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_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_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 15:07:49 -1662.384162 1.813024 BFGS: 1 15:07:49 -1664.180001 2.104628 BFGS: 2 15:07:50 -1669.094363 0.836334 BFGS: 3 15:07:51 -1672.636782 0.457044 BFGS: 4 15:07:53 -1673.780996 0.295471 BFGS: 5 15:07:54 -1673.904007 0.093444 BFGS: 6 15:07:55 -1673.911123 0.024328 BFGS: 7 15:07:57 -1673.911372 0.008889 BFGS: 8 15:07:58 -1673.911408 0.002757 BFGS: 9 15:07:59 -1673.911420 0.002783 BFGS: 10 15:08:00 -1673.911468 0.002471 BFGS: 11 15:08:02 -1673.911474 0.000855 BFGS: 12 15:08:03 -1673.911475 0.000280 BFGS: 13 15:08:05 -1673.911475 0.000197 BFGS: 14 15:08:06 -1673.911475 0.000121 BFGS: 15 15:08:08 -1673.911475 0.000054 BFGS: 16 15:08:09 -1673.911475 0.000046 BFGS: 17 15:08:10 -1673.911475 0.000049 BFGS: 18 15:08:12 -1673.911475 0.000032 BFGS: 19 15:08:13 -1673.911475 0.000008 BFGS: 20 15:08:14 -1673.911475 0.000001 BFGS: 21 15:08:15 -1673.911475 0.000000 BFGS: 22 15:08:16 -1673.911475 0.000000 Minimization converged after 22 steps. Maximum force component: 5.093036697941914e-09 eV/Angstrom Maximum stress component: 1.0320415776686065e-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 4.87192230e-02 7.60825042e-01] [0.00000000e+00 9.51280777e-01 7.60825042e-01] [5.89698978e-36 4.87192230e-02 2.39174958e-01] [0.00000000e+00 9.51280777e-01 2.39174958e-01] [7.60825042e-01 1.00000000e+00 4.87192230e-02] [7.60825042e-01 1.00000000e+00 9.51280777e-01] [2.39174958e-01 1.00000000e+00 4.87192230e-02] [2.39174958e-01 1.00000000e+00 9.51280777e-01] [4.87192230e-02 7.60825042e-01 0.00000000e+00] [9.51280777e-01 7.60825042e-01 0.00000000e+00] [4.87192230e-02 2.39174958e-01 1.80242778e-36] [9.51280777e-01 2.39174958e-01 0.00000000e+00] [3.66654600e-36 5.48719223e-01 2.60825042e-01] [0.00000000e+00 4.51280777e-01 2.60825042e-01] [1.45492220e-35 5.48719223e-01 7.39174958e-01] [3.04638641e-35 4.51280777e-01 7.39174958e-01] [7.60825042e-01 5.00000000e-01 5.48719223e-01] [7.60825042e-01 5.00000000e-01 4.51280777e-01] [2.39174958e-01 5.00000000e-01 5.48719223e-01] [2.39174958e-01 5.00000000e-01 4.51280777e-01] [4.87192230e-02 2.60825042e-01 5.00000000e-01] [9.51280777e-01 2.60825042e-01 5.00000000e-01] [4.87192230e-02 7.39174958e-01 5.00000000e-01] [9.51280777e-01 7.39174958e-01 5.00000000e-01] [5.00000000e-01 4.87192230e-02 2.60825042e-01] [5.00000000e-01 9.51280777e-01 2.60825042e-01] [5.00000000e-01 4.87192230e-02 7.39174958e-01] [5.00000000e-01 9.51280777e-01 7.39174958e-01] [2.60825042e-01 1.00000000e+00 5.48719223e-01] [2.60825042e-01 1.00000000e+00 4.51280777e-01] [7.39174958e-01 1.00000000e+00 5.48719223e-01] [7.39174958e-01 1.00000000e+00 4.51280777e-01] [5.48719223e-01 7.60825042e-01 5.00000000e-01] [4.51280777e-01 7.60825042e-01 5.00000000e-01] [5.48719223e-01 2.39174958e-01 5.00000000e-01] [4.51280777e-01 2.39174958e-01 5.00000000e-01] [5.00000000e-01 5.48719223e-01 7.60825042e-01] [5.00000000e-01 4.51280777e-01 7.60825042e-01] [5.00000000e-01 5.48719223e-01 2.39174958e-01] [5.00000000e-01 