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_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== 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 -1633.902434 2.2647 BFGS: 1 16:45:43 -1639.580858 2.5230 BFGS: 2 16:45:43 -1650.177134 1.2824 BFGS: 3 16:45:44 -1657.633850 0.5393 BFGS: 4 16:45:46 -1660.049162 0.1500 BFGS: 5 16:45:47 -1660.076025 0.2197 BFGS: 6 16:45:48 -1660.088755 0.0275 BFGS: 7 16:45:50 -1660.089575 0.0031 BFGS: 8 16:45:51 -1660.089587 0.0015 BFGS: 9 16:45:52 -1660.089589 0.0006 BFGS: 10 16:45:52 -1660.089590 0.0004 BFGS: 11 16:45:53 -1660.089590 0.0003 BFGS: 12 16:45:55 -1660.089590 0.0001 BFGS: 13 16:45:56 -1660.089590 0.0001 BFGS: 14 16:45:57 -1660.089590 0.0001 BFGS: 15 16:45:58 -1660.089590 0.0000 BFGS: 16 16:46:00 -1660.089590 0.0000 BFGS: 17 16:46:01 -1660.089590 0.0000 BFGS: 18 16:46:03 -1660.089590 0.0000 BFGS: 19 16:46:04 -1660.089590 0.0000 BFGS: 20 16:46:05 -1660.089590 0.0000 BFGS: 21 16:46:06 -1660.089590 0.0000 BFGS: 22 16:46:07 -1660.089590 0.0000 BFGS: 23 16:46:09 -1660.089590 0.0000 Minimization converged after 23 steps. Maximum force component: 5.6786522938136245e-09 eV/Angstrom Maximum stress component: 4.99905067379853e-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 4.94609769e-02 7.57381663e-01] [2.19537487e-36 9.50539023e-01 7.57381663e-01] [0.00000000e+00 4.94609769e-02 2.42618337e-01] [1.11400762e-38 9.50539023e-01 2.42618337e-01] [7.57381663e-01 1.00000000e+00 4.94609769e-02] [7.57381663e-01 1.00000000e+00 9.50539023e-01] [2.42618337e-01 1.00000000e+00 4.94609769e-02] [2.42618337e-01 1.00000000e+00 9.50539023e-01] [4.94609769e-02 7.57381663e-01 1.00062426e-39] [9.50539023e-01 7.57381663e-01 2.00666681e-36] [4.94609769e-02 2.42618337e-01 0.00000000e+00] [9.50539023e-01 2.42618337e-01 2.02420739e-39] [1.63280692e-36 5.49460977e-01 2.57381663e-01] [0.00000000e+00 4.50539023e-01 2.57381663e-01] [7.06867281e-36 5.49460977e-01 7.42618337e-01] [0.00000000e+00 4.50539023e-01 7.42618337e-01] [7.57381663e-01 5.00000000e-01 5.49460977e-01] [7.57381663e-01 5.00000000e-01 4.50539023e-01] [2.42618337e-01 5.00000000e-01 5.49460977e-01] [2.42618337e-01 5.00000000e-01 4.50539023e-01] [4.94609769e-02 2.57381663e-01 5.00000000e-01] [9.50539023e-01 2.57381663e-01 5.00000000e-01] [4.94609769e-02 7.42618337e-01 5.00000000e-01] [9.50539023e-01 7.42618337e-01 5.00000000e-01] [5.00000000e-01 4.94609769e-02 2.57381663e-01] [5.00000000e-01 9.50539023e-01 2.57381663e-01] [5.00000000e-01 4.94609769e-02 7.42618337e-01] [5.00000000e-01 9.50539023e-01 7.42618337e-01] [2.57381663e-01 1.00000000e+00 5.49460977e-01] [2.57381663e-01 1.00000000e+00 4.50539023e-01] [7.42618337e-01 1.00000000e+00 5.49460977e-01] [7.42618337e-01 1.00000000e+00 4.50539023e-01] [5.49460977e-01 7.57381663e-01 5.00000000e-01] [4.50539023e-01 7.57381663e-01 5.00000000e-01] [5.49460977e-01 2.42618337e-01 5.00000000e-01] [4.50539023e-01 2.42618337e-01 5.00000000e-01] [5.00000000e-01 5.49460977e-01 7.57381663e-01] [5.00000000e-01 4.50539023e-01 7.57381663e-01] [5.00000000e-01 5.49460977e-01 2.42618337e-01] [5.00000000e-01 