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_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 16:10:09 -1666.440348 1.740172 BFGS: 1 16:10:10 -1668.086913 1.982775 BFGS: 2 16:10:11 -1672.440160 0.784199 BFGS: 3 16:10:12 -1675.565571 0.449542 BFGS: 4 16:10:13 -1676.683914 0.299300 BFGS: 5 16:10:14 -1676.812015 0.096083 BFGS: 6 16:10:15 -1676.819658 0.023661 BFGS: 7 16:10:16 -1676.819915 0.007978 BFGS: 8 16:10:18 -1676.819946 0.002736 BFGS: 9 16:10:18 -1676.819958 0.002713 BFGS: 10 16:10:19 -1676.820005 0.001817 BFGS: 11 16:10:20 -1676.820009 0.000797 BFGS: 12 16:10:21 -1676.820010 0.000280 BFGS: 13 16:10:22 -1676.820011 0.000214 BFGS: 14 16:10:22 -1676.820011 0.000123 BFGS: 15 16:10:23 -1676.820011 0.000052 BFGS: 16 16:10:24 -1676.820011 0.000047 BFGS: 17 16:10:24 -1676.820011 0.000051 BFGS: 18 16:10:25 -1676.820011 0.000028 BFGS: 19 16:10:26 -1676.820011 0.000007 BFGS: 20 16:10:27 -1676.820011 0.000001 BFGS: 21 16:10:27 -1676.820011 0.000000 BFGS: 22 16:10:28 -1676.820011 0.000000 Minimization converged after 22 steps. Maximum force component: 6.6456076739263525e-09 eV/Angstrom Maximum stress component: 9.857190513460782e-12 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 = [[3.48174931e-36 4.86518093e-02 7.61113288e-01] [0.00000000e+00 9.51348191e-01 7.61113288e-01] [0.00000000e+00 4.86518093e-02 2.38886712e-01] [0.00000000e+00 9.51348191e-01 2.38886712e-01] [7.61113288e-01 1.00000000e+00 4.86518093e-02] [7.61113288e-01 1.00000000e+00 9.51348191e-01] [2.38886712e-01 1.00000000e+00 4.86518093e-02] [2.38886712e-01 1.00000000e+00 9.51348191e-01] [4.86518093e-02 7.61113288e-01 0.00000000e+00] [9.51348191e-01 7.61113288e-01 0.00000000e+00] [4.86518093e-02 2.38886712e-01 0.00000000e+00] [9.51348191e-01 2.38886712e-01 9.66032890e-38] [1.41691341e-35 5.48651809e-01 2.61113288e-01] [3.23459173e-36 4.51348191e-01 2.61113288e-01] [0.00000000e+00 5.48651809e-01 7.38886712e-01] [0.00000000e+00 4.51348191e-01 7.38886712e-01] [7.61113288e-01 5.00000000e-01 5.48651809e-01] [7.61113288e-01 5.00000000e-01 4.51348191e-01] [2.38886712e-01 5.00000000e-01 5.48651809e-01] [2.38886712e-01 5.00000000e-01 4.51348191e-01] [4.86518093e-02 2.61113288e-01 5.00000000e-01] [9.51348191e-01 2.61113288e-01 5.00000000e-01] [4.86518093e-02 7.38886712e-01 5.00000000e-01] [9.51348191e-01 7.38886712e-01 5.00000000e-01] [5.00000000e-01 4.86518093e-02 2.61113288e-01] [5.00000000e-01 9.51348191e-01 2.61113288e-01] [5.00000000e-01 4.86518093e-02 7.38886712e-01] [5.00000000e-01 9.51348191e-01 7.38886712e-01] [2.61113288e-01 1.00000000e+00 5.48651809e-01] [2.61113288e-01 1.00000000e+00 4.51348191e-01] [7.38886712e-01 1.00000000e+00 5.48651809e-01] [7.38886712e-01 1.00000000e+00 4.51348191e-01] [5.48651809e-01 7.61113288e-01 5.00000000e-01] [4.51348191e-01 7.61113288e-01 5.00000000e-01] [5.48651809e-01 2.38886712e-01 5.00000000e-01] [4.51348191e-01 2.38886712e-01 5.00000000e-01] [5.00000000e-01 5.48651809e-01 7.61113288e-01] [5.00000000e-01 4.51348191e-01 7.61113288e-01] [5.00000000e-01 5.48651809e-01 2.38886712e-01] [5.00000000e-01 4.51348191e-01 