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_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 15:00:54 -1199.373410 4.134093 BFGS: 1 15:00:55 -1221.472266 3.929590 BFGS: 2 15:00:56 -1247.350939 2.881869 BFGS: 3 15:00:58 -1266.170980 2.168305 BFGS: 4 15:00:59 -1279.900322 1.553439 BFGS: 5 15:01:00 -1289.239660 1.015244 BFGS: 6 15:01:02 -1294.670245 0.531214 BFGS: 7 15:01:02 -1296.567241 0.096015 BFGS: 8 15:01:03 -1296.588842 0.059213 BFGS: 9 15:01:05 -1296.589751 0.012360 BFGS: 10 15:01:06 -1296.589965 0.004669 BFGS: 11 15:01:07 -1296.590002 0.002631 BFGS: 12 15:01:09 -1296.590011 0.002312 BFGS: 13 15:01:10 -1296.590035 0.002516 BFGS: 14 15:01:11 -1296.590051 0.002184 BFGS: 15 15:01:12 -1296.590058 0.000861 BFGS: 16 15:01:13 -1296.590058 0.000148 BFGS: 17 15:01:14 -1296.590058 0.000108 BFGS: 18 15:01:16 -1296.590058 0.000126 BFGS: 19 15:01:17 -1296.590059 0.000213 BFGS: 20 15:01:18 -1296.590059 0.000271 BFGS: 21 15:01:19 -1296.590059 0.000193 BFGS: 22 15:01:21 -1296.590059 0.000060 BFGS: 23 15:01:22 -1296.590059 0.000010 BFGS: 24 15:01:22 -1296.590059 0.000005 BFGS: 25 15:01:23 -1296.590059 0.000005 BFGS: 26 15:01:24 -1296.590059 0.000002 BFGS: 27 15:01:25 -1296.590059 0.000001 BFGS: 28 15:01:26 -1296.590059 0.000000 BFGS: 29 15:01:27 -1296.590059 0.000000 BFGS: 30 15:01:29 -1296.590059 0.000000 Minimization converged after 30 steps. Maximum force component: 1.3691498778906777e-09 eV/Angstrom Maximum stress component: 1.0327725708189242e-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 = [[4.25850138e-36 5.21307812e-02 7.47737142e-01] [7.49807294e-37 9.47869219e-01 7.47737142e-01] [0.00000000e+00 5.21307812e-02 2.52262858e-01] [0.00000000e+00 9.47869219e-01 2.52262858e-01] [7.47737142e-01 1.00000000e+00 5.21307812e-02] [7.47737142e-01 1.00000000e+00 9.47869219e-01] [2.52262858e-01 1.00000000e+00 5.21307812e-02] [2.52262858e-01 1.00000000e+00 9.47869219e-01] [5.21307812e-02 7.47737142e-01 2.50582356e-36] [9.47869219e-01 7.47737142e-01 5.06228614e-37] [5.21307812e-02 2.52262858e-01 0.00000000e+00] [9.47869219e-01 2.52262858e-01 0.00000000e+00] [0.00000000e+00 5.52130781e-01 2.47737142e-01] [0.00000000e+00 4.47869219e-01 2.47737142e-01] [7.72578537e-36 5.52130781e-01 7.52262858e-01] [6.53959555e-36 4.47869219e-01 7.52262858e-01] [7.47737142e-01 5.00000000e-01 5.52130781e-01] [7.47737142e-01 5.00000000e-01 4.47869219e-01] [2.52262858e-01 5.00000000e-01 5.52130781e-01] [2.52262858e-01 5.00000000e-01 4.47869219e-01] [5.21307812e-02 2.47737142e-01 5.00000000e-01] [9.47869219e-01 2.47737142e-01 5.00000000e-01] [5.21307812e-02 7.52262858e-01 5.00000000e-01] [9.47869219e-01 7.52262858e-01 5.00000000e-01] [5.00000000e-01 5.21307812e-02 2.47737142e-01] [5.00000000e-01 9.47869219e-01 2.47737142e-01] [5.00000000e-01 5.21307812e-02 7.52262858e-01] [5.00000000e-01 9.47869219e-01 7.52262858e-01] [2.47737142e-01 1.00000000e+00 5.52130781e-01] [2.47737142e-01 1.00000000e+00 4.47869219e-01] [7.52262858e-01 1.00000000e+00 5.52130781e-01] [7.52262858e-01 