006702 BFGS: 13 17:44:40 -2284.940793 0.004376 BFGS: 14 17:44:42 -2284.940771 0.001093 BFGS: 15 17:44:44 -2284.942434 0.000190 BFGS: 16 17:44:45 -2284.940676 0.000103 BFGS: 17 17:44:47 -2284.940742 0.000036 BFGS: 18 17:44:49 -2284.940805 0.000005 BFGS: 19 17:44:50 -2284.940732 0.000001 BFGS: 20 17:44:51 -2284.940733 0.000000 BFGS: 21 17:44:53 -2284.940769 0.000000 BFGS: 22 17:44:54 -2284.940731 0.000000 BFGS: 23 17:44:55 -2284.940683 0.000000 BFGS: 24 17:44:57 -2284.940748 0.000000 BFGS: 25 17:44:58 -2284.940744 0.000000 BFGS: 26 17:45:00 -2284.940732 0.000000 BFGS: 27 17:45:01 -2284.940726 0.000000 BFGS: 28 17:45:02 -2284.940716 0.000000 BFGS: 29 17:45:04 -2284.940727 0.000000 BFGS: 30 17:45:06 -2284.940752 0.000000 BFGS: 31 17:45:07 -2284.940737 0.000000 BFGS: 32 17:45:10 -2284.940737 0.000000 BFGS: 33 17:45:12 -2284.940734 0.000000 BFGS: 34 17:45:13 -2284.942453 0.000101 BFGS: 35 17:45:14 -2284.940713 0.000034 BFGS: 36 17:45:16 -2284.942444 0.000075 BFGS: 37 17:45:17 -2284.940710 0.000032 BFGS: 38 17:45:18 -2284.940729 0.000030 BFGS: 39 17:45:20 -2284.940745 0.000009 BFGS: 40 17:45:21 -2284.940674 0.000008 BFGS: 41 17:45:22 -2284.940727 0.000006 BFGS: 42 17:45:23 -2284.940788 0.000004 BFGS: 43 17:45:25 -2284.940748 0.000001 BFGS: 44 17:45:26 -2284.940743 0.000000 BFGS: 45 17:45:28 -2284.940745 0.000001 BFGS: 46 17:45:29 -2284.940733 0.000000 BFGS: 47 17:45:30 -2284.940680 0.000000 BFGS: 48 17:45:31 -2284.940746 0.000001 BFGS: 49 17:45:31 -2284.940736 0.000000 BFGS: 50 17:45:32 -2284.940735 0.000000 BFGS: 51 17:45:33 -2284.940734 0.000000 BFGS: 52 17:45:35 -2284.940734 0.000000 BFGS: 53 17:45:36 -2284.940734 0.000000 BFGS: 54 17:45:38 -2284.940734 0.000000 BFGS: 55 17:45:39 -2284.940734 0.000000 BFGS: 56 17:45:40 -2284.940734 0.000000 BFGS: 57 17:45:41 -2284.940734 0.000000 BFGS: 58 17:45:42 -2284.940733 0.000000 Minimization converged after 58 steps. Maximum force component: 1.706742265664144e-09 eV/Angstrom Maximum stress component: 8.099244188826951e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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', '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'] basis = [[4.96119554e-31 0.00000000e+00 0.00000000e+00] [5.00000000e-01 1.54816224e-31 5.00000000e-01] [8.11715274e-31 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.91896036e-31] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.66075047e-31 5.00000000e-01 0.00000000e+00] [5.00000000e-01 7.62668258e-32 5.16406016e-31] [6.70480411e-31 0.00000000e+00 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [1.25000000e-01 2.70666002e-31 2.50000000e-01] [3.75000000e-01 7.95023829e-31 7.50000000e-01] [8.75000000e-01 5.00000000e-01 2.50000000e-01] [6.25000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.25000000e-01 0.00000000e+00] [7.50000000e-01 3.75000000e-01 2.07473508e-31] [2.50000000e-01 