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_Tersoff_1988_C__MO_579868029681_004 ==== 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 16:45:42 -1594.962911 1.5561 BFGS: 1 16:45:43 -1600.379550 1.3467 BFGS: 2 16:45:43 -1609.424961 0.9428 BFGS: 3 16:45:44 -1614.311544 0.4711 BFGS: 4 16:45:45 -1615.193550 0.3076 BFGS: 5 16:45:46 -1615.188492 0.3074 BFGS: 6 16:45:49 -1615.259333 0.0077 BFGS: 7 16:45:50 -1615.259399 0.0023 BFGS: 8 16:45:52 -1615.259405 0.0006 BFGS: 9 16:45:54 -1615.259405 0.0005 BFGS: 10 16:45:56 -1615.259406 0.0005 BFGS: 11 16:45:57 -1615.259406 0.0003 BFGS: 12 16:45:59 -1615.259406 0.0001 BFGS: 13 16:46:01 -1615.259406 0.0000 BFGS: 14 16:46:02 -1615.259406 0.0000 BFGS: 15 16:46:03 -1615.259406 0.0000 BFGS: 16 16:46:04 -1615.259406 0.0000 BFGS: 17 16:46:05 -1615.259406 0.0000 BFGS: 18 16:46:06 -1615.259406 0.0000 BFGS: 19 16:46:07 -1615.259406 0.0000 BFGS: 20 16:46:09 -1615.259406 0.0000 BFGS: 21 16:46:11 -1615.259406 0.0000 Minimization converged after 21 steps. Maximum force component: 3.0105424315753408e-09 eV/Angstrom Maximum stress component: 5.0709849028124745e-12 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 = [[3.00343200e-37 4.89694944e-02 7.57787965e-01] [1.95288583e-36 9.51030506e-01 7.57787965e-01] [0.00000000e+00 4.89694944e-02 2.42212035e-01] [1.29138741e-36 9.51030506e-01 2.42212035e-01] [7.57787965e-01 1.00000000e+00 4.89694944e-02] [7.57787965e-01 1.00000000e+00 9.51030506e-01] [2.42212035e-01 1.00000000e+00 4.89694944e-02] [2.42212035e-01 1.00000000e+00 9.51030506e-01] [4.89694944e-02 7.57787965e-01 0.00000000e+00] [9.51030506e-01 7.57787965e-01 2.34546183e-37] [4.89694944e-02 2.42212035e-01 1.47013921e-36] [9.51030506e-01 2.42212035e-01 0.00000000e+00] [2.81281865e-36 5.48969494e-01 2.57787965e-01] [5.04789484e-36 4.51030506e-01 2.57787965e-01] [1.07529378e-36 5.48969494e-01 7.42212035e-01] [0.00000000e+00 4.51030506e-01 7.42212035e-01] [7.57787965e-01 5.00000000e-01 5.48969494e-01] [7.57787965e-01 5.00000000e-01 4.51030506e-01] [2.42212035e-01 5.00000000e-01 5.48969494e-01] [2.42212035e-01 5.00000000e-01 4.51030506e-01] [4.89694944e-02 2.57787965e-01 5.00000000e-01] [9.51030506e-01 2.57787965e-01 5.00000000e-01] [4.89694944e-02 7.42212035e-01 5.00000000e-01] [9.51030506e-01 7.42212035e-01 5.00000000e-01] [5.00000000e-01 4.89694944e-02 2.57787965e-01] [5.00000000e-01 9.51030506e-01 2.57787965e-01] [5.00000000e-01 4.89694944e-02 7.42212035e-01] [5.00000000e-01 9.51030506e-01 7.42212035e-01] [2.57787965e-01 1.00000000e+00 5.48969494e-01] [2.57787965e-01 1.00000000e+00 4.51030506e-01] [7.42212035e-01 1.00000000e+00 5.48969494e-01] [7.42212035e-01 1.00000000e+00 4.51030506e-01] [5.48969494e-01 7.57787965e-01 5.00000000e-01] [4.51030506e-01 7.57787965e-01 5.00000000e-01] [5.48969494e-01 2.42212035e-01 5.00000000e-01] [4.51030506e-01 2.42212035e-01 5.00000000e-01] [5.00000000e-01 5.48969494e-01 7.57787965e-01] [5.00000000e-01 4.51030506e-01 7.57787965e-01] [5.00000000e-01 5.48969494e-01 2.42212035e-01] [5.00000000e-01 4.51030506e-01 2.42212035e-01] [2.57787965e-01 