1.00000000e+00 4.47869219e-01] [5.52130781e-01 7.47737142e-01 5.00000000e-01] [4.47869219e-01 7.47737142e-01 5.00000000e-01] [5.52130781e-01 2.52262858e-01 5.00000000e-01] [4.47869219e-01 2.52262858e-01 5.00000000e-01] [5.00000000e-01 5.52130781e-01 7.47737142e-01] [5.00000000e-01 4.47869219e-01 7.47737142e-01] [5.00000000e-01 5.52130781e-01 2.52262858e-01] [5.00000000e-01 4.47869219e-01 2.52262858e-01] [2.47737142e-01 5.00000000e-01 5.21307812e-02] [2.47737142e-01 5.00000000e-01 9.47869219e-01] [7.52262858e-01 5.00000000e-01 5.21307812e-02] [7.52262858e-01 5.00000000e-01 9.47869219e-01] [5.52130781e-01 2.47737142e-01 2.76143215e-36] [4.47869219e-01 2.47737142e-01 9.98017550e-37] [5.52130781e-01 7.52262858e-01 0.00000000e+00] [4.47869219e-01 7.52262858e-01 0.00000000e+00] [6.04018901e-01 7.79805764e-01 5.83956741e-01] [3.95981099e-01 2.20194236e-01 5.83956741e-01] [3.95981099e-01 7.79805764e-01 4.16043259e-01] [6.04018901e-01 2.20194236e-01 4.16043259e-01] [5.83956741e-01 6.04018901e-01 7.79805764e-01] [5.83956741e-01 3.95981099e-01 2.20194236e-01] [4.16043259e-01 3.95981099e-01 7.79805764e-01] [4.16043259e-01 6.04018901e-01 2.20194236e-01] [7.79805764e-01 5.83956741e-01 6.04018901e-01] [2.20194236e-01 5.83956741e-01 3.95981099e-01] [7.79805764e-01 4.16043259e-01 3.95981099e-01] [2.20194236e-01 4.16043259e-01 6.04018901e-01] [6.04018901e-01 2.79805764e-01 8.39567410e-02] [3.95981099e-01 7.20194236e-01 8.39567410e-02] [3.95981099e-01 2.79805764e-01 9.16043259e-01] [6.04018901e-01 7.20194236e-01 9.16043259e-01] [5.83956741e-01 1.04018901e-01 2.79805764e-01] [5.83956741e-01 8.95981099e-01 7.20194236e-01] [4.16043259e-01 8.95981099e-01 2.79805764e-01] [4.16043259e-01 1.04018901e-01 7.20194236e-01] [7.79805764e-01 8.39567410e-02 1.04018901e-01] [2.20194236e-01 8.39567410e-02 8.95981099e-01] [7.79805764e-01 9.16043259e-01 8.95981099e-01] [2.20194236e-01 9.16043259e-01 1.04018901e-01] [1.04018901e-01 7.79805764e-01 8.39567410e-02] [8.95981099e-01 2.20194236e-01 8.39567410e-02] [8.95981099e-01 7.79805764e-01 9.16043259e-01] [1.04018901e-01 2.20194236e-01 9.16043259e-01] [8.39567410e-02 6.04018901e-01 2.79805764e-01] [8.39567410e-02 3.95981099e-01 7.20194236e-01] [9.16043259e-01 3.95981099e-01 2.79805764e-01] [9.16043259e-01 6.04018901e-01 7.20194236e-01] [2.79805764e-01 5.83956741e-01 1.04018901e-01] [7.20194236e-01 5.83956741e-01 8.95981099e-01] [2.79805764e-01 4.16043259e-01 8.95981099e-01] [7.20194236e-01 4.16043259e-01 1.04018901e-01] [1.04018901e-01 2.79805764e-01 5.83956741e-01] [8.95981099e-01 7.20194236e-01 5.83956741e-01] [8.95981099e-01 2.79805764e-01 4.16043259e-01] [1.04018901e-01 7.20194236e-01 4.16043259e-01] [8.39567410e-02 1.04018901e-01 7.79805764e-01] [8.39567410e-02 8.95981099e-01 2.20194236e-01] [9.16043259e-01 8.95981099e-01 7.79805764e-01] [9.16043259e-01 1.04018901e-01 2.20194236e-01] [2.79805764e-01 8.39567410e-02 6.04018901e-01] [7.20194236e-01 8.39567410e-02 3.95981099e-01] [2.79805764e-01 9.16043259e-01 3.95981099e-01] [7.20194236e-01 