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_1989_SiC__MO_171585019474_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 15:01:56 -1594.962911 1.556141 BFGS: 1 15:01:57 -1600.379550 1.346668 BFGS: 2 15:01:59 -1609.424961 0.942770 BFGS: 3 15:02:00 -1614.311544 0.471055 BFGS: 4 15:02:01 -1615.193550 0.307598 BFGS: 5 15:02:02 -1615.188492 0.307359 BFGS: 6 15:02:03 -1615.259333 0.007692 BFGS: 7 15:02:04 -1615.259399 0.002277 BFGS: 8 15:02:05 -1615.259405 0.000610 BFGS: 9 15:02:06 -1615.259405 0.000542 BFGS: 10 15:02:07 -1615.259406 0.000549 BFGS: 11 15:02:08 -1615.259406 0.000267 BFGS: 12 15:02:09 -1615.259406 0.000124 BFGS: 13 15:02:10 -1615.259406 0.000044 BFGS: 14 15:02:11 -1615.259406 0.000019 BFGS: 15 15:02:12 -1615.259406 0.000013 BFGS: 16 15:02:12 -1615.259406 0.000008 BFGS: 17 15:02:14 -1615.259406 0.000003 BFGS: 18 15:02:15 -1615.259406 0.000000 BFGS: 19 15:02:16 -1615.259406 0.000000 BFGS: 20 15:02:17 -1615.259406 0.000000 BFGS: 21 15:02:17 -1615.259406 0.000000 Minimization converged after 21 steps. Maximum force component: 3.010630512077242e-09 eV/Angstrom Maximum stress component: 5.07112452951012e-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 = [[0.00000000e+00 4.89694944e-02 7.57787965e-01] [2.02510424e-36 9.51030506e-01 7.57787965e-01] [0.00000000e+00 4.89694944e-02 2.42212035e-01] [1.16724747e-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 8.63614788e-38] [9.51030506e-01 7.57787965e-01 0.00000000e+00] [4.89694944e-02 2.42212035e-01 1.22322071e-37] [9.51030506e-01 2.42212035e-01 0.00000000e+00] [0.00000000e+00 5.48969494e-01 2.57787965e-01] [0.00000000e+00 4.51030506e-01 2.57787965e-01] [0.00000000e+00 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 0.00000000e+00] [5.48969494e-01 7.42212035e-01 1.23785344e-37] [4.51030506e-01 7.42212035e-01 3.55109210e-38] [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, 2.358165574446107e-37, 0.0], [1.9986398682666745e-37, 14.912452777524463, 0.0], [0.0, 0.0, 14.912452777524463]]) forces = [[ 2.45080229e-31 3.01063051e-09 8.32632779e-10] [-1.22540115e-31 -3.01063051e-09 8.32632779e-10] [ 2.45080229e-31 3.01063051e-09 -8.32632779e-10] [ 2.45080229e-31 -3.01063051e-09 -8.32632779e-10] [ 8.32632779e-10 2.45080229e-31 3.01063051e-09] [ 8.32632779e-10 1.31667539e-47 -3.01063051e-09] [-8.32632779e-10 -1.22540115e-31 3.01063051e-09] [-8.32632779e-10 -1.22540115e-31 -3.01063051e-09] [ 3.01063051e-09 8.32632779e-10 2.45080229e-31] [-3.01063051e-09 8.32632779e-10 0.00000000e+00] [ 3.01063051e-09 -8.32632779e-10 -1.83810172e-31] [-3.01063051e-09 -8.32632779e-10 -3.67620344e-31] [-2.45080229e-31 3.01063051e-09 8.32632779e-10] [-1.22540115e-31 -3.01063051e-09 8.32632779e-10] [ 4.03499428e-47 3.01063051e-09 -8.32632779e-10] [-2.45080229e-31 -3.01063051e-09 -8.32632779e-10] [ 