5.00000000e-01 4.89694944e-02] [2.57787965e-01 5.00000000e-01 9.51030506e-01] [7.42212035e-01 5.00000000e-01 4.89694944e-02] [7.42212035e-01 5.00000000e-01 9.51030506e-01] [5.48969494e-01 2.57787965e-01 0.00000000e+00] [4.51030506e-01 2.57787965e-01 5.05017532e-38] [5.48969494e-01 7.42212035e-01 1.47081220e-36] [4.51030506e-01 7.42212035e-01 0.00000000e+00] [5.99332382e-01 7.88913942e-01 5.81488864e-01] [4.00667618e-01 2.11086058e-01 5.81488864e-01] [4.00667618e-01 7.88913942e-01 4.18511136e-01] [5.99332382e-01 2.11086058e-01 4.18511136e-01] [5.81488864e-01 5.99332382e-01 7.88913942e-01] [5.81488864e-01 4.00667618e-01 2.11086058e-01] [4.18511136e-01 4.00667618e-01 7.88913942e-01] [4.18511136e-01 5.99332382e-01 2.11086058e-01] [7.88913942e-01 5.81488864e-01 5.99332382e-01] [2.11086058e-01 5.81488864e-01 4.00667618e-01] [7.88913942e-01 4.18511136e-01 4.00667618e-01] [2.11086058e-01 4.18511136e-01 5.99332382e-01] [5.99332382e-01 2.88913942e-01 8.14888642e-02] [4.00667618e-01 7.11086058e-01 8.14888642e-02] [4.00667618e-01 2.88913942e-01 9.18511136e-01] [5.99332382e-01 7.11086058e-01 9.18511136e-01] [5.81488864e-01 9.93323822e-02 2.88913942e-01] [5.81488864e-01 9.00667618e-01 7.11086058e-01] [4.18511136e-01 9.00667618e-01 2.88913942e-01] [4.18511136e-01 9.93323822e-02 7.11086058e-01] [7.88913942e-01 8.14888642e-02 9.93323822e-02] [2.11086058e-01 8.14888642e-02 9.00667618e-01] [7.88913942e-01 9.18511136e-01 9.00667618e-01] [2.11086058e-01 9.18511136e-01 9.93323822e-02] [9.93323822e-02 7.88913942e-01 8.14888642e-02] [9.00667618e-01 2.11086058e-01 8.14888642e-02] [9.00667618e-01 7.88913942e-01 9.18511136e-01] [9.93323822e-02 2.11086058e-01 9.18511136e-01] [8.14888642e-02 5.99332382e-01 2.88913942e-01] [8.14888642e-02 4.00667618e-01 7.11086058e-01] [9.18511136e-01 4.00667618e-01 2.88913942e-01] [9.18511136e-01 5.99332382e-01 7.11086058e-01] [2.88913942e-01 5.81488864e-01 9.93323822e-02] [7.11086058e-01 5.81488864e-01 9.00667618e-01] [2.88913942e-01 4.18511136e-01 9.00667618e-01] [7.11086058e-01 4.18511136e-01 9.93323822e-02] [9.93323822e-02 2.88913942e-01 5.81488864e-01] [9.00667618e-01 7.11086058e-01 5.81488864e-01] [9.00667618e-01 2.88913942e-01 4.18511136e-01] [9.93323822e-02 7.11086058e-01 4.18511136e-01] [8.14888642e-02 9.93323822e-02 7.88913942e-01] [8.14888642e-02 9.00667618e-01 2.11086058e-01] [9.18511136e-01 9.00667618e-01 7.88913942e-01] [9.18511136e-01 9.93323822e-02 2.11086058e-01] [2.88913942e-01 8.14888642e-02 5.99332382e-01] [7.11086058e-01 8.14888642e-02 4.00667618e-01] [2.88913942e-01 9.18511136e-01 4.00667618e-01] [7.11086058e-01 9.18511136e-01 5.99332382e-01] [4.00667618e-01 2.11086058e-01 4.18511136e-01] [5.99332382e-01 7.88913942e-01 4.18511136e-01] [5.99332382e-01 2.11086058e-01 5.81488864e-01] [4.00667618e-01 7.88913942e-01 5.81488864e-01] [4.18511136e-01 4.00667618e-01 2.11086058e-01] [4.18511136e-01 5.99332382e-01 7.88913942e-01] [5.81488864e-01 5.99332382e-01 2.11086058e-01] [5.81488864e-01 4.00667618e-01 7.88913942e-01] [2.11086058e-01 4.18511136e-01 4.00667618e-01] [7.88913942e-01 4.18511136e-01 