element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 15:21:19 -549.325617 0.778245 BFGS: 1 15:21:20 -549.690555 0.799892 BFGS: 2 15:21:21 -551.326000 0.961130 BFGS: 3 15:21:23 -553.157841 1.224836 BFGS: 4 15:21:25 -555.320204 1.431233 BFGS: 5 15:21:26 -557.669546 1.478823 BFGS: 6 15:21:28 -559.875646 1.255585 BFGS: 7 15:21:29 -561.653625 0.973303 BFGS: 8 15:21:33 -562.723689 0.525690 BFGS: 9 15:21:38 -562.906934 0.468467 BFGS: 10 15:21:42 -562.948313 0.467124 BFGS: 11 15:21:47 -563.073077 0.432090 BFGS: 12 15:21:50 -563.090612 0.415888 BFGS: 13 15:21:53 -563.122039 0.383161 BFGS: 14 15:21:55 -563.159600 0.353853 BFGS: 15 15:21:57 -563.201207 0.334144 BFGS: 16 15:22:00 -563.244451 0.312146 BFGS: 17 15:22:02 -563.289763 0.290654 BFGS: 18 15:22:04 -563.336067 0.270993 BFGS: 19 15:22:07 -563.382064 0.251844 BFGS: 20 15:22:10 -563.427536 0.235398 BFGS: 21 15:22:12 -563.471443 0.218797 BFGS: 22 15:22:14 -563.514169 0.201858 BFGS: 23 15:22:16 -563.554969 0.180760 BFGS: 24 15:22:19 -563.595799 0.172245 BFGS: 25 15:22:23 -563.632763 0.156428 BFGS: 26 15:22:26 -563.668054 0.140671 BFGS: 27 15:22:29 -563.701439 0.126837 BFGS: 28 15:22:31 -563.732408 0.113562 BFGS: 29 15:22:34 -563.760723 0.098721 BFGS: 30 15:22:37 -563.786546 0.084836 BFGS: 31 15:22:38 -563.809568 0.076164 BFGS: 32 15:22:40 -563.829431 0.066710 BFGS: 33 15:22:42 -563.846055 0.056359 BFGS: 34 15:22:44 -563.859313 0.045013 BFGS: 35 15:22:47 -563.868954 0.032063 BFGS: 36 15:22:49 -563.874244 0.017175 BFGS: 37 15:22:52 -563.875237 0.007417 BFGS: 38 15:22:54 -563.875345 0.005130 BFGS: 39 15:22:57 -563.875456 0.002217 BFGS: 40 15:22:59 -563.875473 0.001788 BFGS: 41 15:23:01 -563.875478 0.000806 BFGS: 42 15:23:03 -563.875479 0.000196 BFGS: 43 15:23:06 -563.875479 0.000022 BFGS: 44 15:23:09 -563.875479 0.000003 BFGS: 45 15:23:11 -563.875479 0.000000 BFGS: 46 15:23:12 -563.875479 0.000000 BFGS: 47 15:23:14 -563.875479 0.000000 Minimization converged after 47 steps. Maximum force component: 4.5918329106998385e-10 eV/Angstrom Maximum stress component: 1.4814888651010512e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.14073221e-33 1.47316303e-33 0.00000000e+00] [8.00815769e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.04381290e-01 9.04381290e-01 9.04381290e-01] [9.56187103e-02 5.95618710e-01 4.04381290e-01] [5.95618710e-01 4.04381290e-01 9.56187103e-02] [4.04381290e-01 9.56187103e-02 5.95618710e-01] [6.54381290e-01 1.54381290e-01 8.45618710e-01] [3.45618710e-01 3.45618710e-01 3.45618710e-01] [1.54381290e-01 8.45618710e-01 6.54381290e-01] [8.45618710e-01 