2.38886712e-01] [2.61113288e-01 5.00000000e-01 4.86518093e-02] [2.61113288e-01 5.00000000e-01 9.51348191e-01] [7.38886712e-01 5.00000000e-01 4.86518093e-02] [7.38886712e-01 5.00000000e-01 9.51348191e-01] [5.48651809e-01 2.61113288e-01 0.00000000e+00] [4.51348191e-01 2.61113288e-01 0.00000000e+00] [5.48651809e-01 7.38886712e-01 8.10448254e-39] [4.51348191e-01 7.38886712e-01 1.10263819e-37] [5.98145958e-01 7.91702355e-01 5.80083215e-01] [4.01854042e-01 2.08297645e-01 5.80083215e-01] [4.01854042e-01 7.91702355e-01 4.19916785e-01] [5.98145958e-01 2.08297645e-01 4.19916785e-01] [5.80083215e-01 5.98145958e-01 7.91702355e-01] [5.80083215e-01 4.01854042e-01 2.08297645e-01] [4.19916785e-01 4.01854042e-01 7.91702355e-01] [4.19916785e-01 5.98145958e-01 2.08297645e-01] [7.91702355e-01 5.80083215e-01 5.98145958e-01] [2.08297645e-01 5.80083215e-01 4.01854042e-01] [7.91702355e-01 4.19916785e-01 4.01854042e-01] [2.08297645e-01 4.19916785e-01 5.98145958e-01] [5.98145958e-01 2.91702355e-01 8.00832153e-02] [4.01854042e-01 7.08297645e-01 8.00832153e-02] [4.01854042e-01 2.91702355e-01 9.19916785e-01] [5.98145958e-01 7.08297645e-01 9.19916785e-01] [5.80083215e-01 9.81459583e-02 2.91702355e-01] [5.80083215e-01 9.01854042e-01 7.08297645e-01] [4.19916785e-01 9.01854042e-01 2.91702355e-01] [4.19916785e-01 9.81459583e-02 7.08297645e-01] [7.91702355e-01 8.00832153e-02 9.81459583e-02] [2.08297645e-01 8.00832153e-02 9.01854042e-01] [7.91702355e-01 9.19916785e-01 9.01854042e-01] [2.08297645e-01 9.19916785e-01 9.81459583e-02] [9.81459583e-02 7.91702355e-01 8.00832153e-02] [9.01854042e-01 2.08297645e-01 8.00832153e-02] [9.01854042e-01 7.91702355e-01 9.19916785e-01] [9.81459583e-02 2.08297645e-01 9.19916785e-01] [8.00832153e-02 5.98145958e-01 2.91702355e-01] [8.00832153e-02 4.01854042e-01 7.08297645e-01] [9.19916785e-01 4.01854042e-01 2.91702355e-01] [9.19916785e-01 5.98145958e-01 7.08297645e-01] [2.91702355e-01 5.80083215e-01 9.81459583e-02] [7.08297645e-01 5.80083215e-01 9.01854042e-01] [2.91702355e-01 4.19916785e-01 9.01854042e-01] [7.08297645e-01 4.19916785e-01 9.81459583e-02] [9.81459583e-02 2.91702355e-01 5.80083215e-01] [9.01854042e-01 7.08297645e-01 5.80083215e-01] [9.01854042e-01 2.91702355e-01 4.19916785e-01] [9.81459583e-02 7.08297645e-01 4.19916785e-01] [8.00832153e-02 9.81459583e-02 7.91702355e-01] [8.00832153e-02 9.01854042e-01 2.08297645e-01] [9.19916785e-01 9.01854042e-01 7.91702355e-01] [9.19916785e-01 9.81459583e-02 2.08297645e-01] [2.91702355e-01 8.00832153e-02 5.98145958e-01] [7.08297645e-01 8.00832153e-02 4.01854042e-01] [2.91702355e-01 9.19916785e-01 4.01854042e-01] [7.08297645e-01 9.19916785e-01 5.98145958e-01] [4.01854042e-01 2.08297645e-01 4.19916785e-01] [5.98145958e-01 7.91702355e-01 4.19916785e-01] [5.98145958e-01 2.08297645e-01 5.80083215e-01] [4.01854042e-01 7.91702355e-01 5.80083215e-01] [4.19916785e-01 4.01854042e-01 2.08297645e-01] [4.19916785e-01 5.98145958e-01 7.91702355e-01] [5.80083215e-01 5.98145958e-01 2.08297645e-01] [5.80083215e-01 4.01854042e-01 7.91702355e-01] [2.08297645e-01 4.19916785e-01 4.01854042e-01] [7.91702355e-01 