5.99332382e-01] [2.11086058e-01 5.81488864e-01 5.99332382e-01] [7.88913942e-01 5.81488864e-01 4.00667618e-01] [4.00667618e-01 7.11086058e-01 9.18511136e-01] [5.99332382e-01 2.88913942e-01 9.18511136e-01] [5.99332382e-01 7.11086058e-01 8.14888642e-02] [4.00667618e-01 2.88913942e-01 8.14888642e-02] [4.18511136e-01 9.00667618e-01 7.11086058e-01] [4.18511136e-01 9.93323822e-02 2.88913942e-01] [5.81488864e-01 9.93323822e-02 7.11086058e-01] [5.81488864e-01 9.00667618e-01 2.88913942e-01] [2.11086058e-01 9.18511136e-01 9.00667618e-01] [7.88913942e-01 9.18511136e-01 9.93323822e-02] [2.11086058e-01 8.14888642e-02 9.93323822e-02] [7.88913942e-01 8.14888642e-02 9.00667618e-01] [9.00667618e-01 2.11086058e-01 9.18511136e-01] [9.93323822e-02 7.88913942e-01 9.18511136e-01] [9.93323822e-02 2.11086058e-01 8.14888642e-02] [9.00667618e-01 7.88913942e-01 8.14888642e-02] [9.18511136e-01 4.00667618e-01 7.11086058e-01] [9.18511136e-01 5.99332382e-01 2.88913942e-01] [8.14888642e-02 5.99332382e-01 7.11086058e-01] [8.14888642e-02 4.00667618e-01 2.88913942e-01] [7.11086058e-01 4.18511136e-01 9.00667618e-01] [2.88913942e-01 4.18511136e-01 9.93323822e-02] [7.11086058e-01 5.81488864e-01 9.93323822e-02] [2.88913942e-01 5.81488864e-01 9.00667618e-01] [9.00667618e-01 7.11086058e-01 4.18511136e-01] [9.93323822e-02 2.88913942e-01 4.18511136e-01] [9.93323822e-02 7.11086058e-01 5.81488864e-01] [9.00667618e-01 2.88913942e-01 5.81488864e-01] [9.18511136e-01 9.00667618e-01 2.11086058e-01] [9.18511136e-01 9.93323822e-02 7.88913942e-01] [8.14888642e-02 9.93323822e-02 2.11086058e-01] [8.14888642e-02 9.00667618e-01 7.88913942e-01] [7.11086058e-01 9.18511136e-01 4.00667618e-01] [2.88913942e-01 9.18511136e-01 5.99332382e-01] [7.11086058e-01 8.14888642e-02 5.99332382e-01] [2.88913942e-01 8.14888642e-02 4.00667618e-01] [6.80821246e-01 3.39276829e-01 5.03628878e-02] [3.19178754e-01 6.60723171e-01 5.03628878e-02] [3.19178754e-01 3.39276829e-01 9.49637112e-01] [6.80821246e-01 6.60723171e-01 9.49637112e-01] [5.03628878e-02 6.80821246e-01 3.39276829e-01] [5.03628878e-02 3.19178754e-01 6.60723171e-01] [9.49637112e-01 3.19178754e-01 3.39276829e-01] [9.49637112e-01 6.80821246e-01 6.60723171e-01] [3.39276829e-01 5.03628878e-02 6.80821246e-01] [6.60723171e-01 5.03628878e-02 3.19178754e-01] [3.39276829e-01 9.49637112e-01 3.19178754e-01] [6.60723171e-01 9.49637112e-01 6.80821246e-01] [6.80821246e-01 8.39276829e-01 5.50362888e-01] [3.19178754e-01 1.60723171e-01 5.50362888e-01] [3.19178754e-01 8.39276829e-01 4.49637112e-01] [6.80821246e-01 1.60723171e-01 4.49637112e-01] [5.03628878e-02 1.80821246e-01 8.39276829e-01] [5.03628878e-02 8.19178754e-01 1.60723171e-01] [9.49637112e-01 8.19178754e-01 8.39276829e-01] [9.49637112e-01 1.80821246e-01 1.60723171e-01] [3.39276829e-01 5.50362888e-01 1.80821246e-01] [6.60723171e-01 5.50362888e-01 8.19178754e-01] [3.39276829e-01 4.49637112e-01 8.19178754e-01] [6.60723171e-01 4.49637112e-01 1.80821246e-01] [1.80821246e-01 3.39276829e-01 5.50362888e-01] [8.19178754e-01 6.60723171e-01 5.50362888e-01] [8.19178754e-01 3.39276829e-01 4.49637112e-01] [1.80821246e-01 