8.75000000e-01 5.00000000e-01] [7.50000000e-01 6.25000000e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 1.25000000e-01] [7.76534880e-31 7.50000000e-01 3.75000000e-01] [5.00000000e-01 2.50000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [8.75000000e-01 0.00000000e+00 7.50000000e-01] [6.25000000e-01 0.00000000e+00 2.50000000e-01] [1.25000000e-01 5.00000000e-01 7.50000000e-01] [3.75000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.75000000e-01 4.74490692e-31] [2.50000000e-01 6.25000000e-01 0.00000000e+00] [7.50000000e-01 1.25000000e-01 5.00000000e-01] [2.50000000e-01 3.75000000e-01 5.00000000e-01] [3.13587597e-38 7.50000000e-01 8.75000000e-01] [0.00000000e+00 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 3.75000000e-01] [9.58013382e-01 4.57011124e-01 6.52770486e-01] [5.41986618e-01 5.42988876e-01 1.52770486e-01] [4.19866183e-02 9.57011124e-01 8.47229514e-01] [4.58013382e-01 4.29888764e-02 3.47229514e-01] [6.52770486e-01 9.58013382e-01 4.57011124e-01] [1.52770486e-01 5.41986618e-01 5.42988876e-01] [8.47229514e-01 4.19866183e-02 9.57011124e-01] [3.47229514e-01 4.58013382e-01 4.29888764e-02] [4.57011124e-01 6.52770486e-01 9.58013382e-01] [5.42988876e-01 1.52770486e-01 5.41986618e-01] [9.57011124e-01 8.47229514e-01 4.19866183e-02] [4.29888764e-02 3.47229514e-01 4.58013382e-01] [2.07011124e-01 2.08013382e-01 5.97229514e-01] [2.92988876e-01 7.91986618e-01 9.72295143e-02] [7.07011124e-01 2.91986618e-01 4.02770486e-01] [7.92988876e-01 7.08013382e-01 9.02770486e-01] [7.08013382e-01 9.02770486e-01 7.92988876e-01] [2.91986618e-01 4.02770486e-01 7.07011124e-01] [7.91986618e-01 9.72295143e-02 2.92988876e-01] [2.08013382e-01 5.97229514e-01 2.07011124e-01] [4.02770486e-01 7.07011124e-01 2.91986618e-01] [9.02770486e-01 7.92988876e-01 7.08013382e-01] [5.97229514e-01 2.07011124e-01 2.08013382e-01] [9.72295143e-02 2.92988876e-01 7.91986618e-01] [4.58013382e-01 9.57011124e-01 1.52770486e-01] [4.19866183e-02 4.29888764e-02 6.52770486e-01] [5.41986618e-01 4.57011124e-01 3.47229514e-01] [9.58013382e-01 5.42988876e-01 8.47229514e-01] [1.52770486e-01 4.58013382e-01 9.57011124e-01] [6.52770486e-01 4.19866183e-02 4.29888764e-02] [3.47229514e-01 5.41986618e-01 4.57011124e-01] [8.47229514e-01 9.58013382e-01 5.42988876e-01] [9.57011124e-01 1.52770486e-01 4.58013382e-01] [4.29888764e-02 6.52770486e-01 4.19866183e-02] [4.57011124e-01 3.47229514e-01 5.41986618e-01] [5.42988876e-01 8.47229514e-01 9.58013382e-01] [7.07011124e-01 7.08013382e-01 9.72295143e-02] [7.92988876e-01 2.91986618e-01 5.97229514e-01] [2.07011124e-01 7.91986618e-01 9.02770486e-01] [2.92988876e-01 2.08013382e-01 4.02770486e-01] [2.08013382e-01 4.02770486e-01 2.92988876e-01] [7.91986618e-01 9.02770486e-01 2.07011124e-01] [2.91986618e-01 5.97229514e-01 7.92988876e-01] [7.08013382e-01 9.72295143e-02 7.07011124e-01] [9.02770486e-01 2.07011124e-01 