4.19916785e-01 5.98145958e-01] [2.08297645e-01 5.80083215e-01 5.98145958e-01] [7.91702355e-01 5.80083215e-01 4.01854042e-01] [4.01854042e-01 7.08297645e-01 9.19916785e-01] [5.98145958e-01 2.91702355e-01 9.19916785e-01] [5.98145958e-01 7.08297645e-01 8.00832153e-02] [4.01854042e-01 2.91702355e-01 8.00832153e-02] [4.19916785e-01 9.01854042e-01 7.08297645e-01] [4.19916785e-01 9.81459583e-02 2.91702355e-01] [5.80083215e-01 9.81459583e-02 7.08297645e-01] [5.80083215e-01 9.01854042e-01 2.91702355e-01] [2.08297645e-01 9.19916785e-01 9.01854042e-01] [7.91702355e-01 9.19916785e-01 9.81459583e-02] [2.08297645e-01 8.00832153e-02 9.81459583e-02] [7.91702355e-01 8.00832153e-02 9.01854042e-01] [9.01854042e-01 2.08297645e-01 9.19916785e-01] [9.81459583e-02 7.91702355e-01 9.19916785e-01] [9.81459583e-02 2.08297645e-01 8.00832153e-02] [9.01854042e-01 7.91702355e-01 8.00832153e-02] [9.19916785e-01 4.01854042e-01 7.08297645e-01] [9.19916785e-01 5.98145958e-01 2.91702355e-01] [8.00832153e-02 5.98145958e-01 7.08297645e-01] [8.00832153e-02 4.01854042e-01 2.91702355e-01] [7.08297645e-01 4.19916785e-01 9.01854042e-01] [2.91702355e-01 4.19916785e-01 9.81459583e-02] [7.08297645e-01 5.80083215e-01 9.81459583e-02] [2.91702355e-01 5.80083215e-01 9.01854042e-01] [9.01854042e-01 7.08297645e-01 4.19916785e-01] [9.81459583e-02 2.91702355e-01 4.19916785e-01] [9.81459583e-02 7.08297645e-01 5.80083215e-01] [9.01854042e-01 2.91702355e-01 5.80083215e-01] [9.19916785e-01 9.01854042e-01 2.08297645e-01] [9.19916785e-01 9.81459583e-02 7.91702355e-01] [8.00832153e-02 9.81459583e-02 2.08297645e-01] [8.00832153e-02 9.01854042e-01 7.91702355e-01] [7.08297645e-01 9.19916785e-01 4.01854042e-01] [2.91702355e-01 9.19916785e-01 5.98145958e-01] [7.08297645e-01 8.00832153e-02 5.98145958e-01] [2.91702355e-01 8.00832153e-02 4.01854042e-01] [6.78229174e-01 3.41196504e-01 4.94941490e-02] [3.21770826e-01 6.58803496e-01 4.94941490e-02] [3.21770826e-01 3.41196504e-01 9.50505851e-01] [6.78229174e-01 6.58803496e-01 9.50505851e-01] [4.94941490e-02 6.78229174e-01 3.41196504e-01] [4.94941490e-02 3.21770826e-01 6.58803496e-01] [9.50505851e-01 3.21770826e-01 3.41196504e-01] [9.50505851e-01 6.78229174e-01 6.58803496e-01] [3.41196504e-01 4.94941490e-02 6.78229174e-01] [6.58803496e-01 4.94941490e-02 3.21770826e-01] [3.41196504e-01 9.50505851e-01 3.21770826e-01] [6.58803496e-01 9.50505851e-01 6.78229174e-01] [6.78229174e-01 8.41196504e-01 5.49494149e-01] [3.21770826e-01 1.58803496e-01 5.49494149e-01] [3.21770826e-01 8.41196504e-01 4.50505851e-01] [6.78229174e-01 1.58803496e-01 4.50505851e-01] [4.94941490e-02 1.78229174e-01 8.41196504e-01] [4.94941490e-02 8.21770826e-01 1.58803496e-01] [9.50505851e-01 8.21770826e-01 8.41196504e-01] [9.50505851e-01 1.78229174e-01 1.58803496e-01] [3.41196504e-01 5.49494149e-01 1.78229174e-01] [6.58803496e-01 5.49494149e-01 8.21770826e-01] [3.41196504e-01 4.50505851e-01 8.21770826e-01] [6.58803496e-01 4.50505851e-01 1.78229174e-01] [1.78229174e-01 3.41196504e-01 5.49494149e-01] [8.21770826e-01 6.58803496e-01 5.49494149e-01] [8.21770826e-01 