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_KinaciHaskinsSevik_2012_BNC__MO_105008013807_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 15:07:51 -1707.580727 1.062140 BFGS: 1 15:07:52 -1710.142724 0.897068 BFGS: 2 15:07:52 -1715.676030 0.424663 BFGS: 3 15:07:53 -1717.009028 0.077315 BFGS: 4 15:07:55 -1717.020800 0.012351 BFGS: 5 15:07:56 -1717.020936 0.005080 BFGS: 6 15:07:58 -1717.020952 0.002220 BFGS: 7 15:08:00 -1717.020963 0.002614 BFGS: 8 15:08:01 -1717.020974 0.002534 BFGS: 9 15:08:03 -1717.020980 0.001258 BFGS: 10 15:08:05 -1717.020982 0.000391 BFGS: 11 15:08:07 -1717.020982 0.000117 BFGS: 12 15:08:08 -1717.020982 0.000044 BFGS: 13 15:08:10 -1717.020982 0.000013 BFGS: 14 15:08:12 -1717.020982 0.000010 BFGS: 15 15:08:13 -1717.020982 0.000013 BFGS: 16 15:08:15 -1717.020982 0.000006 BFGS: 17 15:08:17 -1717.020982 0.000001 BFGS: 18 15:08:18 -1717.020982 0.000000 BFGS: 19 15:08:20 -1717.020982 0.000000 BFGS: 20 15:08:22 -1717.020982 0.000000 BFGS: 21 15:08:23 -1717.020982 0.000000 Minimization converged after 21 steps. Maximum force component: 2.6152512326153486e-09 eV/Angstrom Maximum stress component: 2.2737009021878513e-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 4.82512347e-02 7.60549618e-01] [0.00000000e+00 9.51748765e-01 7.60549618e-01] [2.44410427e-36 4.82512347e-02 2.39450382e-01] [0.00000000e+00 9.51748765e-01 2.39450382e-01] [7.60549618e-01 1.00000000e+00 4.82512347e-02] [7.60549618e-01 1.00000000e+00 9.51748765e-01] [2.39450382e-01 1.00000000e+00 4.82512347e-02] [2.39450382e-01 1.00000000e+00 9.51748765e-01] [4.82512347e-02 7.60549618e-01 0.00000000e+00] [9.51748765e-01 7.60549618e-01 0.00000000e+00] [4.82512347e-02 2.39450382e-01 0.00000000e+00] [9.51748765e-01 2.39450382e-01 1.41196068e-37] [3.45899054e-37 5.48251235e-01 2.60549618e-01] [0.00000000e+00 4.51748765e-01 2.60549618e-01] [1.29886075e-36 5.48251235e-01 7.39450382e-01] [0.00000000e+00 4.51748765e-01 7.39450382e-01] [7.60549618e-01 5.00000000e-01 5.48251235e-01] [7.60549618e-01 5.00000000e-01 4.51748765e-01] [2.39450382e-01 5.00000000e-01 5.48251235e-01] [2.39450382e-01 5.00000000e-01 4.51748765e-01] [4.82512347e-02 2.60549618e-01 5.00000000e-01] [9.51748765e-01 2.60549618e-01 5.00000000e-01] [4.82512347e-02 7.39450382e-01 5.00000000e-01] [9.51748765e-01 7.39450382e-01 5.00000000e-01] [5.00000000e-01 4.82512347e-02 2.60549618e-01] [5.00000000e-01 9.51748765e-01 2.60549618e-01] [5.00000000e-01 4.82512347e-02 7.39450382e-01] [5.00000000e-01 9.51748765e-01 7.39450382e-01] [2.60549618e-01 1.00000000e+00 5.48251235e-01] [2.60549618e-01 1.00000000e+00 4.51748765e-01] [7.39450382e-01 1.00000000e+00 5.48251235e-01] [7.39450382e-01 1.00000000e+00 4.51748765e-01] [5.48251235e-01 7.60549618e-01 5.00000000e-01] [4.51748765e-01 7.60549618e-01 5.00000000e-01] [5.48251235e-01 2.39450382e-01 5.00000000e-01] [4.51748765e-01 2.39450382e-01 5.00000000e-01] [5.00000000e-01 5.48251235e-01 7.60549618e-01] [5.00000000e-01 4.51748765e-01 7.60549618e-01] [5.00000000e-01 5.48251235e-01 2.39450382e-01] [5.00000000e-01 4.51748765e-01 