6.60723171e-01 4.49637112e-01] [5.50362888e-01 6.80821246e-01 8.39276829e-01] [5.50362888e-01 3.19178754e-01 1.60723171e-01] [4.49637112e-01 3.19178754e-01 8.39276829e-01] [4.49637112e-01 6.80821246e-01 1.60723171e-01] [8.39276829e-01 5.03628878e-02 1.80821246e-01] [1.60723171e-01 5.03628878e-02 8.19178754e-01] [8.39276829e-01 9.49637112e-01 8.19178754e-01] [1.60723171e-01 9.49637112e-01 1.80821246e-01] [1.80821246e-01 8.39276829e-01 5.03628878e-02] [8.19178754e-01 1.60723171e-01 5.03628878e-02] [8.19178754e-01 8.39276829e-01 9.49637112e-01] [1.80821246e-01 1.60723171e-01 9.49637112e-01] [5.50362888e-01 1.80821246e-01 3.39276829e-01] [5.50362888e-01 8.19178754e-01 6.60723171e-01] [4.49637112e-01 8.19178754e-01 3.39276829e-01] [4.49637112e-01 1.80821246e-01 6.60723171e-01] [8.39276829e-01 5.50362888e-01 6.80821246e-01] [1.60723171e-01 5.50362888e-01 3.19178754e-01] [8.39276829e-01 4.49637112e-01 3.19178754e-01] [1.60723171e-01 4.49637112e-01 6.80821246e-01] [3.19178754e-01 6.60723171e-01 9.49637112e-01] [6.80821246e-01 3.39276829e-01 9.49637112e-01] [6.80821246e-01 6.60723171e-01 5.03628878e-02] [3.19178754e-01 3.39276829e-01 5.03628878e-02] [9.49637112e-01 3.19178754e-01 6.60723171e-01] [9.49637112e-01 6.80821246e-01 3.39276829e-01] [5.03628878e-02 6.80821246e-01 6.60723171e-01] [5.03628878e-02 3.19178754e-01 3.39276829e-01] [6.60723171e-01 9.49637112e-01 3.19178754e-01] [3.39276829e-01 9.49637112e-01 6.80821246e-01] [6.60723171e-01 5.03628878e-02 6.80821246e-01] [3.39276829e-01 5.03628878e-02 3.19178754e-01] [3.19178754e-01 1.60723171e-01 4.49637112e-01] [6.80821246e-01 8.39276829e-01 4.49637112e-01] [6.80821246e-01 1.60723171e-01 5.50362888e-01] [3.19178754e-01 8.39276829e-01 5.50362888e-01] [9.49637112e-01 8.19178754e-01 1.60723171e-01] [9.49637112e-01 1.80821246e-01 8.39276829e-01] [5.03628878e-02 1.80821246e-01 1.60723171e-01] [5.03628878e-02 8.19178754e-01 8.39276829e-01] [6.60723171e-01 4.49637112e-01 8.19178754e-01] [3.39276829e-01 4.49637112e-01 1.80821246e-01] [6.60723171e-01 5.50362888e-01 1.80821246e-01] [3.39276829e-01 5.50362888e-01 8.19178754e-01] [8.19178754e-01 6.60723171e-01 4.49637112e-01] [1.80821246e-01 3.39276829e-01 4.49637112e-01] [1.80821246e-01 6.60723171e-01 5.50362888e-01] [8.19178754e-01 3.39276829e-01 5.50362888e-01] [4.49637112e-01 3.19178754e-01 1.60723171e-01] [4.49637112e-01 6.80821246e-01 8.39276829e-01] [5.50362888e-01 6.80821246e-01 1.60723171e-01] [5.50362888e-01 3.19178754e-01 8.39276829e-01] [1.60723171e-01 9.49637112e-01 8.19178754e-01] [8.39276829e-01 9.49637112e-01 1.80821246e-01] [1.60723171e-01 5.03628878e-02 1.80821246e-01] [8.39276829e-01 5.03628878e-02 8.19178754e-01] [8.19178754e-01 1.60723171e-01 9.49637112e-01] [1.80821246e-01 8.39276829e-01 9.49637112e-01] [1.80821246e-01 1.60723171e-01 5.03628878e-02] [8.19178754e-01 8.39276829e-01 5.03628878e-02] [4.49637112e-01 8.19178754e-01 6.60723171e-01] [4.49637112e-01 1.80821246e-01 3.39276829e-01] [5.50362888e-01 1.80821246e-01 6.60723171e-01] [5.50362888e-01 8.19178754e-01 3.39276829e-01] [1.60723171e-01 