9.16043259e-01 6.04018901e-01] [3.95981099e-01 2.20194236e-01 4.16043259e-01] [6.04018901e-01 7.79805764e-01 4.16043259e-01] [6.04018901e-01 2.20194236e-01 5.83956741e-01] [3.95981099e-01 7.79805764e-01 5.83956741e-01] [4.16043259e-01 3.95981099e-01 2.20194236e-01] [4.16043259e-01 6.04018901e-01 7.79805764e-01] [5.83956741e-01 6.04018901e-01 2.20194236e-01] [5.83956741e-01 3.95981099e-01 7.79805764e-01] [2.20194236e-01 4.16043259e-01 3.95981099e-01] [7.79805764e-01 4.16043259e-01 6.04018901e-01] [2.20194236e-01 5.83956741e-01 6.04018901e-01] [7.79805764e-01 5.83956741e-01 3.95981099e-01] [3.95981099e-01 7.20194236e-01 9.16043259e-01] [6.04018901e-01 2.79805764e-01 9.16043259e-01] [6.04018901e-01 7.20194236e-01 8.39567410e-02] [3.95981099e-01 2.79805764e-01 8.39567410e-02] [4.16043259e-01 8.95981099e-01 7.20194236e-01] [4.16043259e-01 1.04018901e-01 2.79805764e-01] [5.83956741e-01 1.04018901e-01 7.20194236e-01] [5.83956741e-01 8.95981099e-01 2.79805764e-01] [2.20194236e-01 9.16043259e-01 8.95981099e-01] [7.79805764e-01 9.16043259e-01 1.04018901e-01] [2.20194236e-01 8.39567410e-02 1.04018901e-01] [7.79805764e-01 8.39567410e-02 8.95981099e-01] [8.95981099e-01 2.20194236e-01 9.16043259e-01] [1.04018901e-01 7.79805764e-01 9.16043259e-01] [1.04018901e-01 2.20194236e-01 8.39567410e-02] [8.95981099e-01 7.79805764e-01 8.39567410e-02] [9.16043259e-01 3.95981099e-01 7.20194236e-01] [9.16043259e-01 6.04018901e-01 2.79805764e-01] [8.39567410e-02 6.04018901e-01 7.20194236e-01] [8.39567410e-02 3.95981099e-01 2.79805764e-01] [7.20194236e-01 4.16043259e-01 8.95981099e-01] [2.79805764e-01 4.16043259e-01 1.04018901e-01] [7.20194236e-01 5.83956741e-01 1.04018901e-01] [2.79805764e-01 5.83956741e-01 8.95981099e-01] [8.95981099e-01 7.20194236e-01 4.16043259e-01] [1.04018901e-01 2.79805764e-01 4.16043259e-01] [1.04018901e-01 7.20194236e-01 5.83956741e-01] [8.95981099e-01 2.79805764e-01 5.83956741e-01] [9.16043259e-01 8.95981099e-01 2.20194236e-01] [9.16043259e-01 1.04018901e-01 7.79805764e-01] [8.39567410e-02 1.04018901e-01 2.20194236e-01] [8.39567410e-02 8.95981099e-01 7.79805764e-01] [7.20194236e-01 9.16043259e-01 3.95981099e-01] [2.79805764e-01 9.16043259e-01 6.04018901e-01] [7.20194236e-01 8.39567410e-02 6.04018901e-01] [2.79805764e-01 8.39567410e-02 3.95981099e-01] [6.87975642e-01 3.31693883e-01 5.18881195e-02] [3.12024358e-01 6.68306117e-01 5.18881195e-02] [3.12024358e-01 3.31693883e-01 9.48111880e-01] [6.87975642e-01 6.68306117e-01 9.48111880e-01] [5.18881195e-02 6.87975642e-01 3.31693883e-01] [5.18881195e-02 3.12024358e-01 6.68306117e-01] [9.48111880e-01 3.12024358e-01 3.31693883e-01] [9.48111880e-01 6.87975642e-01 6.68306117e-01] [3.31693883e-01 5.18881195e-02 6.87975642e-01] [6.68306117e-01 5.18881195e-02 3.12024358e-01] [3.31693883e-01 9.48111880e-01 3.12024358e-01] [6.68306117e-01 9.48111880e-01 6.87975642e-01] [6.87975642e-01 8.31693883e-01 5.51888120e-01] [3.12024358e-01 1.68306117e-01 5.51888120e-01] [3.12024358e-01 8.31693883e-01 4.48111880e-01] [6.87975642e-01 