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: EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000 ==== 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 15:06:09 -1538.785253 2.596528 BFGS: 1 15:06:10 -1546.784905 2.004234 BFGS: 2 15:06:10 -1554.296563 1.200207 BFGS: 3 15:06:10 -1562.534297 0.641816 BFGS: 4 15:06:10 -1565.675432 0.283679 BFGS: 5 15:06:10 -1565.859073 0.130295 BFGS: 6 15:06:10 -1565.869924 0.029486 BFGS: 7 15:06:11 -1565.870593 0.018265 BFGS: 8 15:06:11 -1565.870784 0.003286 BFGS: 9 15:06:11 -1565.870794 0.002861 BFGS: 10 15:06:11 -1565.870835 0.001807 BFGS: 11 15:06:11 -1565.870843 0.000927 BFGS: 12 15:06:12 -1565.870844 0.000297 BFGS: 13 15:06:12 -1565.870844 0.000266 BFGS: 14 15:06:12 -1565.870845 0.000205 BFGS: 15 15:06:13 -1565.870845 0.000116 BFGS: 16 15:06:13 -1565.870845 0.000043 BFGS: 17 15:06:13 -1565.870845 0.000035 BFGS: 18 15:06:13 -1565.870845 0.000034 BFGS: 19 15:06:14 -1565.870845 0.000020 BFGS: 20 15:06:14 -1565.870845 0.000005 BFGS: 21 15:06:14 -1565.870845 0.000001 BFGS: 22 15:06:14 -1565.870845 0.000000 BFGS: 23 15:06:14 -1565.870845 0.000000 BFGS: 24 15:06:15 -1565.870845 0.000000 BFGS: 25 15:06:15 -1565.870845 0.000000 Minimization converged after 25 steps. Maximum force component: 4.7022381869405746e-09 eV/Angstrom Maximum stress component: 1.751602498069481e-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 4.98778608e-02 7.57692512e-01] [7.88819047e-37 9.50122139e-01 7.57692512e-01] [5.29767703e-36 4.98778608e-02 2.42307488e-01] [3.59715085e-36 9.50122139e-01 2.42307488e-01] [7.57692512e-01 1.00000000e+00 4.98778608e-02] [7.57692512e-01 1.00000000e+00 9.50122139e-01] [2.42307488e-01 1.00000000e+00 4.98778608e-02] [2.42307488e-01 1.00000000e+00 9.50122139e-01] [4.98778608e-02 7.57692512e-01 0.00000000e+00] [9.50122139e-01 7.57692512e-01 0.00000000e+00] [4.98778608e-02 2.42307488e-01 5.25392408e-36] [9.50122139e-01 2.42307488e-01 2.72758126e-36] [0.00000000e+00 5.49877861e-01 2.57692512e-01] [1.55831125e-35 4.50122139e-01 2.57692512e-01] [0.00000000e+00 5.49877861e-01 7.42307488e-01] [9.85381241e-36 4.50122139e-01 7.42307488e-01] [7.57692512e-01 5.00000000e-01 5.49877861e-01] [7.57692512e-01 5.00000000e-01 4.50122139e-01] [2.42307488e-01 5.00000000e-01 5.49877861e-01] [2.42307488e-01 5.00000000e-01 4.50122139e-01] [4.98778608e-02 2.57692512e-01 5.00000000e-01] [9.50122139e-01 2.57692512e-01 5.00000000e-01] [4.98778608e-02 7.42307488e-01 5.00000000e-01] [9.50122139e-01 7.42307488e-01 5.00000000e-01] [5.00000000e-01 4.98778608e-02 2.57692512e-01] [5.00000000e-01 9.50122139e-01 2.57692512e-01] [5.00000000e-01 4.98778608e-02 7.42307488e-01] [5.00000000e-01 9.50122139e-01 7.42307488e-01] [2.57692512e-01 1.00000000e+00 5.49877861e-01] [2.57692512e-01 1.00000000e+00 4.50122139e-01] [7.42307488e-01 1.00000000e+00 5.49877861e-01] [7.42307488e-01 1.00000000e+00 4.50122139e-01] [5.49877861e-01 7.57692512e-01 5.00000000e-01] [4.50122139e-01 7.57692512e-01 5.00000000e-01] [5.49877861e-01 