6.54381290e-01 1.54381290e-01] [1.54381290e-01 6.54381290e-01 8.45618710e-01] [6.54381290e-01 8.45618710e-01 1.54381290e-01] [8.45618710e-01 1.54381290e-01 6.54381290e-01] [5.95618710e-01 9.56187103e-02 4.04381290e-01] [9.56187103e-02 4.04381290e-01 5.95618710e-01] [4.04381290e-01 5.95618710e-01 9.56187103e-02] [9.04381290e-01 4.04381290e-01 4.04381290e-01] [9.56187103e-02 9.56187103e-02 9.04381290e-01] [5.95618710e-01 9.04381290e-01 5.95618710e-01] [6.54381290e-01 6.54381290e-01 3.45618710e-01] [3.45618710e-01 8.45618710e-01 8.45618710e-01] [1.54381290e-01 3.45618710e-01 1.54381290e-01] [1.54381290e-01 1.54381290e-01 3.45618710e-01] [6.54381290e-01 3.45618710e-01 6.54381290e-01] [5.95618710e-01 5.95618710e-01 9.04381290e-01] [9.56187103e-02 9.04381290e-01 9.56187103e-02] [4.04381290e-01 9.04381290e-01 4.04381290e-01] [9.04381290e-01 9.56187103e-02 9.56187103e-02] [8.45618710e-01 3.45618710e-01 8.45618710e-01] [3.45618710e-01 6.54381290e-01 6.54381290e-01] [3.45618710e-01 1.54381290e-01 1.54381290e-01] [9.04381290e-01 5.95618710e-01 5.95618710e-01] [4.04381290e-01 4.04381290e-01 9.04381290e-01] [8.45618710e-01 8.45618710e-01 3.45618710e-01] [4.40078332e-01 4.40078332e-01 2.56684760e-01] [5.59921668e-01 5.99216676e-02 7.56684760e-01] [5.99216676e-02 9.40078332e-01 7.43315240e-01] [9.40078332e-01 5.59921668e-01 2.43315240e-01] [2.56684760e-01 4.40078332e-01 4.40078332e-01] [7.56684760e-01 5.59921668e-01 5.99216676e-02] [7.43315240e-01 5.99216676e-02 9.40078332e-01] [2.43315240e-01 9.40078332e-01 5.59921668e-01] [4.40078332e-01 2.56684760e-01 4.40078332e-01] [5.99216676e-02 7.56684760e-01 5.59921668e-01] [9.40078332e-01 7.43315240e-01 5.99216676e-02] [5.59921668e-01 2.43315240e-01 9.40078332e-01] [1.90078332e-01 6.90078332e-01 4.93315240e-01] [8.09921668e-01 8.09921668e-01 9.93315240e-01] [6.90078332e-01 3.09921668e-01 6.68475959e-03] [3.09921668e-01 1.90078332e-01 5.06684760e-01] [1.90078332e-01 5.06684760e-01 3.09921668e-01] [3.09921668e-01 6.68475959e-03 6.90078332e-01] [8.09921668e-01 9.93315240e-01 8.09921668e-01] [6.90078332e-01 4.93315240e-01 1.90078332e-01] [6.68475959e-03 6.90078332e-01 3.09921668e-01] [5.06684760e-01 3.09921668e-01 1.90078332e-01] [4.93315240e-01 1.90078332e-01 6.90078332e-01] [9.93315240e-01 8.09921668e-01 8.09921668e-01] [6.90078332e-01 1.90078332e-01 4.93315240e-01] [1.90078332e-01 3.09921668e-01 5.06684760e-01] [3.09921668e-01 6.90078332e-01 6.68475959e-03] [4.93315240e-01 6.90078332e-01 1.90078332e-01] [5.06684760e-01 1.90078332e-01 3.09921668e-01] [6.68475959e-03 3.09921668e-01 