1.68306117e-01 4.48111880e-01] [5.18881195e-02 1.87975642e-01 8.31693883e-01] [5.18881195e-02 8.12024358e-01 1.68306117e-01] [9.48111880e-01 8.12024358e-01 8.31693883e-01] [9.48111880e-01 1.87975642e-01 1.68306117e-01] [3.31693883e-01 5.51888120e-01 1.87975642e-01] [6.68306117e-01 5.51888120e-01 8.12024358e-01] [3.31693883e-01 4.48111880e-01 8.12024358e-01] [6.68306117e-01 4.48111880e-01 1.87975642e-01] [1.87975642e-01 3.31693883e-01 5.51888120e-01] [8.12024358e-01 6.68306117e-01 5.51888120e-01] [8.12024358e-01 3.31693883e-01 4.48111880e-01] [1.87975642e-01 6.68306117e-01 4.48111880e-01] [5.51888120e-01 6.87975642e-01 8.31693883e-01] [5.51888120e-01 3.12024358e-01 1.68306117e-01] [4.48111880e-01 3.12024358e-01 8.31693883e-01] [4.48111880e-01 6.87975642e-01 1.68306117e-01] [8.31693883e-01 5.18881195e-02 1.87975642e-01] [1.68306117e-01 5.18881195e-02 8.12024358e-01] [8.31693883e-01 9.48111880e-01 8.12024358e-01] [1.68306117e-01 9.48111880e-01 1.87975642e-01] [1.87975642e-01 8.31693883e-01 5.18881195e-02] [8.12024358e-01 1.68306117e-01 5.18881195e-02] [8.12024358e-01 8.31693883e-01 9.48111880e-01] [1.87975642e-01 1.68306117e-01 9.48111880e-01] [5.51888120e-01 1.87975642e-01 3.31693883e-01] [5.51888120e-01 8.12024358e-01 6.68306117e-01] [4.48111880e-01 8.12024358e-01 3.31693883e-01] [4.48111880e-01 1.87975642e-01 6.68306117e-01] [8.31693883e-01 5.51888120e-01 6.87975642e-01] [1.68306117e-01 5.51888120e-01 3.12024358e-01] [8.31693883e-01 4.48111880e-01 3.12024358e-01] [1.68306117e-01 4.48111880e-01 6.87975642e-01] [3.12024358e-01 6.68306117e-01 9.48111880e-01] [6.87975642e-01 3.31693883e-01 9.48111880e-01] [6.87975642e-01 6.68306117e-01 5.18881195e-02] [3.12024358e-01 3.31693883e-01 5.18881195e-02] [9.48111880e-01 3.12024358e-01 6.68306117e-01] [9.48111880e-01 6.87975642e-01 3.31693883e-01] [5.18881195e-02 6.87975642e-01 6.68306117e-01] [5.18881195e-02 3.12024358e-01 3.31693883e-01] [6.68306117e-01 9.48111880e-01 3.12024358e-01] [3.31693883e-01 9.48111880e-01 6.87975642e-01] [6.68306117e-01 5.18881195e-02 6.87975642e-01] [3.31693883e-01 5.18881195e-02 3.12024358e-01] [3.12024358e-01 1.68306117e-01 4.48111880e-01] [6.87975642e-01 8.31693883e-01 4.48111880e-01] [6.87975642e-01 1.68306117e-01 5.51888120e-01] [3.12024358e-01 8.31693883e-01 5.51888120e-01] [9.48111880e-01 8.12024358e-01 1.68306117e-01] [9.48111880e-01 1.87975642e-01 8.31693883e-01] [5.18881195e-02 1.87975642e-01 1.68306117e-01] [5.18881195e-02 8.12024358e-01 8.31693883e-01] [6.68306117e-01 4.48111880e-01 8.12024358e-01] [3.31693883e-01 4.48111880e-01 1.87975642e-01] [6.68306117e-01 5.51888120e-01 1.87975642e-01] [3.31693883e-01 5.51888120e-01 8.12024358e-01] [8.12024358e-01 6.68306117e-01 4.48111880e-01] [1.87975642e-01 3.31693883e-01 4.48111880e-01] [1.87975642e-01 6.68306117e-01 5.51888120e-01] [8.12024358e-01 3.31693883e-01 5.51888120e-01] [4.48111880e-01 3.12024358e-01 1.68306117e-01] [4.48111880e-01 6.87975642e-01 8.31693883e-01] [5.51888120e-01 6.87975642e-01 