4.51280777e-01 2.39174958e-01] [2.60825042e-01 5.00000000e-01 4.87192230e-02] [2.60825042e-01 5.00000000e-01 9.51280777e-01] [7.39174958e-01 5.00000000e-01 4.87192230e-02] [7.39174958e-01 5.00000000e-01 9.51280777e-01] [5.48719223e-01 2.60825042e-01 0.00000000e+00] [4.51280777e-01 2.60825042e-01 0.00000000e+00] [5.48719223e-01 7.39174958e-01 5.51697534e-36] [4.51280777e-01 7.39174958e-01 5.01536603e-37] [5.98268738e-01 7.91448327e-01 5.80172800e-01] [4.01731262e-01 2.08551673e-01 5.80172800e-01] [4.01731262e-01 7.91448327e-01 4.19827200e-01] [5.98268738e-01 2.08551673e-01 4.19827200e-01] [5.80172800e-01 5.98268738e-01 7.91448327e-01] [5.80172800e-01 4.01731262e-01 2.08551673e-01] [4.19827200e-01 4.01731262e-01 7.91448327e-01] [4.19827200e-01 5.98268738e-01 2.08551673e-01] [7.91448327e-01 5.80172800e-01 5.98268738e-01] [2.08551673e-01 5.80172800e-01 4.01731262e-01] [7.91448327e-01 4.19827200e-01 4.01731262e-01] [2.08551673e-01 4.19827200e-01 5.98268738e-01] [5.98268738e-01 2.91448327e-01 8.01727997e-02] [4.01731262e-01 7.08551673e-01 8.01727997e-02] [4.01731262e-01 2.91448327e-01 9.19827200e-01] [5.98268738e-01 7.08551673e-01 9.19827200e-01] [5.80172800e-01 9.82687381e-02 2.91448327e-01] [5.80172800e-01 9.01731262e-01 7.08551673e-01] [4.19827200e-01 9.01731262e-01 2.91448327e-01] [4.19827200e-01 9.82687381e-02 7.08551673e-01] [7.91448327e-01 8.01727997e-02 9.82687381e-02] [2.08551673e-01 8.01727997e-02 9.01731262e-01] [7.91448327e-01 9.19827200e-01 9.01731262e-01] [2.08551673e-01 9.19827200e-01 9.82687381e-02] [9.82687381e-02 7.91448327e-01 8.01727997e-02] [9.01731262e-01 2.08551673e-01 8.01727997e-02] [9.01731262e-01 7.91448327e-01 9.19827200e-01] [9.82687381e-02 2.08551673e-01 9.19827200e-01] [8.01727997e-02 5.98268738e-01 2.91448327e-01] [8.01727997e-02 4.01731262e-01 7.08551673e-01] [9.19827200e-01 4.01731262e-01 2.91448327e-01] [9.19827200e-01 5.98268738e-01 7.08551673e-01] [2.91448327e-01 5.80172800e-01 9.82687381e-02] [7.08551673e-01 5.80172800e-01 9.01731262e-01] [2.91448327e-01 4.19827200e-01 9.01731262e-01] [7.08551673e-01 4.19827200e-01 9.82687381e-02] [9.82687381e-02 2.91448327e-01 5.80172800e-01] [9.01731262e-01 7.08551673e-01 5.80172800e-01] [9.01731262e-01 2.91448327e-01 4.19827200e-01] [9.82687381e-02 7.08551673e-01 4.19827200e-01] [8.01727997e-02 9.82687381e-02 7.91448327e-01] [8.01727997e-02 9.01731262e-01 2.08551673e-01] [9.19827200e-01 9.01731262e-01 7.91448327e-01] [9.19827200e-01 9.82687381e-02 2.08551673e-01] [2.91448327e-01 8.01727997e-02 5.98268738e-01] [7.08551673e-01 8.01727997e-02 4.01731262e-01] [2.91448327e-01 9.19827200e-01 4.01731262e-01] [7.08551673e-01 9.19827200e-01 5.98268738e-01] [4.01731262e-01 2.08551673e-01 4.19827200e-01] [5.98268738e-01 7.91448327e-01 4.19827200e-01] [5.98268738e-01 2.08551673e-01 5.80172800e-01] [4.01731262e-01 7.91448327e-01 5.80172800e-01] [4.19827200e-01 4.01731262e-01 2.08551673e-01] [4.19827200e-01 5.98268738e-01 7.91448327e-01] [5.80172800e-01 5.98268738e-01 2.08551673e-01] [5.80172800e-01 4.01731262e-01 7.91448327e-01] [2.08551673e-01 4.19827200e-01 