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: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 16:07:53 -785.722914 23.447775 BFGS: 1 16:07:56 -1024.905200 17.079154 BFGS: 2 16:07:58 -1121.913055 8.321183 BFGS: 3 16:08:01 -1135.345693 6.659621 BFGS: 4 16:08:03 -1154.905558 5.387268 BFGS: 5 16:08:06 -1187.195604 3.570531 BFGS: 6 16:08:08 -1205.144019 2.579492 BFGS: 7 16:08:10 -1216.512800 2.802976 BFGS: 8 16:08:12 -1222.725719 2.679166 BFGS: 9 16:08:13 -1226.192140 1.283645 BFGS: 10 16:08:15 -1227.406882 1.242430 BFGS: 11 16:08:20 -1229.642550 1.176931 BFGS: 12 16:08:21 -1231.116464 1.072687 BFGS: 13 16:08:24 -1232.330797 0.612252 BFGS: 14 16:08:27 -1232.725248 0.188910 BFGS: 15 16:08:29 -1232.799935 0.089483 BFGS: 16 16:08:31 -1232.817396 0.096488 BFGS: 17 16:08:34 -1232.824972 0.089642 BFGS: 18 16:08:36 -1232.832903 0.064960 BFGS: 19 16:08:38 -1232.840971 0.049489 BFGS: 20 16:08:40 -1232.848167 0.044298 BFGS: 21 16:08:45 -1232.854412 0.051643 BFGS: 22 16:08:47 -1232.861079 0.046128 BFGS: 23 16:08:49 -1232.868043 0.047396 BFGS: 24 16:08:51 -1232.873198 0.034518 BFGS: 25 16:08:55 -1232.876017 0.020309 BFGS: 26 16:08:57 -1232.877869 0.021239 BFGS: 27 16:09:02 -1232.879536 0.017120 BFGS: 28 16:09:06 -1232.880633 0.012682 BFGS: 29 16:09:10 -1232.880967 0.004316 BFGS: 30 16:09:12 -1232.881012 0.002727 BFGS: 31 16:09:16 -1232.881027 0.002200 BFGS: 32 16:09:21 -1232.881057 0.002542 BFGS: 33 16:09:23 -1232.881101 0.003138 BFGS: 34 16:09:26 -1232.881143 0.002350 BFGS: 35 16:09:27 -1232.881159 0.000832 BFGS: 36 16:09:29 -1232.881161 0.000128 BFGS: 37 16:09:30 -1232.881161 0.000023 BFGS: 38 16:09:32 -1232.881161 0.000007 BFGS: 39 16:09:36 -1232.881161 0.000002 BFGS: 40 16:09:37 -1232.881161 0.000000 BFGS: 41 16:09:38 -1232.881161 0.000000 BFGS: 42 16:09:41 -1232.881161 0.000000 Minimization converged after 42 steps. Maximum force component: 4.190668381954556e-09 eV/Angstrom Maximum stress component: 6.263071547115507e-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 = [[2.13766425e-35 5.31807672e-02 7.39679841e-01] [0.00000000e+00 9.46819233e-01 7.39679841e-01] [8.45938444e-36 5.31807672e-02 2.60320159e-01] [1.93763570e-35 9.46819233e-01 2.60320159e-01] [7.39679841e-01 1.00000000e+00 5.31807672e-02] [7.39679841e-01 1.00000000e+00 9.46819233e-01] [2.60320159e-01 1.00000000e+00 5.31807672e-02] [2.60320159e-01 1.00000000e+00 9.46819233e-01] [5.31807672e-02 7.39679841e-01 4.01241445e-35] [9.46819233e-01 7.39679841e-01 0.00000000e+00] [5.31807672e-02 2.60320159e-01 0.00000000e+00] [9.46819233e-01 2.60320159e-01 0.00000000e+00] [2.70282335e-35 5.53180767e-01 2.39679841e-01] [0.00000000e+00 4.46819233e-01 2.39679841e-01] [0.00000000e+00 5.53180767e-01 7.60320159e-01] [4.81132775e-35 4.46819233e-01 7.60320159e-01] [7.39679841e-01 5.00000000e-01 5.53180767e-01] [7.39679841e-01 5.00000000e-01 4.46819233e-01] [2.60320159e-01 5.00000000e-01 5.53180767e-01] [2.60320159e-01 5.00000000e-01 4.46819233e-01] [5.31807672e-02 2.39679841e-01 5.00000000e-01] [9.46819233e-01 2.39679841e-01 5.00000000e-01] [5.31807672e-02 7.60320159e-01 5.00000000e-01] [9.46819233e-01 7.60320159e-01 5.00000000e-01] [5.00000000e-01 5.31807672e-02 