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 17:39:24 -785.722914 23.4478 BFGS: 1 17:39:24 -1024.905200 17.0792 BFGS: 2 17:39:25 -1121.913055 8.3212 BFGS: 3 17:39:27 -1135.345693 6.6596 BFGS: 4 17:39:28 -1154.905558 5.3873 BFGS: 5 17:39:28 -1187.195604 3.5705 BFGS: 6 17:39:29 -1205.144019 2.5795 BFGS: 7 17:39:30 -1216.512800 2.8030 BFGS: 8 17:39:30 -1222.725719 2.6792 BFGS: 9 17:39:31 -1226.192140 1.2836 BFGS: 10 17:39:33 -1227.406882 1.2424 BFGS: 11 17:39:33 -1229.642550 1.1769 BFGS: 12 17:39:34 -1231.116464 1.0727 BFGS: 13 17:39:35 -1232.330797 0.6123 BFGS: 14 17:39:36 -1232.725248 0.1889 BFGS: 15 17:39:37 -1232.799935 0.0895 BFGS: 16 17:39:38 -1232.817396 0.0965 BFGS: 17 17:39:39 -1232.824972 0.0896 BFGS: 18 17:39:39 -1232.832903 0.0650 BFGS: 19 17:39:40 -1232.840971 0.0495 BFGS: 20 17:39:41 -1232.848167 0.0443 BFGS: 21 17:39:42 -1232.854412 0.0516 BFGS: 22 17:39:43 -1232.861079 0.0461 BFGS: 23 17:39:43 -1232.868043 0.0474 BFGS: 24 17:39:44 -1232.873198 0.0345 BFGS: 25 17:39:46 -1232.876017 0.0203 BFGS: 26 17:39:46 -1232.877869 0.0212 BFGS: 27 17:39:47 -1232.879536 0.0171 BFGS: 28 17:39:48 -1232.880633 0.0127 BFGS: 29 17:39:48 -1232.880967 0.0043 BFGS: 30 17:39:49 -1232.881012 0.0027 BFGS: 31 17:39:49 -1232.881027 0.0022 BFGS: 32 17:39:50 -1232.881057 0.0025 BFGS: 33 17:39:51 -1232.881101 0.0031 BFGS: 34 17:39:51 -1232.881143 0.0023 BFGS: 35 17:39:52 -1232.881159 0.0008 BFGS: 36 17:39:52 -1232.881161 0.0001 BFGS: 37 17:39:53 -1232.881161 0.0000 BFGS: 38 17:39:54 -1232.881161 0.0000 BFGS: 39 17:39:55 -1232.881161 0.0000 BFGS: 40 17:39:55 -1232.881161 0.0000 BFGS: 41 17:39:56 -1232.881161 0.0000 BFGS: 42 17:39:57 -1232.881161 0.0000 Minimization converged after 42 steps. Maximum force component: 4.190675737886701e-09 eV/Angstrom Maximum stress component: 6.26311337942659e-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 = [[8.22672241e-36 5.31807672e-02 7.39679841e-01] [0.00000000e+00 9.46819233e-01 7.39679841e-01] [0.00000000e+00 5.31807672e-02 2.60320159e-01] [0.00000000e+00 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 6.16425475e-36] [9.46819233e-01 7.39679841e-01 4.46852217e-35] [5.31807672e-02 2.60320159e-01 0.00000000e+00] [9.46819233e-01 2.60320159e-01 0.00000000e+00] [8.37622176e-35 5.53180767e-01 2.39679841e-01] [3.49955293e-35 4.46819233e-01 2.39679841e-01] [0.00000000e+00 5.53180767e-01 7.60320159e-01] [0.00000000e+00 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 2.12397901e-36] [4.46819233e-01 2.39679841e-01 4.33717642e-35] [5.53180767e-01 7.60320159e-01 0.00000000e+00] [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([[14.934949422280829, -2.5783936725588703e-37, 0.0], [4.1865892421426064e-36, 14.934949422280829, 0.0], [0.0, 0.0, 14.934949422280829]]) forces = [[-3.06812441e-32 -2.18781230e-09 3.09101657e-10] [ 1.22724976e-31 2.18781230e-09 3.09101657e-10] [-6.13291092e-46 -2.18781230e-09 -3.09101657e-10] [-6.13624881e-32 2.18781230e-09 -3.09101657e-10] [ 3.09101657e-10 -5.33638068e-48 -2.18781230e-09] [ 3.09101657e-10 -5.33638068e-48 2.18781230e-09] [-3.09101657e-10 5.33638068e-48 -2.18781230e-09] [-3.09101657e-10 5.33638068e-48 2.18781230e-09] [-2.18781230e-09 3.09101657e-10 7.67031102e-33] [ 2.18781230e-09 3.09101657e-10 1.15054665e-32] [-2.18781230e-09 -3.09101657e-10 3.06812441e-32] [ 2.18781230e-09 -3.09101657e-10 0.00000000e+00] [-6.13291092e-46 -2.18781230e-09 3.09101657e-10] [ 3.06812441e-32 2.18781230e-09 3.09101657e-10] [ 3.06812441e-32 -2.18781230e-09 -3.09101657e-10] [-1.22724976e-31 2.18781230e-09 -3.09101657e-10] [ 3.09101657e-10 -5.33638068e-48 -2.18781230e-09] [ 3.09101657e-10 -5.33638068e-48 2.18781230e-09] [-3.09101657e-10 5.33638068e-48 -2.18781230e-09] [-3.09101657e-10 5.33638068e-48 2.18781230e-09] [-2.18781230e-09 3.09101657e-10 0.00000000e+00] [ 2.18781230e-09 3.09101657e-10 0.00000000e+00] [-2.18781230e-09 -3.09101657e-10 0.00000000e+00] [ 2.18781230e-09 -3.09101657e-10 0.00000000e+00] [-6.13291092e-46 -2.18781230e-09 3.09101657e-10] [ 3.25988218e-32 2.18781230e-09 3.09101657e-10] [ 2.87636663e-32 -2.18781230e-09 -3.09101657e-10] [-1.26560132e-31 2.18781230e-09 -3.09101657e-10] [ 3.09101657e-10 -1.91757775e-33 -2.18781230e-09] [ 3.09101657e-10 -5.33638068e-48 2.18781230e-09] [-3.09101657e-10 3.06812441e-32 -2.18781230e-09] [-3.09101657e-10 5.33638068e-48 2.18781230e-09] [-2.18781230e-09 3.09101657e-10 0.00000000e+00] [ 2.18781230e-09 3.09101657e-10 0.00000000e+00] [-2.18781230e-09 -3.09101657e-10 0.00000000e+00] [ 2.18781230e-09 -3.09101657e-10 0.00000000e+00] [-3.06812441e-32 -2.18781230e-09 3.09101657e-10] [ 6.13291092e-46 2.18781230e-09 3.09101657e-10] [ 2.10933553e-32 -2.18781230e-09 -3.09101657e-10] [-5.75273326e-32 2.18781230e-09 -3.09101657e-10] [ 3.09101657e-10 -5.33638068e-48 -2.18781230e-09] [ 3.09101657e-10 -5.33638068e-48 2.18781230e-09] [-3.09101657e-10 5.33638068e-48 -2.18781230e-09] [-3.09101657e-10 5.33638068e-48 2.18781230e-09] [-2.18781230e-09 3.09101657e-10 0.00000000e+00] [ 2.18781230e-09 3.09101657e-10 -7.67031102e-33] [-2.18781230e-09 -3.09101657e-10 3.06812441e-32] [ 2.18781230e-09 -3.09101657e-10 0.00000000e+00] [ 1.94263170e-09 1.46387871e-09 -2.22437468e-09] [-1.94263170e-09 -1.46387871e-09 -2.22437468e-09] [-1.94263170e-09 1.46387871e-09 2.22437468e-09] [ 1.94263170e-09 -1.46387871e-09 2.22437468e-09] [-2.22437468e-09 1.94263170e-09 1.46387871e-09] [-2.22437468e-09 -1.94263170e-09 -1.46387871e-09] [ 2.22437468e-09 -1.94263170e-09 1.46387871e-09] [ 2.22437468e-09 1.94263170e-09 -1.46387871e-09] [ 1.46387871e-09 -2.22437468e-09 1.94263170e-09] [-1.46387871e-09 -2.22437468e-09 -1.94263170e-09] [ 1.46387871e-09 2.22437468e-09 -1.94263170e-09] [-1.46387871e-09 2.22437468e-09 1.94263170e-09] [ 1.94263170e-09 1.46387871e-09 -2.22437468e-09] [-1.94263170e-09 -1.46387871e-09 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1.46387871e-09 2.22437468e-09 -1.94263170e-09] [-1.46387871e-09 2.22437468e-09 1.94263170e-09] [ 1.94263170e-09 