4.01731262e-01] [7.91448327e-01 4.19827200e-01 5.98268738e-01] [2.08551673e-01 5.80172800e-01 5.98268738e-01] [7.91448327e-01 5.80172800e-01 4.01731262e-01] [4.01731262e-01 7.08551673e-01 9.19827200e-01] [5.98268738e-01 2.91448327e-01 9.19827200e-01] [5.98268738e-01 7.08551673e-01 8.01727997e-02] [4.01731262e-01 2.91448327e-01 8.01727997e-02] [4.19827200e-01 9.01731262e-01 7.08551673e-01] [4.19827200e-01 9.82687381e-02 2.91448327e-01] [5.80172800e-01 9.82687381e-02 7.08551673e-01] [5.80172800e-01 9.01731262e-01 2.91448327e-01] [2.08551673e-01 9.19827200e-01 9.01731262e-01] [7.91448327e-01 9.19827200e-01 9.82687381e-02] [2.08551673e-01 8.01727997e-02 9.82687381e-02] [7.91448327e-01 8.01727997e-02 9.01731262e-01] [9.01731262e-01 2.08551673e-01 9.19827200e-01] [9.82687381e-02 7.91448327e-01 9.19827200e-01] [9.82687381e-02 2.08551673e-01 8.01727997e-02] [9.01731262e-01 7.91448327e-01 8.01727997e-02] [9.19827200e-01 4.01731262e-01 7.08551673e-01] [9.19827200e-01 5.98268738e-01 2.91448327e-01] [8.01727997e-02 5.98268738e-01 7.08551673e-01] [8.01727997e-02 4.01731262e-01 2.91448327e-01] [7.08551673e-01 4.19827200e-01 9.01731262e-01] [2.91448327e-01 4.19827200e-01 9.82687381e-02] [7.08551673e-01 5.80172800e-01 9.82687381e-02] [2.91448327e-01 5.80172800e-01 9.01731262e-01] [9.01731262e-01 7.08551673e-01 4.19827200e-01] [9.82687381e-02 2.91448327e-01 4.19827200e-01] [9.82687381e-02 7.08551673e-01 5.80172800e-01] [9.01731262e-01 2.91448327e-01 5.80172800e-01] [9.19827200e-01 9.01731262e-01 2.08551673e-01] [9.19827200e-01 9.82687381e-02 7.91448327e-01] [8.01727997e-02 9.82687381e-02 2.08551673e-01] [8.01727997e-02 9.01731262e-01 7.91448327e-01] [7.08551673e-01 9.19827200e-01 4.01731262e-01] [2.91448327e-01 9.19827200e-01 5.98268738e-01] [7.08551673e-01 8.01727997e-02 5.98268738e-01] [2.91448327e-01 8.01727997e-02 4.01731262e-01] [6.78441538e-01 3.40997842e-01 4.95495152e-02] [3.21558462e-01 6.59002158e-01 4.95495152e-02] [3.21558462e-01 3.40997842e-01 9.50450485e-01] [6.78441538e-01 6.59002158e-01 9.50450485e-01] [4.95495152e-02 6.78441538e-01 3.40997842e-01] [4.95495152e-02 3.21558462e-01 6.59002158e-01] [9.50450485e-01 3.21558462e-01 3.40997842e-01] [9.50450485e-01 6.78441538e-01 6.59002158e-01] [3.40997842e-01 4.95495152e-02 6.78441538e-01] [6.59002158e-01 4.95495152e-02 3.21558462e-01] [3.40997842e-01 9.50450485e-01 3.21558462e-01] [6.59002158e-01 9.50450485e-01 6.78441538e-01] [6.78441538e-01 8.40997842e-01 5.49549515e-01] [3.21558462e-01 1.59002158e-01 5.49549515e-01] [3.21558462e-01 8.40997842e-01 4.50450485e-01] [6.78441538e-01 1.59002158e-01 4.50450485e-01] [4.95495152e-02 1.78441538e-01 8.40997842e-01] [4.95495152e-02 8.21558462e-01 1.59002158e-01] [9.50450485e-01 8.21558462e-01 8.40997842e-01] [9.50450485e-01 1.78441538e-01 1.59002158e-01] [3.40997842e-01 5.49549515e-01 1.78441538e-01] [6.59002158e-01 5.49549515e-01 8.21558462e-01] [3.40997842e-01 4.50450485e-01 8.21558462e-01] [6.59002158e-01 4.50450485e-01 1.78441538e-01] [1.78441538e-01 3.40997842e-01 5.49549515e-01] [8.21558462e-01 6.59002158e-01 5.49549515e-01] [8.21558462e-01 