3.41196504e-01 4.50505851e-01] [1.78229174e-01 6.58803496e-01 4.50505851e-01] [5.49494149e-01 6.78229174e-01 8.41196504e-01] [5.49494149e-01 3.21770826e-01 1.58803496e-01] [4.50505851e-01 3.21770826e-01 8.41196504e-01] [4.50505851e-01 6.78229174e-01 1.58803496e-01] [8.41196504e-01 4.94941490e-02 1.78229174e-01] [1.58803496e-01 4.94941490e-02 8.21770826e-01] [8.41196504e-01 9.50505851e-01 8.21770826e-01] [1.58803496e-01 9.50505851e-01 1.78229174e-01] [1.78229174e-01 8.41196504e-01 4.94941490e-02] [8.21770826e-01 1.58803496e-01 4.94941490e-02] [8.21770826e-01 8.41196504e-01 9.50505851e-01] [1.78229174e-01 1.58803496e-01 9.50505851e-01] [5.49494149e-01 1.78229174e-01 3.41196504e-01] [5.49494149e-01 8.21770826e-01 6.58803496e-01] [4.50505851e-01 8.21770826e-01 3.41196504e-01] [4.50505851e-01 1.78229174e-01 6.58803496e-01] [8.41196504e-01 5.49494149e-01 6.78229174e-01] [1.58803496e-01 5.49494149e-01 3.21770826e-01] [8.41196504e-01 4.50505851e-01 3.21770826e-01] [1.58803496e-01 4.50505851e-01 6.78229174e-01] [3.21770826e-01 6.58803496e-01 9.50505851e-01] [6.78229174e-01 3.41196504e-01 9.50505851e-01] [6.78229174e-01 6.58803496e-01 4.94941490e-02] [3.21770826e-01 3.41196504e-01 4.94941490e-02] [9.50505851e-01 3.21770826e-01 6.58803496e-01] [9.50505851e-01 6.78229174e-01 3.41196504e-01] [4.94941490e-02 6.78229174e-01 6.58803496e-01] [4.94941490e-02 3.21770826e-01 3.41196504e-01] [6.58803496e-01 9.50505851e-01 3.21770826e-01] [3.41196504e-01 9.50505851e-01 6.78229174e-01] [6.58803496e-01 4.94941490e-02 6.78229174e-01] [3.41196504e-01 4.94941490e-02 3.21770826e-01] [3.21770826e-01 1.58803496e-01 4.50505851e-01] [6.78229174e-01 8.41196504e-01 4.50505851e-01] [6.78229174e-01 1.58803496e-01 5.49494149e-01] [3.21770826e-01 8.41196504e-01 5.49494149e-01] [9.50505851e-01 8.21770826e-01 1.58803496e-01] [9.50505851e-01 1.78229174e-01 8.41196504e-01] [4.94941490e-02 1.78229174e-01 1.58803496e-01] [4.94941490e-02 8.21770826e-01 8.41196504e-01] [6.58803496e-01 4.50505851e-01 8.21770826e-01] [3.41196504e-01 4.50505851e-01 1.78229174e-01] [6.58803496e-01 5.49494149e-01 1.78229174e-01] [3.41196504e-01 5.49494149e-01 8.21770826e-01] [8.21770826e-01 6.58803496e-01 4.50505851e-01] [1.78229174e-01 3.41196504e-01 4.50505851e-01] [1.78229174e-01 6.58803496e-01 5.49494149e-01] [8.21770826e-01 3.41196504e-01 5.49494149e-01] [4.50505851e-01 3.21770826e-01 1.58803496e-01] [4.50505851e-01 6.78229174e-01 8.41196504e-01] [5.49494149e-01 6.78229174e-01 1.58803496e-01] [5.49494149e-01 3.21770826e-01 8.41196504e-01] [1.58803496e-01 9.50505851e-01 8.21770826e-01] [8.41196504e-01 9.50505851e-01 1.78229174e-01] [1.58803496e-01 4.94941490e-02 1.78229174e-01] [8.41196504e-01 4.94941490e-02 8.21770826e-01] [8.21770826e-01 1.58803496e-01 9.50505851e-01] [1.78229174e-01 8.41196504e-01 9.50505851e-01] [1.78229174e-01 1.58803496e-01 4.94941490e-02] [8.21770826e-01 8.41196504e-01 4.94941490e-02] [4.50505851e-01 8.21770826e-01 6.58803496e-01] [4.50505851e-01 1.78229174e-01 3.41196504e-01] [5.49494149e-01 1.78229174e-01 6.58803496e-01] [5.49494149e-01 8.21770826e-01 