7.91986618e-01] [4.02770486e-01 2.92988876e-01 2.08013382e-01] [9.72295143e-02 7.07011124e-01 7.08013382e-01] [5.97229514e-01 7.92988876e-01 2.91986618e-01] [4.19866183e-02 5.42988876e-01 3.47229514e-01] [4.58013382e-01 4.57011124e-01 8.47229514e-01] [9.58013382e-01 4.29888764e-02 1.52770486e-01] [5.41986618e-01 9.57011124e-01 6.52770486e-01] [3.47229514e-01 4.19866183e-02 5.42988876e-01] [8.47229514e-01 4.58013382e-01 4.57011124e-01] [1.52770486e-01 9.58013382e-01 4.29888764e-02] [6.52770486e-01 5.41986618e-01 9.57011124e-01] [5.42988876e-01 3.47229514e-01 4.19866183e-02] [4.57011124e-01 8.47229514e-01 4.58013382e-01] [4.29888764e-02 1.52770486e-01 9.58013382e-01] [9.57011124e-01 6.52770486e-01 5.41986618e-01] [2.92988876e-01 2.91986618e-01 9.02770486e-01] [2.07011124e-01 7.08013382e-01 4.02770486e-01] [7.92988876e-01 2.08013382e-01 9.72295143e-02] [7.07011124e-01 7.91986618e-01 5.97229514e-01] [7.91986618e-01 5.97229514e-01 7.07011124e-01] [2.08013382e-01 9.72295143e-02 7.92988876e-01] [7.08013382e-01 4.02770486e-01 2.07011124e-01] [2.91986618e-01 9.02770486e-01 2.92988876e-01] [9.72295143e-02 7.92988876e-01 2.08013382e-01] [5.97229514e-01 7.07011124e-01 7.91986618e-01] [9.02770486e-01 2.92988876e-01 2.91986618e-01] [4.02770486e-01 2.07011124e-01 7.08013382e-01] [5.41986618e-01 4.29888764e-02 8.47229514e-01] [9.58013382e-01 9.57011124e-01 3.47229514e-01] [4.58013382e-01 5.42988876e-01 6.52770486e-01] [4.19866183e-02 4.57011124e-01 1.52770486e-01] [8.47229514e-01 5.41986618e-01 4.29888764e-02] [3.47229514e-01 9.58013382e-01 9.57011124e-01] [6.52770486e-01 4.58013382e-01 5.42988876e-01] [1.52770486e-01 4.19866183e-02 4.57011124e-01] [4.29888764e-02 8.47229514e-01 5.41986618e-01] [9.57011124e-01 3.47229514e-01 9.58013382e-01] [5.42988876e-01 6.52770486e-01 4.58013382e-01] [4.57011124e-01 1.52770486e-01 4.19866183e-02] [7.92988876e-01 7.91986618e-01 4.02770486e-01] [7.07011124e-01 2.08013382e-01 9.02770486e-01] [2.92988876e-01 7.08013382e-01 5.97229514e-01] [2.07011124e-01 2.91986618e-01 9.72295143e-02] [2.91986618e-01 9.72295143e-02 2.07011124e-01] [7.08013382e-01 5.97229514e-01 2.92988876e-01] [2.08013382e-01 9.02770486e-01 7.07011124e-01] [7.91986618e-01 4.02770486e-01 7.92988876e-01] [5.97229514e-01 2.92988876e-01 7.08013382e-01] [9.72295143e-02 2.07011124e-01 2.91986618e-01] [4.02770486e-01 7.92988876e-01 7.91986618e-01] [9.02770486e-01 7.07011124e-01 2.08013382e-01] [3.75000000e-01 1.41628992e-31 2.50000000e-01] [1.25000000e-01 5.67313564e-31 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 0.00000000e+00] [7.50000000e-01 1.25000000e-01 6.88958436e-31] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.53560866e-31 2.50000000e-01 3.75000000e-01] [1.35842322e-31 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 6.25000000e-01 8.00736491e-31] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 