2.42307488e-01 5.00000000e-01] [4.50122139e-01 2.42307488e-01 5.00000000e-01] [5.00000000e-01 5.49877861e-01 7.57692512e-01] [5.00000000e-01 4.50122139e-01 7.57692512e-01] [5.00000000e-01 5.49877861e-01 2.42307488e-01] [5.00000000e-01 4.50122139e-01 2.42307488e-01] [2.57692512e-01 5.00000000e-01 4.98778608e-02] [2.57692512e-01 5.00000000e-01 9.50122139e-01] [7.42307488e-01 5.00000000e-01 4.98778608e-02] [7.42307488e-01 5.00000000e-01 9.50122139e-01] [5.49877861e-01 2.57692512e-01 0.00000000e+00] [4.50122139e-01 2.57692512e-01 0.00000000e+00] [5.49877861e-01 7.42307488e-01 5.43819965e-36] [4.50122139e-01 7.42307488e-01 2.93138910e-36] [5.99816052e-01 7.88556033e-01 5.80801698e-01] [4.00183948e-01 2.11443967e-01 5.80801698e-01] [4.00183948e-01 7.88556033e-01 4.19198302e-01] [5.99816052e-01 2.11443967e-01 4.19198302e-01] [5.80801698e-01 5.99816052e-01 7.88556033e-01] [5.80801698e-01 4.00183948e-01 2.11443967e-01] [4.19198302e-01 4.00183948e-01 7.88556033e-01] [4.19198302e-01 5.99816052e-01 2.11443967e-01] [7.88556033e-01 5.80801698e-01 5.99816052e-01] [2.11443967e-01 5.80801698e-01 4.00183948e-01] [7.88556033e-01 4.19198302e-01 4.00183948e-01] [2.11443967e-01 4.19198302e-01 5.99816052e-01] [5.99816052e-01 2.88556033e-01 8.08016985e-02] [4.00183948e-01 7.11443967e-01 8.08016985e-02] [4.00183948e-01 2.88556033e-01 9.19198302e-01] [5.99816052e-01 7.11443967e-01 9.19198302e-01] [5.80801698e-01 9.98160522e-02 2.88556033e-01] [5.80801698e-01 9.00183948e-01 7.11443967e-01] [4.19198302e-01 9.00183948e-01 2.88556033e-01] [4.19198302e-01 9.98160522e-02 7.11443967e-01] [7.88556033e-01 8.08016985e-02 9.98160522e-02] [2.11443967e-01 8.08016985e-02 9.00183948e-01] [7.88556033e-01 9.19198302e-01 9.00183948e-01] [2.11443967e-01 9.19198302e-01 9.98160522e-02] [9.98160522e-02 7.88556033e-01 8.08016985e-02] [9.00183948e-01 2.11443967e-01 8.08016985e-02] [9.00183948e-01 7.88556033e-01 9.19198302e-01] [9.98160522e-02 2.11443967e-01 9.19198302e-01] [8.08016985e-02 5.99816052e-01 2.88556033e-01] [8.08016985e-02 4.00183948e-01 7.11443967e-01] [9.19198302e-01 4.00183948e-01 2.88556033e-01] [9.19198302e-01 5.99816052e-01 7.11443967e-01] [2.88556033e-01 5.80801698e-01 9.98160522e-02] [7.11443967e-01 5.80801698e-01 9.00183948e-01] [2.88556033e-01 4.19198302e-01 9.00183948e-01] [7.11443967e-01 4.19198302e-01 9.98160522e-02] [9.98160522e-02 2.88556033e-01 5.80801698e-01] [9.00183948e-01 7.11443967e-01 5.80801698e-01] [9.00183948e-01 2.88556033e-01 4.19198302e-01] [9.98160522e-02 7.11443967e-01 4.19198302e-01] [8.08016985e-02 9.98160522e-02 7.88556033e-01] [8.08016985e-02 9.00183948e-01 2.11443967e-01] [9.19198302e-01 9.00183948e-01 7.88556033e-01] [9.19198302e-01 9.98160522e-02 2.11443967e-01] [2.88556033e-01 8.08016985e-02 5.99816052e-01] [7.11443967e-01 8.08016985e-02 4.00183948e-01] [2.88556033e-01 9.19198302e-01 4.00183948e-01] [7.11443967e-01 9.19198302e-01 5.99816052e-01] [4.00183948e-01 2.11443967e-01 4.19198302e-01] [5.99816052e-01 7.88556033e-01 