8.32632779e-10 2.45080229e-31 3.01063051e-09] [ 8.32632779e-10 1.31667539e-47 -3.01063051e-09] [-8.32632779e-10 -1.22540115e-31 3.01063051e-09] [-8.32632779e-10 -3.67620344e-31 -3.01063051e-09] [ 3.01063051e-09 8.32632779e-10 -2.45080229e-31] [-3.01063051e-09 8.32632779e-10 0.00000000e+00] [ 3.01063051e-09 -8.32632779e-10 -1.22540115e-31] [-3.01063051e-09 -8.32632779e-10 -3.67620344e-31] [-3.67620344e-31 3.01063051e-09 8.32632779e-10] [-4.03499428e-47 -3.01063051e-09 8.32632779e-10] [ 2.45080229e-31 3.01063051e-09 -8.32632779e-10] [-4.03499428e-47 -3.01063051e-09 -8.32632779e-10] [ 8.32632779e-10 2.45080229e-31 3.01063051e-09] [ 8.32632779e-10 1.31667539e-47 -3.01063051e-09] [-8.32632779e-10 -2.45080229e-31 3.01063051e-09] [-8.32632779e-10 -8.27145773e-31 -3.01063051e-09] [ 3.01063051e-09 8.32632779e-10 2.45080229e-31] [-3.01063051e-09 8.32632779e-10 -1.22540115e-31] [ 3.01063051e-09 -8.32632779e-10 -1.83810172e-31] [-3.01063051e-09 -8.32632779e-10 -2.45080229e-31] [ 2.45080229e-31 3.01063051e-09 8.32632779e-10] [-2.45080229e-31 -3.01063051e-09 8.32632779e-10] [ 2.45080229e-31 3.01063051e-09 -8.32632779e-10] [ 1.22540115e-31 -3.01063051e-09 -8.32632779e-10] [ 8.32632779e-10 -2.45080229e-31 3.01063051e-09] [ 8.32632779e-10 -1.22540115e-31 -3.01063051e-09] [-8.32632779e-10 -2.45080229e-31 3.01063051e-09] [-8.32632779e-10 -2.45080229e-31 -3.01063051e-09] [ 3.01063051e-09 8.32632779e-10 1.83810172e-31] [-3.01063051e-09 8.32632779e-10 0.00000000e+00] [ 3.01063051e-09 -8.32632779e-10 -6.12700573e-31] [-3.01063051e-09 -8.32632779e-10 -5.51430515e-31] [-4.02668983e-11 3.40194705e-10 -1.29320884e-09] [ 4.02668983e-11 -3.40194705e-10 -1.29320884e-09] [ 4.02668983e-11 3.40194705e-10 1.29320884e-09] [-4.02668983e-11 -3.40194705e-10 1.29320884e-09] [-1.29320884e-09 -4.02668983e-11 3.40194705e-10] [-1.29320884e-09 4.02668983e-11 -3.40194705e-10] [ 1.29320884e-09 4.02668983e-11 3.40194705e-10] [ 1.29320884e-09 -4.02668983e-11 -3.40194705e-10] [ 3.40194705e-10 -1.29320884e-09 -4.02668983e-11] [-3.40194705e-10 -1.29320884e-09 4.02668983e-11] [ 3.40194705e-10 1.29320884e-09 4.02668983e-11] [-3.40194705e-10 1.29320884e-09 -4.02668983e-11] [-4.02668983e-11 3.40194705e-10 -1.29320884e-09] [ 4.02668983e-11 -3.40194705e-10 -1.29320884e-09] [ 4.02668983e-11 3.40194705e-10 1.29320884e-09] [-4.02668983e-11 -3.40194705e-10 1.29320884e-09] [-1.29320884e-09 -4.02668983e-11 3.40194705e-10] [-1.29320884e-09 4.02668983e-11 -3.40194705e-10] [ 1.29320884e-09 4.02668983e-11 3.40194705e-10] [ 1.29320884e-09 -4.02668983e-11 -3.40194705e-10] [ 3.40194705e-10 -1.29320884e-09 -4.02668983e-11] [-3.40194705e-10 -1.29320884e-09 4.02668983e-11] [ 3.40194705e-10 1.29320884e-09 4.02668983e-11] [-3.40194705e-10 1.29320884e-09 -4.02668983e-11] [-4.02668983e-11 3.40194705e-10 -1.29320884e-09] [ 