2.39450382e-01] [2.60549618e-01 5.00000000e-01 4.82512347e-02] [2.60549618e-01 5.00000000e-01 9.51748765e-01] [7.39450382e-01 5.00000000e-01 4.82512347e-02] [7.39450382e-01 5.00000000e-01 9.51748765e-01] [5.48251235e-01 2.60549618e-01 0.00000000e+00] [4.51748765e-01 2.60549618e-01 0.00000000e+00] [5.48251235e-01 7.39450382e-01 0.00000000e+00] [4.51748765e-01 7.39450382e-01 5.17351172e-37] [5.98119855e-01 7.91370120e-01 5.80689122e-01] [4.01880145e-01 2.08629880e-01 5.80689122e-01] [4.01880145e-01 7.91370120e-01 4.19310878e-01] [5.98119855e-01 2.08629880e-01 4.19310878e-01] [5.80689122e-01 5.98119855e-01 7.91370120e-01] [5.80689122e-01 4.01880145e-01 2.08629880e-01] [4.19310878e-01 4.01880145e-01 7.91370120e-01] [4.19310878e-01 5.98119855e-01 2.08629880e-01] [7.91370120e-01 5.80689122e-01 5.98119855e-01] [2.08629880e-01 5.80689122e-01 4.01880145e-01] [7.91370120e-01 4.19310878e-01 4.01880145e-01] [2.08629880e-01 4.19310878e-01 5.98119855e-01] [5.98119855e-01 2.91370120e-01 8.06891223e-02] [4.01880145e-01 7.08629880e-01 8.06891223e-02] [4.01880145e-01 2.91370120e-01 9.19310878e-01] [5.98119855e-01 7.08629880e-01 9.19310878e-01] [5.80689122e-01 9.81198548e-02 2.91370120e-01] [5.80689122e-01 9.01880145e-01 7.08629880e-01] [4.19310878e-01 9.01880145e-01 2.91370120e-01] [4.19310878e-01 9.81198548e-02 7.08629880e-01] [7.91370120e-01 8.06891223e-02 9.81198548e-02] [2.08629880e-01 8.06891223e-02 9.01880145e-01] [7.91370120e-01 9.19310878e-01 9.01880145e-01] [2.08629880e-01 9.19310878e-01 9.81198548e-02] [9.81198548e-02 7.91370120e-01 8.06891223e-02] [9.01880145e-01 2.08629880e-01 8.06891223e-02] [9.01880145e-01 7.91370120e-01 9.19310878e-01] [9.81198548e-02 2.08629880e-01 9.19310878e-01] [8.06891223e-02 5.98119855e-01 2.91370120e-01] [8.06891223e-02 4.01880145e-01 7.08629880e-01] [9.19310878e-01 4.01880145e-01 2.91370120e-01] [9.19310878e-01 5.98119855e-01 7.08629880e-01] [2.91370120e-01 5.80689122e-01 9.81198548e-02] [7.08629880e-01 5.80689122e-01 9.01880145e-01] [2.91370120e-01 4.19310878e-01 9.01880145e-01] [7.08629880e-01 4.19310878e-01 9.81198548e-02] [9.81198548e-02 2.91370120e-01 5.80689122e-01] [9.01880145e-01 7.08629880e-01 5.80689122e-01] [9.01880145e-01 2.91370120e-01 4.19310878e-01] [9.81198548e-02 7.08629880e-01 4.19310878e-01] [8.06891223e-02 9.81198548e-02 7.91370120e-01] [8.06891223e-02 9.01880145e-01 2.08629880e-01] [9.19310878e-01 9.01880145e-01 7.91370120e-01] [9.19310878e-01 9.81198548e-02 2.08629880e-01] [2.91370120e-01 8.06891223e-02 5.98119855e-01] [7.08629880e-01 8.06891223e-02 4.01880145e-01] [2.91370120e-01 9.19310878e-01 4.01880145e-01] [7.08629880e-01 9.19310878e-01 5.98119855e-01] [4.01880145e-01 2.08629880e-01 4.19310878e-01] [5.98119855e-01 7.91370120e-01 4.19310878e-01] [5.98119855e-01 2.08629880e-01 5.80689122e-01] [4.01880145e-01 7.91370120e-01 5.80689122e-01] [4.19310878e-01 4.01880145e-01 2.08629880e-01] [4.19310878e-01 5.98119855e-01 7.91370120e-01] [5.80689122e-01 5.98119855e-01 2.08629880e-01] [5.80689122e-01 4.01880145e-01 7.91370120e-01] [2.08629880e-01 4.19310878e-01 4.01880145e-01] [7.91370120e-01 