4.19198302e-01] [5.99816052e-01 2.11443967e-01 5.80801698e-01] [4.00183948e-01 7.88556033e-01 5.80801698e-01] [4.19198302e-01 4.00183948e-01 2.11443967e-01] [4.19198302e-01 5.99816052e-01 7.88556033e-01] [5.80801698e-01 5.99816052e-01 2.11443967e-01] [5.80801698e-01 4.00183948e-01 7.88556033e-01] [2.11443967e-01 4.19198302e-01 4.00183948e-01] [7.88556033e-01 4.19198302e-01 5.99816052e-01] [2.11443967e-01 5.80801698e-01 5.99816052e-01] [7.88556033e-01 5.80801698e-01 4.00183948e-01] [4.00183948e-01 7.11443967e-01 9.19198302e-01] [5.99816052e-01 2.88556033e-01 9.19198302e-01] [5.99816052e-01 7.11443967e-01 8.08016985e-02] [4.00183948e-01 2.88556033e-01 8.08016985e-02] [4.19198302e-01 9.00183948e-01 7.11443967e-01] [4.19198302e-01 9.98160522e-02 2.88556033e-01] [5.80801698e-01 9.98160522e-02 7.11443967e-01] [5.80801698e-01 9.00183948e-01 2.88556033e-01] [2.11443967e-01 9.19198302e-01 9.00183948e-01] [7.88556033e-01 9.19198302e-01 9.98160522e-02] 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[8.08016985e-02 9.00183948e-01 7.88556033e-01] [7.11443967e-01 9.19198302e-01 4.00183948e-01] [2.88556033e-01 9.19198302e-01 5.99816052e-01] [7.11443967e-01 8.08016985e-02 5.99816052e-01] [2.88556033e-01 8.08016985e-02 4.00183948e-01] [6.80617735e-01 3.38494247e-01 4.99381807e-02] [3.19382265e-01 6.61505753e-01 4.99381807e-02] [3.19382265e-01 3.38494247e-01 9.50061819e-01] [6.80617735e-01 6.61505753e-01 9.50061819e-01] [4.99381807e-02 6.80617735e-01 3.38494247e-01] [4.99381807e-02 3.19382265e-01 6.61505753e-01] [9.50061819e-01 3.19382265e-01 3.38494247e-01] [9.50061819e-01 6.80617735e-01 6.61505753e-01] [3.38494247e-01 4.99381807e-02 6.80617735e-01] [6.61505753e-01 4.99381807e-02 3.19382265e-01] [3.38494247e-01 9.50061819e-01 3.19382265e-01] [6.61505753e-01 9.50061819e-01 6.80617735e-01] [6.80617735e-01 8.38494247e-01 5.49938181e-01] [3.19382265e-01 1.61505753e-01 5.49938181e-01] [3.19382265e-01 8.38494247e-01 4.50061819e-01] [6.80617735e-01 1.61505753e-01 4.50061819e-01] [4.99381807e-02 1.80617735e-01 8.38494247e-01] [4.99381807e-02 8.19382265e-01 1.61505753e-01] [9.50061819e-01 8.19382265e-01 8.38494247e-01] [9.50061819e-01 1.80617735e-01 1.61505753e-01] [3.38494247e-01 5.49938181e-01 1.80617735e-01] [6.61505753e-01 5.49938181e-01 8.19382265e-01] [3.38494247e-01 4.50061819e-01 8.19382265e-01] [6.61505753e-01 4.50061819e-01 1.80617735e-01] [1.80617735e-01 3.38494247e-01 5.49938181e-01] [8.19382265e-01 6.61505753e-01 5.49938181e-01] [8.19382265e-01 3.38494247e-01 4.50061819e-01] [1.80617735e-01 6.61505753e-01 4.50061819e-01] [5.49938181e-01 6.80617735e-01 8.38494247e-01] [5.49938181e-01 3.19382265e-01 1.61505753e-01] [4.50061819e-01 3.19382265e-01 8.38494247e-01] [4.50061819e-01 6.80617735e-01 1.61505753e-01] [8.38494247e-01 4.99381807e-02 1.80617735e-01] [1.61505753e-01 4.99381807e-02 8.19382265e-01] [8.38494247e-01 9.50061819e-01 8.19382265e-01] [1.61505753e-01 9.50061819e-01 1.80617735e-01] [1.80617735e-01 8.38494247e-01 