2.39679841e-01] [5.00000000e-01 9.46819233e-01 2.39679841e-01] [5.00000000e-01 5.31807672e-02 7.60320159e-01] [5.00000000e-01 9.46819233e-01 7.60320159e-01] [2.39679841e-01 1.00000000e+00 5.53180767e-01] [2.39679841e-01 1.00000000e+00 4.46819233e-01] [7.60320159e-01 1.00000000e+00 5.53180767e-01] [7.60320159e-01 1.00000000e+00 4.46819233e-01] [5.53180767e-01 7.39679841e-01 5.00000000e-01] [4.46819233e-01 7.39679841e-01 5.00000000e-01] [5.53180767e-01 2.60320159e-01 5.00000000e-01] [4.46819233e-01 2.60320159e-01 5.00000000e-01] [5.00000000e-01 5.53180767e-01 7.39679841e-01] [5.00000000e-01 4.46819233e-01 7.39679841e-01] [5.00000000e-01 5.53180767e-01 2.60320159e-01] [5.00000000e-01 4.46819233e-01 2.60320159e-01] [2.39679841e-01 5.00000000e-01 5.31807672e-02] [2.39679841e-01 5.00000000e-01 9.46819233e-01] [7.60320159e-01 5.00000000e-01 5.31807672e-02] [7.60320159e-01 5.00000000e-01 9.46819233e-01] [5.53180767e-01 2.39679841e-01 4.01235936e-35] [4.46819233e-01 2.39679841e-01 0.00000000e+00] [5.53180767e-01 7.60320159e-01 3.69301110e-35] [4.46819233e-01 7.60320159e-01 0.00000000e+00] [6.07033737e-01 7.72962807e-01 5.87135935e-01] [3.92966263e-01 2.27037193e-01 5.87135935e-01] [3.92966263e-01 7.72962807e-01 4.12864065e-01] [6.07033737e-01 2.27037193e-01 4.12864065e-01] [5.87135935e-01 6.07033737e-01 7.72962807e-01] [5.87135935e-01 3.92966263e-01 2.27037193e-01] [4.12864065e-01 3.92966263e-01 7.72962807e-01] [4.12864065e-01 6.07033737e-01 2.27037193e-01] [7.72962807e-01 5.87135935e-01 6.07033737e-01] [2.27037193e-01 5.87135935e-01 3.92966263e-01] [7.72962807e-01 4.12864065e-01 3.92966263e-01] [2.27037193e-01 4.12864065e-01 6.07033737e-01] [6.07033737e-01 2.72962807e-01 8.71359350e-02] [3.92966263e-01 7.27037193e-01 8.71359350e-02] [3.92966263e-01 2.72962807e-01 9.12864065e-01] [6.07033737e-01 7.27037193e-01 9.12864065e-01] [5.87135935e-01 1.07033737e-01 2.72962807e-01] [5.87135935e-01 8.92966263e-01 7.27037193e-01] [4.12864065e-01 8.92966263e-01 2.72962807e-01] [4.12864065e-01 1.07033737e-01 7.27037193e-01] [7.72962807e-01 8.71359350e-02 1.07033737e-01] [2.27037193e-01 8.71359350e-02 8.92966263e-01] [7.72962807e-01 9.12864065e-01 8.92966263e-01] [2.27037193e-01 9.12864065e-01 1.07033737e-01] [1.07033737e-01 7.72962807e-01 8.71359350e-02] [8.92966263e-01 2.27037193e-01 8.71359350e-02] [8.92966263e-01 7.72962807e-01 9.12864065e-01] [1.07033737e-01 2.27037193e-01 9.12864065e-01] [8.71359350e-02 6.07033737e-01 2.72962807e-01] [8.71359350e-02 3.92966263e-01 7.27037193e-01] [9.12864065e-01 3.92966263e-01 2.72962807e-01] [9.12864065e-01 6.07033737e-01 7.27037193e-01] [2.72962807e-01 5.87135935e-01 1.07033737e-01] [7.27037193e-01 5.87135935e-01 8.92966263e-01] [2.72962807e-01 4.12864065e-01 8.92966263e-01] [7.27037193e-01 4.12864065e-01 1.07033737e-01] [1.07033737e-01 2.72962807e-01 5.87135935e-01] [8.92966263e-01 7.27037193e-01 5.87135935e-01] [8.92966263e-01 2.72962807e-01 4.12864065e-01] [1.07033737e-01 7.27037193e-01 4.12864065e-01] [8.71359350e-02 1.07033737e-01 7.72962807e-01] [8.71359350e-02 8.92966263e-01 2.27037193e-01] [9.12864065e-01 8.92966263e-01 7.72962807e-01] [9.12864065e-01 1.07033737e-01 2.27037193e-01] [2.72962807e-01 