3.41196504e-01] [1.58803496e-01 4.50505851e-01 3.21770826e-01] [8.41196504e-01 4.50505851e-01 6.78229174e-01] [1.58803496e-01 5.49494149e-01 6.78229174e-01] [8.41196504e-01 5.49494149e-01 3.21770826e-01]] cellpar = Cell([[14.90878116961585, -3.2527648223202275e-36, 0.0], [7.917515505516244e-37, 14.90878116961585, 0.0], [0.0, 0.0, 14.90878116961585]]) forces = [[ 4.90039775e-31 2.77639085e-09 5.08728108e-10] [-4.90039775e-31 -2.77639085e-09 5.08728108e-10] [ 1.47444096e-46 2.77639085e-09 -5.08728108e-10] [-1.47444096e-46 -2.77639085e-09 -5.08728108e-10] [ 5.08728108e-10 4.90039775e-31 2.77639085e-09] [ 5.08728108e-10 -4.90039775e-31 -2.77639085e-09] [-5.08728108e-10 1.10993171e-46 2.77639085e-09] [-5.08728108e-10 1.10993171e-46 -2.77639085e-09] [ 2.77639085e-09 5.08728108e-10 4.90039775e-31] [-2.77639085e-09 5.08728108e-10 -4.90039775e-31] [ 2.77639085e-09 -5.08728108e-10 0.00000000e+00] [-2.77639085e-09 -5.08728108e-10 0.00000000e+00] [ 9.80079551e-31 2.77639085e-09 5.08728108e-10] [-9.80079551e-31 -2.77639085e-09 5.08728108e-10] [ 1.47444096e-46 2.77639085e-09 -5.08728108e-10] [-1.47444096e-46 -2.77639085e-09 -5.08728108e-10] [ 5.08728108e-10 9.80079551e-31 2.77639085e-09] [ 5.08728108e-10 -9.80079551e-31 -2.77639085e-09] [-5.08728108e-10 1.10993171e-46 2.77639085e-09] [-5.08728108e-10 1.10993171e-46 -2.77639085e-09] [ 2.77639085e-09 5.08728108e-10 9.80079551e-31] [-2.77639085e-09 5.08728108e-10 -9.80079551e-31] [ 2.77639085e-09 -5.08728108e-10 0.00000000e+00] [-2.77639085e-09 -5.08728108e-10 0.00000000e+00] [ 9.80079551e-31 2.77639085e-09 5.08728108e-10] [-9.80079551e-31 -2.77639085e-09 5.08728108e-10] [ 1.47444096e-46 2.77639085e-09 -5.08728108e-10] [-3.82843575e-33 -2.77639085e-09 -5.08728108e-10] [ 5.08728108e-10 9.80079551e-31 2.77639085e-09] [ 5.08728108e-10 -9.80079551e-31 -2.77639085e-09] [-5.08728108e-10 1.10993171e-46 2.77639085e-09] [-5.08728108e-10 1.10993171e-46 -2.77639085e-09] [ 2.77639085e-09 5.08728108e-10 4.90039775e-31] [-2.77639085e-09 5.08728108e-10 -4.90039775e-31] [ 2.77639085e-09 -5.08728108e-10 0.00000000e+00] [-2.77639085e-09 -5.08728108e-10 0.00000000e+00] [ 4.90039775e-31 2.77639085e-09 5.08728108e-10] [-4.90039775e-31 -2.77639085e-09 5.08728108e-10] [ 1.47444096e-46 2.77639085e-09 -5.08728108e-10] [ 3.06274860e-32 -2.77639085e-09 -5.08728108e-10] [ 5.08728108e-10 4.90039775e-31 2.77639085e-09] [ 5.08728108e-10 -4.90039775e-31 -2.77639085e-09] [-5.08728108e-10 1.10993171e-46 2.77639085e-09] [-5.08728108e-10 1.10993171e-46 -2.77639085e-09] [ 2.77639085e-09 5.08728108e-10 9.80079551e-31] [-2.77639085e-09 5.08728108e-10 -9.80079551e-31] [ 2.77639085e-09 -5.08728108e-10 0.00000000e+00] [-2.77639085e-09 -5.08728108e-10 0.00000000e+00] [-1.53518817e-10 -9.97957978e-11 2.40634936e-10] [ 1.53518817e-10 9.97957978e-11 2.40634936e-10] [ 1.53518817e-10 -9.97957978e-11 -2.40634936e-10] [-1.53518817e-10 9.97957978e-11 -2.40634936e-10] [ 2.40634936e-10 -1.53518817e-10 -9.97957978e-11] [ 2.40634936e-10 1.53518817e-10 9.97957978e-11] [-2.40634936e-10 1.53518817e-10 -9.97957978e-11] [-2.40634936e-10 -1.53518817e-10 