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_2005SiII_SiC__MO_408791041969_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 15:01:57 -1633.902415 2.264694 BFGS: 1 15:01:58 -1639.580839 2.523014 BFGS: 2 15:01:58 -1650.177116 1.282392 BFGS: 3 15:01:59 -1657.633832 0.539340 BFGS: 4 15:02:00 -1660.049143 0.150014 BFGS: 5 15:02:01 -1660.076007 0.219691 BFGS: 6 15:02:02 -1660.088737 0.027482 BFGS: 7 15:02:03 -1660.089557 0.003120 BFGS: 8 15:02:04 -1660.089569 0.001526 BFGS: 9 15:02:04 -1660.089571 0.000605 BFGS: 10 15:02:06 -1660.089572 0.000400 BFGS: 11 15:02:07 -1660.089572 0.000269 BFGS: 12 15:02:08 -1660.089572 0.000137 BFGS: 13 15:02:09 -1660.089572 0.000096 BFGS: 14 15:02:10 -1660.089572 0.000061 BFGS: 15 15:02:10 -1660.089572 0.000028 BFGS: 16 15:02:11 -1660.089572 0.000015 BFGS: 17 15:02:12 -1660.089572 0.000008 BFGS: 18 15:02:12 -1660.089572 0.000002 BFGS: 19 15:02:13 -1660.089572 0.000001 BFGS: 20 15:02:14 -1660.089572 0.000000 BFGS: 21 15:02:15 -1660.089572 0.000000 BFGS: 22 15:02:15 -1660.089572 0.000000 BFGS: 23 15:02:16 -1660.089572 0.000000 Minimization converged after 23 steps. Maximum force component: 5.678652661547038e-09 eV/Angstrom Maximum stress component: 4.998931896640113e-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 = [[4.33122537e-37 4.94609769e-02 7.57381663e-01] [0.00000000e+00 9.50539023e-01 7.57381663e-01] [1.96304744e-36 4.94609769e-02 2.42618337e-01] [0.00000000e+00 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 0.00000000e+00] [9.50539023e-01 7.57381663e-01 0.00000000e+00] [4.94609769e-02 2.42618337e-01 1.07747222e-38] [9.50539023e-01 2.42618337e-01 2.32654118e-38] [3.51612567e-36 5.49460977e-01 2.57381663e-01] [1.67809798e-36 4.50539023e-01 2.57381663e-01] [0.00000000e+00 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 0.00000000e+00] [4.50539023e-01 2.57381663e-01 0.00000000e+00] [5.49460977e-01 7.42618337e-01 1.16318535e-38] [4.50539023e-01 7.42618337e-01 2.25308787e-38] [5.99703678e-01 7.88433359e-01 5.81294398e-01] [4.00296322e-01 2.11566641e-01 5.81294398e-01] [4.00296322e-01 7.88433359e-01 4.18705602e-01] [5.99703678e-01 2.11566641e-01 4.18705602e-01] [5.81294398e-01 5.99703678e-01 7.88433359e-01] [5.81294398e-01 4.00296322e-01 2.11566641e-01] [4.18705602e-01 4.00296322e-01 7.88433359e-01] [4.18705602e-01 5.99703678e-01 2.11566641e-01] [7.88433359e-01 5.81294398e-01 5.99703678e-01] [2.11566641e-01 5.81294398e-01 4.00296322e-01] [7.88433359e-01 4.18705602e-01 4.00296322e-01] [2.11566641e-01 4.18705602e-01 5.99703678e-01] [5.99703678e-01 2.88433359e-01 8.12943978e-02] [4.00296322e-01 7.11566641e-01 8.12943978e-02] [4.00296322e-01 2.88433359e-01 9.18705602e-01] [5.99703678e-01 7.11566641e-01 9.18705602e-01] [5.81294398e-01 9.97036779e-02 2.88433359e-01] [5.81294398e-01 9.00296322e-01 7.11566641e-01] [4.18705602e-01 9.00296322e-01 2.88433359e-01] [4.18705602e-01 9.97036779e-02 