4.49637112e-01 3.19178754e-01] [8.39276829e-01 4.49637112e-01 6.80821246e-01] [1.60723171e-01 5.50362888e-01 6.80821246e-01] [8.39276829e-01 5.50362888e-01 3.19178754e-01]] cellpar = Cell([[14.912452777524463, -8.48319459652725e-38, 0.0], [-5.354121445010457e-38, 14.912452777524463, 0.0], [0.0, 0.0, 14.912452777524463]]) forces = [[-4.90160458e-31 3.01054243e-09 8.32632630e-10] [-7.35240687e-31 -3.01054243e-09 8.32632630e-10] [-1.08089595e-47 3.01054243e-09 -8.32632630e-10] [ 2.45080229e-31 -3.01054243e-09 -8.32632630e-10] [ 8.32632630e-10 -3.67620344e-31 3.01054243e-09] [ 8.32632630e-10 2.14445200e-31 -3.01054243e-09] [-8.32632630e-10 -3.67620344e-31 3.01054243e-09] [-8.32632630e-10 -3.67620344e-31 -3.01054243e-09] [ 3.01054243e-09 8.32632630e-10 -2.45080229e-31] [-3.01054243e-09 8.32632630e-10 2.45080229e-31] [ 3.01054243e-09 -8.32632630e-10 -4.90160458e-31] [-3.01054243e-09 -8.32632630e-10 -4.90160458e-31] [-4.90160458e-31 3.01054243e-09 8.32632630e-10] [ 4.90160458e-31 -3.01054243e-09 8.32632630e-10] [ 2.45080229e-31 3.01054243e-09 -8.32632630e-10] [ 1.08089595e-47 -3.01054243e-09 -8.32632630e-10] [ 8.32632630e-10 -4.90160458e-31 3.01054243e-09] [ 8.32632630e-10 -9.80320916e-31 -3.01054243e-09] [-8.32632630e-10 2.45080229e-31 3.01054243e-09] [-8.32632630e-10 4.90160458e-31 -3.01054243e-09] [ 3.01054243e-09 8.32632630e-10 4.90160458e-31] [-3.01054243e-09 8.32632630e-10 -4.90160458e-31] [ 3.01054243e-09 -8.32632630e-10 -3.67620344e-31] [-3.01054243e-09 -8.32632630e-10 4.90160458e-31] [-4.90160458e-31 3.01054243e-09 8.32632630e-10] [ 2.45080229e-31 -3.01054243e-09 8.32632630e-10] [-1.08089595e-47 3.01054243e-09 -8.32632630e-10] [ 2.45080229e-31 -3.01054243e-09 -8.32632630e-10] [ 8.32632630e-10 -4.90160458e-31 3.01054243e-09] [ 8.32632630e-10 -4.73656797e-48 -3.01054243e-09] [-8.32632630e-10 2.45080229e-31 3.01054243e-09] [-8.32632630e-10 4.73656797e-48 -3.01054243e-09] [ 3.01054243e-09 8.32632630e-10 4.90160458e-31] [-3.01054243e-09 8.32632630e-10 -7.35240687e-31] [ 3.01054243e-09 -8.32632630e-10 -4.90160458e-31] [-3.01054243e-09 -8.32632630e-10 -2.45080229e-31] [-4.90160458e-31 3.01054243e-09 8.32632630e-10] [-7.35240687e-31 -3.01054243e-09 8.32632630e-10] [ 2.45080229e-31 3.01054243e-09 -8.32632630e-10] [ 7.35240687e-31 -3.01054243e-09 -8.32632630e-10] [ 8.32632630e-10 -4.90160458e-31 3.01054243e-09] [ 8.32632630e-10 -7.35240687e-31 -3.01054243e-09] [-8.32632630e-10 -2.45080229e-31 3.01054243e-09] [-8.32632630e-10 2.45080229e-31 -3.01054243e-09] [ 3.01054243e-09 8.32632630e-10 -3.67620344e-31] [-3.01054243e-09 8.32632630e-10 2.45080229e-31] [ 3.01054243e-09 -8.32632630e-10 -3.67620344e-31] [-3.01054243e-09 -8.32632630e-10 -3.67620344e-31] [-4.02433118e-11 3.40201537e-10 -1.29322218e-09] [ 4.02433118e-11 -3.40201537e-10 -1.29322218e-09] [ 4.02433118e-11 3.40201537e-10 1.29322218e-09] [-4.02433118e-11 -3.40201537e-10 1.29322218e-09] [-1.29322218e-09 -4.02433118e-11 3.40201537e-10] [-1.29322218e-09 4.02433118e-11 -3.40201537e-10] [ 1.29322218e-09 4.02433118e-11 3.40201537e-10] [ 1.29322218e-09 -4.02433118e-11 -3.40201537e-10] [ 