4.50539023e-01 2.42618337e-01] [2.57381663e-01 5.00000000e-01 4.94609769e-02] [2.57381663e-01 5.00000000e-01 9.50539023e-01] [7.42618337e-01 5.00000000e-01 4.94609769e-02] [7.42618337e-01 5.00000000e-01 9.50539023e-01] [5.49460977e-01 2.57381663e-01 6.12236641e-41] [4.50539023e-01 2.57381663e-01 1.84562140e-36] [5.49460977e-01 7.42618337e-01 0.00000000e+00] [4.50539023e-01 7.42618337e-01 2.02038092e-39] [5.99703678e-01 7.88433360e-01 5.81294398e-01] [4.00296322e-01 2.11566640e-01 5.81294398e-01] [4.00296322e-01 7.88433360e-01 4.18705602e-01] [5.99703678e-01 2.11566640e-01 4.18705602e-01] [5.81294398e-01 5.99703678e-01 7.88433360e-01] [5.81294398e-01 4.00296322e-01 2.11566640e-01] [4.18705602e-01 4.00296322e-01 7.88433360e-01] [4.18705602e-01 5.99703678e-01 2.11566640e-01] [7.88433360e-01 5.81294398e-01 5.99703678e-01] [2.11566640e-01 5.81294398e-01 4.00296322e-01] [7.88433360e-01 4.18705602e-01 4.00296322e-01] [2.11566640e-01 4.18705602e-01 5.99703678e-01] [5.99703678e-01 2.88433360e-01 8.12943977e-02] [4.00296322e-01 7.11566640e-01 8.12943977e-02] [4.00296322e-01 2.88433360e-01 9.18705602e-01] [5.99703678e-01 7.11566640e-01 9.18705602e-01] [5.81294398e-01 9.97036778e-02 2.88433360e-01] [5.81294398e-01 9.00296322e-01 7.11566640e-01] [4.18705602e-01 9.00296322e-01 2.88433360e-01] [4.18705602e-01 9.97036778e-02 7.11566640e-01] [7.88433360e-01 8.12943977e-02 9.97036778e-02] [2.11566640e-01 8.12943977e-02 9.00296322e-01] [7.88433360e-01 9.18705602e-01 9.00296322e-01] [2.11566640e-01 9.18705602e-01 9.97036778e-02] [9.97036778e-02 7.88433360e-01 8.12943977e-02] [9.00296322e-01 2.11566640e-01 8.12943977e-02] [9.00296322e-01 7.88433360e-01 9.18705602e-01] [9.97036778e-02 2.11566640e-01 9.18705602e-01] [8.12943977e-02 5.99703678e-01 2.88433360e-01] [8.12943977e-02 4.00296322e-01 7.11566640e-01] [9.18705602e-01 4.00296322e-01 2.88433360e-01] [9.18705602e-01 5.99703678e-01 7.11566640e-01] [2.88433360e-01 5.81294398e-01 9.97036778e-02] [7.11566640e-01 5.81294398e-01 9.00296322e-01] [2.88433360e-01 4.18705602e-01 9.00296322e-01] [7.11566640e-01 4.18705602e-01 9.97036778e-02] [9.97036778e-02 2.88433360e-01 5.81294398e-01] [9.00296322e-01 7.11566640e-01 5.81294398e-01] [9.00296322e-01 2.88433360e-01 4.18705602e-01] [9.97036778e-02 7.11566640e-01 4.18705602e-01] [8.12943977e-02 9.97036778e-02 7.88433360e-01] [8.12943977e-02 9.00296322e-01 2.11566640e-01] [9.18705602e-01 9.00296322e-01 7.88433360e-01] [9.18705602e-01 9.97036778e-02 2.11566640e-01] [2.88433360e-01 8.12943977e-02 5.99703678e-01] [7.11566640e-01 8.12943977e-02 4.00296322e-01] [2.88433360e-01 9.18705602e-01 4.00296322e-01] [7.11566640e-01 9.18705602e-01 5.99703678e-01] [4.00296322e-01 2.11566640e-01 4.18705602e-01] [5.99703678e-01 7.88433360e-01 4.18705602e-01] [5.99703678e-01 2.11566640e-01 5.81294398e-01] [4.00296322e-01 7.88433360e-01 5.81294398e-01] [4.18705602e-01 4.00296322e-01 2.11566640e-01] [4.18705602e-01 5.99703678e-01 7.88433360e-01] [5.81294398e-01 5.99703678e-01 2.11566640e-01] [5.81294398e-01 4.00296322e-01 7.88433360e-01] [2.11566640e-01 4.18705602e-01 