7.11566641e-01] [7.88433359e-01 8.12943978e-02 9.97036779e-02] [2.11566641e-01 8.12943978e-02 9.00296322e-01] [7.88433359e-01 9.18705602e-01 9.00296322e-01] [2.11566641e-01 9.18705602e-01 9.97036779e-02] [9.97036779e-02 7.88433359e-01 8.12943978e-02] [9.00296322e-01 2.11566641e-01 8.12943978e-02] [9.00296322e-01 7.88433359e-01 9.18705602e-01] [9.97036779e-02 2.11566641e-01 9.18705602e-01] [8.12943978e-02 5.99703678e-01 2.88433359e-01] [8.12943978e-02 4.00296322e-01 7.11566641e-01] [9.18705602e-01 4.00296322e-01 2.88433359e-01] [9.18705602e-01 5.99703678e-01 7.11566641e-01] [2.88433359e-01 5.81294398e-01 9.97036779e-02] [7.11566641e-01 5.81294398e-01 9.00296322e-01] [2.88433359e-01 4.18705602e-01 9.00296322e-01] [7.11566641e-01 4.18705602e-01 9.97036779e-02] [9.97036779e-02 2.88433359e-01 5.81294398e-01] [9.00296322e-01 7.11566641e-01 5.81294398e-01] [9.00296322e-01 2.88433359e-01 4.18705602e-01] [9.97036779e-02 7.11566641e-01 4.18705602e-01] [8.12943978e-02 9.97036779e-02 7.88433359e-01] [8.12943978e-02 9.00296322e-01 2.11566641e-01] [9.18705602e-01 9.00296322e-01 7.88433359e-01] [9.18705602e-01 9.97036779e-02 2.11566641e-01] [2.88433359e-01 8.12943978e-02 5.99703678e-01] [7.11566641e-01 8.12943978e-02 4.00296322e-01] [2.88433359e-01 9.18705602e-01 4.00296322e-01] [7.11566641e-01 9.18705602e-01 5.99703678e-01] [4.00296322e-01 2.11566641e-01 4.18705602e-01] [5.99703678e-01 7.88433359e-01 4.18705602e-01] [5.99703678e-01 2.11566641e-01 5.81294398e-01] [4.00296322e-01 7.88433359e-01 5.81294398e-01] [4.18705602e-01 4.00296322e-01 2.11566641e-01] [4.18705602e-01 5.99703678e-01 7.88433359e-01] [5.81294398e-01 5.99703678e-01 2.11566641e-01] [5.81294398e-01 4.00296322e-01 7.88433359e-01] [2.11566641e-01 4.18705602e-01 4.00296322e-01] [7.88433359e-01 4.18705602e-01 5.99703678e-01] [2.11566641e-01 5.81294398e-01 5.99703678e-01] [7.88433359e-01 5.81294398e-01 4.00296322e-01] [4.00296322e-01 7.11566641e-01 9.18705602e-01] [5.99703678e-01 2.88433359e-01 9.18705602e-01] [5.99703678e-01 7.11566641e-01 8.12943978e-02] [4.00296322e-01 2.88433359e-01 8.12943978e-02] [4.18705602e-01 9.00296322e-01 7.11566641e-01] [4.18705602e-01 9.97036779e-02 2.88433359e-01] [5.81294398e-01 9.97036779e-02 7.11566641e-01] [5.81294398e-01 9.00296322e-01 2.88433359e-01] [2.11566641e-01 9.18705602e-01 9.00296322e-01] [7.88433359e-01 9.18705602e-01 9.97036779e-02] [2.11566641e-01 8.12943978e-02 9.97036779e-02] [7.88433359e-01 8.12943978e-02 9.00296322e-01] [9.00296322e-01 2.11566641e-01 9.18705602e-01] [9.97036779e-02 7.88433359e-01 9.18705602e-01] [9.97036779e-02 2.11566641e-01 8.12943978e-02] [9.00296322e-01 7.88433359e-01 8.12943978e-02] [9.18705602e-01 4.00296322e-01 7.11566641e-01] [9.18705602e-01 5.99703678e-01 2.88433359e-01] [8.12943978e-02 5.99703678e-01 7.11566641e-01] [8.12943978e-02 4.00296322e-01 2.88433359e-01] [7.11566641e-01 4.18705602e-01 9.00296322e-01] [2.88433359e-01 