3.40997842e-01 4.50450485e-01] [1.78441538e-01 6.59002158e-01 4.50450485e-01] [5.49549515e-01 6.78441538e-01 8.40997842e-01] [5.49549515e-01 3.21558462e-01 1.59002158e-01] [4.50450485e-01 3.21558462e-01 8.40997842e-01] [4.50450485e-01 6.78441538e-01 1.59002158e-01] [8.40997842e-01 4.95495152e-02 1.78441538e-01] [1.59002158e-01 4.95495152e-02 8.21558462e-01] [8.40997842e-01 9.50450485e-01 8.21558462e-01] [1.59002158e-01 9.50450485e-01 1.78441538e-01] [1.78441538e-01 8.40997842e-01 4.95495152e-02] [8.21558462e-01 1.59002158e-01 4.95495152e-02] [8.21558462e-01 8.40997842e-01 9.50450485e-01] [1.78441538e-01 1.59002158e-01 9.50450485e-01] [5.49549515e-01 1.78441538e-01 3.40997842e-01] [5.49549515e-01 8.21558462e-01 6.59002158e-01] [4.50450485e-01 8.21558462e-01 3.40997842e-01] [4.50450485e-01 1.78441538e-01 6.59002158e-01] [8.40997842e-01 5.49549515e-01 6.78441538e-01] [1.59002158e-01 5.49549515e-01 3.21558462e-01] [8.40997842e-01 4.50450485e-01 3.21558462e-01] [1.59002158e-01 4.50450485e-01 6.78441538e-01] [3.21558462e-01 6.59002158e-01 9.50450485e-01] [6.78441538e-01 3.40997842e-01 9.50450485e-01] [6.78441538e-01 6.59002158e-01 4.95495152e-02] [3.21558462e-01 3.40997842e-01 4.95495152e-02] [9.50450485e-01 3.21558462e-01 6.59002158e-01] [9.50450485e-01 6.78441538e-01 3.40997842e-01] [4.95495152e-02 6.78441538e-01 6.59002158e-01] [4.95495152e-02 3.21558462e-01 3.40997842e-01] [6.59002158e-01 9.50450485e-01 3.21558462e-01] [3.40997842e-01 9.50450485e-01 6.78441538e-01] [6.59002158e-01 4.95495152e-02 6.78441538e-01] [3.40997842e-01 4.95495152e-02 3.21558462e-01] [3.21558462e-01 1.59002158e-01 4.50450485e-01] [6.78441538e-01 8.40997842e-01 4.50450485e-01] [6.78441538e-01 1.59002158e-01 5.49549515e-01] [3.21558462e-01 8.40997842e-01 5.49549515e-01] [9.50450485e-01 8.21558462e-01 1.59002158e-01] [9.50450485e-01 1.78441538e-01 8.40997842e-01] [4.95495152e-02 1.78441538e-01 1.59002158e-01] [4.95495152e-02 8.21558462e-01 8.40997842e-01] [6.59002158e-01 4.50450485e-01 8.21558462e-01] [3.40997842e-01 4.50450485e-01 1.78441538e-01] [6.59002158e-01 5.49549515e-01 1.78441538e-01] [3.40997842e-01 5.49549515e-01 8.21558462e-01] [8.21558462e-01 6.59002158e-01 4.50450485e-01] [1.78441538e-01 3.40997842e-01 4.50450485e-01] [1.78441538e-01 6.59002158e-01 5.49549515e-01] [8.21558462e-01 3.40997842e-01 5.49549515e-01] [4.50450485e-01 3.21558462e-01 1.59002158e-01] [4.50450485e-01 6.78441538e-01 8.40997842e-01] [5.49549515e-01 6.78441538e-01 1.59002158e-01] [5.49549515e-01 3.21558462e-01 8.40997842e-01] [1.59002158e-01 9.50450485e-01 8.21558462e-01] [8.40997842e-01 9.50450485e-01 1.78441538e-01] [1.59002158e-01 4.95495152e-02 1.78441538e-01] [8.40997842e-01 4.95495152e-02 8.21558462e-01] [8.21558462e-01 1.59002158e-01 9.50450485e-01] [1.78441538e-01 8.40997842e-01 9.50450485e-01] [1.78441538e-01 1.59002158e-01 4.95495152e-02] [8.21558462e-01 8.40997842e-01 4.95495152e-02] [4.50450485e-01 8.21558462e-01 6.59002158e-01] [4.50450485e-01 1.78441538e-01 3.40997842e-01] [5.49549515e-01 1.78441538e-01 6.59002158e-01] [5.49549515e-01 8.21558462e-01 