6.90078332e-01] [1.90078332e-01 4.93315240e-01 6.90078332e-01] [3.09921668e-01 5.06684760e-01 1.90078332e-01] [6.90078332e-01 6.68475959e-03 3.09921668e-01] [5.99216676e-02 5.59921668e-01 7.56684760e-01] [5.59921668e-01 9.40078332e-01 2.43315240e-01] [9.40078332e-01 5.99216676e-02 7.43315240e-01] [5.99216676e-02 7.43315240e-01 9.40078332e-01] [9.40078332e-01 2.43315240e-01 5.59921668e-01] [5.59921668e-01 7.56684760e-01 5.99216676e-02] [2.43315240e-01 5.59921668e-01 9.40078332e-01] [7.43315240e-01 9.40078332e-01 5.99216676e-02] [7.56684760e-01 5.99216676e-02 5.59921668e-01] [4.40078332e-01 9.40078332e-01 7.56684760e-01] [5.59921668e-01 5.59921668e-01 2.56684760e-01] [5.99216676e-02 4.40078332e-01 2.43315240e-01] [2.56684760e-01 9.40078332e-01 9.40078332e-01] [7.43315240e-01 5.59921668e-01 4.40078332e-01] [2.43315240e-01 4.40078332e-01 5.99216676e-02] [4.40078332e-01 7.56684760e-01 9.40078332e-01] [5.99216676e-02 2.56684760e-01 5.99216676e-02] [5.59921668e-01 7.43315240e-01 4.40078332e-01] [1.90078332e-01 1.90078332e-01 9.93315240e-01] [8.09921668e-01 3.09921668e-01 4.93315240e-01] [6.90078332e-01 8.09921668e-01 5.06684760e-01] [1.90078332e-01 6.68475959e-03 8.09921668e-01] [8.09921668e-01 4.93315240e-01 3.09921668e-01] [6.90078332e-01 9.93315240e-01 6.90078332e-01] [6.68475959e-03 1.90078332e-01 8.09921668e-01] [5.06684760e-01 8.09921668e-01 6.90078332e-01] [9.93315240e-01 3.09921668e-01 3.09921668e-01] [6.90078332e-01 6.90078332e-01 9.93315240e-01] [1.90078332e-01 8.09921668e-01 6.68475959e-03] [5.06684760e-01 6.90078332e-01 8.09921668e-01] [6.68475959e-03 8.09921668e-01 1.90078332e-01] [1.90078332e-01 9.93315240e-01 1.90078332e-01] [6.90078332e-01 5.06684760e-01 8.09921668e-01] [5.99216676e-02 5.99216676e-02 2.56684760e-01] [5.59921668e-01 4.40078332e-01 7.43315240e-01] [5.99216676e-02 2.43315240e-01 4.40078332e-01] [5.59921668e-01 2.56684760e-01 5.59921668e-01] [2.43315240e-01 5.99216676e-02 4.40078332e-01] [7.43315240e-01 4.40078332e-01 5.59921668e-01] [9.40078332e-01 4.40078332e-01 7.56684760e-01] [4.40078332e-01 5.59921668e-01 7.43315240e-01] [7.56684760e-01 4.40078332e-01 9.40078332e-01] [2.56684760e-01 5.59921668e-01 5.59921668e-01] [9.40078332e-01 2.56684760e-01 9.40078332e-01] [4.40078332e-01 7.43315240e-01 5.59921668e-01] [3.09921668e-01 8.09921668e-01 4.93315240e-01] [8.09921668e-01 1.90078332e-01 6.68475959e-03] [8.09921668e-01 6.68475959e-03 1.90078332e-01] [3.09921668e-01 9.93315240e-01 3.09921668e-01] [9.93315240e-01 1.90078332e-01 1.90078332e-01] [4.93315240e-01 8.09921668e-01 