4.18705602e-01 9.97036779e-02] [7.11566641e-01 5.81294398e-01 9.97036779e-02] [2.88433359e-01 5.81294398e-01 9.00296322e-01] [9.00296322e-01 7.11566641e-01 4.18705602e-01] [9.97036779e-02 2.88433359e-01 4.18705602e-01] [9.97036779e-02 7.11566641e-01 5.81294398e-01] [9.00296322e-01 2.88433359e-01 5.81294398e-01] [9.18705602e-01 9.00296322e-01 2.11566641e-01] [9.18705602e-01 9.97036779e-02 7.88433359e-01] [8.12943978e-02 9.97036779e-02 2.11566641e-01] [8.12943978e-02 9.00296322e-01 7.88433359e-01] [7.11566641e-01 9.18705602e-01 4.00296322e-01] [2.88433359e-01 9.18705602e-01 5.99703678e-01] [7.11566641e-01 8.12943978e-02 5.99703678e-01] [2.88433359e-01 8.12943978e-02 4.00296322e-01] [6.80998076e-01 3.38676060e-01 5.02427010e-02] [3.19001924e-01 6.61323940e-01 5.02427010e-02] [3.19001924e-01 3.38676060e-01 9.49757299e-01] [6.80998076e-01 6.61323940e-01 9.49757299e-01] [5.02427010e-02 6.80998076e-01 3.38676060e-01] [5.02427010e-02 3.19001924e-01 6.61323940e-01] [9.49757299e-01 3.19001924e-01 3.38676060e-01] [9.49757299e-01 6.80998076e-01 6.61323940e-01] [3.38676060e-01 5.02427010e-02 6.80998076e-01] [6.61323940e-01 5.02427010e-02 3.19001924e-01] [3.38676060e-01 9.49757299e-01 3.19001924e-01] [6.61323940e-01 9.49757299e-01 6.80998076e-01] [6.80998076e-01 8.38676060e-01 5.50242701e-01] [3.19001924e-01 1.61323940e-01 5.50242701e-01] [3.19001924e-01 8.38676060e-01 4.49757299e-01] [6.80998076e-01 1.61323940e-01 4.49757299e-01] [5.02427010e-02 1.80998076e-01 8.38676060e-01] [5.02427010e-02 8.19001924e-01 1.61323940e-01] [9.49757299e-01 8.19001924e-01 8.38676060e-01] [9.49757299e-01 1.80998076e-01 1.61323940e-01] [3.38676060e-01 5.50242701e-01 1.80998076e-01] [6.61323940e-01 5.50242701e-01 8.19001924e-01] [3.38676060e-01 4.49757299e-01 8.19001924e-01] [6.61323940e-01 4.49757299e-01 1.80998076e-01] [1.80998076e-01 3.38676060e-01 5.50242701e-01] [8.19001924e-01 6.61323940e-01 5.50242701e-01] [8.19001924e-01 3.38676060e-01 4.49757299e-01] [1.80998076e-01 6.61323940e-01 4.49757299e-01] [5.50242701e-01 6.80998076e-01 8.38676060e-01] [5.50242701e-01 3.19001924e-01 1.61323940e-01] [4.49757299e-01 3.19001924e-01 8.38676060e-01] [4.49757299e-01 6.80998076e-01 1.61323940e-01] [8.38676060e-01 5.02427010e-02 1.80998076e-01] [1.61323940e-01 5.02427010e-02 8.19001924e-01] [8.38676060e-01 9.49757299e-01 8.19001924e-01] [1.61323940e-01 9.49757299e-01 1.80998076e-01] [1.80998076e-01 8.38676060e-01 5.02427010e-02] [8.19001924e-01 1.61323940e-01 5.02427010e-02] [8.19001924e-01 8.38676060e-01 9.49757299e-01] [1.80998076e-01 1.61323940e-01 9.49757299e-01] [5.50242701e-01 1.80998076e-01 3.38676060e-01] [5.50242701e-01 8.19001924e-01 6.61323940e-01] [4.49757299e-01 8.19001924e-01 3.38676060e-01] [4.49757299e-01 1.80998076e-01 6.61323940e-01] [8.38676060e-01 5.50242701e-01 6.80998076e-01] [1.61323940e-01 5.50242701e-01 3.19001924e-01] [8.38676060e-01 4.49757299e-01 