3.40201537e-10 -1.29322218e-09 -4.02433118e-11] [-3.40201537e-10 -1.29322218e-09 4.02433118e-11] [ 3.40201537e-10 1.29322218e-09 4.02433118e-11] [-3.40201537e-10 1.29322218e-09 -4.02433118e-11] [-4.02433118e-11 3.40201537e-10 -1.29322218e-09] [ 4.02433118e-11 -3.40201537e-10 -1.29322218e-09] [ 4.02433118e-11 3.40201537e-10 1.29322218e-09] [-4.02433118e-11 -3.40201537e-10 1.29322218e-09] [-1.29322218e-09 -4.02433118e-11 3.40201537e-10] [-1.29322218e-09 4.02433118e-11 -3.40201537e-10] [ 1.29322218e-09 4.02433118e-11 3.40201537e-10] [ 1.29322218e-09 -4.02433118e-11 -3.40201537e-10] [ 3.40201537e-10 -1.29322218e-09 -4.02433118e-11] [-3.40201537e-10 -1.29322218e-09 4.02433118e-11] [ 3.40201537e-10 1.29322218e-09 4.02433118e-11] [-3.40201537e-10 1.29322218e-09 -4.02433118e-11] [-4.02433118e-11 3.40201537e-10 -1.29322218e-09] [ 4.02433118e-11 -3.40201537e-10 -1.29322218e-09] [ 4.02433118e-11 3.40201537e-10 1.29322218e-09] [-4.02433118e-11 -3.40201537e-10 1.29322218e-09] [-1.29322218e-09 -4.02433118e-11 3.40201537e-10] [-1.29322218e-09 4.02433118e-11 -3.40201537e-10] [ 1.29322218e-09 4.02433118e-11 3.40201537e-10] [ 1.29322218e-09 -4.02433118e-11 -3.40201537e-10] [ 3.40201537e-10 -1.29322218e-09 -4.02433118e-11] [-3.40201537e-10 -1.29322218e-09 4.02433118e-11] [ 3.40201537e-10 1.29322218e-09 4.02433118e-11] [-3.40201537e-10 1.29322218e-09 -4.02433118e-11] [-4.02433118e-11 3.40201537e-10 -1.29322218e-09] [ 4.02433118e-11 -3.40201537e-10 -1.29322218e-09] [ 4.02433118e-11 3.40201537e-10 1.29322218e-09] [-4.02433118e-11 -3.40201537e-10 1.29322218e-09] [-1.29322218e-09 -4.02433118e-11 3.40201537e-10] [-1.29322218e-09 4.02433118e-11 -3.40201537e-10] [ 1.29322218e-09 4.02433118e-11 3.40201537e-10] [ 1.29322218e-09 -4.02433118e-11 -3.40201537e-10] [ 3.40201537e-10 -1.29322218e-09 -4.02433118e-11] [-3.40201537e-10 -1.29322218e-09 4.02433118e-11] [ 3.40201537e-10 1.29322218e-09 4.02433118e-11] [-3.40201537e-10 1.29322218e-09 -4.02433118e-11] [ 4.02433118e-11 -3.40201537e-10 1.29322218e-09] [-4.02433118e-11 3.40201537e-10 1.29322218e-09] [-4.02433118e-11 -3.40201537e-10 -1.29322218e-09] [ 4.02433118e-11 3.40201537e-10 -1.29322218e-09] [ 1.29322218e-09 4.02433118e-11 -3.40201537e-10] [ 1.29322218e-09 -4.02433118e-11 3.40201537e-10] [-1.29322218e-09 -4.02433118e-11 -3.40201537e-10] [-1.29322218e-09 4.02433118e-11 3.40201537e-10] [-3.40201537e-10 1.29322218e-09 4.02433118e-11] [ 3.40201537e-10 1.29322218e-09 -4.02433118e-11] [-3.40201537e-10 -1.29322218e-09 -4.02433118e-11] [ 3.40201537e-10 -1.29322218e-09 4.02433118e-11] [ 4.02433118e-11 -3.40201537e-10 1.29322218e-09] [-4.02433118e-11 3.40201537e-10 1.29322218e-09] [-4.02433118e-11 -3.40201537e-10 -1.29322218e-09] [ 4.02433118e-11 3.40201537e-10 -1.29322218e-09] [ 1.29322218e-09 4.02433118e-11 -3.40201537e-10] [ 1.29322218e-09 -4.02433118e-11 3.40201537e-10] [-1.29322218e-09 -4.02433118e-11 -3.40201537e-10] [-1.29322218e-09 4.02433118e-11 3.40201537e-10] [-3.40201537e-10 1.29322218e-09 4.02433118e-11] [ 3.40201537e-10 1.29322218e-09 -4.02433118e-11] [-3.40201537e-10 -1.29322218e-09 -4.02433118e-11] [ 3.40201537e-10 -1.29322218e-09 4.02433118e-11] [ 4.02433118e-11 -3.40201537e-10 1.29322218e-09] [-4.02433118e-11 3.40201537e-10 1.29322218e-09] [-4.02433118e-11 -3.40201537e-10 -1.29322218e-09] [ 4.02433118e-11 3.40201537e-10 -1.29322218e-09] [ 1.29322218e-09 4.02433118e-11 -3.40201537e-10] [ 1.29322218e-09 -4.02433118e-11 3.40201537e-10] [-1.29322218e-09 -4.02433118e-11 -3.40201537e-10] [-1.29322218e-09 4.02433118e-11 3.40201537e-10] [-3.40201537e-10 1.29322218e-09 4.02433118e-11] [ 3.40201537e-10 1.29322218e-09 -4.02433118e-11] [-3.40201537e-10 -1.29322218e-09 -4.02433118e-11] [ 3.40201537e-10 -1.29322218e-09 4.02433118e-11] [ 4.02433118e-11 -3.40201537e-10 1.29322218e-09] [-4.02433118e-11 3.40201537e-10 1.29322218e-09] [-4.02433118e-11 -3.40201537e-10 -1.29322218e-09] [ 4.02433118e-11 3.40201537e-10 -1.29322218e-09] [ 1.29322218e-09 4.02433118e-11 -3.40201537e-10] [ 1.29322218e-09 -4.02433118e-11 3.40201537e-10] [-1.29322218e-09 -4.02433118e-11 -3.40201537e-10] [-1.29322218e-09 4.02433118e-11 3.40201537e-10] [-3.40201537e-10 1.29322218e-09 4.02433118e-11] [ 3.40201537e-10 1.29322218e-09 -4.02433118e-11] [-3.40201537e-10 -1.29322218e-09 -4.02433118e-11] [ 3.40201537e-10 -1.29322218e-09 4.02433118e-11] [ 7.17933359e-10 -5.83903187e-10 -1.00446931e-09] [-7.17933359e-10 5.83903187e-10 -1.00446931e-09] [-7.17933359e-10 -5.83903187e-10 1.00446931e-09] [ 7.17933359e-10 5.83903187e-10 1.00446931e-09] [-1.00446931e-09 7.17933359e-10 -5.83903187e-10] [-1.00446931e-09 -7.17933359e-10 5.83903187e-10] [ 1.00446931e-09 -7.17933359e-10 -5.83903187e-10] [ 1.00446931e-09 7.17933359e-10 5.83903187e-10] [-5.83903187e-10 -1.00446931e-09 7.17933359e-10] [ 5.83903187e-10 -1.00446931e-09 -7.17933359e-10] [-5.83903187e-10 1.00446931e-09 -7.17933359e-10] [ 5.83903187e-10 1.00446931e-09 7.17933359e-10] [ 7.17933359e-10 -5.83903187e-10 -1.00446931e-09] [-7.17933359e-10 5.83903187e-10 -1.00446931e-09] [-7.17933359e-10 -5.83903187e-10 1.00446931e-09] [ 7.17933359e-10 5.83903187e-10 1.00446931e-09] [-1.00446931e-09 7.17933359e-10 -5.83903187e-10] [-1.00446931e-09 -7.17933359e-10 5.83903187e-10] [ 1.00446931e-09 -7.17933359e-10 -5.83903187e-10] [ 1.00446931e-09 7.17933359e-10 5.83903187e-10] [-5.83903187e-10 -1.00446931e-09 7.17933359e-10] [ 5.83903187e-10 -1.00446931e-09 -7.17933359e-10] [-5.83903187e-10 1.00446931e-09 -7.17933359e-10] [ 5.83903187e-10 1.00446931e-09 7.17933359e-10] [ 7.17933359e-10 -5.83903187e-10 -1.00446931e-09] [-7.17933359e-10 5.83903187e-10 -1.00446931e-09] [-7.17933359e-10 -5.83903187e-10 1.00446931e-09] [ 7.17933359e-10 5.83903187e-10 1.00446931e-09] [-1.00446931e-09 7.17933359e-10 -5.83903187e-10] [-1.00446931e-09 -7.17933359e-10 5.83903187e-10] [ 1.00446931e-09 -7.17933359e-10 -5.83903187e-10] [ 1.00446931e-09 7.17933359e-10 5.83903187e-10] [-5.83903187e-10 -1.00446931e-09 7.17933359e-10] [ 5.83903187e-10 -1.00446931e-09 -7.17933359e-10] [-5.83903187e-10 1.00446931e-09 -7.17933359e-10] [ 5.83903187e-10 1.00446931e-09 7.17933359e-10] [ 7.17933359e-10 -5.83903187e-10 -1.00446931e-09] [-7.17933359e-10 