3.40997842e-01] [1.59002158e-01 4.50450485e-01 3.21558462e-01] [8.40997842e-01 4.50450485e-01 6.78441538e-01] [1.59002158e-01 5.49549515e-01 6.78441538e-01] [8.40997842e-01 5.49549515e-01 3.21558462e-01]] cellpar = Cell([[14.909106312849092, -7.30538122690665e-39, 0.0], [1.1093242599659439e-36, 14.909106312849092, 0.0], [0.0, 0.0, 14.909106312849092]]) forces = [[ 1.01686652e-46 1.36664919e-09 5.64880628e-10] [-1.01686652e-46 -1.36664919e-09 5.64880628e-10] [ 2.45025231e-31 1.36664919e-09 -5.64880628e-10] [-1.01686652e-46 -1.36664919e-09 -5.64880628e-10] [ 5.64880628e-10 1.22512616e-31 1.36664919e-09] [ 5.64880628e-10 -2.76788444e-49 -1.36664919e-09] [-5.64880628e-10 2.45025231e-31 1.36664919e-09] [-5.64880628e-10 2.76788444e-49 -1.36664919e-09] [ 1.36664919e-09 5.64880628e-10 4.90050463e-31] [-1.36664919e-09 5.64880628e-10 0.00000000e+00] [ 1.36664919e-09 -5.64880628e-10 0.00000000e+00] [-1.36664919e-09 -5.64880628e-10 0.00000000e+00] [ 1.01686652e-46 1.36664919e-09 5.64880628e-10] [-2.45025231e-31 -1.36664919e-09 5.64880628e-10] [ 1.01686652e-46 1.36664919e-09 -5.64880628e-10] [-1.01686652e-46 -1.36664919e-09 -5.64880628e-10] [ 5.64880628e-10 -2.76788444e-49 1.36664919e-09] [ 5.64880628e-10 -2.76788444e-49 -1.36664919e-09] [-5.64880628e-10 2.76788444e-49 1.36664919e-09] [-5.64880628e-10 2.76788444e-49 -1.36664919e-09] [ 1.36664919e-09 5.64880628e-10 1.22512616e-31] [-1.36664919e-09 5.64880628e-10 -1.22512616e-31] [ 1.36664919e-09 -5.64880628e-10 0.00000000e+00] [-1.36664919e-09 -5.64880628e-10 0.00000000e+00] [ 1.01686652e-46 1.36664919e-09 5.64880628e-10] [-1.22512616e-31 -1.36664919e-09 5.64880628e-10] [ 1.01686652e-46 1.36664919e-09 -5.64880628e-10] [-1.01686652e-46 -1.36664919e-09 -5.64880628e-10] [ 5.64880628e-10 -2.76788444e-49 1.36664919e-09] [ 5.64880628e-10 -2.76788444e-49 -1.36664919e-09] [-5.64880628e-10 2.76788444e-49 1.36664919e-09] [-5.64880628e-10 2.76788444e-49 -1.36664919e-09] [ 1.36664919e-09 5.64880628e-10 6.12563078e-31] [-1.36664919e-09 5.64880628e-10 0.00000000e+00] [ 1.36664919e-09 -5.64880628e-10 1.22512616e-31] [-1.36664919e-09 -5.64880628e-10 0.00000000e+00] [ 1.01686652e-46 1.36664919e-09 5.64880628e-10] [-1.01686652e-46 -1.36664919e-09 5.64880628e-10] [ 2.45025231e-31 1.36664919e-09 -5.64880628e-10] [-1.01686652e-46 -1.36664919e-09 -5.64880628e-10] [ 5.64880628e-10 -2.76788444e-49 1.36664919e-09] [ 5.64880628e-10 -2.76788444e-49 -1.36664919e-09] [-5.64880628e-10 2.45025231e-31 1.36664919e-09] [-5.64880628e-10 2.76788444e-49 -1.36664919e-09] [ 1.36664919e-09 5.64880628e-10 6.12563078e-31] [-1.36664919e-09 5.64880628e-10 0.00000000e+00] [ 1.36664919e-09 -5.64880628e-10 0.00000000e+00] [-1.36664919e-09 -5.64880628e-10 0.00000000e+00] [-4.37663767e-10 -6.03100296e-10 7.43638291e-10] [ 4.37663767e-10 6.03100296e-10 7.43638291e-10] [ 4.37663767e-10 -6.03100296e-10 -7.43638291e-10] [-4.37663767e-10 6.03100296e-10 -7.43638291e-10] [ 7.43638291e-10 -4.37663767e-10 -6.03100296e-10] [ 7.43638291e-10 4.37663767e-10 6.03100296e-10] [-7.43638291e-10 4.37663767e-10 -6.03100296e-10] [-7.43638291e-10 -4.37663767e-10 6.03100296e-10] [-6.03100296e-10 7.43638291e-10 -4.37663767e-10] [ 6.03100296e-10 7.43638291e-10 4.37663767e-10] [-6.03100296e-10 -7.43638291e-10 4.37663767e-10] [ 6.03100296e-10 -7.43638291e-10 -4.37663767e-10] [-4.37663767e-10 -6.03100296e-10 7.43638291e-10] [ 4.37663767e-10 6.03100296e-10 7.43638291e-10] [ 4.37663767e-10 -6.03100296e-10 -7.43638291e-10] [-4.37663767e-10 6.03100296e-10 -7.43638291e-10] [ 7.43638291e-10 -4.37663767e-10 -6.03100296e-10] [ 7.43638291e-10 4.37663767e-10 6.03100296e-10] [-7.43638291e-10 4.37663767e-10 -6.03100296e-10] [-7.43638291e-10 -4.37663767e-10 6.03100296e-10] [-6.03100296e-10 7.43638291e-10 -4.37663767e-10] [ 6.03100296e-10 7.43638291e-10 4.37663767e-10] [-6.03100296e-10 -7.43638291e-10 4.37663767e-10] [ 6.03100296e-10 -7.43638291e-10 -4.37663767e-10] [-4.37663767e-10 -6.03100296e-10 7.43638291e-10] [ 4.37663767e-10 6.03100296e-10 7.43638291e-10] [ 4.37663767e-10 -6.03100296e-10 -7.43638291e-10] [-4.37663767e-10 6.03100296e-10 -7.43638291e-10] [ 7.43638291e-10 -4.37663767e-10 -6.03100296e-10] [ 7.43638291e-10 4.37663767e-10 6.03100296e-10] [-7.43638291e-10 4.37663767e-10 -6.03100296e-10] [-7.43638291e-10 -4.37663767e-10 6.03100296e-10] [-6.03100296e-10 7.43638291e-10 -4.37663767e-10] [ 6.03100296e-10 7.43638291e-10 4.37663767e-10] [-6.03100296e-10 -7.43638291e-10 4.37663767e-10] [ 6.03100296e-10 -7.43638291e-10 -4.37663767e-10] [-4.37663767e-10 -6.03100296e-10 7.43638291e-10] [ 4.37663767e-10 6.03100296e-10 7.43638291e-10] [ 4.37663767e-10 -6.03100296e-10 -7.43638291e-10] [-4.37663767e-10 6.03100296e-10 -7.43638291e-10] [ 7.43638291e-10 -4.37663767e-10 -6.03100296e-10] [ 7.43638291e-10 4.37663767e-10 6.03100296e-10] [-7.43638291e-10 4.37663767e-10 -6.03100296e-10] [-7.43638291e-10 -4.37663767e-10 6.03100296e-10] [-6.03100296e-10 7.43638291e-10 -4.37663767e-10] [ 6.03100296e-10 7.43638291e-10 4.37663767e-10] [-6.03100296e-10 -7.43638291e-10 4.37663767e-10] [ 6.03100296e-10 -7.43638291e-10 -4.37663767e-10] [ 4.37663767e-10 6.03100296e-10 -7.43638291e-10] [-4.37663767e-10 -6.03100296e-10 -7.43638291e-10] [-4.37663767e-10 6.03100296e-10 7.43638291e-10] [ 4.37663767e-10 -6.03100296e-10 7.43638291e-10] [-7.43638291e-10 4.37663767e-10 6.03100296e-10] [-7.43638291e-10 -4.37663767e-10 -6.03100296e-10] [ 7.43638291e-10 -4.37663767e-10 6.03100296e-10] [ 7.43638291e-10 4.37663767e-10 -6.03100296e-10] [ 6.03100296e-10 -7.43638291e-10 4.37663767e-10] [-6.03100296e-10 -7.43638291e-10 -4.37663767e-10] [ 6.03100296e-10 7.43638291e-10 -4.37663767e-10] [-6.03100296e-10 7.43638291e-10 4.37663767e-10] [ 4.37663767e-10 6.03100296e-10 -7.43638291e-10] [-4.37663767e-10 -6.03100296e-10 -7.43638291e-10] [-4.37663767e-10 6.03100296e-10 7.43638291e-10] [ 4.37663767e-10 -6.03100296e-10 7.43638291e-10] [-7.43638291e-10 4.37663767e-10 6.03100296e-10] [-7.43638291e-10 -4.37663767e-10 -6.03100296e-10] [ 7.43638291e-10 -4.37663767e-10 6.03100296e-10] [ 7.43638291e-10 4.37663767e-10 -6.03100296e-10] [ 6.03100296e-10 -7.43638291e-10 4.37663767e-10] [-6.03100296e-10 -7.43638291e-10 -4.37663767e-10] [ 6.03100296e-10 