3.19001924e-01] [1.61323940e-01 4.49757299e-01 6.80998076e-01] [3.19001924e-01 6.61323940e-01 9.49757299e-01] [6.80998076e-01 3.38676060e-01 9.49757299e-01] [6.80998076e-01 6.61323940e-01 5.02427010e-02] [3.19001924e-01 3.38676060e-01 5.02427010e-02] [9.49757299e-01 3.19001924e-01 6.61323940e-01] [9.49757299e-01 6.80998076e-01 3.38676060e-01] [5.02427010e-02 6.80998076e-01 6.61323940e-01] [5.02427010e-02 3.19001924e-01 3.38676060e-01] [6.61323940e-01 9.49757299e-01 3.19001924e-01] [3.38676060e-01 9.49757299e-01 6.80998076e-01] [6.61323940e-01 5.02427010e-02 6.80998076e-01] [3.38676060e-01 5.02427010e-02 3.19001924e-01] [3.19001924e-01 1.61323940e-01 4.49757299e-01] [6.80998076e-01 8.38676060e-01 4.49757299e-01] [6.80998076e-01 1.61323940e-01 5.50242701e-01] [3.19001924e-01 8.38676060e-01 5.50242701e-01] [9.49757299e-01 8.19001924e-01 1.61323940e-01] [9.49757299e-01 1.80998076e-01 8.38676060e-01] [5.02427010e-02 1.80998076e-01 1.61323940e-01] [5.02427010e-02 8.19001924e-01 8.38676060e-01] [6.61323940e-01 4.49757299e-01 8.19001924e-01] [3.38676060e-01 4.49757299e-01 1.80998076e-01] [6.61323940e-01 5.50242701e-01 1.80998076e-01] [3.38676060e-01 5.50242701e-01 8.19001924e-01] [8.19001924e-01 6.61323940e-01 4.49757299e-01] [1.80998076e-01 3.38676060e-01 4.49757299e-01] [1.80998076e-01 6.61323940e-01 5.50242701e-01] [8.19001924e-01 3.38676060e-01 5.50242701e-01] [4.49757299e-01 3.19001924e-01 1.61323940e-01] [4.49757299e-01 6.80998076e-01 8.38676060e-01] [5.50242701e-01 6.80998076e-01 1.61323940e-01] [5.50242701e-01 3.19001924e-01 8.38676060e-01] [1.61323940e-01 9.49757299e-01 8.19001924e-01] [8.38676060e-01 9.49757299e-01 1.80998076e-01] [1.61323940e-01 5.02427010e-02 1.80998076e-01] [8.38676060e-01 5.02427010e-02 8.19001924e-01] [8.19001924e-01 1.61323940e-01 9.49757299e-01] [1.80998076e-01 8.38676060e-01 9.49757299e-01] [1.80998076e-01 1.61323940e-01 5.02427010e-02] [8.19001924e-01 8.38676060e-01 5.02427010e-02] [4.49757299e-01 8.19001924e-01 6.61323940e-01] [4.49757299e-01 1.80998076e-01 3.38676060e-01] [5.50242701e-01 1.80998076e-01 6.61323940e-01] [5.50242701e-01 8.19001924e-01 3.38676060e-01] [1.61323940e-01 4.49757299e-01 3.19001924e-01] [8.38676060e-01 4.49757299e-01 6.80998076e-01] [1.61323940e-01 5.50242701e-01 6.80998076e-01] [8.38676060e-01 5.50242701e-01 3.19001924e-01]] cellpar = Cell([[14.912996393392586, 2.4086966258553707e-37, 0.0], [-3.5393721451647926e-37, 14.912996393392586, 0.0], [0.0, 0.0, 14.912996393392586]]) forces = [[-3.67633745e-31 -5.67865266e-09 -1.64308211e-09] [ 1.83816872e-31 5.67865266e-09 -1.64308211e-09] [ 3.67633745e-31 -5.67865266e-09 1.64308211e-09] [-2.45089163e-31 5.67865266e-09 1.64308211e-09] [-1.64308211e-09 -2.65385052e-47 -5.67865266e-09] [-1.64308211e-09 -2.65385052e-47 5.67865266e-09] [ 1.64308211e-09 2.65385052e-47 -5.67865266e-09] [ 1.64308211e-09 4.90178326e-31 5.67865266e-09] [-5.67865266e-09 -1.64308211e-09 -1.22544582e-31] [ 5.67865266e-09 -1.64308211e-09 -1.22544582e-31] [-5.67865266e-09 1.64308211e-09 -4.90178326e-31] [ 5.67865266e-09 1.64308211e-09 0.00000000e+00] [-6.12722908e-32 -5.67865266e-09 -1.64308211e-09] [-2.45089163e-31 5.67865266e-09 -1.64308211e-09] [-3.36997599e-31 -5.67865266e-09 1.64308211e-09] [ 2.45089163e-31 5.67865266e-09 1.64308211e-09] [-1.64308211e-09 4.59542181e-31 -5.67865266e-09] [-1.64308211e-09 -1.22544582e-31 5.67865266e-09] [ 1.64308211e-09 -4.28906036e-31 -5.67865266e-09] [ 1.64308211e-09 1.83816872e-31 5.67865266e-09] [-5.67865266e-09 -1.64308211e-09 2.45089163e-31] [ 5.67865266e-09 -1.64308211e-09 -2.45089163e-31] [-5.67865266e-09 1.64308211e-09 0.00000000e+00] [ 5.67865266e-09 1.64308211e-09 0.00000000e+00] [ 1.34774156e-46 -5.67865266e-09 -1.64308211e-09] [ 4.90178326e-31 5.67865266e-09 -1.64308211e-09] [ 4.90178326e-31 -5.67865266e-09 1.64308211e-09] [-1.34774156e-46 5.67865266e-09 1.64308211e-09] [-1.64308211e-09 -2.65385052e-47 -5.67865266e-09] [-1.64308211e-09 -2.65385052e-47 5.67865266e-09] [ 1.64308211e-09 2.65385052e-47 -5.67865266e-09] [ 1.64308211e-09 2.45089163e-31 5.67865266e-09] [-5.67865266e-09 -1.64308211e-09 2.14453018e-31] [ 5.67865266e-09 -1.64308211e-09 -1.22544582e-31] [-5.67865266e-09 1.64308211e-09 -1.22544582e-31] [ 5.67865266e-09 1.64308211e-09 3.06361454e-31] [ 1.34774156e-46 -5.67865266e-09 -1.64308211e-09] [-1.34774156e-46 5.67865266e-09 -1.64308211e-09] [ 4.90178326e-31 -5.67865266e-09 1.64308211e-09] [ 2.45089163e-31 5.67865266e-09 1.64308211e-09] [-1.64308211e-09 2.45089163e-31 -5.67865266e-09] [-1.64308211e-09 -1.22544582e-31 5.67865266e-09] [ 1.64308211e-09 -1.22544582e-31 -5.67865266e-09] [ 1.64308211e-09 -9.19084362e-32 5.67865266e-09] [-5.67865266e-09 -1.64308211e-09 4.90178326e-31] [ 5.67865266e-09 -1.64308211e-09 -1.22544582e-31] [-5.67865266e-09 1.64308211e-09 0.00000000e+00] [ 5.67865266e-09 1.64308211e-09 0.00000000e+00] [-5.93345905e-10 7.10947512e-10 1.96826700e-09] [ 5.93345905e-10 -7.10947512e-10 1.96826700e-09] [ 5.93345905e-10 7.10947512e-10 -1.96826700e-09] [-5.93345905e-10 -7.10947512e-10 -1.96826700e-09] [ 1.96826700e-09 -5.93345905e-10 7.10947512e-10] [ 1.96826700e-09 5.93345905e-10 -7.10947512e-10] [-1.96826700e-09 5.93345905e-10 7.10947512e-10] [-1.96826700e-09 -5.93345905e-10 -7.10947512e-10] [ 7.10947512e-10 1.96826700e-09 -5.93345905e-10] [-7.10947512e-10 1.96826700e-09 5.93345905e-10] [ 7.10947512e-10 -1.96826700e-09 5.93345905e-10] [-7.10947512e-10 -1.96826700e-09 -5.93345905e-10] [-5.93345905e-10 7.10947512e-10 1.96826700e-09] [ 5.93345905e-10 -7.10947512e-10 1.96826700e-09] [ 5.93345905e-10 7.10947512e-10 -1.96826700e-09] [-5.93345905e-10 -7.10947512e-10 -1.96826700e-09] [ 1.96826700e-09 -5.93345905e-10 7.10947512e-10] [ 1.96826700e-09 5.93345905e-10 -7.10947512e-10] [-1.96826700e-09 5.93345905e-10 7.10947512e-10] [-1.96826700e-09 -5.93345905e-10 -7.10947512e-10] [ 7.10947512e-10 1.96826700e-09 -5.93345905e-10] [-7.10947512e-10 1.96826700e-09 5.93345905e-10] [ 7.10947512e-10 -1.96826700e-09 5.93345905e-10] [-7.10947512e-10 -1.96826700e-09 -5.93345905e-10] [-5.93345905e-10 7.10947512e-10 1.96826700e-09] [ 5.93345905e-10 -7.10947512e-10 1.96826700e-09] [ 5.93345905e-10 7.10947512e-10 -1.96826700e-09] [-5.93345905e-10 -7.10947512e-10 -1.96826700e-09] [ 1.96826700e-09 -5.93345905e-10 7.10947512e-10] [ 1.96826700e-09 5.93345905e-10 -7.10947512e-10] [-1.96826700e-09 5.93345905e-10 7.10947512e-10] [-1.96826700e-09 -5.93345905e-10 -7.10947512e-10] [ 7.10947512e-10 1.96826700e-09 -5.93345905e-10] [-7.10947512e-10 1.96826700e-09 5.93345905e-10] [ 7.10947512e-10 -1.96826700e-09 5.93345905e-10] [-7.10947512e-10 -1.96826700e-09 -5.93345905e-10] [-5.93345905e-10 7.10947512e-10 1.96826700e-09] [ 5.93345905e-10 -7.10947512e-10 1.96826700e-09] [ 5.93345905e-10 7.10947512e-10 -1.96826700e-09] [-5.93345905e-10 -7.10947512e-10 -1.96826700e-09] [ 1.96826700e-09 -5.93345905e-10 7.10947512e-10] [ 1.96826700e-09 5.93345905e-10 -7.10947512e-10] [-1.96826700e-09 5.93345905e-10 7.10947512e-10] [-1.96826700e-09 -5.93345905e-10 -7.10947512e-10] [ 7.10947512e-10 1.96826700e-09 -5.93345905e-10] [-7.10947512e-10 1.96826700e-09 5.93345905e-10] [ 7.10947512e-10 -1.96826700e-09 5.93345905e-10] [-7.10947512e-10 -1.96826700e-09 -5.93345905e-10] [ 5.93345905e-10 -7.10947512e-10 -1.96826700e-09] [-5.93345905e-10 7.10947512e-10 -1.96826700e-09] [-5.93345905e-10 -7.10947512e-10 1.96826700e-09] [ 5.93345905e-10 7.10947512e-10 1.96826700e-09] [-1.96826700e-09 5.93345905e-10 -7.10947512e-10] [-1.96826700e-09 -5.93345905e-10 7.10947512e-10] [ 1.96826700e-09 -5.93345905e-10 -7.10947512e-10] [ 1.96826700e-09 5.93345905e-10 7.10947512e-10] [-7.10947512e-10 -1.96826700e-09 5.93345905e-10] [ 7.10947512e-10 -1.96826700e-09 -5.93345905e-10] [-7.10947512e-10 1.96826700e-09 -5.93345905e-10] [ 7.10947512e-10 1.96826700e-09 5.93345905e-10] [ 5.93345905e-10 -7.10947512e-10 -1.96826700e-09] [-5.93345905e-10 7.10947512e-10 -1.96826700e-09] [-5.93345905e-10 -7.10947512e-10 1.96826700e-09] [ 5.93345905e-10 7.10947512e-10 1.96826700e-09] [-1.96826700e-09 5.93345905e-10 -7.10947512e-10] [-1.96826700e-09 -5.93345905e-10 7.10947512e-10] [ 1.96826700e-09 -5.93345905e-10 -7.10947512e-10] [ 1.96826700e-09 5.93345905e-10 7.10947512e-10] [-7.10947512e-10 -1.96826700e-09 5.93345905e-10] [ 7.10947512e-10 -1.96826700e-09 -5.93345905e-10] [-7.10947512e-10 1.96826700e-09 -5.93345905e-10] [ 7.10947512e-10 1.96826700e-09 5.93345905e-10] [ 5.93345905e-10 -7.10947512e-10 -1.96826700e-09] [-5.93345905e-10 7.10947512e-10 -1.96826700e-09] [-5.93345905e-10 -7.10947512e-10 1.96826700e-09] [ 5.93345905e-10 7.10947512e-10 1.96826700e-09] [-1.96826700e-09 5.93345905e-10 -7.10947512e-10] [-1.96826700e-09 -5.93345905e-10 7.10947512e-10] [ 