3.09921668e-01] [8.09921668e-01 6.90078332e-01 5.06684760e-01] [9.93315240e-01 6.90078332e-01 6.90078332e-01] [8.09921668e-01 5.06684760e-01 6.90078332e-01] [4.40078332e-01 5.99216676e-02 2.43315240e-01] [4.40078332e-01 2.43315240e-01 5.99216676e-02] [2.56684760e-01 5.99216676e-02 5.99216676e-02] [9.40078332e-01 9.40078332e-01 2.56684760e-01] [7.56684760e-01 9.40078332e-01 4.40078332e-01] [9.40078332e-01 7.56684760e-01 4.40078332e-01] [3.09921668e-01 3.09921668e-01 9.93315240e-01] [3.09921668e-01 4.93315240e-01 8.09921668e-01] [4.93315240e-01 3.09921668e-01 8.09921668e-01]] cellpar = Cell([[14.574328986310867, 5.91656330244532e-33, -2.482507986068925e-32], [-3.2606610516305277e-32, 14.574328986310867, -1.4386364450873957e-17], [-5.953879038946282e-34, -1.4386364450873942e-17, 14.574328986310867]]) forces = [[ 2.69463711e-31 -1.49702062e-32 -3.89225361e-31] [-2.39523299e-31 8.98212372e-32 1.49702062e-32] [ 3.59284949e-31 1.19761650e-31 1.49702062e-31] [ 2.99404124e-32 -2.39523299e-31 -2.17067990e-31] [-1.94612681e-31 2.09582887e-31 -1.49702062e-31] [-1.79642474e-31 3.36829639e-32 -1.77771199e-31] [-2.99404124e-31 -2.39523299e-31 -2.54493505e-31] [-2.99404124e-32 -1.49702062e-31 -1.49702062e-32] [ 3.44809202e-10 3.44809202e-10 3.44809202e-10] [-3.44809202e-10 -3.44809202e-10 3.44809202e-10] [-3.44809202e-10 3.44809202e-10 -3.44809202e-10] [ 3.44809202e-10 -3.44809202e-10 -3.44809202e-10] [ 3.44809202e-10 3.44809202e-10 -3.44809202e-10] [-3.44809202e-10 -3.44809202e-10 -3.44809202e-10] [ 3.44809202e-10 -3.44809202e-10 3.44809202e-10] [-3.44809202e-10 3.44809202e-10 3.44809202e-10] [ 3.44809202e-10 3.44809202e-10 -3.44809202e-10] [ 3.44809202e-10 -3.44809202e-10 3.44809202e-10] [-3.44809202e-10 3.44809202e-10 3.44809202e-10] [-3.44809202e-10 -3.44809202e-10 3.44809202e-10] [-3.44809202e-10 3.44809202e-10 -3.44809202e-10] [ 3.44809202e-10 -3.44809202e-10 -3.44809202e-10] [ 3.44809202e-10 3.44809202e-10 3.44809202e-10] [-3.44809202e-10 -3.44809202e-10 3.44809202e-10] [-3.44809202e-10 3.44809202e-10 -3.44809202e-10] [ 3.44809202e-10 3.44809202e-10 -3.44809202e-10] [-3.44809202e-10 -3.44809202e-10 -3.44809202e-10] [ 3.44809202e-10 -3.44809202e-10 3.44809202e-10] [ 3.44809202e-10 3.44809202e-10 -3.44809202e-10] [ 3.44809202e-10 -3.44809202e-10 3.44809202e-10] [-3.44809202e-10 -3.44809202e-10 3.44809202e-10] [-3.44809202e-10 3.44809202e-10 -3.44809202e-10] [ 3.44809202e-10 3.44809202e-10 3.44809202e-10] [ 3.44809202e-10 -3.44809202e-10 -3.44809202e-10] [-3.44809202e-10 -3.44809202e-10 -3.44809202e-10] [-3.44809202e-10 3.44809202e-10 