4.00296322e-01] [7.88433360e-01 4.18705602e-01 5.99703678e-01] [2.11566640e-01 5.81294398e-01 5.99703678e-01] [7.88433360e-01 5.81294398e-01 4.00296322e-01] [4.00296322e-01 7.11566640e-01 9.18705602e-01] [5.99703678e-01 2.88433360e-01 9.18705602e-01] [5.99703678e-01 7.11566640e-01 8.12943977e-02] [4.00296322e-01 2.88433360e-01 8.12943977e-02] [4.18705602e-01 9.00296322e-01 7.11566640e-01] [4.18705602e-01 9.97036778e-02 2.88433360e-01] [5.81294398e-01 9.97036778e-02 7.11566640e-01] [5.81294398e-01 9.00296322e-01 2.88433360e-01] [2.11566640e-01 9.18705602e-01 9.00296322e-01] [7.88433360e-01 9.18705602e-01 9.97036778e-02] [2.11566640e-01 8.12943977e-02 9.97036778e-02] [7.88433360e-01 8.12943977e-02 9.00296322e-01] [9.00296322e-01 2.11566640e-01 9.18705602e-01] [9.97036778e-02 7.88433360e-01 9.18705602e-01] [9.97036778e-02 2.11566640e-01 8.12943977e-02] [9.00296322e-01 7.88433360e-01 8.12943977e-02] [9.18705602e-01 4.00296322e-01 7.11566640e-01] [9.18705602e-01 5.99703678e-01 2.88433360e-01] [8.12943977e-02 5.99703678e-01 7.11566640e-01] [8.12943977e-02 4.00296322e-01 2.88433360e-01] [7.11566640e-01 4.18705602e-01 9.00296322e-01] [2.88433360e-01 4.18705602e-01 9.97036778e-02] [7.11566640e-01 5.81294398e-01 9.97036778e-02] [2.88433360e-01 5.81294398e-01 9.00296322e-01] [9.00296322e-01 7.11566640e-01 4.18705602e-01] [9.97036778e-02 2.88433360e-01 4.18705602e-01] [9.97036778e-02 7.11566640e-01 5.81294398e-01] [9.00296322e-01 2.88433360e-01 5.81294398e-01] [9.18705602e-01 9.00296322e-01 2.11566640e-01] [9.18705602e-01 9.97036778e-02 7.88433360e-01] [8.12943977e-02 9.97036778e-02 2.11566640e-01] [8.12943977e-02 9.00296322e-01 7.88433360e-01] [7.11566640e-01 9.18705602e-01 4.00296322e-01] [2.88433360e-01 9.18705602e-01 5.99703678e-01] [7.11566640e-01 8.12943977e-02 5.99703678e-01] [2.88433360e-01 8.12943977e-02 4.00296322e-01] [6.80998076e-01 3.38676061e-01 5.02427009e-02] [3.19001924e-01 6.61323939e-01 5.02427009e-02] [3.19001924e-01 3.38676061e-01 9.49757299e-01] [6.80998076e-01 6.61323939e-01 9.49757299e-01] [5.02427009e-02 6.80998076e-01 3.38676061e-01] [5.02427009e-02 3.19001924e-01 6.61323939e-01] [9.49757299e-01 3.19001924e-01 3.38676061e-01] [9.49757299e-01 6.80998076e-01 6.61323939e-01] [3.38676061e-01 5.02427009e-02 6.80998076e-01] [6.61323939e-01 5.02427009e-02 3.19001924e-01] [3.38676061e-01 9.49757299e-01 3.19001924e-01] [6.61323939e-01 9.49757299e-01 6.80998076e-01] [6.80998076e-01 8.38676061e-01 5.50242701e-01] [3.19001924e-01 1.61323939e-01 5.50242701e-01] [3.19001924e-01 8.38676061e-01 4.49757299e-01] [6.80998076e-01 1.61323939e-01 4.49757299e-01] [5.02427009e-02 1.80998076e-01 8.38676061e-01] [5.02427009e-02 8.19001924e-01 1.61323939e-01] [9.49757299e-01 8.19001924e-01 8.38676061e-01] [9.49757299e-01 1.80998076e-01 1.61323939e-01] [3.38676061e-01 5.50242701e-01 1.80998076e-01] [6.61323939e-01 5.50242701e-01 8.19001924e-01] [3.38676061e-01 4.49757299e-01 8.19001924e-01] [6.61323939e-01 4.49757299e-01 1.80998076e-01] [1.80998076e-01 3.38676061e-01 5.50242701e-01] [8.19001924e-01 6.61323939e-01 5.50242701e-01] [8.19001924e-01 