1.96826700e-09 -5.93345905e-10 -7.10947512e-10] [ 1.96826700e-09 5.93345905e-10 7.10947512e-10] [-7.10947512e-10 -1.96826700e-09 5.93345905e-10] [ 7.10947512e-10 -1.96826700e-09 -5.93345905e-10] [-7.10947512e-10 1.96826700e-09 -5.93345905e-10] [ 7.10947512e-10 1.96826700e-09 5.93345905e-10] [ 5.93345905e-10 -7.10947512e-10 -1.96826700e-09] [-5.93345905e-10 7.10947512e-10 -1.96826700e-09] [-5.93345905e-10 -7.10947512e-10 1.96826700e-09] [ 5.93345905e-10 7.10947512e-10 1.96826700e-09] [-1.96826700e-09 5.93345905e-10 -7.10947512e-10] [-1.96826700e-09 -5.93345905e-10 7.10947512e-10] [ 1.96826700e-09 -5.93345905e-10 -7.10947512e-10] [ 1.96826700e-09 5.93345905e-10 7.10947512e-10] [-7.10947512e-10 -1.96826700e-09 5.93345905e-10] [ 7.10947512e-10 -1.96826700e-09 -5.93345905e-10] [-7.10947512e-10 1.96826700e-09 -5.93345905e-10] [ 7.10947512e-10 1.96826700e-09 5.93345905e-10] [ 2.61213781e-09 1.81226167e-09 3.13813451e-09] [-2.61213781e-09 -1.81226167e-09 3.13813451e-09] [-2.61213781e-09 1.81226167e-09 -3.13813451e-09] [ 2.61213781e-09 -1.81226167e-09 -3.13813451e-09] [ 3.13813451e-09 2.61213781e-09 1.81226167e-09] [ 3.13813451e-09 -2.61213781e-09 -1.81226167e-09] [-3.13813451e-09 -2.61213781e-09 1.81226167e-09] [-3.13813451e-09 2.61213781e-09 -1.81226167e-09] [ 1.81226167e-09 3.13813451e-09 2.61213781e-09] [-1.81226167e-09 3.13813451e-09 -2.61213781e-09] [ 1.81226167e-09 -3.13813451e-09 -2.61213781e-09] [-1.81226167e-09 -3.13813451e-09 2.61213781e-09] [ 2.61213781e-09 1.81226167e-09 3.13813451e-09] [-2.61213781e-09 -1.81226167e-09 3.13813451e-09] [-2.61213781e-09 1.81226167e-09 -3.13813451e-09] [ 2.61213781e-09 -1.81226167e-09 -3.13813451e-09] [ 3.13813451e-09 2.61213781e-09 1.81226167e-09] [ 3.13813451e-09 -2.61213781e-09 -1.81226167e-09] [-3.13813451e-09 -2.61213781e-09 1.81226167e-09] [-3.13813451e-09 2.61213781e-09 -1.81226167e-09] [ 1.81226167e-09 3.13813451e-09 2.61213781e-09] [-1.81226167e-09 3.13813451e-09 -2.61213781e-09] [ 1.81226167e-09 -3.13813451e-09 -2.61213781e-09] [-1.81226167e-09 -3.13813451e-09 2.61213781e-09] [ 2.61213781e-09 1.81226167e-09 3.13813451e-09] [-2.61213781e-09 -1.81226167e-09 3.13813451e-09] [-2.61213781e-09 1.81226167e-09 -3.13813451e-09] [ 2.61213781e-09 -1.81226167e-09 -3.13813451e-09] [ 3.13813451e-09 2.61213781e-09 1.81226167e-09] [ 3.13813451e-09 -2.61213781e-09 -1.81226167e-09] [-3.13813451e-09 -2.61213781e-09 1.81226167e-09] [-3.13813451e-09 2.61213781e-09 -1.81226167e-09] [ 1.81226167e-09 3.13813451e-09 2.61213781e-09] [-1.81226167e-09 3.13813451e-09 -2.61213781e-09] [ 1.81226167e-09 -3.13813451e-09 -2.61213781e-09] [-1.81226167e-09 -3.13813451e-09 2.61213781e-09] [ 2.61213781e-09 1.81226167e-09 3.13813451e-09] [-2.61213781e-09 -1.81226167e-09 3.13813451e-09] [-2.61213781e-09 1.81226167e-09 -3.13813451e-09] [ 2.61213781e-09 -1.81226167e-09 -3.13813451e-09] [ 3.13813451e-09 2.61213781e-09 1.81226167e-09] [ 