3.44809202e-10] [-3.44809202e-10 3.44809202e-10 3.44809202e-10] [ 3.44809202e-10 -3.44809202e-10 -3.44809202e-10] [ 3.44809202e-10 3.44809202e-10 3.44809202e-10] [-3.44809202e-10 -3.44809202e-10 -3.44809202e-10] [ 4.59183291e-10 4.59183291e-10 -6.76062638e-11] [-4.59183291e-10 -4.59183291e-10 -6.76062638e-11] [-4.59183291e-10 4.59183291e-10 6.76062638e-11] [ 4.59183291e-10 -4.59183291e-10 6.76062638e-11] [-6.76062638e-11 4.59183291e-10 4.59183291e-10] [-6.76062638e-11 -4.59183291e-10 -4.59183291e-10] [ 6.76062638e-11 -4.59183291e-10 4.59183291e-10] [ 6.76062638e-11 4.59183291e-10 -4.59183291e-10] [ 4.59183291e-10 -6.76062638e-11 4.59183291e-10] [-4.59183291e-10 -6.76062638e-11 -4.59183291e-10] [ 4.59183291e-10 6.76062638e-11 -4.59183291e-10] [-4.59183291e-10 6.76062638e-11 4.59183291e-10] [ 4.59183291e-10 4.59183291e-10 6.76062638e-11] [-4.59183291e-10 -4.59183291e-10 6.76062638e-11] [ 4.59183291e-10 -4.59183291e-10 -6.76062638e-11] [-4.59183291e-10 4.59183291e-10 -6.76062638e-11] [ 4.59183291e-10 -6.76062638e-11 -4.59183291e-10] [-4.59183291e-10 -6.76062638e-11 4.59183291e-10] [-4.59183291e-10 6.76062638e-11 -4.59183291e-10] [ 4.59183291e-10 6.76062638e-11 4.59183291e-10] [-6.76062638e-11 4.59183291e-10 -4.59183291e-10] [-6.76062638e-11 -4.59183291e-10 4.59183291e-10] [ 6.76062638e-11 4.59183291e-10 4.59183291e-10] [ 6.76062638e-11 -4.59183291e-10 -4.59183291e-10] [ 4.59183291e-10 4.59183291e-10 6.76062638e-11] [ 4.59183291e-10 -4.59183291e-10 -6.76062638e-11] [-4.59183291e-10 4.59183291e-10 -6.76062638e-11] [ 6.76062638e-11 4.59183291e-10 4.59183291e-10] [-6.76062638e-11 4.59183291e-10 -4.59183291e-10] [-6.76062638e-11 -4.59183291e-10 4.59183291e-10] [ 4.59183291e-10 6.76062638e-11 4.59183291e-10] [-4.59183291e-10 -6.76062638e-11 4.59183291e-10] [ 4.59183291e-10 -6.76062638e-11 -4.59183291e-10] [-4.59183291e-10 -4.59183291e-10 -6.76062638e-11] [-4.59183291e-10 4.59183291e-10 6.76062638e-11] [ 4.59183291e-10 -4.59183291e-10 6.76062638e-11] [-4.59183291e-10 6.76062638e-11 4.59183291e-10] [ 4.59183291e-10 6.76062638e-11 -4.59183291e-10] [-4.59183291e-10 -6.76062638e-11 -4.59183291e-10] [ 6.76062638e-11 -4.59183291e-10 4.59183291e-10] [ 6.76062638e-11 4.59183291e-10 -4.59183291e-10] [-6.76062638e-11 -4.59183291e-10 -4.59183291e-10] [ 4.59183291e-10 4.59183291e-10 -6.76062638e-11] [-4.59183291e-10 -4.59183291e-10 -6.76062638e-11] [-4.59183291e-10 4.59183291e-10 6.76062638e-11] [-6.76062638e-11 4.59183291e-10 4.59183291e-10] [ 6.76062638e-11 -4.59183291e-10 4.59183291e-10] [ 6.76062638e-11 4.59183291e-10 -4.59183291e-10] [ 