3.38676061e-01 4.49757299e-01] [1.80998076e-01 6.61323939e-01 4.49757299e-01] [5.50242701e-01 6.80998076e-01 8.38676061e-01] [5.50242701e-01 3.19001924e-01 1.61323939e-01] [4.49757299e-01 3.19001924e-01 8.38676061e-01] [4.49757299e-01 6.80998076e-01 1.61323939e-01] [8.38676061e-01 5.02427009e-02 1.80998076e-01] [1.61323939e-01 5.02427009e-02 8.19001924e-01] [8.38676061e-01 9.49757299e-01 8.19001924e-01] [1.61323939e-01 9.49757299e-01 1.80998076e-01] [1.80998076e-01 8.38676061e-01 5.02427009e-02] [8.19001924e-01 1.61323939e-01 5.02427009e-02] [8.19001924e-01 8.38676061e-01 9.49757299e-01] [1.80998076e-01 1.61323939e-01 9.49757299e-01] [5.50242701e-01 1.80998076e-01 3.38676061e-01] [5.50242701e-01 8.19001924e-01 6.61323939e-01] [4.49757299e-01 8.19001924e-01 3.38676061e-01] [4.49757299e-01 1.80998076e-01 6.61323939e-01] [8.38676061e-01 5.50242701e-01 6.80998076e-01] [1.61323939e-01 5.50242701e-01 3.19001924e-01] [8.38676061e-01 4.49757299e-01 3.19001924e-01] [1.61323939e-01 4.49757299e-01 6.80998076e-01] [3.19001924e-01 6.61323939e-01 9.49757299e-01] [6.80998076e-01 3.38676061e-01 9.49757299e-01] [6.80998076e-01 6.61323939e-01 5.02427009e-02] [3.19001924e-01 3.38676061e-01 5.02427009e-02] [9.49757299e-01 3.19001924e-01 6.61323939e-01] [9.49757299e-01 6.80998076e-01 3.38676061e-01] [5.02427009e-02 6.80998076e-01 6.61323939e-01] [5.02427009e-02 3.19001924e-01 3.38676061e-01] [6.61323939e-01 9.49757299e-01 3.19001924e-01] [3.38676061e-01 9.49757299e-01 6.80998076e-01] [6.61323939e-01 5.02427009e-02 6.80998076e-01] [3.38676061e-01 5.02427009e-02 3.19001924e-01] [3.19001924e-01 1.61323939e-01 4.49757299e-01] [6.80998076e-01 8.38676061e-01 4.49757299e-01] [6.80998076e-01 1.61323939e-01 5.50242701e-01] [3.19001924e-01 8.38676061e-01 5.50242701e-01] [9.49757299e-01 8.19001924e-01 1.61323939e-01] [9.49757299e-01 1.80998076e-01 8.38676061e-01] [5.02427009e-02 1.80998076e-01 1.61323939e-01] [5.02427009e-02 8.19001924e-01 8.38676061e-01] [6.61323939e-01 4.49757299e-01 8.19001924e-01] [3.38676061e-01 4.49757299e-01 1.80998076e-01] [6.61323939e-01 5.50242701e-01 1.80998076e-01] [3.38676061e-01 5.50242701e-01 8.19001924e-01] [8.19001924e-01 6.61323939e-01 4.49757299e-01] [1.80998076e-01 3.38676061e-01 4.49757299e-01] [1.80998076e-01 6.61323939e-01 5.50242701e-01] [8.19001924e-01 3.38676061e-01 5.50242701e-01] [4.49757299e-01 3.19001924e-01 1.61323939e-01] [4.49757299e-01 6.80998076e-01 8.38676061e-01] [5.50242701e-01 6.80998076e-01 1.61323939e-01] [5.50242701e-01 3.19001924e-01 8.38676061e-01] [1.61323939e-01 9.49757299e-01 8.19001924e-01] [8.38676061e-01 9.49757299e-01 1.80998076e-01] [1.61323939e-01 5.02427009e-02 1.80998076e-01] [8.38676061e-01 5.02427009e-02 8.19001924e-01] [8.19001924e-01 1.61323939e-01 9.49757299e-01] [1.80998076e-01 8.38676061e-01 9.49757299e-01] [1.80998076e-01 1.61323939e-01 5.02427009e-02] [8.19001924e-01 8.38676061e-01 5.02427009e-02] [4.49757299e-01 8.19001924e-01 6.61323939e-01] [4.49757299e-01 1.80998076e-01 3.38676061e-01] [5.50242701e-01 1.80998076e-01 6.61323939e-01] [5.50242701e-01 8.19001924e-01 