5.83903187e-10 -1.00446931e-09] [-7.17933359e-10 -5.83903187e-10 1.00446931e-09] [ 7.17933359e-10 5.83903187e-10 1.00446931e-09] [-1.00446931e-09 7.17933359e-10 -5.83903187e-10] [-1.00446931e-09 -7.17933359e-10 5.83903187e-10] [ 1.00446931e-09 -7.17933359e-10 -5.83903187e-10] [ 1.00446931e-09 7.17933359e-10 5.83903187e-10] [-5.83903187e-10 -1.00446931e-09 7.17933359e-10] [ 5.83903187e-10 -1.00446931e-09 -7.17933359e-10] [-5.83903187e-10 1.00446931e-09 -7.17933359e-10] [ 5.83903187e-10 1.00446931e-09 7.17933359e-10] [-7.17933359e-10 5.83903187e-10 1.00446931e-09] [ 7.17933359e-10 -5.83903187e-10 1.00446931e-09] [ 7.17933359e-10 5.83903187e-10 -1.00446931e-09] [-7.17933359e-10 -5.83903187e-10 -1.00446931e-09] [ 1.00446931e-09 -7.17933359e-10 5.83903187e-10] [ 1.00446931e-09 7.17933359e-10 -5.83903187e-10] [-1.00446931e-09 7.17933359e-10 5.83903187e-10] [-1.00446931e-09 -7.17933359e-10 -5.83903187e-10] [ 5.83903187e-10 1.00446931e-09 -7.17933359e-10] [-5.83903187e-10 1.00446931e-09 7.17933359e-10] [ 5.83903187e-10 -1.00446931e-09 7.17933359e-10] [-5.83903187e-10 -1.00446931e-09 -7.17933359e-10] [-7.17933359e-10 5.83903187e-10 1.00446931e-09] [ 7.17933359e-10 -5.83903187e-10 1.00446931e-09] [ 7.17933359e-10 5.83903187e-10 -1.00446931e-09] [-7.17933359e-10 -5.83903187e-10 -1.00446931e-09] [ 1.00446931e-09 -7.17933359e-10 5.83903187e-10] [ 1.00446931e-09 7.17933359e-10 -5.83903187e-10] [-1.00446931e-09 7.17933359e-10 5.83903187e-10] [-1.00446931e-09 -7.17933359e-10 -5.83903187e-10] [ 5.83903187e-10 1.00446931e-09 -7.17933359e-10] [-5.83903187e-10 1.00446931e-09 7.17933359e-10] [ 5.83903187e-10 -1.00446931e-09 7.17933359e-10] [-5.83903187e-10 -1.00446931e-09 -7.17933359e-10] [-7.17933359e-10 5.83903187e-10 1.00446931e-09] [ 7.17933359e-10 -5.83903187e-10 1.00446931e-09] [ 7.17933359e-10 5.83903187e-10 -1.00446931e-09] [-7.17933359e-10 -5.83903187e-10 -1.00446931e-09] [ 1.00446931e-09 -7.17933359e-10 5.83903187e-10] [ 1.00446931e-09 7.17933359e-10 -5.83903187e-10] [-1.00446931e-09 7.17933359e-10 5.83903187e-10] [-1.00446931e-09 -7.17933359e-10 -5.83903187e-10] [ 5.83903187e-10 1.00446931e-09 -7.17933359e-10] [-5.83903187e-10 1.00446931e-09 7.17933359e-10] [ 5.83903187e-10 -1.00446931e-09 7.17933359e-10] [-5.83903187e-10 -1.00446931e-09 -7.17933359e-10] [-7.17933359e-10 5.83903187e-10 1.00446931e-09] [ 7.17933359e-10 -5.83903187e-10 1.00446931e-09] [ 7.17933359e-10 5.83903187e-10 -1.00446931e-09] [-7.17933359e-10 -5.83903187e-10 -1.00446931e-09] [ 1.00446931e-09 -7.17933359e-10 5.83903187e-10] [ 1.00446931e-09 7.17933359e-10 -5.83903187e-10] [-1.00446931e-09 7.17933359e-10 5.83903187e-10] [-1.00446931e-09 -7.17933359e-10 -5.83903187e-10] [ 5.83903187e-10 1.00446931e-09 -7.17933359e-10] [-5.83903187e-10 1.00446931e-09 7.17933359e-10] [ 5.83903187e-10 -1.00446931e-09 7.17933359e-10] [-5.83903187e-10 -1.00446931e-09 -7.17933359e-10]] stress = [ 5.07098490e-12 5.07098490e-12 5.07098490e-12 0.00000000e+00 0.00000000e+00 -7.39028239e-34] energy per atom = -6.730247526086829 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0