7.43638291e-10 -4.37663767e-10] [-6.03100296e-10 7.43638291e-10 4.37663767e-10] [ 4.37663767e-10 6.03100296e-10 -7.43638291e-10] [-4.37663767e-10 -6.03100296e-10 -7.43638291e-10] [-4.37663767e-10 6.03100296e-10 7.43638291e-10] [ 4.37663767e-10 -6.03100296e-10 7.43638291e-10] [-7.43638291e-10 4.37663767e-10 6.03100296e-10] [-7.43638291e-10 -4.37663767e-10 -6.03100296e-10] [ 7.43638291e-10 -4.37663767e-10 6.03100296e-10] [ 7.43638291e-10 4.37663767e-10 -6.03100296e-10] [ 6.03100296e-10 -7.43638291e-10 4.37663767e-10] [-6.03100296e-10 -7.43638291e-10 -4.37663767e-10] [ 6.03100296e-10 7.43638291e-10 -4.37663767e-10] [-6.03100296e-10 7.43638291e-10 4.37663767e-10] [ 4.37663767e-10 6.03100296e-10 -7.43638291e-10] [-4.37663767e-10 -6.03100296e-10 -7.43638291e-10] [-4.37663767e-10 6.03100296e-10 7.43638291e-10] [ 4.37663767e-10 -6.03100296e-10 7.43638291e-10] [-7.43638291e-10 4.37663767e-10 6.03100296e-10] [-7.43638291e-10 -4.37663767e-10 -6.03100296e-10] [ 7.43638291e-10 -4.37663767e-10 6.03100296e-10] [ 7.43638291e-10 4.37663767e-10 -6.03100296e-10] [ 6.03100296e-10 -7.43638291e-10 4.37663767e-10] [-6.03100296e-10 -7.43638291e-10 -4.37663767e-10] [ 6.03100296e-10 7.43638291e-10 -4.37663767e-10] [-6.03100296e-10 7.43638291e-10 4.37663767e-10] [-2.92566857e-09 -5.65362247e-10 5.09303670e-09] [ 2.92566857e-09 5.65362247e-10 5.09303670e-09] [ 2.92566857e-09 -5.65362247e-10 -5.09303670e-09] [-2.92566857e-09 5.65362247e-10 -5.09303670e-09] [ 5.09303670e-09 -2.92566857e-09 -5.65362247e-10] [ 5.09303670e-09 2.92566857e-09 5.65362247e-10] [-5.09303670e-09 2.92566857e-09 -5.65362247e-10] [-5.09303670e-09 -2.92566857e-09 5.65362247e-10] [-5.65362247e-10 5.09303670e-09 -2.92566857e-09] [ 5.65362247e-10 5.09303670e-09 2.92566857e-09] [-5.65362247e-10 -5.09303670e-09 2.92566857e-09] [ 5.65362247e-10 -5.09303670e-09 -2.92566857e-09] [-2.92566857e-09 -5.65362247e-10 5.09303670e-09] [ 2.92566857e-09 5.65362247e-10 5.09303670e-09] [ 2.92566857e-09 -5.65362247e-10 -5.09303670e-09] [-2.92566857e-09 5.65362247e-10 -5.09303670e-09] [ 5.09303670e-09 -2.92566857e-09 -5.65362247e-10] [ 5.09303670e-09 2.92566857e-09 5.65362247e-10] [-5.09303670e-09 2.92566857e-09 -5.65362247e-10] [-5.09303670e-09 -2.92566857e-09 5.65362247e-10] [-5.65362247e-10 5.09303670e-09 -2.92566857e-09] [ 5.65362247e-10 5.09303670e-09 2.92566857e-09] [-5.65362247e-10 -5.09303670e-09 2.92566857e-09] [ 5.65362247e-10 -5.09303670e-09 -2.92566857e-09] [-2.92566857e-09 -5.65362247e-10 5.09303670e-09] [ 2.92566857e-09 5.65362247e-10 5.09303670e-09] [ 2.92566857e-09 -5.65362247e-10 -5.09303670e-09] [-2.92566857e-09 5.65362247e-10 -5.09303670e-09] [ 5.09303670e-09 -2.92566857e-09 -5.65362247e-10] [ 5.09303670e-09 2.92566857e-09 5.65362247e-10] [-5.09303670e-09 2.92566857e-09 -5.65362247e-10] [-5.09303670e-09 -2.92566857e-09 5.65362247e-10] [-5.65362247e-10 5.09303670e-09 -2.92566857e-09] [ 5.65362247e-10 5.09303670e-09 2.92566857e-09] [-5.65362247e-10 -5.09303670e-09 2.92566857e-09] [ 5.65362247e-10 -5.09303670e-09 -2.92566857e-09] [-2.92566857e-09 -5.65362247e-10 5.09303670e-09] [ 