3.38676061e-01] [1.61323939e-01 4.49757299e-01 3.19001924e-01] [8.38676061e-01 4.49757299e-01 6.80998076e-01] [1.61323939e-01 5.50242701e-01 6.80998076e-01] [8.38676061e-01 5.50242701e-01 3.19001924e-01]] cellpar = Cell([[14.912996393069369, -2.8143742928189923e-37, 0.0], [-2.7546615514766344e-37, 14.912996393069369, 0.0], [0.0, 0.0, 14.912996393069369]]) forces = [[ 1.04893508e-46 -5.67865229e-09 -1.64308534e-09] [-1.04893508e-46 5.67865229e-09 -1.64308534e-09] [-4.90178326e-31 -5.67865229e-09 1.64308534e-09] [-2.45089163e-31 5.67865229e-09 1.64308534e-09] [-1.64308534e-09 3.10082363e-47 -5.67865229e-09] [-1.64308534e-09 -6.12722908e-32 5.67865229e-09] [ 1.64308534e-09 -1.53180727e-32 -5.67865229e-09] [ 1.64308534e-09 -4.90178326e-31 5.67865229e-09] [-5.67865229e-09 -1.64308534e-09 -7.65903635e-33] [ 5.67865229e-09 -1.64308534e-09 7.65903635e-33] [-5.67865229e-09 1.64308534e-09 0.00000000e+00] [ 5.67865229e-09 1.64308534e-09 -4.90178326e-31] [ 1.04893508e-46 -5.67865229e-09 -1.64308534e-09] [-1.04893508e-46 5.67865229e-09 -1.64308534e-09] [-2.45089163e-31 -5.67865229e-09 1.64308534e-09] [-1.04893508e-46 5.67865229e-09 1.64308534e-09] [-1.64308534e-09 3.10082363e-47 -5.67865229e-09] [-1.64308534e-09 3.10082363e-47 5.67865229e-09] [ 1.64308534e-09 -2.45089163e-31 -5.67865229e-09] [ 1.64308534e-09 -9.80356653e-31 5.67865229e-09] [-5.67865229e-09 -1.64308534e-09 0.00000000e+00] [ 5.67865229e-09 -1.64308534e-09 0.00000000e+00] [-5.67865229e-09 1.64308534e-09 -2.45089163e-31] [ 5.67865229e-09 1.64308534e-09 -9.80356653e-31] [-1.53180727e-32 -5.67865229e-09 -1.64308534e-09] [-6.12722908e-32 5.67865229e-09 -1.64308534e-09] [-2.52748200e-31 -5.67865229e-09 1.64308534e-09] [-1.04893508e-46 5.67865229e-09 1.64308534e-09] [-1.64308534e-09 3.10082363e-47 -5.67865229e-09] [-1.64308534e-09 3.10082363e-47 5.67865229e-09] [ 1.64308534e-09 -2.45089163e-31 -5.67865229e-09] [ 1.64308534e-09 -9.80356653e-31 5.67865229e-09] [-5.67865229e-09 -1.64308534e-09 0.00000000e+00] [ 5.67865229e-09 -1.64308534e-09 0.00000000e+00] [-5.67865229e-09 1.64308534e-09 0.00000000e+00] [ 5.67865229e-09 1.64308534e-09 -4.90178326e-31] [ 1.04893508e-46 -5.67865229e-09 -1.64308534e-09] [-1.04893508e-46 5.67865229e-09 -1.64308534e-09] [-4.90178326e-31 -5.67865229e-09 1.64308534e-09] [-2.37430127e-31 5.67865229e-09 1.64308534e-09] [-1.64308534e-09 3.10082363e-47 -5.67865229e-09] [-1.64308534e-09 3.10082363e-47 5.67865229e-09] [ 1.64308534e-09 -3.10082363e-47 -5.67865229e-09] [ 1.64308534e-09 -4.90178326e-31 5.67865229e-09] [-5.67865229e-09 -1.64308534e-09 0.00000000e+00] [ 5.67865229e-09 -1.64308534e-09 -1.53180727e-32] [-5.67865229e-09 1.64308534e-09 -2.45089163e-31] [ 5.67865229e-09 1.64308534e-09 -9.80356653e-31] [-5.93297039e-10 7.10945630e-10 1.96828159e-09] [ 5.93297039e-10 -7.10945630e-10 1.96828159e-09] [ 5.93297039e-10 7.10945630e-10 -1.96828159e-09] [-5.93297039e-10 -7.10945630e-10 -1.96828159e-09] [ 1.96828159e-09 -5.93297039e-10 7.10945630e-10] [ 1.96828159e-09 5.93297039e-10 -7.10945630e-10] [-1.96828159e-09 5.93297039e-10 7.10945630e-10] [-1.96828159e-09 -5.93297039e-10 -7.10945630e-10] [ 7.10945630e-10 1.96828159e-09 -5.93297039e-10] [-7.10945630e-10 1.96828159e-09 5.93297039e-10] [ 7.10945630e-10 -1.96828159e-09 5.93297039e-10] [-7.10945630e-10 -1.96828159e-09 -5.93297039e-10] [-5.93297039e-10 7.10945630e-10 1.96828159e-09] [ 5.93297039e-10 -7.10945630e-10 1.96828159e-09] [ 5.93297039e-10 7.10945630e-10 -1.96828159e-09] [-5.93297039e-10 -7.10945630e-10 -1.96828159e-09] [ 1.96828159e-09 -5.93297039e-10 7.10945630e-10] [ 1.96828159e-09 5.93297039e-10 -7.10945630e-10] [-1.96828159e-09 5.93297039e-10 7.10945630e-10] [-1.96828159e-09 -5.93297039e-10 -7.10945630e-10] [ 7.10945630e-10 1.96828159e-09 -5.93297039e-10] [-7.10945630e-10 1.96828159e-09 5.93297039e-10] [ 7.10945630e-10 -1.96828159e-09 5.93297039e-10] [-7.10945630e-10 -1.96828159e-09 -5.93297039e-10] [-5.93297039e-10 7.10945630e-10 1.96828159e-09] [ 5.93297039e-10 -7.10945630e-10 1.96828159e-09] [ 5.93297039e-10 7.10945630e-10 -1.96828159e-09] [-5.93297039e-10 -7.10945630e-10 -1.96828159e-09] [ 1.96828159e-09 -5.93297039e-10 7.10945630e-10] [ 1.96828159e-09 5.93297039e-10 -7.10945630e-10] [-1.96828159e-09 5.93297039e-10 7.10945630e-10] [-1.96828159e-09 -5.93297039e-10 -7.10945630e-10] [ 7.10945630e-10 1.96828159e-09 -5.93297039e-10] [-7.10945630e-10 1.96828159e-09 5.93297039e-10] [ 7.10945630e-10 -1.96828159e-09 5.93297039e-10] [-7.10945630e-10 -1.96828159e-09 -5.93297039e-10] [-5.93297039e-10 7.10945630e-10 1.96828159e-09] [ 5.93297039e-10 -7.10945630e-10 1.96828159e-09] [ 5.93297039e-10 7.10945630e-10 -1.96828159e-09] [-5.93297039e-10 -7.10945630e-10 -1.96828159e-09] [ 1.96828159e-09 -5.93297039e-10 7.10945630e-10] [ 1.96828159e-09 5.93297039e-10 -7.10945630e-10] [-1.96828159e-09 5.93297039e-10 7.10945630e-10] [-1.96828159e-09 -5.93297039e-10 -7.10945630e-10] [ 7.10945630e-10 1.96828159e-09 -5.93297039e-10] [-7.10945630e-10 1.96828159e-09 5.93297039e-10] [ 7.10945630e-10 -1.96828159e-09 5.93297039e-10] [-7.10945630e-10 -1.96828159e-09 -5.93297039e-10] [ 5.93297039e-10 -7.10945630e-10 -1.96828159e-09] [-5.93297039e-10 7.10945630e-10 -1.96828159e-09] [-5.93297039e-10 -7.10945630e-10 1.96828159e-09] [ 5.93297039e-10 7.10945630e-10 1.96828159e-09] [-1.96828159e-09 5.93297039e-10 -7.10945630e-10] [-1.96828159e-09 -5.93297039e-10 7.10945630e-10] [ 1.96828159e-09 -5.93297039e-10 -7.10945630e-10] [ 1.96828159e-09 5.93297039e-10 7.10945630e-10] [-7.10945630e-10 -1.96828159e-09 5.93297039e-10] [ 7.10945630e-10 -1.96828159e-09 -5.93297039e-10] [-7.10945630e-10 1.96828159e-09 -5.93297039e-10] [ 7.10945630e-10 1.96828159e-09 5.93297039e-10] [ 5.93297039e-10 -7.10945630e-10 -1.96828159e-09] [-5.93297039e-10 7.10945630e-10 -1.96828159e-09] [-5.93297039e-10 -7.10945630e-10 1.96828159e-09] [ 5.93297039e-10 7.10945630e-10 1.96828159e-09] [-1.96828159e-09 5.93297039e-10 -7.10945630e-10] [-1.96828159e-09 -5.93297039e-10 7.10945630e-10] [ 1.96828159e-09 -5.93297039e-10 -7.10945630e-10] [ 1.96828159e-09 5.93297039e-10 7.10945630e-10] [-7.10945630e-10 -1.96828159e-09 5.93297039e-10] [ 7.10945630e-10 -1.96828159e-09 -5.93297039e-10] [-7.10945630e-10 