4.02668983e-11 -3.40194705e-10 -1.29320884e-09] [ 4.02668983e-11 3.40194705e-10 1.29320884e-09] [-4.02668983e-11 -3.40194705e-10 1.29320884e-09] [-1.29320884e-09 -4.02668983e-11 3.40194705e-10] [-1.29320884e-09 4.02668983e-11 -3.40194705e-10] [ 1.29320884e-09 4.02668983e-11 3.40194705e-10] [ 1.29320884e-09 -4.02668983e-11 -3.40194705e-10] [ 3.40194705e-10 -1.29320884e-09 -4.02668983e-11] [-3.40194705e-10 -1.29320884e-09 4.02668983e-11] [ 3.40194705e-10 1.29320884e-09 4.02668983e-11] [-3.40194705e-10 1.29320884e-09 -4.02668983e-11] [-4.02668983e-11 3.40194705e-10 -1.29320884e-09] [ 4.02668983e-11 -3.40194705e-10 -1.29320884e-09] [ 4.02668983e-11 3.40194705e-10 1.29320884e-09] [-4.02668983e-11 -3.40194705e-10 1.29320884e-09] [-1.29320884e-09 -4.02668983e-11 3.40194705e-10] [-1.29320884e-09 4.02668983e-11 -3.40194705e-10] [ 1.29320884e-09 4.02668983e-11 3.40194705e-10] [ 1.29320884e-09 -4.02668983e-11 -3.40194705e-10] [ 3.40194705e-10 -1.29320884e-09 -4.02668983e-11] [-3.40194705e-10 -1.29320884e-09 4.02668983e-11] [ 3.40194705e-10 1.29320884e-09 4.02668983e-11] [-3.40194705e-10 1.29320884e-09 -4.02668983e-11] [ 4.02668983e-11 -3.40194705e-10 1.29320884e-09] [-4.02668983e-11 3.40194705e-10 1.29320884e-09] [-4.02668983e-11 -3.40194705e-10 -1.29320884e-09] [ 4.02668983e-11 3.40194705e-10 -1.29320884e-09] [ 1.29320884e-09 4.02668983e-11 -3.40194705e-10] [ 1.29320884e-09 -4.02668983e-11 3.40194705e-10] [-1.29320884e-09 -4.02668983e-11 -3.40194705e-10] [-1.29320884e-09 4.02668983e-11 3.40194705e-10] [-3.40194705e-10 1.29320884e-09 4.02668983e-11] [ 3.40194705e-10 1.29320884e-09 -4.02668983e-11] [-3.40194705e-10 -1.29320884e-09 -4.02668983e-11] [ 3.40194705e-10 -1.29320884e-09 4.02668983e-11] [ 4.02668983e-11 -3.40194705e-10 1.29320884e-09] [-4.02668983e-11 3.40194705e-10 1.29320884e-09] [-4.02668983e-11 -3.40194705e-10 -1.29320884e-09] [ 4.02668983e-11 3.40194705e-10 -1.29320884e-09] [ 1.29320884e-09 4.02668983e-11 -3.40194705e-10] [ 1.29320884e-09 -4.02668983e-11 3.40194705e-10] [-1.29320884e-09 -4.02668983e-11 -3.40194705e-10] [-1.29320884e-09 4.02668983e-11 3.40194705e-10] [-3.40194705e-10 1.29320884e-09 4.02668983e-11] [ 3.40194705e-10 1.29320884e-09 -4.02668983e-11] [-3.40194705e-10 -1.29320884e-09 -4.02668983e-11] [ 3.40194705e-10 -1.29320884e-09 4.02668983e-11] [ 4.02668983e-11 -3.40194705e-10 1.29320884e-09] [-4.02668983e-11 3.40194705e-10 1.29320884e-09] [-4.02668983e-11 -3.40194705e-10 -1.29320884e-09] [ 4.02668983e-11 3.40194705e-10 -1.29320884e-09] [ 1.29320884e-09 4.02668983e-11 -3.40194705e-10] [ 1.29320884e-09 -4.02668983e-11 3.40194705e-10] [-1.29320884e-09 -4.02668983e-11 -3.40194705e-10] [-1.29320884e-09 4.02668983e-11 3.40194705e-10] [-3.40194705e-10 1.29320884e-09 4.02668983e-11] [ 3.40194705e-10 1.29320884e-09 -4.02668983e-11] [-3.40194705e-10 -1.29320884e-09 -4.02668983e-11] [ 3.40194705e-10 -1.29320884e-09 4.02668983e-11] [ 4.02668983e-11 -3.40194705e-10 1.29320884e-09] [-4.02668983e-11 3.40194705e-10 1.29320884e-09] [-4.02668983e-11 -3.40194705e-10 -1.29320884e-09] [ 4.02668983e-11 3.40194705e-10 -1.29320884e-09] [ 1.29320884e-09 4.02668983e-11 -3.40194705e-10] [ 1.29320884e-09 -4.02668983e-11 3.40194705e-10] [-1.29320884e-09 -4.02668983e-11 -3.40194705e-10] [-1.29320884e-09 4.02668983e-11 3.40194705e-10] [-3.40194705e-10 1.29320884e-09 4.02668983e-11] [ 3.40194705e-10 1.29320884e-09 -4.02668983e-11] [-3.40194705e-10 -1.29320884e-09 -4.02668983e-11] [ 3.40194705e-10 -1.29320884e-09 4.02668983e-11] [ 7.17909772e-10 -5.83898442e-10 -1.00442550e-09] [-7.17909772e-10 5.83898442e-10 -1.00442550e-09] [-7.17909772e-10 -5.83898442e-10 1.00442550e-09] [ 7.17909772e-10 5.83898442e-10 1.00442550e-09] [-1.00442550e-09 7.17909772e-10 -5.83898442e-10] [-1.00442550e-09 -7.17909772e-10 5.83898442e-10] [ 1.00442550e-09 -7.17909772e-10 -5.83898442e-10] [ 1.00442550e-09 7.17909772e-10 5.83898442e-10] [-5.83898442e-10 -1.00442550e-09 7.17909772e-10] [ 5.83898442e-10 -1.00442550e-09 -7.17909772e-10] [-5.83898442e-10 1.00442550e-09 -7.17909772e-10] [ 5.83898442e-10 1.00442550e-09 7.17909772e-10] [ 7.17909772e-10 -5.83898442e-10 -1.00442550e-09] [-7.17909772e-10 5.83898442e-10 -1.00442550e-09] [-7.17909772e-10 -5.83898442e-10 1.00442550e-09] [ 7.17909772e-10 5.83898442e-10 1.00442550e-09] [-1.00442550e-09 7.17909772e-10 -5.83898442e-10] [-1.00442550e-09 -7.17909772e-10 5.83898442e-10] [ 1.00442550e-09 -7.17909772e-10 -5.83898442e-10] [ 1.00442550e-09 7.17909772e-10 5.83898442e-10] [-5.83898442e-10 -1.00442550e-09 7.17909772e-10] [ 5.83898442e-10 -1.00442550e-09 -7.17909772e-10] [-5.83898442e-10 1.00442550e-09 -7.17909772e-10] [ 5.83898442e-10 1.00442550e-09 7.17909772e-10] [ 7.17909772e-10 -5.83898442e-10 -1.00442550e-09] [-7.17909772e-10 5.83898442e-10 -1.00442550e-09] [-7.17909772e-10 -5.83898442e-10 1.00442550e-09] [ 7.17909772e-10 5.83898442e-10 1.00442550e-09] [-1.00442550e-09 7.17909772e-10 -5.83898442e-10] [-1.00442550e-09 -7.17909772e-10 5.83898442e-10] [ 1.00442550e-09 -7.17909772e-10 -5.83898442e-10] [ 1.00442550e-09 7.17909772e-10 5.83898442e-10] [-5.83898442e-10 -1.00442550e-09 7.17909772e-10] [ 5.83898442e-10 -1.00442550e-09 -7.17909772e-10] [-5.83898442e-10 1.00442550e-09 -7.17909772e-10] [ 5.83898442e-10 1.00442550e-09 7.17909772e-10] [ 7.17909772e-10 -5.83898442e-10 -1.00442550e-09] [-7.17909772e-10 5.83898442e-10 -1.00442550e-09] [-7.17909772e-10 -5.83898442e-10 1.00442550e-09] [ 7.17909772e-10 5.83898442e-10 1.00442550e-09] [-1.00442550e-09 7.17909772e-10 -5.83898442e-10] [-1.00442550e-09 -7.17909772e-10 5.83898442e-10] [ 1.00442550e-09 -7.17909772e-10 -5.83898442e-10] [ 