8.71359350e-02 6.07033737e-01] [7.27037193e-01 8.71359350e-02 3.92966263e-01] [2.72962807e-01 9.12864065e-01 3.92966263e-01] [7.27037193e-01 9.12864065e-01 6.07033737e-01] [3.92966263e-01 2.27037193e-01 4.12864065e-01] [6.07033737e-01 7.72962807e-01 4.12864065e-01] [6.07033737e-01 2.27037193e-01 5.87135935e-01] [3.92966263e-01 7.72962807e-01 5.87135935e-01] [4.12864065e-01 3.92966263e-01 2.27037193e-01] [4.12864065e-01 6.07033737e-01 7.72962807e-01] [5.87135935e-01 6.07033737e-01 2.27037193e-01] [5.87135935e-01 3.92966263e-01 7.72962807e-01] [2.27037193e-01 4.12864065e-01 3.92966263e-01] [7.72962807e-01 4.12864065e-01 6.07033737e-01] [2.27037193e-01 5.87135935e-01 6.07033737e-01] [7.72962807e-01 5.87135935e-01 3.92966263e-01] [3.92966263e-01 7.27037193e-01 9.12864065e-01] [6.07033737e-01 2.72962807e-01 9.12864065e-01] [6.07033737e-01 7.27037193e-01 8.71359350e-02] [3.92966263e-01 2.72962807e-01 8.71359350e-02] [4.12864065e-01 8.92966263e-01 7.27037193e-01] [4.12864065e-01 1.07033737e-01 2.72962807e-01] [5.87135935e-01 1.07033737e-01 7.27037193e-01] [5.87135935e-01 8.92966263e-01 2.72962807e-01] [2.27037193e-01 9.12864065e-01 8.92966263e-01] [7.72962807e-01 9.12864065e-01 1.07033737e-01] [2.27037193e-01 8.71359350e-02 1.07033737e-01] [7.72962807e-01 8.71359350e-02 8.92966263e-01] [8.92966263e-01 2.27037193e-01 9.12864065e-01] [1.07033737e-01 7.72962807e-01 9.12864065e-01] [1.07033737e-01 2.27037193e-01 8.71359350e-02] [8.92966263e-01 7.72962807e-01 8.71359350e-02] [9.12864065e-01 3.92966263e-01 7.27037193e-01] [9.12864065e-01 6.07033737e-01 2.72962807e-01] [8.71359350e-02 6.07033737e-01 7.27037193e-01] [8.71359350e-02 3.92966263e-01 2.72962807e-01] [7.27037193e-01 4.12864065e-01 8.92966263e-01] [2.72962807e-01 4.12864065e-01 1.07033737e-01] [7.27037193e-01 5.87135935e-01 1.07033737e-01] [2.72962807e-01 5.87135935e-01 8.92966263e-01] [8.92966263e-01 7.27037193e-01 4.12864065e-01] [1.07033737e-01 2.72962807e-01 4.12864065e-01] [1.07033737e-01 7.27037193e-01 5.87135935e-01] [8.92966263e-01 2.72962807e-01 5.87135935e-01] [9.12864065e-01 8.92966263e-01 2.27037193e-01] [9.12864065e-01 1.07033737e-01 7.72962807e-01] [8.71359350e-02 1.07033737e-01 2.27037193e-01] [8.71359350e-02 8.92966263e-01 7.72962807e-01] [7.27037193e-01 9.12864065e-01 3.92966263e-01] [2.72962807e-01 9.12864065e-01 6.07033737e-01] [7.27037193e-01 8.71359350e-02 6.07033737e-01] [2.72962807e-01 8.71359350e-02 3.92966263e-01] [6.94169672e-01 3.26815776e-01 5.38529695e-02] [3.05830328e-01 6.73184224e-01 5.38529695e-02] [3.05830328e-01 3.26815776e-01 9.46147031e-01] [6.94169672e-01 6.73184224e-01 9.46147031e-01] [5.38529695e-02 6.94169672e-01 3.26815776e-01] [5.38529695e-02 3.05830328e-01 6.73184224e-01] [9.46147031e-01 3.05830328e-01 3.26815776e-01] [9.46147031e-01 6.94169672e-01 6.73184224e-01] [3.26815776e-01 5.38529695e-02 6.94169672e-01] [6.73184224e-01 5.38529695e-02 3.05830328e-01] [3.26815776e-01 9.46147031e-01 3.05830328e-01] [6.73184224e-01 9.46147031e-01 6.94169672e-01] [6.94169672e-01 8.26815776e-01 5.53852969e-01] [3.05830328e-01 1.73184224e-01 5.53852969e-01] [3.05830328e-01 8.26815776e-01 4.46147031e-01] [6.94169672e-01 1.73184224e-01 