4.19310878e-01 5.98119855e-01] [2.08629880e-01 5.80689122e-01 5.98119855e-01] [7.91370120e-01 5.80689122e-01 4.01880145e-01] [4.01880145e-01 7.08629880e-01 9.19310878e-01] [5.98119855e-01 2.91370120e-01 9.19310878e-01] [5.98119855e-01 7.08629880e-01 8.06891223e-02] [4.01880145e-01 2.91370120e-01 8.06891223e-02] [4.19310878e-01 9.01880145e-01 7.08629880e-01] [4.19310878e-01 9.81198548e-02 2.91370120e-01] [5.80689122e-01 9.81198548e-02 7.08629880e-01] [5.80689122e-01 9.01880145e-01 2.91370120e-01] [2.08629880e-01 9.19310878e-01 9.01880145e-01] [7.91370120e-01 9.19310878e-01 9.81198548e-02] [2.08629880e-01 8.06891223e-02 9.81198548e-02] [7.91370120e-01 8.06891223e-02 9.01880145e-01] [9.01880145e-01 2.08629880e-01 9.19310878e-01] [9.81198548e-02 7.91370120e-01 9.19310878e-01] [9.81198548e-02 2.08629880e-01 8.06891223e-02] [9.01880145e-01 7.91370120e-01 8.06891223e-02] [9.19310878e-01 4.01880145e-01 7.08629880e-01] [9.19310878e-01 5.98119855e-01 2.91370120e-01] [8.06891223e-02 5.98119855e-01 7.08629880e-01] [8.06891223e-02 4.01880145e-01 2.91370120e-01] [7.08629880e-01 4.19310878e-01 9.01880145e-01] [2.91370120e-01 4.19310878e-01 9.81198548e-02] [7.08629880e-01 5.80689122e-01 9.81198548e-02] [2.91370120e-01 5.80689122e-01 9.01880145e-01] [9.01880145e-01 7.08629880e-01 4.19310878e-01] [9.81198548e-02 2.91370120e-01 4.19310878e-01] [9.81198548e-02 7.08629880e-01 5.80689122e-01] [9.01880145e-01 2.91370120e-01 5.80689122e-01] [9.19310878e-01 9.01880145e-01 2.08629880e-01] [9.19310878e-01 9.81198548e-02 7.91370120e-01] [8.06891223e-02 9.81198548e-02 2.08629880e-01] [8.06891223e-02 9.01880145e-01 7.91370120e-01] [7.08629880e-01 9.19310878e-01 4.01880145e-01] [2.91370120e-01 9.19310878e-01 5.98119855e-01] [7.08629880e-01 8.06891223e-02 5.98119855e-01] [2.91370120e-01 8.06891223e-02 4.01880145e-01] [6.78808977e-01 3.41238740e-01 4.98686201e-02] [3.21191023e-01 6.58761260e-01 4.98686201e-02] [3.21191023e-01 3.41238740e-01 9.50131380e-01] [6.78808977e-01 6.58761260e-01 9.50131380e-01] [4.98686201e-02 6.78808977e-01 3.41238740e-01] [4.98686201e-02 3.21191023e-01 6.58761260e-01] [9.50131380e-01 3.21191023e-01 3.41238740e-01] [9.50131380e-01 6.78808977e-01 6.58761260e-01] [3.41238740e-01 4.98686201e-02 6.78808977e-01] [6.58761260e-01 4.98686201e-02 3.21191023e-01] [3.41238740e-01 9.50131380e-01 3.21191023e-01] [6.58761260e-01 9.50131380e-01 6.78808977e-01] [6.78808977e-01 8.41238740e-01 5.49868620e-01] [3.21191023e-01 1.58761260e-01 5.49868620e-01] [3.21191023e-01 8.41238740e-01 4.50131380e-01] [6.78808977e-01 1.58761260e-01 4.50131380e-01] [4.98686201e-02 1.78808977e-01 8.41238740e-01] [4.98686201e-02 8.21191023e-01 1.58761260e-01] [9.50131380e-01 8.21191023e-01 8.41238740e-01] [9.50131380e-01 1.78808977e-01 1.58761260e-01] [3.41238740e-01 5.49868620e-01 1.78808977e-01] [6.58761260e-01 5.49868620e-01 8.21191023e-01] [3.41238740e-01 4.50131380e-01 8.21191023e-01] [6.58761260e-01 4.50131380e-01 1.78808977e-01] [1.78808977e-01 3.41238740e-01 5.49868620e-01] [8.21191023e-01 6.58761260e-01 5.49868620e-01] [8.21191023e-01 3.41238740e-01 