2.92566857e-09 5.65362247e-10 5.09303670e-09] [ 2.92566857e-09 -5.65362247e-10 -5.09303670e-09] [-2.92566857e-09 5.65362247e-10 -5.09303670e-09] [ 5.09303670e-09 -2.92566857e-09 -5.65362247e-10] [ 5.09303670e-09 2.92566857e-09 5.65362247e-10] [-5.09303670e-09 2.92566857e-09 -5.65362247e-10] [-5.09303670e-09 -2.92566857e-09 5.65362247e-10] [-5.65362247e-10 5.09303670e-09 -2.92566857e-09] [ 5.65362247e-10 5.09303670e-09 2.92566857e-09] [-5.65362247e-10 -5.09303670e-09 2.92566857e-09] [ 5.65362247e-10 -5.09303670e-09 -2.92566857e-09] [ 2.92566857e-09 5.65362247e-10 -5.09303670e-09] [-2.92566857e-09 -5.65362247e-10 -5.09303670e-09] [-2.92566857e-09 5.65362247e-10 5.09303670e-09] [ 2.92566857e-09 -5.65362247e-10 5.09303670e-09] [-5.09303670e-09 2.92566857e-09 5.65362247e-10] [-5.09303670e-09 -2.92566857e-09 -5.65362247e-10] [ 5.09303670e-09 -2.92566857e-09 5.65362247e-10] [ 5.09303670e-09 2.92566857e-09 -5.65362247e-10] [ 5.65362247e-10 -5.09303670e-09 2.92566857e-09] [-5.65362247e-10 -5.09303670e-09 -2.92566857e-09] [ 5.65362247e-10 5.09303670e-09 -2.92566857e-09] [-5.65362247e-10 5.09303670e-09 2.92566857e-09] [ 2.92566857e-09 5.65362247e-10 -5.09303670e-09] [-2.92566857e-09 -5.65362247e-10 -5.09303670e-09] [-2.92566857e-09 5.65362247e-10 5.09303670e-09] [ 2.92566857e-09 -5.65362247e-10 5.09303670e-09] [-5.09303670e-09 2.92566857e-09 5.65362247e-10] [-5.09303670e-09 -2.92566857e-09 -5.65362247e-10] [ 5.09303670e-09 -2.92566857e-09 5.65362247e-10] [ 5.09303670e-09 2.92566857e-09 -5.65362247e-10] [ 5.65362247e-10 -5.09303670e-09 2.92566857e-09] [-5.65362247e-10 -5.09303670e-09 -2.92566857e-09] [ 5.65362247e-10 5.09303670e-09 -2.92566857e-09] [-5.65362247e-10 5.09303670e-09 2.92566857e-09] [ 2.92566857e-09 5.65362247e-10 -5.09303670e-09] [-2.92566857e-09 -5.65362247e-10 -5.09303670e-09] [-2.92566857e-09 5.65362247e-10 5.09303670e-09] [ 2.92566857e-09 -5.65362247e-10 5.09303670e-09] [-5.09303670e-09 2.92566857e-09 5.65362247e-10] [-5.09303670e-09 -2.92566857e-09 -5.65362247e-10] [ 5.09303670e-09 -2.92566857e-09 5.65362247e-10] [ 5.09303670e-09 2.92566857e-09 -5.65362247e-10] [ 5.65362247e-10 -5.09303670e-09 2.92566857e-09] [-5.65362247e-10 -5.09303670e-09 -2.92566857e-09] [ 5.65362247e-10 5.09303670e-09 -2.92566857e-09] [-5.65362247e-10 5.09303670e-09 2.92566857e-09] [ 2.92566857e-09 5.65362247e-10 -5.09303670e-09] [-2.92566857e-09 -5.65362247e-10 -5.09303670e-09] [-2.92566857e-09 5.65362247e-10 5.09303670e-09] [ 2.92566857e-09 -5.65362247e-10 5.09303670e-09] [-5.09303670e-09 2.92566857e-09 5.65362247e-10] [-5.09303670e-09 -2.92566857e-09 -5.65362247e-10] [ 5.09303670e-09 -2.92566857e-09 5.65362247e-10] [ 5.09303670e-09 2.92566857e-09 -5.65362247e-10] [ 5.65362247e-10 -5.09303670e-09 2.92566857e-09] [-5.65362247e-10 -5.09303670e-09 -2.92566857e-09] [ 5.65362247e-10 5.09303670e-09 -2.92566857e-09] [-5.65362247e-10 5.09303670e-09 2.92566857e-09]] stress = [ 1.03204158e-11 1.03204158e-11 1.03204158e-11 0.00000000e+00 0.00000000e+00 -4.73190424e-33] energy per atom = -6.974631145695226 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0