4.46147031e-01] [5.38529695e-02 1.94169672e-01 8.26815776e-01] [5.38529695e-02 8.05830328e-01 1.73184224e-01] [9.46147031e-01 8.05830328e-01 8.26815776e-01] [9.46147031e-01 1.94169672e-01 1.73184224e-01] [3.26815776e-01 5.53852969e-01 1.94169672e-01] [6.73184224e-01 5.53852969e-01 8.05830328e-01] [3.26815776e-01 4.46147031e-01 8.05830328e-01] [6.73184224e-01 4.46147031e-01 1.94169672e-01] [1.94169672e-01 3.26815776e-01 5.53852969e-01] [8.05830328e-01 6.73184224e-01 5.53852969e-01] [8.05830328e-01 3.26815776e-01 4.46147031e-01] [1.94169672e-01 6.73184224e-01 4.46147031e-01] [5.53852969e-01 6.94169672e-01 8.26815776e-01] [5.53852969e-01 3.05830328e-01 1.73184224e-01] [4.46147031e-01 3.05830328e-01 8.26815776e-01] [4.46147031e-01 6.94169672e-01 1.73184224e-01] [8.26815776e-01 5.38529695e-02 1.94169672e-01] [1.73184224e-01 5.38529695e-02 8.05830328e-01] [8.26815776e-01 9.46147031e-01 8.05830328e-01] [1.73184224e-01 9.46147031e-01 1.94169672e-01] [1.94169672e-01 8.26815776e-01 5.38529695e-02] [8.05830328e-01 1.73184224e-01 5.38529695e-02] [8.05830328e-01 8.26815776e-01 9.46147031e-01] [1.94169672e-01 1.73184224e-01 9.46147031e-01] [5.53852969e-01 1.94169672e-01 3.26815776e-01] [5.53852969e-01 8.05830328e-01 6.73184224e-01] [4.46147031e-01 8.05830328e-01 3.26815776e-01] [4.46147031e-01 1.94169672e-01 6.73184224e-01] [8.26815776e-01 5.53852969e-01 6.94169672e-01] [1.73184224e-01 5.53852969e-01 3.05830328e-01] [8.26815776e-01 4.46147031e-01 3.05830328e-01] [1.73184224e-01 4.46147031e-01 6.94169672e-01] [3.05830328e-01 6.73184224e-01 9.46147031e-01] [6.94169672e-01 3.26815776e-01 9.46147031e-01] [6.94169672e-01 6.73184224e-01 5.38529695e-02] [3.05830328e-01 3.26815776e-01 5.38529695e-02] [9.46147031e-01 3.05830328e-01 6.73184224e-01] [9.46147031e-01 6.94169672e-01 3.26815776e-01] [5.38529695e-02 6.94169672e-01 6.73184224e-01] [5.38529695e-02 3.05830328e-01 3.26815776e-01] [6.73184224e-01 9.46147031e-01 3.05830328e-01] [3.26815776e-01 9.46147031e-01 6.94169672e-01] [6.73184224e-01 5.38529695e-02 6.94169672e-01] [3.26815776e-01 5.38529695e-02 3.05830328e-01] [3.05830328e-01 1.73184224e-01 4.46147031e-01] [6.94169672e-01 8.26815776e-01 4.46147031e-01] [6.94169672e-01 1.73184224e-01 5.53852969e-01] [3.05830328e-01 8.26815776e-01 5.53852969e-01] [9.46147031e-01 8.05830328e-01 1.73184224e-01] [9.46147031e-01 1.94169672e-01 8.26815776e-01] [5.38529695e-02 1.94169672e-01 1.73184224e-01] [5.38529695e-02 8.05830328e-01 8.26815776e-01] [6.73184224e-01 4.46147031e-01 8.05830328e-01] [3.26815776e-01 4.46147031e-01 1.94169672e-01] [6.73184224e-01 5.53852969e-01 1.94169672e-01] [3.26815776e-01 5.53852969e-01 8.05830328e-01] [8.05830328e-01 6.73184224e-01 4.46147031e-01] [1.94169672e-01 3.26815776e-01 4.46147031e-01] [1.94169672e-01 6.73184224e-01 5.53852969e-01] [8.05830328e-01 3.26815776e-01 5.53852969e-01] [4.46147031e-01 3.05830328e-01 1.73184224e-01] [4.46147031e-01 6.94169672e-01 8.26815776e-01] [5.53852969e-01 6.94169672e-01 1.73184224e-01] [5.53852969e-01 3.05830328e-01 8.26815776e-01] [1.73184224e-01 9.46147031e-01 8.05830328e-01] [8.26815776e-01 9.46147031e-01 1.94169672e-01] [1.73184224e-01 5.38529695e-02 1.94169672e-01] [8.26815776e-01 5.38529695e-02 