0.00000000e+00] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 0.00000000e+00 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 2.30665058e-31 7.50000000e-01] [0.00000000e+00 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [2.50884492e-31 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[11.967251406826362, 1.2547010423436442e-31, 1.6105571453527824e-31], [3.936917275752131e-32, 11.967251406826362, 4.4876591190442525e-21], [1.2367122189676392e-31, 4.4876591191194375e-21, 11.967251406826362]]) forces = [[-7.37538811e-32 -8.85046573e-31 -3.93354032e-31] [ 8.85046573e-31 -2.58135123e-52 -6.88369557e-31] [-4.67107913e-31 9.34215827e-31 4.17938659e-31] [ 1.96677016e-31 7.31392654e-31 -5.90031049e-31] [-7.86708065e-31 -9.83385081e-32 9.83385081e-32] [-1.96677016e-31 -4.42523286e-31 -9.83385081e-32] [ 4.91692541e-31 1.96677016e-31 -7.86708065e-31] [-3.93354032e-31 -4.42523286e-31 4.91692541e-31] [-7.37538811e-31 1.22923135e-31 4.60955577e-53] [-7.86708065e-31 -5.40861795e-31 -3.93354032e-31] [-4.91692541e-31 -1.52424688e-30 -2.45846270e-32] [-6.88369557e-31 -6.88369557e-31 -7.86708065e-31] [ 7.86708065e-31 5.40861795e-31 7.86708065e-31] [-3.93354032e-31 -7.86708065e-31 -2.95015524e-31] [ 3.93354032e-31 -1.32756986e-30 7.86708065e-31] [ 7.86708065e-31 4.91692541e-31 -3.93354032e-31] [ 6.33541014e-22 -1.96677016e-31 9.83385081e-32] [-4.22360676e-22 2.45846270e-31 -9.83385081e-32] [-4.22360676e-22 1.22923135e-31 4.04114121e-53] [-1.87073316e-63 4.91692541e-32 -1.96677016e-31] [ 9.83385081e-32 1.26708203e-21 -4.91692541e-32] [-1.47507762e-31 -2.11180338e-22 1.74013063e-31] [-2.77891553e-54 -8.44721352e-22 1.47507762e-31] [-1.47507762e-31 8.44721352e-22 -9.83385081e-32] [-2.82723211e-31 9.83385081e-32 1.26708203e-21] [ 7.37538811e-32 4.91692541e-32 1.84382231e-53] [ 7.37538811e-32 -9.83385081e-32 2.11180338e-22] [-1.96677016e-31 -8.60461946e-32 8.44721352e-22] [-4.22360676e-22 -9.83385081e-32 -9.83385081e-32] [-4.22360676e-22 1.47507762e-31 9.83385081e-32] [-4.22360676e-22 7.37538811e-32 9.83385081e-32] [-2.11180338e-22 4.91692541e-32 9.83385081e-32] [-1.47507762e-31 -4.22360676e-22 -4.91692541e-32] [-9.83385081e-32 -8.44721352e-22 1.72092389e-31] [ 4.91692541e-32 -6.33541014e-22 7.37538811e-32] [ 9.83385081e-32 -4.22360676e-22 9.83385081e-32] [-9.83385081e-32 -9.21923513e-32 -4.22360676e-22] [-5.53154108e-32 9.83385081e-32 -6.33541014e-22] [ 9.83385081e-32 1.47507762e-31 -4.22360676e-22] [ 1.22923135e-31 -9.83385081e-32 -4.22360676e-22] [ 4.35104191e-10 -3.22330999e-10 1.70674227e-09] [-4.35104191e-10 3.22330999e-10 1.70674227e-09] [-4.35104191e-10 -3.22330999e-10 -1.70674227e-09] [ 4.35104191e-10 3.22330999e-10 -1.70674227e-09] [ 1.70674227e-09 4.35104191e-10 -3.22330999e-10] [ 1.70674227e-09 -4.35104191e-10 3.22330999e-10] [-1.70674227e-09 -4.35104191e-10 -3.22330999e-10] [-1.70674227e-09 