4.99381807e-02] [8.19382265e-01 1.61505753e-01 4.99381807e-02] [8.19382265e-01 8.38494247e-01 9.50061819e-01] [1.80617735e-01 1.61505753e-01 9.50061819e-01] [5.49938181e-01 1.80617735e-01 3.38494247e-01] [5.49938181e-01 8.19382265e-01 6.61505753e-01] [4.50061819e-01 8.19382265e-01 3.38494247e-01] [4.50061819e-01 1.80617735e-01 6.61505753e-01] [8.38494247e-01 5.49938181e-01 6.80617735e-01] [1.61505753e-01 5.49938181e-01 3.19382265e-01] [8.38494247e-01 4.50061819e-01 3.19382265e-01] [1.61505753e-01 4.50061819e-01 6.80617735e-01] [3.19382265e-01 6.61505753e-01 9.50061819e-01] [6.80617735e-01 3.38494247e-01 9.50061819e-01] [6.80617735e-01 6.61505753e-01 4.99381807e-02] [3.19382265e-01 3.38494247e-01 4.99381807e-02] [9.50061819e-01 3.19382265e-01 6.61505753e-01] [9.50061819e-01 6.80617735e-01 3.38494247e-01] [4.99381807e-02 6.80617735e-01 6.61505753e-01] [4.99381807e-02 3.19382265e-01 3.38494247e-01] [6.61505753e-01 9.50061819e-01 3.19382265e-01] [3.38494247e-01 9.50061819e-01 6.80617735e-01] [6.61505753e-01 4.99381807e-02 6.80617735e-01] [3.38494247e-01 4.99381807e-02 3.19382265e-01] [3.19382265e-01 1.61505753e-01 4.50061819e-01] [6.80617735e-01 8.38494247e-01 4.50061819e-01] [6.80617735e-01 1.61505753e-01 5.49938181e-01] [3.19382265e-01 8.38494247e-01 5.49938181e-01] [9.50061819e-01 8.19382265e-01 1.61505753e-01] [9.50061819e-01 1.80617735e-01 8.38494247e-01] [4.99381807e-02 1.80617735e-01 1.61505753e-01] [4.99381807e-02 8.19382265e-01 8.38494247e-01] [6.61505753e-01 4.50061819e-01 8.19382265e-01] [3.38494247e-01 4.50061819e-01 1.80617735e-01] [6.61505753e-01 5.49938181e-01 1.80617735e-01] [3.38494247e-01 5.49938181e-01 8.19382265e-01] [8.19382265e-01 6.61505753e-01 4.50061819e-01] [1.80617735e-01 3.38494247e-01 4.50061819e-01] [1.80617735e-01 6.61505753e-01 5.49938181e-01] [8.19382265e-01 3.38494247e-01 5.49938181e-01] [4.50061819e-01 3.19382265e-01 1.61505753e-01] [4.50061819e-01 6.80617735e-01 8.38494247e-01] [5.49938181e-01 6.80617735e-01 1.61505753e-01] [5.49938181e-01 3.19382265e-01 8.38494247e-01] [1.61505753e-01 9.50061819e-01 8.19382265e-01] [8.38494247e-01 9.50061819e-01 1.80617735e-01] [1.61505753e-01 4.99381807e-02 1.80617735e-01] [8.38494247e-01 4.99381807e-02 8.19382265e-01] [8.19382265e-01 1.61505753e-01 9.50061819e-01] [1.80617735e-01 8.38494247e-01 9.50061819e-01] [1.80617735e-01 1.61505753e-01 4.99381807e-02] [8.19382265e-01 8.38494247e-01 4.99381807e-02] [4.50061819e-01 8.19382265e-01 6.61505753e-01] [4.50061819e-01 1.80617735e-01 3.38494247e-01] [5.49938181e-01 1.80617735e-01 6.61505753e-01] [5.49938181e-01 8.19382265e-01 3.38494247e-01] [1.61505753e-01 4.50061819e-01 3.19382265e-01] [8.38494247e-01 4.50061819e-01 6.80617735e-01] [1.61505753e-01 5.49938181e-01 6.80617735e-01] [8.38494247e-01 5.49938181e-01 3.19382265e-01]] cellpar = Cell([[14.912745087214718, 2.85925662434311e-37, 0.0], [-2.0615715820816866e-37, 14.912745087214718, 0.0], [0.0, 0.0, 14.912745087214718]]) forces = [[-1.22542517e-31 1.12302526e-10 -2.40623871e-10] [ 1.55249550e-48 -1.12302526e-10 -2.40623871e-10] [-1.22542517e-31 1.12302526e-10 2.40623871e-10] [ 1.55249550e-48 -1.12302526e-10 2.40623871e-10] [-2.40623871e-10 -1.83813775e-31 1.12302526e-10] [-2.40623871e-10 -2.14449404e-31 -1.12302526e-10] [ 2.40623871e-10 -1.22542517e-31 1.12302526e-10] [ 2.40623871e-10 6.12712583e-32 -1.12302526e-10] [ 1.12302526e-10 -2.40623871e-10 -1.83813775e-31] [-1.12302526e-10 -2.40623871e-10 3.06356291e-32] [ 1.12302526e-10 2.40623871e-10 -1.53178146e-31] [-1.12302526e-10 2.40623871e-10 0.00000000e+00] [-2.45085033e-31 1.12302526e-10 -2.40623871e-10] [ 1.55249550e-48 -1.12302526e-10 -2.40623871e-10] [-1.22542517e-31 1.12302526e-10 2.40623871e-10] [ 1.55249550e-48 -1.12302526e-10 2.40623871e-10] [-2.40623871e-10 -1.22542517e-31 1.12302526e-10] [-2.40623871e-10 -1.22542517e-31 -1.12302526e-10] [ 2.40623871e-10 -1.53178146e-31 1.12302526e-10] [ 2.40623871e-10 4.61353958e-48 -1.12302526e-10] [ 1.12302526e-10 -2.40623871e-10 -1.22542517e-31] [-1.12302526e-10 -2.40623871e-10 -2.45085033e-31] [ 1.12302526e-10 2.40623871e-10 -3.06356291e-32] [-1.12302526e-10 2.40623871e-10 0.00000000e+00] [-2.45085033e-31 1.12302526e-10 -2.40623871e-10] [ 1.55249550e-48 -1.12302526e-10 -2.40623871e-10] [-1.22542517e-31 1.12302526e-10 2.40623871e-10] [ 1.55249550e-48 -1.12302526e-10 2.40623871e-10] [-2.40623871e-10 -1.83813775e-31 1.12302526e-10] [-2.40623871e-10 -9.19068874e-32 -1.12302526e-10] [ 2.40623871e-10 -1.53178146e-31 1.12302526e-10] [ 2.40623871e-10 1.22542517e-31 -1.12302526e-10] [ 1.12302526e-10 -2.40623871e-10 -1.22542517e-31] [-1.12302526e-10 -2.40623871e-10 0.00000000e+00] [ 1.12302526e-10 2.40623871e-10 -6.12712583e-32] [-1.12302526e-10 2.40623871e-10 3.06356291e-32] [-1.22542517e-31 1.12302526e-10 -2.40623871e-10] [ 6.12712583e-32 -1.12302526e-10 -2.40623871e-10] [-1.22542517e-31 1.12302526e-10 2.40623871e-10] [ 1.55249550e-48 -1.12302526e-10 2.40623871e-10] [-2.40623871e-10 -1.22542517e-31 1.12302526e-10] [-2.40623871e-10 -2.45085033e-31 -1.12302526e-10] [ 2.40623871e-10 -6.12712583e-32 1.12302526e-10] [ 2.40623871e-10 3.06356291e-32 -1.12302526e-10] [ 1.12302526e-10 -2.40623871e-10 -6.12712583e-32] [-1.12302526e-10 -2.40623871e-10 -9.19068874e-32] [ 1.12302526e-10 2.40623871e-10 -3.06356291e-32] [-1.12302526e-10 2.40623871e-10 6.12712583e-32] [-1.32245514e-10 4.06020906e-10 1.58554415e-09] [ 1.32245514e-10 -4.06020906e-10 1.58554415e-09] [ 1.32245514e-10 4.06020906e-10 -1.58554415e-09] [-1.32245514e-10 -4.06020906e-10 -1.58554415e-09] [ 1.58554415e-09 -1.32245514e-10 4.06020906e-10] [ 1.58554415e-09 1.32245514e-10 -4.06020906e-10] [-1.58554415e-09 1.32245514e-10 4.06020906e-10] [-1.58554415e-09 -1.32245514e-10 -4.06020906e-10] [ 4.06020906e-10 1.58554415e-09 -1.32245514e-10] [-4.06020906e-10 1.58554415e-09 1.32245514e-10] [ 4.06020906e-10 -1.58554415e-09 1.32245514e-10] [-4.06020906e-10 -1.58554415e-09 -1.32245514e-10] [-1.32245514e-10 4.06020906e-10 1.58554415e-09] [ 1.32245514e-10 -4.06020906e-10 