9.97957978e-11] [-9.97957978e-11 2.40634936e-10 -1.53518817e-10] [ 9.97957978e-11 2.40634936e-10 1.53518817e-10] [-9.97957978e-11 -2.40634936e-10 1.53518817e-10] [ 9.97957978e-11 -2.40634936e-10 -1.53518817e-10] [-1.53518817e-10 -9.97957978e-11 2.40634936e-10] [ 1.53518817e-10 9.97957978e-11 2.40634936e-10] [ 1.53518817e-10 -9.97957978e-11 -2.40634936e-10] [-1.53518817e-10 9.97957978e-11 -2.40634936e-10] [ 2.40634936e-10 -1.53518817e-10 -9.97957978e-11] [ 2.40634936e-10 1.53518817e-10 9.97957978e-11] [-2.40634936e-10 1.53518817e-10 -9.97957978e-11] [-2.40634936e-10 -1.53518817e-10 9.97957978e-11] [-9.97957978e-11 2.40634936e-10 -1.53518817e-10] [ 9.97957978e-11 2.40634936e-10 1.53518817e-10] [-9.97957978e-11 -2.40634936e-10 1.53518817e-10] [ 9.97957978e-11 -2.40634936e-10 -1.53518817e-10] [-1.53518817e-10 -9.97957978e-11 2.40634936e-10] [ 1.53518817e-10 9.97957978e-11 2.40634936e-10] [ 1.53518817e-10 -9.97957978e-11 -2.40634936e-10] [-1.53518817e-10 9.97957978e-11 -2.40634936e-10] [ 2.40634936e-10 -1.53518817e-10 -9.97957978e-11] [ 2.40634936e-10 1.53518817e-10 9.97957978e-11] [-2.40634936e-10 1.53518817e-10 -9.97957978e-11] [-2.40634936e-10 -1.53518817e-10 9.97957978e-11] [-9.97957978e-11 2.40634936e-10 -1.53518817e-10] [ 9.97957978e-11 2.40634936e-10 1.53518817e-10] [-9.97957978e-11 -2.40634936e-10 1.53518817e-10] [ 9.97957978e-11 -2.40634936e-10 -1.53518817e-10] [-1.53518817e-10 -9.97957978e-11 2.40634936e-10] [ 1.53518817e-10 9.97957978e-11 2.40634936e-10] [ 1.53518817e-10 -9.97957978e-11 -2.40634936e-10] [-1.53518817e-10 9.97957978e-11 -2.40634936e-10] [ 2.40634936e-10 -1.53518817e-10 -9.97957978e-11] [ 2.40634936e-10 1.53518817e-10 9.97957978e-11] [-2.40634936e-10 1.53518817e-10 -9.97957978e-11] [-2.40634936e-10 -1.53518817e-10 9.97957978e-11] [-9.97957978e-11 2.40634936e-10 -1.53518817e-10] [ 9.97957978e-11 2.40634936e-10 1.53518817e-10] [-9.97957978e-11 -2.40634936e-10 1.53518817e-10] [ 9.97957978e-11 -2.40634936e-10 -1.53518817e-10] [ 1.53518817e-10 9.97957978e-11 -2.40634936e-10] [-1.53518817e-10 -9.97957978e-11 -2.40634936e-10] [-1.53518817e-10 9.97957978e-11 2.40634936e-10] [ 1.53518817e-10 -9.97957978e-11 2.40634936e-10] [-2.40634936e-10 1.53518817e-10 9.97957978e-11] [-2.40634936e-10 -1.53518817e-10 -9.97957978e-11] [ 2.40634936e-10 -1.53518817e-10 9.97957978e-11] [ 2.40634936e-10 1.53518817e-10 -9.97957978e-11] [ 9.97957978e-11 -2.40634936e-10 1.53518817e-10] [-9.97957978e-11 -2.40634936e-10 -1.53518817e-10] [ 9.97957978e-11 2.40634936e-10 -1.53518817e-10] [-9.97957978e-11 2.40634936e-10 1.53518817e-10] [ 1.53518817e-10 9.97957978e-11 -2.40634936e-10] [-1.53518817e-10 -9.97957978e-11 -2.40634936e-10] [-1.53518817e-10 9.97957978e-11 2.40634936e-10] [ 1.53518817e-10 -9.97957978e-11 2.40634936e-10] [-2.40634936e-10 1.53518817e-10 9.97957978e-11] [-2.40634936e-10 -1.53518817e-10 -9.97957978e-11] [ 2.40634936e-10 -1.53518817e-10 9.97957978e-11] [ 2.40634936e-10 1.53518817e-10 -9.97957978e-11] [ 9.97957978e-11 -2.40634936e-10 1.53518817e-10] [-9.97957978e-11 -2.40634936e-10 -1.53518817e-10] [ 9.97957978e-11 