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1.10115375e-09 1.66416324e-11] [-1.66416324e-11 -1.36914988e-09 -1.10115375e-09] [-1.66416324e-11 1.36914988e-09 1.10115375e-09] [ 1.66416324e-11 1.36914988e-09 -1.10115375e-09] [ 1.66416324e-11 -1.36914988e-09 1.10115375e-09] [-1.10115375e-09 -1.66416324e-11 -1.36914988e-09] [ 1.10115375e-09 -1.66416324e-11 1.36914988e-09] [-1.10115375e-09 1.66416324e-11 1.36914988e-09] [ 1.10115375e-09 1.66416324e-11 -1.36914988e-09] [ 1.36914988e-09 1.10115375e-09 1.66416324e-11] [-1.36914988e-09 -1.10115375e-09 1.66416324e-11] [-1.36914988e-09 1.10115375e-09 -1.66416324e-11] [ 1.36914988e-09 -1.10115375e-09 -1.66416324e-11] [ 1.66416324e-11 1.36914988e-09 1.10115375e-09] [ 1.66416324e-11 -1.36914988e-09 -1.10115375e-09] [-1.66416324e-11 -1.36914988e-09 1.10115375e-09] [-1.66416324e-11 1.36914988e-09 -1.10115375e-09] [ 1.10115375e-09 1.66416324e-11 1.36914988e-09] [-1.10115375e-09 1.66416324e-11 -1.36914988e-09] [ 1.10115375e-09 -1.66416324e-11 -1.36914988e-09] [-1.10115375e-09 -1.66416324e-11 1.36914988e-09] [ 1.36914988e-09 1.10115375e-09 1.66416324e-11] [-1.36914988e-09 -1.10115375e-09 1.66416324e-11] [-1.36914988e-09 1.10115375e-09 -1.66416324e-11] [ 1.36914988e-09 -1.10115375e-09 -1.66416324e-11] [ 1.66416324e-11 1.36914988e-09 1.10115375e-09] [ 1.66416324e-11 -1.36914988e-09 -1.10115375e-09] [-1.66416324e-11 -1.36914988e-09 1.10115375e-09] [-1.66416324e-11 1.36914988e-09 -1.10115375e-09] [ 1.10115375e-09 1.66416324e-11 1.36914988e-09] [-1.10115375e-09 1.66416324e-11 -1.36914988e-09] [ 1.10115375e-09 -1.66416324e-11 -1.36914988e-09] [-1.10115375e-09 -1.66416324e-11 1.36914988e-09] [ 1.36914988e-09 1.10115375e-09 1.66416324e-11] [-1.36914988e-09 -1.10115375e-09 1.66416324e-11] [-1.36914988e-09 1.10115375e-09 -1.66416324e-11] [ 1.36914988e-09 -1.10115375e-09 -1.66416324e-11] [ 1.66416324e-11 1.36914988e-09 1.10115375e-09] [ 1.66416324e-11 -1.36914988e-09 -1.10115375e-09] [-1.66416324e-11 -1.36914988e-09 1.10115375e-09] [-1.66416324e-11 1.36914988e-09 -1.10115375e-09] [ 1.10115375e-09 1.66416324e-11 1.36914988e-09] [-1.10115375e-09 1.66416324e-11 -1.36914988e-09] [ 1.10115375e-09 -1.66416324e-11 -1.36914988e-09] [-1.10115375e-09 -1.66416324e-11 1.36914988e-09] [ 1.36914988e-09 1.10115375e-09 1.66416324e-11] [-1.36914988e-09 -1.10115375e-09 1.66416324e-11] [-1.36914988e-09 1.10115375e-09 -1.66416324e-11] [ 1.36914988e-09 -1.10115375e-09 -1.66416324e-11] [ 1.66416324e-11 1.36914988e-09 1.10115375e-09] [ 1.66416324e-11 -1.36914988e-09 -1.10115375e-09] [-1.66416324e-11 -1.36914988e-09 1.10115375e-09] [-1.66416324e-11 1.36914988e-09 -1.10115375e-09] [ 1.10115375e-09 1.66416324e-11 1.36914988e-09] [-1.10115375e-09 1.66416324e-11 -1.36914988e-09] [ 1.10115375e-09 -1.66416324e-11 -1.36914988e-09] [-1.10115375e-09 -1.66416324e-11 1.36914988e-09]] stress = [ 1.03277257e-12 1.03277257e-12 1.03277257e-12 0.00000000e+00 0.00000000e+00 -2.95143870e-34] energy per atom = -5.402458579423257 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0