4.50131380e-01] [1.78808977e-01 6.58761260e-01 4.50131380e-01] [5.49868620e-01 6.78808977e-01 8.41238740e-01] [5.49868620e-01 3.21191023e-01 1.58761260e-01] [4.50131380e-01 3.21191023e-01 8.41238740e-01] [4.50131380e-01 6.78808977e-01 1.58761260e-01] [8.41238740e-01 4.98686201e-02 1.78808977e-01] [1.58761260e-01 4.98686201e-02 8.21191023e-01] [8.41238740e-01 9.50131380e-01 8.21191023e-01] [1.58761260e-01 9.50131380e-01 1.78808977e-01] [1.78808977e-01 8.41238740e-01 4.98686201e-02] [8.21191023e-01 1.58761260e-01 4.98686201e-02] [8.21191023e-01 8.41238740e-01 9.50131380e-01] [1.78808977e-01 1.58761260e-01 9.50131380e-01] [5.49868620e-01 1.78808977e-01 3.41238740e-01] [5.49868620e-01 8.21191023e-01 6.58761260e-01] [4.50131380e-01 8.21191023e-01 3.41238740e-01] [4.50131380e-01 1.78808977e-01 6.58761260e-01] [8.41238740e-01 5.49868620e-01 6.78808977e-01] [1.58761260e-01 5.49868620e-01 3.21191023e-01] [8.41238740e-01 4.50131380e-01 3.21191023e-01] [1.58761260e-01 4.50131380e-01 6.78808977e-01] [3.21191023e-01 6.58761260e-01 9.50131380e-01] [6.78808977e-01 3.41238740e-01 9.50131380e-01] [6.78808977e-01 6.58761260e-01 4.98686201e-02] [3.21191023e-01 3.41238740e-01 4.98686201e-02] [9.50131380e-01 3.21191023e-01 6.58761260e-01] [9.50131380e-01 6.78808977e-01 3.41238740e-01] [4.98686201e-02 6.78808977e-01 6.58761260e-01] [4.98686201e-02 3.21191023e-01 3.41238740e-01] [6.58761260e-01 9.50131380e-01 3.21191023e-01] [3.41238740e-01 9.50131380e-01 6.78808977e-01] [6.58761260e-01 4.98686201e-02 6.78808977e-01] [3.41238740e-01 4.98686201e-02 3.21191023e-01] [3.21191023e-01 1.58761260e-01 4.50131380e-01] [6.78808977e-01 8.41238740e-01 4.50131380e-01] [6.78808977e-01 1.58761260e-01 5.49868620e-01] [3.21191023e-01 8.41238740e-01 5.49868620e-01] [9.50131380e-01 8.21191023e-01 1.58761260e-01] [9.50131380e-01 1.78808977e-01 8.41238740e-01] [4.98686201e-02 1.78808977e-01 1.58761260e-01] [4.98686201e-02 8.21191023e-01 8.41238740e-01] [6.58761260e-01 4.50131380e-01 8.21191023e-01] [3.41238740e-01 4.50131380e-01 1.78808977e-01] [6.58761260e-01 5.49868620e-01 1.78808977e-01] [3.41238740e-01 5.49868620e-01 8.21191023e-01] [8.21191023e-01 6.58761260e-01 4.50131380e-01] [1.78808977e-01 3.41238740e-01 4.50131380e-01] [1.78808977e-01 6.58761260e-01 5.49868620e-01] [8.21191023e-01 3.41238740e-01 5.49868620e-01] [4.50131380e-01 3.21191023e-01 1.58761260e-01] [4.50131380e-01 6.78808977e-01 8.41238740e-01] [5.49868620e-01 6.78808977e-01 1.58761260e-01] [5.49868620e-01 3.21191023e-01 8.41238740e-01] [1.58761260e-01 9.50131380e-01 8.21191023e-01] [8.41238740e-01 9.50131380e-01 1.78808977e-01] [1.58761260e-01 4.98686201e-02 1.78808977e-01] [8.41238740e-01 4.98686201e-02 8.21191023e-01] [8.21191023e-01 1.58761260e-01 9.50131380e-01] [1.78808977e-01 8.41238740e-01 9.50131380e-01] [1.78808977e-01 1.58761260e-01 4.98686201e-02] [8.21191023e-01 8.41238740e-01 4.98686201e-02] [4.50131380e-01 8.21191023e-01 6.58761260e-01] [4.50131380e-01 1.78808977e-01 3.41238740e-01] [5.49868620e-01 1.78808977e-01 6.58761260e-01] [5.49868620e-01 8.21191023e-01 3.41238740e-01] [1.58761260e-01 