4.59183291e-10 -6.76062638e-11 4.59183291e-10] [-4.59183291e-10 -6.76062638e-11 -4.59183291e-10] [-4.59183291e-10 6.76062638e-11 4.59183291e-10] [ 4.59183291e-10 4.59183291e-10 6.76062638e-11] [-4.59183291e-10 -4.59183291e-10 6.76062638e-11] [ 4.59183291e-10 -4.59183291e-10 -6.76062638e-11] [ 4.59183291e-10 -6.76062638e-11 -4.59183291e-10] [-4.59183291e-10 6.76062638e-11 -4.59183291e-10] [ 4.59183291e-10 6.76062638e-11 4.59183291e-10] [-6.76062638e-11 4.59183291e-10 -4.59183291e-10] [-6.76062638e-11 -4.59183291e-10 4.59183291e-10] [ 6.76062638e-11 -4.59183291e-10 -4.59183291e-10] [ 4.59183291e-10 4.59183291e-10 6.76062638e-11] [ 4.59183291e-10 -4.59183291e-10 -6.76062638e-11] [-6.76062638e-11 4.59183291e-10 -4.59183291e-10] [-6.76062638e-11 -4.59183291e-10 4.59183291e-10] [ 4.59183291e-10 6.76062638e-11 4.59183291e-10] [ 4.59183291e-10 -6.76062638e-11 -4.59183291e-10] [-4.59183291e-10 -4.59183291e-10 -6.76062638e-11] [-4.59183291e-10 4.59183291e-10 6.76062638e-11] [-4.59183291e-10 6.76062638e-11 4.59183291e-10] [-4.59183291e-10 -6.76062638e-11 -4.59183291e-10] [ 6.76062638e-11 -4.59183291e-10 4.59183291e-10] [ 6.76062638e-11 4.59183291e-10 -4.59183291e-10] [ 4.59183291e-10 4.59183291e-10 -6.76062638e-11] [ 4.59183291e-10 -4.59183291e-10 6.76062638e-11] [-6.76062638e-11 4.59183291e-10 4.59183291e-10] [-6.76062638e-11 -4.59183291e-10 -4.59183291e-10] [ 4.59183291e-10 -6.76062638e-11 4.59183291e-10] [ 4.59183291e-10 6.76062638e-11 -4.59183291e-10] [-4.59183291e-10 -4.59183291e-10 6.76062638e-11] [-4.59183291e-10 4.59183291e-10 -6.76062638e-11] [-4.59183291e-10 -6.76062638e-11 4.59183291e-10] [-4.59183291e-10 6.76062638e-11 -4.59183291e-10] [ 6.76062638e-11 4.59183291e-10 4.59183291e-10] [ 6.76062638e-11 -4.59183291e-10 -4.59183291e-10] [-4.59183291e-10 4.59183291e-10 -6.76062638e-11] [ 6.76062638e-11 4.59183291e-10 4.59183291e-10] [-4.59183291e-10 -6.76062638e-11 4.59183291e-10] [ 4.59183291e-10 -4.59183291e-10 6.76062638e-11] [ 4.59183291e-10 6.76062638e-11 -4.59183291e-10] [-6.76062638e-11 -4.59183291e-10 -4.59183291e-10] [ 4.59183291e-10 4.59183291e-10 -6.76062638e-11] [-6.76062638e-11 4.59183291e-10 4.59183291e-10] [ 4.59183291e-10 -6.76062638e-11 4.59183291e-10] [-4.59183291e-10 -4.59183291e-10 6.76062638e-11] [-4.59183291e-10 6.76062638e-11 -4.59183291e-10] [ 6.76062638e-11 -4.59183291e-10 -4.59183291e-10]] stress = [-1.48148887e-11 -1.48148887e-11 -1.48148887e-11 6.12655933e-27 -3.82077163e-60 6.63526657e-61] energy per atom = -4.1461432264437965 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0