1.58554415e-09] [ 1.32245514e-10 4.06020906e-10 -1.58554415e-09] [-1.32245514e-10 -4.06020906e-10 -1.58554415e-09] [ 1.58554415e-09 -1.32245514e-10 4.06020906e-10] [ 1.58554415e-09 1.32245514e-10 -4.06020906e-10] [-1.58554415e-09 1.32245514e-10 4.06020906e-10] [-1.58554415e-09 -1.32245514e-10 -4.06020906e-10] [ 4.06020906e-10 1.58554415e-09 -1.32245514e-10] [-4.06020906e-10 1.58554415e-09 1.32245514e-10] [ 4.06020906e-10 -1.58554415e-09 1.32245514e-10] [-4.06020906e-10 -1.58554415e-09 -1.32245514e-10] [-1.32245514e-10 4.06020906e-10 1.58554415e-09] [ 1.32245514e-10 -4.06020906e-10 1.58554415e-09] [ 1.32245514e-10 4.06020906e-10 -1.58554415e-09] [-1.32245514e-10 -4.06020906e-10 -1.58554415e-09] [ 1.58554415e-09 -1.32245514e-10 4.06020906e-10] [ 1.58554415e-09 1.32245514e-10 -4.06020906e-10] [-1.58554415e-09 1.32245514e-10 4.06020906e-10] [-1.58554415e-09 -1.32245514e-10 -4.06020906e-10] [ 4.06020906e-10 1.58554415e-09 -1.32245514e-10] [-4.06020906e-10 1.58554415e-09 1.32245514e-10] [ 4.06020906e-10 -1.58554415e-09 1.32245514e-10] [-4.06020906e-10 -1.58554415e-09 -1.32245514e-10] [-1.32245514e-10 4.06020906e-10 1.58554415e-09] [ 1.32245514e-10 -4.06020906e-10 1.58554415e-09] [ 1.32245514e-10 4.06020906e-10 -1.58554415e-09] [-1.32245514e-10 -4.06020906e-10 -1.58554415e-09] [ 1.58554415e-09 -1.32245514e-10 4.06020906e-10] [ 1.58554415e-09 1.32245514e-10 -4.06020906e-10] [-1.58554415e-09 1.32245514e-10 4.06020906e-10] [-1.58554415e-09 -1.32245514e-10 -4.06020906e-10] [ 4.06020906e-10 1.58554415e-09 -1.32245514e-10] [-4.06020906e-10 1.58554415e-09 1.32245514e-10] [ 4.06020906e-10 -1.58554415e-09 1.32245514e-10] [-4.06020906e-10 -1.58554415e-09 -1.32245514e-10] [ 1.32245514e-10 -4.06020906e-10 -1.58554415e-09] [-1.32245514e-10 4.06020906e-10 -1.58554415e-09] [-1.32245514e-10 -4.06020906e-10 1.58554415e-09] [ 1.32245514e-10 4.06020906e-10 1.58554415e-09] [-1.58554415e-09 1.32245514e-10 -4.06020906e-10] [-1.58554415e-09 -1.32245514e-10 4.06020906e-10] [ 1.58554415e-09 -1.32245514e-10 -4.06020906e-10] [ 1.58554415e-09 1.32245514e-10 4.06020906e-10] [-4.06020906e-10 -1.58554415e-09 1.32245514e-10] [ 4.06020906e-10 -1.58554415e-09 -1.32245514e-10] [-4.06020906e-10 1.58554415e-09 -1.32245514e-10] [ 4.06020906e-10 1.58554415e-09 1.32245514e-10] [ 1.32245514e-10 -4.06020906e-10 -1.58554415e-09] [-1.32245514e-10 4.06020906e-10 -1.58554415e-09] [-1.32245514e-10 -4.06020906e-10 1.58554415e-09] [ 1.32245514e-10 4.06020906e-10 1.58554415e-09] [-1.58554415e-09 1.32245514e-10 -4.06020906e-10] [-1.58554415e-09 -1.32245514e-10 4.06020906e-10] [ 1.58554415e-09 -1.32245514e-10 -4.06020906e-10] [ 1.58554415e-09 1.32245514e-10 4.06020906e-10] [-4.06020906e-10 -1.58554415e-09 1.32245514e-10] [ 4.06020906e-10 -1.58554415e-09 -1.32245514e-10] [-4.06020906e-10 1.58554415e-09 -1.32245514e-10] [ 4.06020906e-10 1.58554415e-09 1.32245514e-10] [ 1.32245514e-10 -4.06020906e-10 -1.58554415e-09] [-1.32245514e-10 4.06020906e-10 -1.58554415e-09] [-1.32245514e-10 -4.06020906e-10 1.58554415e-09] [ 1.32245514e-10 4.06020906e-10 1.58554415e-09] [-1.58554415e-09 1.32245514e-10 -4.06020906e-10] [-1.58554415e-09 -1.32245514e-10 4.06020906e-10] [ 1.58554415e-09 -1.32245514e-10 -4.06020906e-10] [ 1.58554415e-09 1.32245514e-10 4.06020906e-10] [-4.06020906e-10 -1.58554415e-09 1.32245514e-10] [ 4.06020906e-10 -1.58554415e-09 -1.32245514e-10] [-4.06020906e-10 1.58554415e-09 -1.32245514e-10] [ 4.06020906e-10 1.58554415e-09 1.32245514e-10] [ 1.32245514e-10 -4.06020906e-10 -1.58554415e-09] [-1.32245514e-10 4.06020906e-10 -1.58554415e-09] [-1.32245514e-10 -4.06020906e-10 1.58554415e-09] [ 1.32245514e-10 4.06020906e-10 1.58554415e-09] [-1.58554415e-09 1.32245514e-10 -4.06020906e-10] [-1.58554415e-09 -1.32245514e-10 4.06020906e-10] [ 1.58554415e-09 -1.32245514e-10 -4.06020906e-10] [ 1.58554415e-09 1.32245514e-10 4.06020906e-10] [-4.06020906e-10 -1.58554415e-09 1.32245514e-10] [ 4.06020906e-10 -1.58554415e-09 -1.32245514e-10] [-4.06020906e-10 1.58554415e-09 -1.32245514e-10] [ 4.06020906e-10 1.58554415e-09 1.32245514e-10] [ 1.73766118e-09 1.13415863e-10 -4.70223819e-09] [-1.73766118e-09 -1.13415863e-10 -4.70223819e-09] [-1.73766118e-09 1.13415863e-10 4.70223819e-09] [ 1.73766118e-09 -1.13415863e-10 4.70223819e-09] [-4.70223819e-09 1.73766118e-09 1.13415863e-10] [-4.70223819e-09 -1.73766118e-09 -1.13415863e-10] [ 4.70223819e-09 -1.73766118e-09 1.13415863e-10] [ 4.70223819e-09 1.73766118e-09 -1.13415863e-10] [ 1.13415863e-10 -4.70223819e-09 1.73766118e-09] [-1.13415863e-10 -4.70223819e-09 -1.73766118e-09] [ 1.13415863e-10 4.70223819e-09 -1.73766118e-09] [-1.13415863e-10 4.70223819e-09 1.73766118e-09] [ 1.73766118e-09 1.13415863e-10 -4.70223819e-09] [-1.73766118e-09 -1.13415863e-10 -4.70223819e-09] [-1.73766118e-09 1.13415863e-10 4.70223819e-09] [ 1.73766118e-09 -1.13415863e-10 4.70223819e-09] [-4.70223819e-09 1.73766118e-09 1.13415863e-10] [-4.70223819e-09 -1.73766118e-09 -1.13415863e-10] [ 4.70223819e-09 -1.73766118e-09 1.13415863e-10] [ 4.70223819e-09 1.73766118e-09 -1.13415863e-10] [ 1.13415863e-10 -4.70223819e-09 1.73766118e-09] [-1.13415863e-10 -4.70223819e-09 -1.73766118e-09] [ 1.13415863e-10 4.70223819e-09 -1.73766118e-09] [-1.13415863e-10 4.70223819e-09 1.73766118e-09] [ 1.73766118e-09 1.13415863e-10 -4.70223819e-09] [-1.73766118e-09 -1.13415863e-10 -4.70223819e-09] [-1.73766118e-09 1.13415863e-10 4.70223819e-09] [ 1.73766118e-09 -1.13415863e-10 4.70223819e-09] [-4.70223819e-09 1.73766118e-09 1.13415863e-10] [-4.70223819e-09 -1.73766118e-09 -1.13415863e-10] [ 4.70223819e-09 -1.73766118e-09 1.13415863e-10] [ 4.70223819e-09 1.73766118e-09 -1.13415863e-10] [ 1.13415863e-10 -4.70223819e-09 1.73766118e-09] [-1.13415863e-10 -4.70223819e-09 -1.73766118e-09] [ 1.13415863e-10 4.70223819e-09 -1.73766118e-09] [-1.13415863e-10 4.70223819e-09 1.73766118e-09] [ 1.73766118e-09 1.13415863e-10 -4.70223819e-09] [-1.73766118e-09 -1.13415863e-10 -4.70223819e-09] [-1.73766118e-09 1.13415863e-10 4.70223819e-09] [ 