4.50131380e-01 3.21191023e-01] [8.41238740e-01 4.50131380e-01 6.78808977e-01] [1.58761260e-01 5.49868620e-01 6.78808977e-01] [8.41238740e-01 5.49868620e-01 3.21191023e-01]] cellpar = Cell([[14.90930890229334, -4.9997911963092555e-37, 0.0], [2.7419334613160484e-37, 14.90930890229334, 0.0], [0.0, 0.0, 14.90930890229334]]) forces = [[ 4.80964269e-47 2.61525123e-09 -2.44053657e-10] [-4.80964269e-47 -2.61525123e-09 -2.44053657e-10] [ 4.80964269e-47 2.61525123e-09 2.44053657e-10] [-4.80964269e-47 -2.61525123e-09 2.44053657e-10] [-2.44053657e-10 8.18426485e-48 2.61525123e-09] [-2.44053657e-10 -1.53142850e-32 -2.61525123e-09] [ 2.44053657e-10 -8.18426485e-48 2.61525123e-09] [ 2.44053657e-10 -8.18426485e-48 -2.61525123e-09] [ 2.61525123e-09 -2.44053657e-10 6.12571402e-32] [-2.61525123e-09 -2.44053657e-10 -3.06285701e-32] [ 2.61525123e-09 2.44053657e-10 0.00000000e+00] [-2.61525123e-09 2.44053657e-10 -3.06285701e-32] [ 2.45028561e-31 2.61525123e-09 -2.44053657e-10] [ 2.45028561e-31 -2.61525123e-09 -2.44053657e-10] [ 4.80964269e-47 2.61525123e-09 2.44053657e-10] [-4.80964269e-47 -2.61525123e-09 2.44053657e-10] [-2.44053657e-10 -2.45028561e-31 2.61525123e-09] [-2.44053657e-10 2.45028561e-31 -2.61525123e-09] [ 2.44053657e-10 -8.18426485e-48 2.61525123e-09] [ 2.44053657e-10 -8.18426485e-48 -2.61525123e-09] [ 2.61525123e-09 -2.44053657e-10 -2.45028561e-31] [-2.61525123e-09 -2.44053657e-10 2.45028561e-31] [ 2.61525123e-09 2.44053657e-10 0.00000000e+00] [-2.61525123e-09 2.44053657e-10 0.00000000e+00] [-2.45028561e-31 2.61525123e-09 -2.44053657e-10] [ 2.45028561e-31 -2.61525123e-09 -2.44053657e-10] [ 4.80964269e-47 2.61525123e-09 2.44053657e-10] [-4.80964269e-47 -2.61525123e-09 2.44053657e-10] [-2.44053657e-10 -1.53142850e-31 2.61525123e-09] [-2.44053657e-10 3.21599986e-31 -2.61525123e-09] [ 2.44053657e-10 4.59428551e-32 2.61525123e-09] [ 2.44053657e-10 3.06285701e-32 -2.61525123e-09] [ 2.61525123e-09 -2.44053657e-10 0.00000000e+00] [-2.61525123e-09 -2.44053657e-10 0.00000000e+00] [ 2.61525123e-09 2.44053657e-10 0.00000000e+00] [-2.61525123e-09 2.44053657e-10 0.00000000e+00] [ 6.12571402e-32 2.61525123e-09 -2.44053657e-10] [ 6.12571402e-32 -2.61525123e-09 -2.44053657e-10] [ 6.12571402e-32 2.61525123e-09 2.44053657e-10] [ 6.12571402e-32 -2.61525123e-09 2.44053657e-10] [-2.44053657e-10 8.18426485e-48 2.61525123e-09] [-2.44053657e-10 8.18426485e-48 -2.61525123e-09] [ 2.44053657e-10 -8.18426485e-48 2.61525123e-09] [ 2.44053657e-10 -8.18426485e-48 -2.61525123e-09] [ 2.61525123e-09 -2.44053657e-10 -1.22514280e-31] [-2.61525123e-09 -2.44053657e-10 2.28757133e-31] [ 2.61525123e-09 2.44053657e-10 0.00000000e+00] [-2.61525123e-09 2.44053657e-10 0.00000000e+00] [-2.28410451e-10 -5.44652060e-10 -2.78301820e-10] [ 2.28410451e-10 5.44652060e-10 -2.78301820e-10] [ 2.28410451e-10 -5.44652060e-10 2.78301820e-10] [-2.28410451e-10 5.44652060e-10 2.78301820e-10] [-2.78301820e-10 -2.28410451e-10 -5.44652060e-10] [-2.78301820e-10 2.28410451e-10 5.44652060e-10] [ 2.78301820e-10 2.28410451e-10 -5.44652060e-10] [ 2.78301820e-10 -2.28410451e-10 