1.96828159e-09 -5.93297039e-10] [ 7.10945630e-10 1.96828159e-09 5.93297039e-10] [ 5.93297039e-10 -7.10945630e-10 -1.96828159e-09] [-5.93297039e-10 7.10945630e-10 -1.96828159e-09] [-5.93297039e-10 -7.10945630e-10 1.96828159e-09] [ 5.93297039e-10 7.10945630e-10 1.96828159e-09] [-1.96828159e-09 5.93297039e-10 -7.10945630e-10] [-1.96828159e-09 -5.93297039e-10 7.10945630e-10] [ 1.96828159e-09 -5.93297039e-10 -7.10945630e-10] [ 1.96828159e-09 5.93297039e-10 7.10945630e-10] [-7.10945630e-10 -1.96828159e-09 5.93297039e-10] [ 7.10945630e-10 -1.96828159e-09 -5.93297039e-10] [-7.10945630e-10 1.96828159e-09 -5.93297039e-10] [ 7.10945630e-10 1.96828159e-09 5.93297039e-10] [ 5.93297039e-10 -7.10945630e-10 -1.96828159e-09] [-5.93297039e-10 7.10945630e-10 -1.96828159e-09] [-5.93297039e-10 -7.10945630e-10 1.96828159e-09] [ 5.93297039e-10 7.10945630e-10 1.96828159e-09] [-1.96828159e-09 5.93297039e-10 -7.10945630e-10] [-1.96828159e-09 -5.93297039e-10 7.10945630e-10] [ 1.96828159e-09 -5.93297039e-10 -7.10945630e-10] [ 1.96828159e-09 5.93297039e-10 7.10945630e-10] [-7.10945630e-10 -1.96828159e-09 5.93297039e-10] [ 7.10945630e-10 -1.96828159e-09 -5.93297039e-10] [-7.10945630e-10 1.96828159e-09 -5.93297039e-10] [ 7.10945630e-10 1.96828159e-09 5.93297039e-10] [ 2.61212282e-09 1.81225494e-09 3.13819733e-09] [-2.61212282e-09 -1.81225494e-09 3.13819733e-09] [-2.61212282e-09 1.81225494e-09 -3.13819733e-09] [ 2.61212282e-09 -1.81225494e-09 -3.13819733e-09] [ 3.13819733e-09 2.61212282e-09 1.81225494e-09] [ 3.13819733e-09 -2.61212282e-09 -1.81225494e-09] [-3.13819733e-09 -2.61212282e-09 1.81225494e-09] [-3.13819733e-09 2.61212282e-09 -1.81225494e-09] [ 1.81225494e-09 3.13819733e-09 2.61212282e-09] [-1.81225494e-09 3.13819733e-09 -2.61212282e-09] [ 1.81225494e-09 -3.13819733e-09 -2.61212282e-09] [-1.81225494e-09 -3.13819733e-09 2.61212282e-09] [ 2.61212282e-09 1.81225494e-09 3.13819733e-09] [-2.61212282e-09 -1.81225494e-09 3.13819733e-09] [-2.61212282e-09 1.81225494e-09 -3.13819733e-09] [ 2.61212282e-09 -1.81225494e-09 -3.13819733e-09] [ 3.13819733e-09 2.61212282e-09 1.81225494e-09] [ 3.13819733e-09 -2.61212282e-09 -1.81225494e-09] [-3.13819733e-09 -2.61212282e-09 1.81225494e-09] [-3.13819733e-09 2.61212282e-09 -1.81225494e-09] [ 1.81225494e-09 3.13819733e-09 2.61212282e-09] [-1.81225494e-09 3.13819733e-09 -2.61212282e-09] [ 1.81225494e-09 -3.13819733e-09 -2.61212282e-09] [-1.81225494e-09 -3.13819733e-09 2.61212282e-09] [ 2.61212282e-09 1.81225494e-09 3.13819733e-09] [-2.61212282e-09 -1.81225494e-09 3.13819733e-09] [-2.61212282e-09 1.81225494e-09 -3.13819733e-09] [ 2.61212282e-09 -1.81225494e-09 -3.13819733e-09] [ 3.13819733e-09 2.61212282e-09 1.81225494e-09] [ 3.13819733e-09 -2.61212282e-09 -1.81225494e-09] [-3.13819733e-09 -2.61212282e-09 1.81225494e-09] [-3.13819733e-09 2.61212282e-09 -1.81225494e-09] [ 1.81225494e-09 3.13819733e-09 2.61212282e-09] [-1.81225494e-09 3.13819733e-09 -2.61212282e-09] [ 1.81225494e-09 -3.13819733e-09 -2.61212282e-09] [-1.81225494e-09 -3.13819733e-09 2.61212282e-09] [ 2.61212282e-09 1.81225494e-09 3.13819733e-09] [-2.61212282e-09 -1.81225494e-09 3.13819733e-09] [-2.61212282e-09 1.81225494e-09 -3.13819733e-09] [ 2.61212282e-09 -1.81225494e-09 -3.13819733e-09] [ 3.13819733e-09 2.61212282e-09 1.81225494e-09] [ 3.13819733e-09 -2.61212282e-09 -1.81225494e-09] [-3.13819733e-09 -2.61212282e-09 1.81225494e-09] [-3.13819733e-09 2.61212282e-09 -1.81225494e-09] [ 1.81225494e-09 3.13819733e-09 2.61212282e-09] [-1.81225494e-09 3.13819733e-09 -2.61212282e-09] [ 1.81225494e-09 -3.13819733e-09 -2.61212282e-09] [-1.81225494e-09 -3.13819733e-09 2.61212282e-09] [-2.61212282e-09 -1.81225494e-09 -3.13819733e-09] [ 2.61212282e-09 1.81225494e-09 -3.13819733e-09] [ 2.61212282e-09 -1.81225494e-09 3.13819733e-09] [-2.61212282e-09 1.81225494e-09 3.13819733e-09] [-3.13819733e-09 -2.61212282e-09 -1.81225494e-09] [-3.13819733e-09 2.61212282e-09 1.81225494e-09] [ 3.13819733e-09 2.61212282e-09 -1.81225494e-09] [ 3.13819733e-09 -2.61212282e-09 1.81225494e-09] [-1.81225494e-09 -3.13819733e-09 -2.61212282e-09] [ 1.81225494e-09 -3.13819733e-09 2.61212282e-09] [-1.81225494e-09 3.13819733e-09 2.61212282e-09] [ 1.81225494e-09 3.13819733e-09 -2.61212282e-09] [-2.61212282e-09 -1.81225494e-09 -3.13819733e-09] [ 2.61212282e-09 1.81225494e-09 -3.13819733e-09] [ 2.61212282e-09 -1.81225494e-09 3.13819733e-09] [-2.61212282e-09 1.81225494e-09 3.13819733e-09] [-3.13819733e-09 -2.61212282e-09 -1.81225494e-09] [-3.13819733e-09 2.61212282e-09 1.81225494e-09] [ 3.13819733e-09 2.61212282e-09 -1.81225494e-09] [ 3.13819733e-09 -2.61212282e-09 1.81225494e-09] [-1.81225494e-09 -3.13819733e-09 -2.61212282e-09] [ 1.81225494e-09 -3.13819733e-09 2.61212282e-09] [-1.81225494e-09 3.13819733e-09 2.61212282e-09] [ 1.81225494e-09 3.13819733e-09 -2.61212282e-09] [-2.61212282e-09 -1.81225494e-09 -3.13819733e-09] [ 2.61212282e-09 1.81225494e-09 -3.13819733e-09] [ 2.61212282e-09 -1.81225494e-09 3.13819733e-09] [-2.61212282e-09 1.81225494e-09 3.13819733e-09] [-3.13819733e-09 -2.61212282e-09 -1.81225494e-09] [-3.13819733e-09 2.61212282e-09 1.81225494e-09] [ 3.13819733e-09 2.61212282e-09 -1.81225494e-09] [ 3.13819733e-09 -2.61212282e-09 1.81225494e-09] [-1.81225494e-09 -3.13819733e-09 -2.61212282e-09] [ 1.81225494e-09 -3.13819733e-09 2.61212282e-09] [-1.81225494e-09 3.13819733e-09 2.61212282e-09] [ 1.81225494e-09 3.13819733e-09 -2.61212282e-09] [-2.61212282e-09 -1.81225494e-09 -3.13819733e-09] [ 2.61212282e-09 1.81225494e-09 -3.13819733e-09] [ 2.61212282e-09 -1.81225494e-09 3.13819733e-09] [-2.61212282e-09 1.81225494e-09 3.13819733e-09] [-3.13819733e-09 -2.61212282e-09 -1.81225494e-09] [-3.13819733e-09 2.61212282e-09 1.81225494e-09] [ 3.13819733e-09 2.61212282e-09 -1.81225494e-09] [ 3.13819733e-09 -2.61212282e-09 1.81225494e-09] [-1.81225494e-09 -3.13819733e-09 -2.61212282e-09] [ 1.81225494e-09 -3.13819733e-09 2.61212282e-09] [-1.81225494e-09 3.13819733e-09 2.61212282e-09] [ 1.81225494e-09 3.13819733e-09 -2.61212282e-09]] stress = [-4.99905067e-11 -4.99905067e-11 -4.99905067e-11 0.00000000e+00 0.00000000e+00 -2.95589744e-34] energy per atom = -6.917039959288198 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0