1.00442550e-09 7.17909772e-10 5.83898442e-10] [-5.83898442e-10 -1.00442550e-09 7.17909772e-10] [ 5.83898442e-10 -1.00442550e-09 -7.17909772e-10] [-5.83898442e-10 1.00442550e-09 -7.17909772e-10] [ 5.83898442e-10 1.00442550e-09 7.17909772e-10] [-7.17909772e-10 5.83898442e-10 1.00442550e-09] [ 7.17909772e-10 -5.83898442e-10 1.00442550e-09] [ 7.17909772e-10 5.83898442e-10 -1.00442550e-09] [-7.17909772e-10 -5.83898442e-10 -1.00442550e-09] [ 1.00442550e-09 -7.17909772e-10 5.83898442e-10] [ 1.00442550e-09 7.17909772e-10 -5.83898442e-10] [-1.00442550e-09 7.17909772e-10 5.83898442e-10] [-1.00442550e-09 -7.17909772e-10 -5.83898442e-10] [ 5.83898442e-10 1.00442550e-09 -7.17909772e-10] [-5.83898442e-10 1.00442550e-09 7.17909772e-10] [ 5.83898442e-10 -1.00442550e-09 7.17909772e-10] [-5.83898442e-10 -1.00442550e-09 -7.17909772e-10] [-7.17909772e-10 5.83898442e-10 1.00442550e-09] [ 7.17909772e-10 -5.83898442e-10 1.00442550e-09] [ 7.17909772e-10 5.83898442e-10 -1.00442550e-09] [-7.17909772e-10 -5.83898442e-10 -1.00442550e-09] [ 1.00442550e-09 -7.17909772e-10 5.83898442e-10] [ 1.00442550e-09 7.17909772e-10 -5.83898442e-10] [-1.00442550e-09 7.17909772e-10 5.83898442e-10] [-1.00442550e-09 -7.17909772e-10 -5.83898442e-10] [ 5.83898442e-10 1.00442550e-09 -7.17909772e-10] [-5.83898442e-10 1.00442550e-09 7.17909772e-10] [ 5.83898442e-10 -1.00442550e-09 7.17909772e-10] [-5.83898442e-10 -1.00442550e-09 -7.17909772e-10] [-7.17909772e-10 5.83898442e-10 1.00442550e-09] [ 7.17909772e-10 -5.83898442e-10 1.00442550e-09] [ 7.17909772e-10 5.83898442e-10 -1.00442550e-09] [-7.17909772e-10 -5.83898442e-10 -1.00442550e-09] [ 1.00442550e-09 -7.17909772e-10 5.83898442e-10] [ 1.00442550e-09 7.17909772e-10 -5.83898442e-10] [-1.00442550e-09 7.17909772e-10 5.83898442e-10] [-1.00442550e-09 -7.17909772e-10 -5.83898442e-10] [ 5.83898442e-10 1.00442550e-09 -7.17909772e-10] [-5.83898442e-10 1.00442550e-09 7.17909772e-10] [ 5.83898442e-10 -1.00442550e-09 7.17909772e-10] [-5.83898442e-10 -1.00442550e-09 -7.17909772e-10] [-7.17909772e-10 5.83898442e-10 1.00442550e-09] [ 7.17909772e-10 -5.83898442e-10 1.00442550e-09] [ 7.17909772e-10 5.83898442e-10 -1.00442550e-09] [-7.17909772e-10 -5.83898442e-10 -1.00442550e-09] [ 1.00442550e-09 -7.17909772e-10 5.83898442e-10] [ 1.00442550e-09 7.17909772e-10 -5.83898442e-10] [-1.00442550e-09 7.17909772e-10 5.83898442e-10] [-1.00442550e-09 -7.17909772e-10 -5.83898442e-10] [ 5.83898442e-10 1.00442550e-09 -7.17909772e-10] [-5.83898442e-10 1.00442550e-09 7.17909772e-10] [ 5.83898442e-10 -1.00442550e-09 7.17909772e-10] [-5.83898442e-10 -1.00442550e-09 -7.17909772e-10]] stress = [5.07112453e-12 5.07112453e-12 5.07112453e-12 0.00000000e+00 0.00000000e+00 4.83330483e-66] energy per atom = -6.730247526086822 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0