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 16:45:41 -1199.373410 4.1341 BFGS: 1 16:45:42 -1221.472266 3.9296 BFGS: 2 16:45:43 -1247.350939 2.8819 BFGS: 3 16:45:44 -1266.170980 2.1683 BFGS: 4 16:45:45 -1279.900322 1.5534 BFGS: 5 16:45:47 -1289.239660 1.0152 BFGS: 6 16:45:49 -1294.670245 0.5312 BFGS: 7 16:45:51 -1296.567241 0.0960 BFGS: 8 16:45:52 -1296.588842 0.0592 BFGS: 9 16:45:54 -1296.589751 0.0124 BFGS: 10 16:45:56 -1296.589965 0.0047 BFGS: 11 16:45:57 -1296.590002 0.0026 BFGS: 12 16:45:59 -1296.590011 0.0023 BFGS: 13 16:46:00 -1296.590035 0.0025 BFGS: 14 16:46:02 -1296.590051 0.0022 BFGS: 15 16:46:04 -1296.590058 0.0009 BFGS: 16 16:46:05 -1296.590058 0.0001 BFGS: 17 16:46:07 -1296.590058 0.0001 BFGS: 18 16:46:09 -1296.590058 0.0001 BFGS: 19 16:46:11 -1296.590059 0.0002 BFGS: 20 16:46:12 -1296.590059 0.0003 BFGS: 21 16:46:14 -1296.590059 0.0002 BFGS: 22 16:46:15 -1296.590059 0.0001 BFGS: 23 16:46:17 -1296.590059 0.0000 BFGS: 24 16:46:18 -1296.590059 0.0000 BFGS: 25 16:46:19 -1296.590059 0.0000 BFGS: 26 16:46:20 -1296.590059 0.0000 BFGS: 27 16:46:21 -1296.590059 0.0000 BFGS: 28 16:46:23 -1296.590059 0.0000 BFGS: 29 16:46:24 -1296.590059 0.0000 BFGS: 30 16:46:25 -1296.590059 0.0000 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