1.73766118e-09 -1.13415863e-10 4.70223819e-09] [-4.70223819e-09 1.73766118e-09 1.13415863e-10] [-4.70223819e-09 -1.73766118e-09 -1.13415863e-10] [ 4.70223819e-09 -1.73766118e-09 1.13415863e-10] [ 4.70223819e-09 1.73766118e-09 -1.13415863e-10] [ 1.13415863e-10 -4.70223819e-09 1.73766118e-09] [-1.13415863e-10 -4.70223819e-09 -1.73766118e-09] [ 1.13415863e-10 4.70223819e-09 -1.73766118e-09] [-1.13415863e-10 4.70223819e-09 1.73766118e-09] [-1.73766118e-09 -1.13415863e-10 4.70223819e-09] [ 1.73766118e-09 1.13415863e-10 4.70223819e-09] [ 1.73766118e-09 -1.13415863e-10 -4.70223819e-09] [-1.73766118e-09 1.13415863e-10 -4.70223819e-09] [ 4.70223819e-09 -1.73766118e-09 -1.13415863e-10] [ 4.70223819e-09 1.73766118e-09 1.13415863e-10] [-4.70223819e-09 1.73766118e-09 -1.13415863e-10] [-4.70223819e-09 -1.73766118e-09 1.13415863e-10] [-1.13415863e-10 4.70223819e-09 -1.73766118e-09] [ 1.13415863e-10 4.70223819e-09 1.73766118e-09] [-1.13415863e-10 -4.70223819e-09 1.73766118e-09] [ 1.13415863e-10 -4.70223819e-09 -1.73766118e-09] [-1.73766118e-09 -1.13415863e-10 4.70223819e-09] [ 1.73766118e-09 1.13415863e-10 4.70223819e-09] [ 1.73766118e-09 -1.13415863e-10 -4.70223819e-09] [-1.73766118e-09 1.13415863e-10 -4.70223819e-09] [ 4.70223819e-09 -1.73766118e-09 -1.13415863e-10] [ 4.70223819e-09 1.73766118e-09 1.13415863e-10] [-4.70223819e-09 1.73766118e-09 -1.13415863e-10] [-4.70223819e-09 -1.73766118e-09 1.13415863e-10] [-1.13415863e-10 4.70223819e-09 -1.73766118e-09] [ 1.13415863e-10 4.70223819e-09 1.73766118e-09] [-1.13415863e-10 -4.70223819e-09 1.73766118e-09] [ 1.13415863e-10 -4.70223819e-09 -1.73766118e-09] [-1.73766118e-09 -1.13415863e-10 4.70223819e-09] [ 1.73766118e-09 1.13415863e-10 4.70223819e-09] [ 1.73766118e-09 -1.13415863e-10 -4.70223819e-09] [-1.73766118e-09 1.13415863e-10 -4.70223819e-09] [ 4.70223819e-09 -1.73766118e-09 -1.13415863e-10] [ 4.70223819e-09 1.73766118e-09 1.13415863e-10] [-4.70223819e-09 1.73766118e-09 -1.13415863e-10] [-4.70223819e-09 -1.73766118e-09 1.13415863e-10] [-1.13415863e-10 4.70223819e-09 -1.73766118e-09] [ 1.13415863e-10 4.70223819e-09 1.73766118e-09] [-1.13415863e-10 -4.70223819e-09 1.73766118e-09] [ 1.13415863e-10 -4.70223819e-09 -1.73766118e-09] [-1.73766118e-09 -1.13415863e-10 4.70223819e-09] [ 1.73766118e-09 1.13415863e-10 4.70223819e-09] [ 1.73766118e-09 -1.13415863e-10 -4.70223819e-09] [-1.73766118e-09 1.13415863e-10 -4.70223819e-09] [ 4.70223819e-09 -1.73766118e-09 -1.13415863e-10] [ 4.70223819e-09 1.73766118e-09 1.13415863e-10] [-4.70223819e-09 1.73766118e-09 -1.13415863e-10] [-4.70223819e-09 -1.73766118e-09 1.13415863e-10] [-1.13415863e-10 4.70223819e-09 -1.73766118e-09] [ 1.13415863e-10 4.70223819e-09 1.73766118e-09] [-1.13415863e-10 -4.70223819e-09 1.73766118e-09] [ 1.13415863e-10 -4.70223819e-09 -1.73766118e-09]] stress = [-1.75160250e-11 -1.75160250e-11 -1.75160250e-11 0.00000000e+00 0.00000000e+00 8.12538287e-23] energy per atom = -6.524461853925827 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0