4.35104191e-10 3.22330999e-10] [-3.22330999e-10 1.70674227e-09 4.35104191e-10] [ 3.22330999e-10 1.70674227e-09 -4.35104191e-10] [-3.22330999e-10 -1.70674227e-09 -4.35104191e-10] [ 3.22330999e-10 -1.70674227e-09 4.35104191e-10] [-3.22330999e-10 4.35104191e-10 -1.70674227e-09] [ 3.22330999e-10 -4.35104191e-10 -1.70674227e-09] [-3.22330999e-10 -4.35104191e-10 1.70674227e-09] [ 3.22330999e-10 4.35104191e-10 1.70674227e-09] [ 4.35104191e-10 1.70674227e-09 3.22330999e-10] [-4.35104191e-10 1.70674227e-09 -3.22330999e-10] [-4.35104191e-10 -1.70674227e-09 3.22330999e-10] [ 4.35104191e-10 -1.70674227e-09 -3.22330999e-10] [ 1.70674227e-09 -3.22330999e-10 -4.35104191e-10] [ 1.70674227e-09 3.22330999e-10 4.35104191e-10] [-1.70674227e-09 -3.22330999e-10 4.35104191e-10] [-1.70674227e-09 3.22330999e-10 -4.35104191e-10] [ 4.35104191e-10 -3.22330999e-10 1.70674227e-09] [-4.35104191e-10 3.22330999e-10 1.70674227e-09] [-4.35104191e-10 -3.22330999e-10 -1.70674227e-09] [ 4.35104191e-10 3.22330999e-10 -1.70674227e-09] [ 1.70674227e-09 4.35104191e-10 -3.22330999e-10] [ 1.70674227e-09 -4.35104191e-10 3.22330999e-10] [-1.70674227e-09 -4.35104191e-10 -3.22330999e-10] [-1.70674227e-09 4.35104191e-10 3.22330999e-10] [-3.22330999e-10 1.70674227e-09 4.35104191e-10] [ 3.22330999e-10 1.70674227e-09 -4.35104191e-10] [-3.22330999e-10 -1.70674227e-09 -4.35104191e-10] [ 3.22330999e-10 -1.70674227e-09 4.35104191e-10] [-3.22330999e-10 4.35104191e-10 -1.70674227e-09] [ 3.22330999e-10 -4.35104191e-10 -1.70674227e-09] [-3.22330999e-10 -4.35104191e-10 1.70674227e-09] [ 3.22330999e-10 4.35104191e-10 1.70674227e-09] [ 4.35104191e-10 1.70674227e-09 3.22330999e-10] [-4.35104191e-10 1.70674227e-09 -3.22330999e-10] [-4.35104191e-10 -1.70674227e-09 3.22330999e-10] [ 4.35104191e-10 -1.70674227e-09 -3.22330999e-10] [ 1.70674227e-09 -3.22330999e-10 -4.35104191e-10] [ 1.70674227e-09 3.22330999e-10 4.35104191e-10] [-1.70674227e-09 -3.22330999e-10 4.35104191e-10] [-1.70674227e-09 3.22330999e-10 -4.35104191e-10] [-4.35104191e-10 3.22330999e-10 -1.70674227e-09] [ 4.35104191e-10 -3.22330999e-10 -1.70674227e-09] [ 4.35104191e-10 3.22330999e-10 1.70674227e-09] [-4.35104191e-10 -3.22330999e-10 1.70674227e-09] [-1.70674227e-09 -4.35104191e-10 3.22330999e-10] [-1.70674227e-09 4.35104191e-10 -3.22330999e-10] [ 1.70674227e-09 4.35104191e-10 3.22330999e-10] [ 1.70674227e-09 -4.35104191e-10 -3.22330999e-10] [ 3.22330999e-10 -1.70674227e-09 -4.35104191e-10] [-3.22330999e-10 -1.70674227e-09 4.35104191e-10] [ 3.22330999e-10 1.70674227e-09 4.35104191e-10] [-3.22330999e-10 1.70674227e-09 -4.35104191e-10] [ 3.22330999e-10 -4.35104191e-10 1.70674227e-09] [-3.22330999e-10 4.35104191e-10 1.70674227e-09] [ 3.22330999e-10 4.35104191e-10 -1.70674227e-09] [-3.22330999e-10 -4.35104191e-10 -1.70674227e-09] [-4.35104191e-10 -1.70674227e-09 -3.22330999e-10] [ 4.35104191e-10 -1.70674227e-09 