5.44652060e-10] [-5.44652060e-10 -2.78301820e-10 -2.28410451e-10] [ 5.44652060e-10 -2.78301820e-10 2.28410451e-10] [-5.44652060e-10 2.78301820e-10 2.28410451e-10] [ 5.44652060e-10 2.78301820e-10 -2.28410451e-10] [-2.28410451e-10 -5.44652060e-10 -2.78301820e-10] [ 2.28410451e-10 5.44652060e-10 -2.78301820e-10] [ 2.28410451e-10 -5.44652060e-10 2.78301820e-10] [-2.28410451e-10 5.44652060e-10 2.78301820e-10] [-2.78301820e-10 -2.28410451e-10 -5.44652060e-10] [-2.78301820e-10 2.28410451e-10 5.44652060e-10] [ 2.78301820e-10 2.28410451e-10 -5.44652060e-10] [ 2.78301820e-10 -2.28410451e-10 5.44652060e-10] [-5.44652060e-10 -2.78301820e-10 -2.28410451e-10] [ 5.44652060e-10 -2.78301820e-10 2.28410451e-10] [-5.44652060e-10 2.78301820e-10 2.28410451e-10] [ 5.44652060e-10 2.78301820e-10 -2.28410451e-10] [-2.28410451e-10 -5.44652060e-10 -2.78301820e-10] [ 2.28410451e-10 5.44652060e-10 -2.78301820e-10] [ 2.28410451e-10 -5.44652060e-10 2.78301820e-10] [-2.28410451e-10 5.44652060e-10 2.78301820e-10] [-2.78301820e-10 -2.28410451e-10 -5.44652060e-10] [-2.78301820e-10 2.28410451e-10 5.44652060e-10] [ 2.78301820e-10 2.28410451e-10 -5.44652060e-10] [ 2.78301820e-10 -2.28410451e-10 5.44652060e-10] [-5.44652060e-10 -2.78301820e-10 -2.28410451e-10] [ 5.44652060e-10 -2.78301820e-10 2.28410451e-10] [-5.44652060e-10 2.78301820e-10 2.28410451e-10] [ 5.44652060e-10 2.78301820e-10 -2.28410451e-10] [-2.28410451e-10 -5.44652060e-10 -2.78301820e-10] [ 2.28410451e-10 5.44652060e-10 -2.78301820e-10] [ 2.28410451e-10 -5.44652060e-10 2.78301820e-10] [-2.28410451e-10 5.44652060e-10 2.78301820e-10] [-2.78301820e-10 -2.28410451e-10 -5.44652060e-10] [-2.78301820e-10 2.28410451e-10 5.44652060e-10] [ 2.78301820e-10 2.28410451e-10 -5.44652060e-10] [ 2.78301820e-10 -2.28410451e-10 5.44652060e-10] [-5.44652060e-10 -2.78301820e-10 -2.28410451e-10] [ 5.44652060e-10 -2.78301820e-10 2.28410451e-10] [-5.44652060e-10 2.78301820e-10 2.28410451e-10] [ 5.44652060e-10 2.78301820e-10 -2.28410451e-10] [ 2.28410451e-10 5.44652060e-10 2.78301820e-10] [-2.28410451e-10 -5.44652060e-10 2.78301820e-10] [-2.28410451e-10 5.44652060e-10 -2.78301820e-10] [ 2.28410451e-10 -5.44652060e-10 -2.78301820e-10] [ 2.78301820e-10 2.28410451e-10 5.44652060e-10] [ 2.78301820e-10 -2.28410451e-10 -5.44652060e-10] [-2.78301820e-10 -2.28410451e-10 5.44652060e-10] [-2.78301820e-10 2.28410451e-10 -5.44652060e-10] [ 5.44652060e-10 2.78301820e-10 2.28410451e-10] [-5.44652060e-10 2.78301820e-10 -2.28410451e-10] [ 5.44652060e-10 -2.78301820e-10 -2.28410451e-10] [-5.44652060e-10 -2.78301820e-10 2.28410451e-10] [ 2.28410451e-10 5.44652060e-10 2.78301820e-10] [-2.28410451e-10 -5.44652060e-10 2.78301820e-10] [-2.28410451e-10 5.44652060e-10 -2.78301820e-10] [ 2.28410451e-10 -5.44652060e-10 -2.78301820e-10] [ 2.78301820e-10 2.28410451e-10 5.44652060e-10] [ 2.78301820e-10 -2.28410451e-10 -5.44652060e-10] [-2.78301820e-10 -2.28410451e-10 5.44652060e-10] [-2.78301820e-10 2.28410451e-10 -5.44652060e-10] [ 5.44652060e-10 2.78301820e-10 2.28410451e-10] [-5.44652060e-10 2.78301820e-10 -2.28410451e-10] [ 5.44652060e-10 -2.78301820e-10 -2.28410451e-10] [-5.44652060e-10 -2.78301820e-10 2.28410451e-10] [ 2.28410451e-10 5.44652060e-10 2.78301820e-10] [-2.28410451e-10 -5.44652060e-10 2.78301820e-10] [-2.28410451e-10 5.44652060e-10 -2.78301820e-10] [ 2.28410451e-10 -5.44652060e-10 -2.78301820e-10] [ 2.78301820e-10 2.28410451e-10 5.44652060e-10] [ 2.78301820e-10 -2.28410451e-10 -5.44652060e-10] [-2.78301820e-10 -2.28410451e-10 5.44652060e-10] [-2.78301820e-10 2.28410451e-10 -5.44652060e-10] [ 5.44652060e-10 2.78301820e-10 2.28410451e-10] [-5.44652060e-10 2.78301820e-10 -2.28410451e-10] [ 5.44652060e-10 -2.78301820e-10 -2.28410451e-10] [-5.44652060e-10 -2.78301820e-10 2.28410451e-10] [ 2.28410451e-10 5.44652060e-10 2.78301820e-10] [-2.28410451e-10 -5.44652060e-10 2.78301820e-10] [-2.28410451e-10 5.44652060e-10 -2.78301820e-10] [ 2.28410451e-10 -5.44652060e-10 -2.78301820e-10] [ 2.78301820e-10 2.28410451e-10 5.44652060e-10] [ 2.78301820e-10 -2.28410451e-10 -5.44652060e-10] [-2.78301820e-10 -2.28410451e-10 5.44652060e-10] [-2.78301820e-10 2.28410451e-10 -5.44652060e-10] [ 5.44652060e-10 2.78301820e-10 2.28410451e-10] [-5.44652060e-10 2.78301820e-10 -2.28410451e-10] [ 5.44652060e-10 -2.78301820e-10 -2.28410451e-10] [-5.44652060e-10 -2.78301820e-10 2.28410451e-10] [-2.27897685e-10 -4.84875614e-10 -7.89349502e-10] [ 2.27897685e-10 4.84875614e-10 -7.89349502e-10] [ 2.27897685e-10 -4.84875614e-10 7.89349502e-10] [-2.27897685e-10 4.84875614e-10 7.89349502e-10] [-7.89349502e-10 -2.27897685e-10 -4.84875614e-10] [-7.89349502e-10 2.27897685e-10 4.84875614e-10] [ 7.89349502e-10 2.27897685e-10 -4.84875614e-10] [ 7.89349502e-10 -2.27897685e-10 4.84875614e-10] [-4.84875614e-10 -7.89349502e-10 -2.27897685e-10] [ 4.84875614e-10 -7.89349502e-10 2.27897685e-10] [-4.84875614e-10 7.89349502e-10 2.27897685e-10] [ 4.84875614e-10 7.89349502e-10 -2.27897685e-10] [-2.27897685e-10 -4.84875614e-10 -7.89349502e-10] [ 2.27897685e-10 4.84875614e-10 -7.89349502e-10] [ 2.27897685e-10 -4.84875614e-10 7.89349502e-10] [-2.27897685e-10 4.84875614e-10 7.89349502e-10] [-7.89349502e-10 -2.27897685e-10 -4.84875614e-10] [-7.89349502e-10 2.27897685e-10 4.84875614e-10] [ 7.89349502e-10 2.27897685e-10 -4.84875614e-10] [ 7.89349502e-10 -2.27897685e-10 4.84875614e-10] [-4.84875614e-10 -7.89349502e-10 -2.27897685e-10] [ 4.84875614e-10 -7.89349502e-10 2.27897685e-10] [-4.84875614e-10 7.89349502e-10 2.27897685e-10] [ 4.84875614e-10 7.89349502e-10 -2.27897685e-10] [-2.27897685e-10 -4.84875614e-10 -7.89349502e-10] [ 2.27897685e-10 4.84875614e-10 -7.89349502e-10] [ 2.27897685e-10 -4.84875614e-10 7.89349502e-10] [-2.27897685e-10 4.84875614e-10 7.89349502e-10] [-7.89349502e-10 -2.27897685e-10 -4.84875614e-10] [-7.89349502e-10 2.27897685e-10 4.84875614e-10] [ 7.89349502e-10 2.27897685e-10 -4.84875614e-10] [ 7.89349502e-10 -2.27897685e-10 4.84875614e-10] [-4.84875614e-10 -7.89349502e-10 -2.27897685e-10] [ 4.84875614e-10 -7.89349502e-10 2.27897685e-10] [-4.84875614e-10 7.89349502e-10 2.27897685e-10] [ 4.84875614e-10 7.89349502e-10 -2.27897685e-10] [-2.27897685e-10 -4.84875614e-10 -7.89349502e-10] [ 2.27897685e-10 