8.05830328e-01] [8.05830328e-01 1.73184224e-01 9.46147031e-01] [1.94169672e-01 8.26815776e-01 9.46147031e-01] [1.94169672e-01 1.73184224e-01 5.38529695e-02] [8.05830328e-01 8.26815776e-01 5.38529695e-02] [4.46147031e-01 8.05830328e-01 6.73184224e-01] [4.46147031e-01 1.94169672e-01 3.26815776e-01] [5.53852969e-01 1.94169672e-01 6.73184224e-01] [5.53852969e-01 8.05830328e-01 3.26815776e-01] [1.73184224e-01 4.46147031e-01 3.05830328e-01] [8.26815776e-01 4.46147031e-01 6.94169672e-01] [1.73184224e-01 5.53852969e-01 6.94169672e-01] [8.26815776e-01 5.53852969e-01 3.05830328e-01]] cellpar = Cell([[14.934949422280775, 2.0340641090052445e-36, 0.0], [5.347094991678619e-36, 14.934949422280775, 0.0], [0.0, 0.0, 14.934949422280775]]) forces = [[-1.22724976e-31 -2.18777991e-09 3.09101099e-10] [ 7.83281328e-46 2.18777991e-09 3.09101099e-10] [-1.22724976e-31 -2.18777991e-09 -3.09101099e-10] [ 7.83281328e-46 2.18777991e-09 -3.09101099e-10] [ 3.09101099e-10 -1.22724976e-31 -2.18777991e-09] [ 3.09101099e-10 -1.22724976e-31 2.18777991e-09] [-3.09101099e-10 -4.20979967e-47 -2.18777991e-09] [-3.09101099e-10 -4.20979967e-47 2.18777991e-09] [-2.18777991e-09 3.09101099e-10 -1.22724976e-31] [ 2.18777991e-09 3.09101099e-10 -1.22724976e-31] [-2.18777991e-09 -3.09101099e-10 0.00000000e+00] [ 2.18777991e-09 -3.09101099e-10 0.00000000e+00] [-7.83281328e-46 -2.18777991e-09 3.09101099e-10] [ 7.83281328e-46 2.18777991e-09 3.09101099e-10] [-2.45449953e-31 -2.18777991e-09 -3.09101099e-10] [ 7.83281328e-46 2.18777991e-09 -3.09101099e-10] [ 3.09101099e-10 -1.22724976e-31 -2.18777991e-09] [ 3.09101099e-10 -1.22724976e-31 2.18777991e-09] [-3.09101099e-10 -4.20979967e-47 -2.18777991e-09] [-3.09101099e-10 -4.20979967e-47 2.18777991e-09] [-2.18777991e-09 3.09101099e-10 -1.22724976e-31] [ 2.18777991e-09 3.09101099e-10 -1.22724976e-31] [-2.18777991e-09 -3.09101099e-10 0.00000000e+00] [ 2.18777991e-09 -3.09101099e-10 0.00000000e+00] [-1.22724976e-31 -2.18777991e-09 3.09101099e-10] [ 7.83281328e-46 2.18777991e-09 3.09101099e-10] [-6.13624881e-32 -2.18777991e-09 -3.09101099e-10] [ 7.83281328e-46 2.18777991e-09 -3.09101099e-10] [ 3.09101099e-10 -1.22724976e-31 -2.18777991e-09] [ 3.09101099e-10 -1.22724976e-31 2.18777991e-09] [-3.09101099e-10 -4.20979967e-47 -2.18777991e-09] [-3.09101099e-10 -4.20979967e-47 2.18777991e-09] [-2.18777991e-09 3.09101099e-10 -1.22724976e-31] [ 2.18777991e-09 3.09101099e-10 -1.22724976e-31] [-2.18777991e-09 -3.09101099e-10 0.00000000e+00] [ 2.18777991e-09 -3.09101099e-10 0.00000000e+00] [-6.13624881e-32 -2.18777991e-09 3.09101099e-10] [-6.13624881e-32 2.18777991e-09 3.09101099e-10] [-2.45449953e-31 -2.18777991e-09 -3.09101099e-10] [ 7.83281328e-46 2.18777991e-09 -3.09101099e-10] [ 3.09101099e-10 -1.22724976e-31 -2.18777991e-09] [ 3.09101099e-10 -1.22724976e-31 2.18777991e-09] [-3.09101099e-10 -4.20979967e-47 -2.18777991e-09] [-3.09101099e-10 -4.20979967e-47 2.18777991e-09] [-2.18777991e-09 3.09101099e-10 -1.22724976e-31] [ 2.18777991e-09 3.09101099e-10 -1.22724976e-31] [-2.18777991e-09 -3.09101099e-10 0.00000000e+00] [ 2.18777991e-09 -3.09101099e-10 0.00000000e+00] [ 1.94261937e-09 1.46387294e-09 -2.22437135e-09] [-1.94261937e-09 -1.46387294e-09 -2.22437135e-09] [-1.94261937e-09 1.46387294e-09 2.22437135e-09] [ 1.94261937e-09 -1.46387294e-09 2.22437135e-09] [-2.22437135e-09 1.94261937e-09 1.46387294e-09] [-2.22437135e-09 -1.94261937e-09 -1.46387294e-09] [ 2.22437135e-09 -1.94261937e-09 1.46387294e-09] [ 2.22437135e-09 1.94261937e-09 -1.46387294e-09] [ 1.46387294e-09 -2.22437135e-09 1.94261937e-09] [-1.46387294e-09 -2.22437135e-09 -1.94261937e-09] [ 1.46387294e-09 2.22437135e-09 -1.94261937e-09] [-1.46387294e-09 2.22437135e-09 1.94261937e-09] [ 1.94261937e-09 1.46387294e-09 -2.22437135e-09] [-1.94261937e-09 -1.46387294e-09 -2.22437135e-09] [-1.94261937e-09 1.46387294e-09 2.22437135e-09] [ 1.94261937e-09 -1.46387294e-09 2.22437135e-09] [-2.22437135e-09 1.94261937e-09 1.46387294e-09] [-2.22437135e-09 -1.94261937e-09 -1.46387294e-09] [ 2.22437135e-09 -1.94261937e-09 1.46387294e-09] [ 2.22437135e-09 1.94261937e-09 -1.46387294e-09] [ 1.46387294e-09 -2.22437135e-09 1.94261937e-09] [-1.46387294e-09 -2.22437135e-09 -1.94261937e-09] [ 1.46387294e-09 2.22437135e-09 -1.94261937e-09] [-1.46387294e-09 2.22437135e-09 1.94261937e-09] [ 1.94261937e-09 1.46387294e-09 -2.22437135e-09] [-1.94261937e-09 -1.46387294e-09 -2.22437135e-09] [-1.94261937e-09 1.46387294e-09 2.22437135e-09] [ 1.94261937e-09 -1.46387294e-09 2.22437135e-09] [-2.22437135e-09 1.94261937e-09 1.46387294e-09] [-2.22437135e-09 -1.94261937e-09 -1.46387294e-09] [ 2.22437135e-09 -1.94261937e-09 1.46387294e-09] [ 2.22437135e-09 1.94261937e-09 -1.46387294e-09] [ 1.46387294e-09 -2.22437135e-09 1.94261937e-09] [-1.46387294e-09 -2.22437135e-09 -1.94261937e-09] [ 1.46387294e-09 2.22437135e-09 -1.94261937e-09] [-1.46387294e-09 2.22437135e-09 1.94261937e-09] [ 1.94261937e-09 1.46387294e-09 -2.22437135e-09] [-1.94261937e-09 -1.46387294e-09 -2.22437135e-09] [-1.94261937e-09 1.46387294e-09 2.22437135e-09] [ 1.94261937e-09 -1.46387294e-09 2.22437135e-09] [-2.22437135e-09 1.94261937e-09 1.46387294e-09] [-2.22437135e-09 -1.94261937e-09 -1.46387294e-09] [ 2.22437135e-09 -1.94261937e-09 1.46387294e-09] [ 2.22437135e-09 1.94261937e-09 -1.46387294e-09] [ 1.46387294e-09 -2.22437135e-09 1.94261937e-09] [-1.46387294e-09 -2.22437135e-09 -1.94261937e-09] [ 1.46387294e-09 2.22437135e-09 -1.94261937e-09] [-1.46387294e-09 2.22437135e-09 1.94261937e-09] [-1.94261937e-09 -1.46387294e-09 2.22437135e-09] [ 1.94261937e-09 1.46387294e-09 2.22437135e-09] [ 1.94261937e-09 -1.46387294e-09 -2.22437135e-09] [-1.94261937e-09 1.46387294e-09 -2.22437135e-09] [ 2.22437135e-09 -1.94261937e-09 -1.46387294e-09] [ 2.22437135e-09 1.94261937e-09 1.46387294e-09] [-2.22437135e-09 1.94261937e-09 -1.46387294e-09] [-2.22437135e-09 -1.94261937e-09 1.46387294e-09] [-1.46387294e-09 2.22437135e-09 -1.94261937e-09] [ 1.46387294e-09 2.22437135e-09 1.94261937e-09] [-1.46387294e-09 -2.22437135e-09 1.94261937e-09] [ 1.46387294e-09 -2.22437135e-09 -1.94261937e-09] [-1.94261937e-09 -1.46387294e-09 2.22437135e-09] [ 1.94261937e-09 1.46387294e-09 2.22437135e-09] [ 1.94261937e-09 -1.46387294e-09 -2.22437135e-09] [-1.94261937e-09 1.46387294e-09 -2.22437135e-09] [ 2.22437135e-09 -1.94261937e-09 -1.46387294e-09] [ 2.22437135e-09 1.94261937e-09 1.46387294e-09] [-2.22437135e-09 