3.22330999e-10] [ 4.35104191e-10 1.70674227e-09 -3.22330999e-10] [-4.35104191e-10 1.70674227e-09 3.22330999e-10] [-1.70674227e-09 3.22330999e-10 4.35104191e-10] [-1.70674227e-09 -3.22330999e-10 -4.35104191e-10] [ 1.70674227e-09 3.22330999e-10 -4.35104191e-10] [ 1.70674227e-09 -3.22330999e-10 4.35104191e-10] [-4.35104191e-10 3.22330999e-10 -1.70674227e-09] [ 4.35104191e-10 -3.22330999e-10 -1.70674227e-09] [ 4.35104191e-10 3.22330999e-10 1.70674227e-09] [-4.35104191e-10 -3.22330999e-10 1.70674227e-09] [-1.70674227e-09 -4.35104191e-10 3.22330999e-10] [-1.70674227e-09 4.35104191e-10 -3.22330999e-10] [ 1.70674227e-09 4.35104191e-10 3.22330999e-10] [ 1.70674227e-09 -4.35104191e-10 -3.22330999e-10] [ 3.22330999e-10 -1.70674227e-09 -4.35104191e-10] [-3.22330999e-10 -1.70674227e-09 4.35104191e-10] [ 3.22330999e-10 1.70674227e-09 4.35104191e-10] [-3.22330999e-10 1.70674227e-09 -4.35104191e-10] [ 3.22330999e-10 -4.35104191e-10 1.70674227e-09] [-3.22330999e-10 4.35104191e-10 1.70674227e-09] [ 3.22330999e-10 4.35104191e-10 -1.70674227e-09] [-3.22330999e-10 -4.35104191e-10 -1.70674227e-09] [-4.35104191e-10 -1.70674227e-09 -3.22330999e-10] [ 4.35104191e-10 -1.70674227e-09 3.22330999e-10] [ 4.35104191e-10 1.70674227e-09 -3.22330999e-10] [-4.35104191e-10 1.70674227e-09 3.22330999e-10] [-1.70674227e-09 3.22330999e-10 4.35104191e-10] [-1.70674227e-09 -3.22330999e-10 -4.35104191e-10] [ 1.70674227e-09 3.22330999e-10 -4.35104191e-10] [ 1.70674227e-09 -3.22330999e-10 4.35104191e-10] [-2.11180338e-21 5.90031049e-31 -3.93354032e-31] [-4.58496090e-63 -1.96677016e-31 -3.81061719e-31] [ 4.22360676e-22 -1.96677016e-31 3.93354032e-31] [-2.53416406e-21 -1.18006210e-30 -4.91692541e-32] [-3.93354032e-31 -2.53416406e-21 5.90031049e-31] [ 3.93354032e-31 4.22360676e-22 -4.91692541e-31] [ 4.91692541e-31 1.68944270e-21 -4.54815600e-31] [-1.38945777e-54 -4.22360676e-22 -2.95015524e-31] [ 1.52424688e-30 5.65446422e-31 -2.11180338e-21] [-1.96677016e-31 -7.86708065e-31 4.22360676e-22] [ 7.27893780e-64 2.21261643e-31 8.29720039e-53] [ 9.83385081e-32 -9.50298782e-43 -2.53416406e-21] [ 1.96677016e-31 4.22360676e-22 1.47507762e-31] [-3.93354032e-31 1.26708203e-21 2.45846270e-31] [-1.57341613e-30 1.68944270e-21 -7.86708065e-31] [-1.96677016e-31 8.44721352e-22 1.08172359e-30] [ 4.22360676e-22 1.37673911e-30 -9.83385081e-32] [ 2.11180338e-21 -5.90031049e-31 -2.95015524e-31] [ 8.44721352e-22 -7.86708065e-31 -3.93354032e-31] [-8.44721352e-22 2.95015524e-31 4.91692541e-31] [-8.72946663e-54 -4.91692541e-31 -8.44721352e-22] [-2.45846270e-31 1.58383130e-43 4.22360676e-22] [ 2.95015524e-31 -9.83385081e-31 8.44721352e-22] [-9.83385081e-31 -5.90031049e-31 4.22360676e-22]] stress = [ 8.09924419e-10 8.09924419e-10 8.09924419e-10 -6.82614344e-26 9.18037356e-34 3.99672654e-50] energy per atom = -14.28087958436436 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0