4.84875614e-10 -7.89349502e-10] [ 2.27897685e-10 -4.84875614e-10 7.89349502e-10] [-2.27897685e-10 4.84875614e-10 7.89349502e-10] [-7.89349502e-10 -2.27897685e-10 -4.84875614e-10] [-7.89349502e-10 2.27897685e-10 4.84875614e-10] [ 7.89349502e-10 2.27897685e-10 -4.84875614e-10] [ 7.89349502e-10 -2.27897685e-10 4.84875614e-10] [-4.84875614e-10 -7.89349502e-10 -2.27897685e-10] [ 4.84875614e-10 -7.89349502e-10 2.27897685e-10] [-4.84875614e-10 7.89349502e-10 2.27897685e-10] [ 4.84875614e-10 7.89349502e-10 -2.27897685e-10] [ 2.27897685e-10 4.84875614e-10 7.89349502e-10] [-2.27897685e-10 -4.84875614e-10 7.89349502e-10] [-2.27897685e-10 4.84875614e-10 -7.89349502e-10] [ 2.27897685e-10 -4.84875614e-10 -7.89349502e-10] [ 7.89349502e-10 2.27897685e-10 4.84875614e-10] [ 7.89349502e-10 -2.27897685e-10 -4.84875614e-10] [-7.89349502e-10 -2.27897685e-10 4.84875614e-10] [-7.89349502e-10 2.27897685e-10 -4.84875614e-10] [ 4.84875614e-10 7.89349502e-10 2.27897685e-10] [-4.84875614e-10 7.89349502e-10 -2.27897685e-10] [ 4.84875614e-10 -7.89349502e-10 -2.27897685e-10] [-4.84875614e-10 -7.89349502e-10 2.27897685e-10] [ 2.27897685e-10 4.84875614e-10 7.89349502e-10] [-2.27897685e-10 -4.84875614e-10 7.89349502e-10] [-2.27897685e-10 4.84875614e-10 -7.89349502e-10] [ 2.27897685e-10 -4.84875614e-10 -7.89349502e-10] [ 7.89349502e-10 2.27897685e-10 4.84875614e-10] [ 7.89349502e-10 -2.27897685e-10 -4.84875614e-10] [-7.89349502e-10 -2.27897685e-10 4.84875614e-10] [-7.89349502e-10 2.27897685e-10 -4.84875614e-10] [ 4.84875614e-10 7.89349502e-10 2.27897685e-10] [-4.84875614e-10 7.89349502e-10 -2.27897685e-10] [ 4.84875614e-10 -7.89349502e-10 -2.27897685e-10] [-4.84875614e-10 -7.89349502e-10 2.27897685e-10] [ 2.27897685e-10 4.84875614e-10 7.89349502e-10] [-2.27897685e-10 -4.84875614e-10 7.89349502e-10] [-2.27897685e-10 4.84875614e-10 -7.89349502e-10] [ 2.27897685e-10 -4.84875614e-10 -7.89349502e-10] [ 7.89349502e-10 2.27897685e-10 4.84875614e-10] [ 7.89349502e-10 -2.27897685e-10 -4.84875614e-10] [-7.89349502e-10 -2.27897685e-10 4.84875614e-10] [-7.89349502e-10 2.27897685e-10 -4.84875614e-10] [ 4.84875614e-10 7.89349502e-10 2.27897685e-10] [-4.84875614e-10 7.89349502e-10 -2.27897685e-10] [ 4.84875614e-10 -7.89349502e-10 -2.27897685e-10] [-4.84875614e-10 -7.89349502e-10 2.27897685e-10] [ 2.27897685e-10 4.84875614e-10 7.89349502e-10] [-2.27897685e-10 -4.84875614e-10 7.89349502e-10] [-2.27897685e-10 4.84875614e-10 -7.89349502e-10] [ 2.27897685e-10 -4.84875614e-10 -7.89349502e-10] [ 7.89349502e-10 2.27897685e-10 4.84875614e-10] [ 7.89349502e-10 -2.27897685e-10 -4.84875614e-10] [-7.89349502e-10 -2.27897685e-10 4.84875614e-10] [-7.89349502e-10 2.27897685e-10 -4.84875614e-10] [ 4.84875614e-10 7.89349502e-10 2.27897685e-10] [-4.84875614e-10 7.89349502e-10 -2.27897685e-10] [ 4.84875614e-10 -7.89349502e-10 -2.27897685e-10] [-4.84875614e-10 -7.89349502e-10 2.27897685e-10]] stress = [-2.27370090e-11 -2.27370090e-11 -2.27370090e-11 0.00000000e+00 0.00000000e+00 -7.39339944e-35] energy per atom = -7.154254091900501 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0