2.40634936e-10 -1.53518817e-10] [-9.97957978e-11 2.40634936e-10 1.53518817e-10] [ 1.53518817e-10 9.97957978e-11 -2.40634936e-10] [-1.53518817e-10 -9.97957978e-11 -2.40634936e-10] [-1.53518817e-10 9.97957978e-11 2.40634936e-10] [ 1.53518817e-10 -9.97957978e-11 2.40634936e-10] [-2.40634936e-10 1.53518817e-10 9.97957978e-11] [-2.40634936e-10 -1.53518817e-10 -9.97957978e-11] [ 2.40634936e-10 -1.53518817e-10 9.97957978e-11] [ 2.40634936e-10 1.53518817e-10 -9.97957978e-11] [ 9.97957978e-11 -2.40634936e-10 1.53518817e-10] [-9.97957978e-11 -2.40634936e-10 -1.53518817e-10] [ 9.97957978e-11 2.40634936e-10 -1.53518817e-10] [-9.97957978e-11 2.40634936e-10 1.53518817e-10] [ 1.53518817e-10 9.97957978e-11 -2.40634936e-10] [-1.53518817e-10 -9.97957978e-11 -2.40634936e-10] [-1.53518817e-10 9.97957978e-11 2.40634936e-10] [ 1.53518817e-10 -9.97957978e-11 2.40634936e-10] [-2.40634936e-10 1.53518817e-10 9.97957978e-11] [-2.40634936e-10 -1.53518817e-10 -9.97957978e-11] [ 2.40634936e-10 -1.53518817e-10 9.97957978e-11] [ 2.40634936e-10 1.53518817e-10 -9.97957978e-11] [ 9.97957978e-11 -2.40634936e-10 1.53518817e-10] [-9.97957978e-11 -2.40634936e-10 -1.53518817e-10] [ 9.97957978e-11 2.40634936e-10 -1.53518817e-10] [-9.97957978e-11 2.40634936e-10 1.53518817e-10] [-3.08881567e-09 -7.64245114e-10 6.64560767e-09] [ 3.08881567e-09 7.64245114e-10 6.64560767e-09] [ 3.08881567e-09 -7.64245114e-10 -6.64560767e-09] [-3.08881567e-09 7.64245114e-10 -6.64560767e-09] [ 6.64560767e-09 -3.08881567e-09 -7.64245114e-10] [ 6.64560767e-09 3.08881567e-09 7.64245114e-10] [-6.64560767e-09 3.08881567e-09 -7.64245114e-10] [-6.64560767e-09 -3.08881567e-09 7.64245114e-10] [-7.64245114e-10 6.64560767e-09 -3.08881567e-09] [ 7.64245114e-10 6.64560767e-09 3.08881567e-09] [-7.64245114e-10 -6.64560767e-09 3.08881567e-09] [ 7.64245114e-10 -6.64560767e-09 -3.08881567e-09] [-3.08881567e-09 -7.64245114e-10 6.64560767e-09] [ 3.08881567e-09 7.64245114e-10 6.64560767e-09] [ 3.08881567e-09 -7.64245114e-10 -6.64560767e-09] [-3.08881567e-09 7.64245114e-10 -6.64560767e-09] [ 6.64560767e-09 -3.08881567e-09 -7.64245114e-10] [ 6.64560767e-09 3.08881567e-09 7.64245114e-10] [-6.64560767e-09 3.08881567e-09 -7.64245114e-10] [-6.64560767e-09 -3.08881567e-09 7.64245114e-10] [-7.64245114e-10 6.64560767e-09 -3.08881567e-09] [ 7.64245114e-10 6.64560767e-09 3.08881567e-09] [-7.64245114e-10 -6.64560767e-09 3.08881567e-09] [ 7.64245114e-10 -6.64560767e-09 -3.08881567e-09] [-3.08881567e-09 -7.64245114e-10 6.64560767e-09] [ 3.08881567e-09 7.64245114e-10 6.64560767e-09] [ 3.08881567e-09 -7.64245114e-10 -6.64560767e-09] [-3.08881567e-09 7.64245114e-10 -6.64560767e-09] [ 6.64560767e-09 -3.08881567e-09 -7.64245114e-10] [ 6.64560767e-09 3.08881567e-09 7.64245114e-10] [-6.64560767e-09 3.08881567e-09 -7.64245114e-10] [-6.64560767e-09 -3.08881567e-09 7.64245114e-10] [-7.64245114e-10 6.64560767e-09 -3.08881567e-09] [ 7.64245114e-10 6.64560767e-09 3.08881567e-09] [-7.64245114e-10 -6.64560767e-09 3.08881567e-09] [ 7.64245114e-10 -6.64560767e-09 -3.08881567e-09] [-3.08881567e-09 -7.64245114e-10 6.64560767e-09] [ 3.08881567e-09 