3.13813451e-09 -2.61213781e-09 -1.81226167e-09] [-3.13813451e-09 -2.61213781e-09 1.81226167e-09] [-3.13813451e-09 2.61213781e-09 -1.81226167e-09] [ 1.81226167e-09 3.13813451e-09 2.61213781e-09] [-1.81226167e-09 3.13813451e-09 -2.61213781e-09] [ 1.81226167e-09 -3.13813451e-09 -2.61213781e-09] [-1.81226167e-09 -3.13813451e-09 2.61213781e-09] [-2.61213781e-09 -1.81226167e-09 -3.13813451e-09] [ 2.61213781e-09 1.81226167e-09 -3.13813451e-09] [ 2.61213781e-09 -1.81226167e-09 3.13813451e-09] [-2.61213781e-09 1.81226167e-09 3.13813451e-09] [-3.13813451e-09 -2.61213781e-09 -1.81226167e-09] [-3.13813451e-09 2.61213781e-09 1.81226167e-09] [ 3.13813451e-09 2.61213781e-09 -1.81226167e-09] [ 3.13813451e-09 -2.61213781e-09 1.81226167e-09] [-1.81226167e-09 -3.13813451e-09 -2.61213781e-09] [ 1.81226167e-09 -3.13813451e-09 2.61213781e-09] [-1.81226167e-09 3.13813451e-09 2.61213781e-09] [ 1.81226167e-09 3.13813451e-09 -2.61213781e-09] [-2.61213781e-09 -1.81226167e-09 -3.13813451e-09] [ 2.61213781e-09 1.81226167e-09 -3.13813451e-09] [ 2.61213781e-09 -1.81226167e-09 3.13813451e-09] [-2.61213781e-09 1.81226167e-09 3.13813451e-09] [-3.13813451e-09 -2.61213781e-09 -1.81226167e-09] [-3.13813451e-09 2.61213781e-09 1.81226167e-09] [ 3.13813451e-09 2.61213781e-09 -1.81226167e-09] [ 3.13813451e-09 -2.61213781e-09 1.81226167e-09] [-1.81226167e-09 -3.13813451e-09 -2.61213781e-09] [ 1.81226167e-09 -3.13813451e-09 2.61213781e-09] [-1.81226167e-09 3.13813451e-09 2.61213781e-09] [ 1.81226167e-09 3.13813451e-09 -2.61213781e-09] [-2.61213781e-09 -1.81226167e-09 -3.13813451e-09] [ 2.61213781e-09 1.81226167e-09 -3.13813451e-09] [ 2.61213781e-09 -1.81226167e-09 3.13813451e-09] [-2.61213781e-09 1.81226167e-09 3.13813451e-09] [-3.13813451e-09 -2.61213781e-09 -1.81226167e-09] [-3.13813451e-09 2.61213781e-09 1.81226167e-09] [ 3.13813451e-09 2.61213781e-09 -1.81226167e-09] [ 3.13813451e-09 -2.61213781e-09 1.81226167e-09] [-1.81226167e-09 -3.13813451e-09 -2.61213781e-09] [ 1.81226167e-09 -3.13813451e-09 2.61213781e-09] [-1.81226167e-09 3.13813451e-09 2.61213781e-09] [ 1.81226167e-09 3.13813451e-09 -2.61213781e-09] [-2.61213781e-09 -1.81226167e-09 -3.13813451e-09] [ 2.61213781e-09 1.81226167e-09 -3.13813451e-09] [ 2.61213781e-09 -1.81226167e-09 3.13813451e-09] [-2.61213781e-09 1.81226167e-09 3.13813451e-09] [-3.13813451e-09 -2.61213781e-09 -1.81226167e-09] [-3.13813451e-09 2.61213781e-09 1.81226167e-09] [ 3.13813451e-09 2.61213781e-09 -1.81226167e-09] [ 3.13813451e-09 -2.61213781e-09 1.81226167e-09] [-1.81226167e-09 -3.13813451e-09 -2.61213781e-09] [ 1.81226167e-09 -3.13813451e-09 2.61213781e-09] [-1.81226167e-09 3.13813451e-09 2.61213781e-09] [ 1.81226167e-09 3.13813451e-09 -2.61213781e-09]] stress = [-4.99893190e-11 -4.99893190e-11 -4.99893190e-11 0.00000000e+00 0.00000000e+00 -7.27698491e-64] energy per atom = -6.91703988341656 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0