1.46387871e-09 -2.22437468e-09] [-1.94263170e-09 -1.46387871e-09 -2.22437468e-09] [-1.94263170e-09 1.46387871e-09 2.22437468e-09] [ 1.94263170e-09 -1.46387871e-09 2.22437468e-09] [-2.22437468e-09 1.94263170e-09 1.46387871e-09] [-2.22437468e-09 -1.94263170e-09 -1.46387871e-09] [ 2.22437468e-09 -1.94263170e-09 1.46387871e-09] [ 2.22437468e-09 1.94263170e-09 -1.46387871e-09] [ 1.46387871e-09 -2.22437468e-09 1.94263170e-09] [-1.46387871e-09 -2.22437468e-09 -1.94263170e-09] [ 1.46387871e-09 2.22437468e-09 -1.94263170e-09] [-1.46387871e-09 2.22437468e-09 1.94263170e-09] [-1.94263170e-09 -1.46387871e-09 2.22437468e-09] [ 1.94263170e-09 1.46387871e-09 2.22437468e-09] [ 1.94263170e-09 -1.46387871e-09 -2.22437468e-09] [-1.94263170e-09 1.46387871e-09 -2.22437468e-09] [ 2.22437468e-09 -1.94263170e-09 -1.46387871e-09] [ 2.22437468e-09 1.94263170e-09 1.46387871e-09] [-2.22437468e-09 1.94263170e-09 -1.46387871e-09] [-2.22437468e-09 -1.94263170e-09 1.46387871e-09] [-1.46387871e-09 2.22437468e-09 -1.94263170e-09] [ 1.46387871e-09 2.22437468e-09 1.94263170e-09] [-1.46387871e-09 -2.22437468e-09 1.94263170e-09] [ 1.46387871e-09 -2.22437468e-09 -1.94263170e-09] [-1.94263170e-09 -1.46387871e-09 2.22437468e-09] [ 1.94263170e-09 1.46387871e-09 2.22437468e-09] [ 1.94263170e-09 -1.46387871e-09 -2.22437468e-09] [-1.94263170e-09 1.46387871e-09 -2.22437468e-09] [ 2.22437468e-09 -1.94263170e-09 -1.46387871e-09] [ 2.22437468e-09 1.94263170e-09 1.46387871e-09] [-2.22437468e-09 1.94263170e-09 -1.46387871e-09] [-2.22437468e-09 -1.94263170e-09 1.46387871e-09] [-1.46387871e-09 2.22437468e-09 -1.94263170e-09] [ 1.46387871e-09 2.22437468e-09 1.94263170e-09] [-1.46387871e-09 -2.22437468e-09 1.94263170e-09] [ 1.46387871e-09 -2.22437468e-09 -1.94263170e-09] [-1.94263170e-09 -1.46387871e-09 2.22437468e-09] [ 1.94263170e-09 1.46387871e-09 2.22437468e-09] [ 1.94263170e-09 -1.46387871e-09 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1.46387871e-09 -2.22437468e-09 -1.94263170e-09] [-1.05046068e-09 -2.36593361e-09 -4.19067574e-09] [ 1.05046068e-09 2.36593361e-09 -4.19067574e-09] [ 1.05046068e-09 -2.36593361e-09 4.19067574e-09] [-1.05046068e-09 2.36593361e-09 4.19067574e-09] [-4.19067574e-09 -1.05046068e-09 -2.36593361e-09] [-4.19067574e-09 1.05046068e-09 2.36593361e-09] [ 4.19067574e-09 1.05046068e-09 -2.36593361e-09] [ 4.19067574e-09 -1.05046068e-09 2.36593361e-09] [-2.36593361e-09 -4.19067574e-09 -1.05046068e-09] [ 2.36593361e-09 -4.19067574e-09 1.05046068e-09] [-2.36593361e-09 4.19067574e-09 1.05046068e-09] [ 2.36593361e-09 4.19067574e-09 -1.05046068e-09] [-1.05046068e-09 -2.36593361e-09 -4.19067574e-09] [ 1.05046068e-09 2.36593361e-09 -4.19067574e-09] [ 1.05046068e-09 -2.36593361e-09 4.19067574e-09] [-1.05046068e-09 2.36593361e-09 4.19067574e-09] [-4.19067574e-09 -1.05046068e-09 -2.36593361e-09] [-4.19067574e-09 1.05046068e-09 2.36593361e-09] [ 4.19067574e-09 1.05046068e-09 -2.36593361e-09] [ 4.19067574e-09 