1.94261937e-09 -1.46387294e-09] [-2.22437135e-09 -1.94261937e-09 1.46387294e-09] [-1.46387294e-09 2.22437135e-09 -1.94261937e-09] [ 1.46387294e-09 2.22437135e-09 1.94261937e-09] [-1.46387294e-09 -2.22437135e-09 1.94261937e-09] [ 1.46387294e-09 -2.22437135e-09 -1.94261937e-09] [-1.94261937e-09 -1.46387294e-09 2.22437135e-09] [ 1.94261937e-09 1.46387294e-09 2.22437135e-09] [ 1.94261937e-09 -1.46387294e-09 -2.22437135e-09] [-1.94261937e-09 1.46387294e-09 -2.22437135e-09] [ 2.22437135e-09 -1.94261937e-09 -1.46387294e-09] [ 2.22437135e-09 1.94261937e-09 1.46387294e-09] [-2.22437135e-09 1.94261937e-09 -1.46387294e-09] [-2.22437135e-09 -1.94261937e-09 1.46387294e-09] [-1.46387294e-09 2.22437135e-09 -1.94261937e-09] [ 1.46387294e-09 2.22437135e-09 1.94261937e-09] [-1.46387294e-09 -2.22437135e-09 1.94261937e-09] [ 1.46387294e-09 -2.22437135e-09 -1.94261937e-09] [-1.94261937e-09 -1.46387294e-09 2.22437135e-09] [ 1.94261937e-09 1.46387294e-09 2.22437135e-09] [ 1.94261937e-09 -1.46387294e-09 -2.22437135e-09] [-1.94261937e-09 1.46387294e-09 -2.22437135e-09] [ 2.22437135e-09 -1.94261937e-09 -1.46387294e-09] [ 2.22437135e-09 1.94261937e-09 1.46387294e-09] [-2.22437135e-09 1.94261937e-09 -1.46387294e-09] [-2.22437135e-09 -1.94261937e-09 1.46387294e-09] [-1.46387294e-09 2.22437135e-09 -1.94261937e-09] [ 1.46387294e-09 2.22437135e-09 1.94261937e-09] [-1.46387294e-09 -2.22437135e-09 1.94261937e-09] [ 1.46387294e-09 -2.22437135e-09 -1.94261937e-09] [-1.05044949e-09 -2.36592602e-09 -4.19066838e-09] [ 1.05044949e-09 2.36592602e-09 -4.19066838e-09] [ 1.05044949e-09 -2.36592602e-09 4.19066838e-09] [-1.05044949e-09 2.36592602e-09 4.19066838e-09] [-4.19066838e-09 -1.05044949e-09 -2.36592602e-09] [-4.19066838e-09 1.05044949e-09 2.36592602e-09] [ 4.19066838e-09 1.05044949e-09 -2.36592602e-09] [ 4.19066838e-09 -1.05044949e-09 2.36592602e-09] [-2.36592602e-09 -4.19066838e-09 -1.05044949e-09] [ 2.36592602e-09 -4.19066838e-09 1.05044949e-09] [-2.36592602e-09 4.19066838e-09 1.05044949e-09] [ 2.36592602e-09 4.19066838e-09 -1.05044949e-09] [-1.05044949e-09 -2.36592602e-09 -4.19066838e-09] [ 1.05044949e-09 2.36592602e-09 -4.19066838e-09] [ 1.05044949e-09 -2.36592602e-09 4.19066838e-09] [-1.05044949e-09 2.36592602e-09 4.19066838e-09] [-4.19066838e-09 -1.05044949e-09 -2.36592602e-09] [-4.19066838e-09 1.05044949e-09 2.36592602e-09] [ 4.19066838e-09 1.05044949e-09 -2.36592602e-09] [ 4.19066838e-09 -1.05044949e-09 2.36592602e-09] [-2.36592602e-09 -4.19066838e-09 -1.05044949e-09] [ 2.36592602e-09 -4.19066838e-09 1.05044949e-09] [-2.36592602e-09 4.19066838e-09 1.05044949e-09] [ 2.36592602e-09 4.19066838e-09 -1.05044949e-09] [-1.05044949e-09 -2.36592602e-09 -4.19066838e-09] [ 1.05044949e-09 2.36592602e-09 -4.19066838e-09] [ 1.05044949e-09 -2.36592602e-09 4.19066838e-09] [-1.05044949e-09 2.36592602e-09 4.19066838e-09] [-4.19066838e-09 -1.05044949e-09 -2.36592602e-09] [-4.19066838e-09 1.05044949e-09 2.36592602e-09] [ 4.19066838e-09 1.05044949e-09 -2.36592602e-09] [ 4.19066838e-09 -1.05044949e-09 2.36592602e-09] [-2.36592602e-09 -4.19066838e-09 -1.05044949e-09] [ 2.36592602e-09 -4.19066838e-09 1.05044949e-09] [-2.36592602e-09 4.19066838e-09 1.05044949e-09] [ 