7.64245114e-10 6.64560767e-09] [ 3.08881567e-09 -7.64245114e-10 -6.64560767e-09] [-3.08881567e-09 7.64245114e-10 -6.64560767e-09] [ 6.64560767e-09 -3.08881567e-09 -7.64245114e-10] [ 6.64560767e-09 3.08881567e-09 7.64245114e-10] [-6.64560767e-09 3.08881567e-09 -7.64245114e-10] [-6.64560767e-09 -3.08881567e-09 7.64245114e-10] [-7.64245114e-10 6.64560767e-09 -3.08881567e-09] [ 7.64245114e-10 6.64560767e-09 3.08881567e-09] [-7.64245114e-10 -6.64560767e-09 3.08881567e-09] [ 7.64245114e-10 -6.64560767e-09 -3.08881567e-09] [ 3.08881567e-09 7.64245114e-10 -6.64560767e-09] [-3.08881567e-09 -7.64245114e-10 -6.64560767e-09] [-3.08881567e-09 7.64245114e-10 6.64560767e-09] [ 3.08881567e-09 -7.64245114e-10 6.64560767e-09] [-6.64560767e-09 3.08881567e-09 7.64245114e-10] [-6.64560767e-09 -3.08881567e-09 -7.64245114e-10] [ 6.64560767e-09 -3.08881567e-09 7.64245114e-10] [ 6.64560767e-09 3.08881567e-09 -7.64245114e-10] [ 7.64245114e-10 -6.64560767e-09 3.08881567e-09] [-7.64245114e-10 -6.64560767e-09 -3.08881567e-09] [ 7.64245114e-10 6.64560767e-09 -3.08881567e-09] [-7.64245114e-10 6.64560767e-09 3.08881567e-09] [ 3.08881567e-09 7.64245114e-10 -6.64560767e-09] [-3.08881567e-09 -7.64245114e-10 -6.64560767e-09] [-3.08881567e-09 7.64245114e-10 6.64560767e-09] [ 3.08881567e-09 -7.64245114e-10 6.64560767e-09] [-6.64560767e-09 3.08881567e-09 7.64245114e-10] [-6.64560767e-09 -3.08881567e-09 -7.64245114e-10] [ 6.64560767e-09 -3.08881567e-09 7.64245114e-10] [ 6.64560767e-09 3.08881567e-09 -7.64245114e-10] [ 7.64245114e-10 -6.64560767e-09 3.08881567e-09] [-7.64245114e-10 -6.64560767e-09 -3.08881567e-09] [ 7.64245114e-10 6.64560767e-09 -3.08881567e-09] [-7.64245114e-10 6.64560767e-09 3.08881567e-09] [ 3.08881567e-09 7.64245114e-10 -6.64560767e-09] [-3.08881567e-09 -7.64245114e-10 -6.64560767e-09] [-3.08881567e-09 7.64245114e-10 6.64560767e-09] [ 3.08881567e-09 -7.64245114e-10 6.64560767e-09] [-6.64560767e-09 3.08881567e-09 7.64245114e-10] [-6.64560767e-09 -3.08881567e-09 -7.64245114e-10] [ 6.64560767e-09 -3.08881567e-09 7.64245114e-10] [ 6.64560767e-09 3.08881567e-09 -7.64245114e-10] [ 7.64245114e-10 -6.64560767e-09 3.08881567e-09] [-7.64245114e-10 -6.64560767e-09 -3.08881567e-09] [ 7.64245114e-10 6.64560767e-09 -3.08881567e-09] [-7.64245114e-10 6.64560767e-09 3.08881567e-09] [ 3.08881567e-09 7.64245114e-10 -6.64560767e-09] [-3.08881567e-09 -7.64245114e-10 -6.64560767e-09] [-3.08881567e-09 7.64245114e-10 6.64560767e-09] [ 3.08881567e-09 -7.64245114e-10 6.64560767e-09] [-6.64560767e-09 3.08881567e-09 7.64245114e-10] [-6.64560767e-09 -3.08881567e-09 -7.64245114e-10] [ 6.64560767e-09 -3.08881567e-09 7.64245114e-10] [ 6.64560767e-09 3.08881567e-09 -7.64245114e-10] [ 7.64245114e-10 -6.64560767e-09 3.08881567e-09] [-7.64245114e-10 -6.64560767e-09 -3.08881567e-09] [ 7.64245114e-10 6.64560767e-09 -3.08881567e-09] [-7.64245114e-10 6.64560767e-09 3.08881567e-09]] stress = [ 9.85719051e-12 9.85719051e-12 9.85719051e-12 0.00000000e+00 0.00000000e+00 -2.41043562e-64] energy per atom = -6.986750044833619 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0