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4.19067574e-09] [-4.19067574e-09 -1.05046068e-09 -2.36593361e-09] [-4.19067574e-09 1.05046068e-09 2.36593361e-09] [ 4.19067574e-09 1.05046068e-09 -2.36593361e-09] [ 4.19067574e-09 -1.05046068e-09 2.36593361e-09] [-2.36593361e-09 -4.19067574e-09 -1.05046068e-09] [ 2.36593361e-09 -4.19067574e-09 1.05046068e-09] [-2.36593361e-09 4.19067574e-09 1.05046068e-09] [ 2.36593361e-09 4.19067574e-09 -1.05046068e-09] [ 1.05046068e-09 2.36593361e-09 4.19067574e-09] [-1.05046068e-09 -2.36593361e-09 4.19067574e-09] [-1.05046068e-09 2.36593361e-09 -4.19067574e-09] [ 1.05046068e-09 -2.36593361e-09 -4.19067574e-09] [ 4.19067574e-09 1.05046068e-09 2.36593361e-09] [ 4.19067574e-09 -1.05046068e-09 -2.36593361e-09] [-4.19067574e-09 -1.05046068e-09 2.36593361e-09] [-4.19067574e-09 1.05046068e-09 -2.36593361e-09] [ 2.36593361e-09 4.19067574e-09 1.05046068e-09] [-2.36593361e-09 4.19067574e-09 -1.05046068e-09] [ 2.36593361e-09 -4.19067574e-09 -1.05046068e-09] [-2.36593361e-09 -4.19067574e-09 1.05046068e-09] [ 1.05046068e-09 2.36593361e-09 4.19067574e-09] [-1.05046068e-09 -2.36593361e-09 4.19067574e-09] [-1.05046068e-09 2.36593361e-09 -4.19067574e-09] [ 1.05046068e-09 -2.36593361e-09 -4.19067574e-09] [ 4.19067574e-09 1.05046068e-09 2.36593361e-09] [ 4.19067574e-09 -1.05046068e-09 -2.36593361e-09] [-4.19067574e-09 -1.05046068e-09 2.36593361e-09] [-4.19067574e-09 1.05046068e-09 -2.36593361e-09] [ 2.36593361e-09 4.19067574e-09 1.05046068e-09] [-2.36593361e-09 4.19067574e-09 -1.05046068e-09] [ 2.36593361e-09 -4.19067574e-09 -1.05046068e-09] [-2.36593361e-09 -4.19067574e-09 1.05046068e-09] [ 1.05046068e-09 2.36593361e-09 4.19067574e-09] [-1.05046068e-09 -2.36593361e-09 4.19067574e-09] [-1.05046068e-09 2.36593361e-09 -4.19067574e-09] [ 1.05046068e-09 -2.36593361e-09 -4.19067574e-09] [ 4.19067574e-09 1.05046068e-09 2.36593361e-09] [ 4.19067574e-09 -1.05046068e-09 -2.36593361e-09] [-4.19067574e-09 -1.05046068e-09 2.36593361e-09] [-4.19067574e-09 1.05046068e-09 -2.36593361e-09] [ 2.36593361e-09 4.19067574e-09 1.05046068e-09] [-2.36593361e-09 4.19067574e-09 -1.05046068e-09] [ 2.36593361e-09 -4.19067574e-09 -1.05046068e-09] [-2.36593361e-09 -4.19067574e-09 1.05046068e-09] [ 1.05046068e-09 2.36593361e-09 4.19067574e-09] [-1.05046068e-09 -2.36593361e-09 4.19067574e-09] [-1.05046068e-09 2.36593361e-09 -4.19067574e-09] [ 1.05046068e-09 -2.36593361e-09 -4.19067574e-09] [ 4.19067574e-09 1.05046068e-09 2.36593361e-09] [ 4.19067574e-09 -1.05046068e-09 -2.36593361e-09] [-4.19067574e-09 -1.05046068e-09 2.36593361e-09] [-4.19067574e-09 1.05046068e-09 -2.36593361e-09] [ 2.36593361e-09 4.19067574e-09 1.05046068e-09] [-2.36593361e-09 4.19067574e-09 -1.05046068e-09] [ 2.36593361e-09 -4.19067574e-09 -1.05046068e-09] [-2.36593361e-09 -4.19067574e-09 1.05046068e-09]] stress = [ 6.26311338e-11 6.26311338e-11 6.26311338e-11 0.00000000e+00 0.00000000e+00 -5.89442805e-34] energy per atom = -5.1370048369699886 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0