2.36592602e-09 4.19066838e-09 -1.05044949e-09] [-1.05044949e-09 -2.36592602e-09 -4.19066838e-09] [ 1.05044949e-09 2.36592602e-09 -4.19066838e-09] [ 1.05044949e-09 -2.36592602e-09 4.19066838e-09] [-1.05044949e-09 2.36592602e-09 4.19066838e-09] [-4.19066838e-09 -1.05044949e-09 -2.36592602e-09] [-4.19066838e-09 1.05044949e-09 2.36592602e-09] [ 4.19066838e-09 1.05044949e-09 -2.36592602e-09] [ 4.19066838e-09 -1.05044949e-09 2.36592602e-09] [-2.36592602e-09 -4.19066838e-09 -1.05044949e-09] [ 2.36592602e-09 -4.19066838e-09 1.05044949e-09] [-2.36592602e-09 4.19066838e-09 1.05044949e-09] [ 2.36592602e-09 4.19066838e-09 -1.05044949e-09] [ 1.05044949e-09 2.36592602e-09 4.19066838e-09] [-1.05044949e-09 -2.36592602e-09 4.19066838e-09] [-1.05044949e-09 2.36592602e-09 -4.19066838e-09] [ 1.05044949e-09 -2.36592602e-09 -4.19066838e-09] [ 4.19066838e-09 1.05044949e-09 2.36592602e-09] [ 4.19066838e-09 -1.05044949e-09 -2.36592602e-09] [-4.19066838e-09 -1.05044949e-09 2.36592602e-09] [-4.19066838e-09 1.05044949e-09 -2.36592602e-09] [ 2.36592602e-09 4.19066838e-09 1.05044949e-09] [-2.36592602e-09 4.19066838e-09 -1.05044949e-09] [ 2.36592602e-09 -4.19066838e-09 -1.05044949e-09] [-2.36592602e-09 -4.19066838e-09 1.05044949e-09] [ 1.05044949e-09 2.36592602e-09 4.19066838e-09] [-1.05044949e-09 -2.36592602e-09 4.19066838e-09] [-1.05044949e-09 2.36592602e-09 -4.19066838e-09] [ 1.05044949e-09 -2.36592602e-09 -4.19066838e-09] [ 4.19066838e-09 1.05044949e-09 2.36592602e-09] [ 4.19066838e-09 -1.05044949e-09 -2.36592602e-09] [-4.19066838e-09 -1.05044949e-09 2.36592602e-09] [-4.19066838e-09 1.05044949e-09 -2.36592602e-09] [ 2.36592602e-09 4.19066838e-09 1.05044949e-09] [-2.36592602e-09 4.19066838e-09 -1.05044949e-09] [ 2.36592602e-09 -4.19066838e-09 -1.05044949e-09] [-2.36592602e-09 -4.19066838e-09 1.05044949e-09] [ 1.05044949e-09 2.36592602e-09 4.19066838e-09] [-1.05044949e-09 -2.36592602e-09 4.19066838e-09] [-1.05044949e-09 2.36592602e-09 -4.19066838e-09] [ 1.05044949e-09 -2.36592602e-09 -4.19066838e-09] [ 4.19066838e-09 1.05044949e-09 2.36592602e-09] [ 4.19066838e-09 -1.05044949e-09 -2.36592602e-09] [-4.19066838e-09 -1.05044949e-09 2.36592602e-09] [-4.19066838e-09 1.05044949e-09 -2.36592602e-09] [ 2.36592602e-09 4.19066838e-09 1.05044949e-09] [-2.36592602e-09 4.19066838e-09 -1.05044949e-09] [ 2.36592602e-09 -4.19066838e-09 -1.05044949e-09] [-2.36592602e-09 -4.19066838e-09 1.05044949e-09] [ 1.05044949e-09 2.36592602e-09 4.19066838e-09] [-1.05044949e-09 -2.36592602e-09 4.19066838e-09] [-1.05044949e-09 2.36592602e-09 -4.19066838e-09] [ 1.05044949e-09 -2.36592602e-09 -4.19066838e-09] [ 4.19066838e-09 1.05044949e-09 2.36592602e-09] [ 4.19066838e-09 -1.05044949e-09 -2.36592602e-09] [-4.19066838e-09 -1.05044949e-09 2.36592602e-09] [-4.19066838e-09 1.05044949e-09 -2.36592602e-09] [ 2.36592602e-09 4.19066838e-09 1.05044949e-09] [-2.36592602e-09 4.19066838e-09 -1.05044949e-09] [ 2.36592602e-09 -4.19066838e-09 -1.05044949e-09] [-2.36592602e-09 -4.19066838e-09 1.05044949e-09]] stress = [ 6.26307155e-11 6.26307155e-11 6.26307155e-11 0.00000000e+00 0.00000000e+00 -2.05574739e-62] energy per atom = -5.137004836969996 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0