element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI144_206_2de_e Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0878', '0.99990998', '0.72753021', '0.37750788', '0.86225898', '0.36158481', '0.37345964', '0.7551385', '0.44472022'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.99990998 0. 0.25 ] [0.72753021 0. 0.25 ] [0.87750788 0.36225898 0.86158481] [0.37345964 0.7551385 0.44472022]] spacegroup = 206 cell = [[12.0878, 0, 0], [0, 12.0878, 0], [0, 0, 12.0878]] ========================================= Step Time Energy fmax BFGS: 0 14:56:15 -875.284297 6.2210 BFGS: 1 14:56:16 -895.483508 4.4340 BFGS: 2 14:56:16 -892.997615 6.4436 BFGS: 3 14:56:16 -903.897147 1.9656 BFGS: 4 14:56:17 -906.545063 2.2071 BFGS: 5 14:56:18 -908.866476 1.3464 BFGS: 6 14:56:18 -909.706075 1.0480 BFGS: 7 14:56:19 -910.039829 0.5714 BFGS: 8 14:56:19 -910.029331 2.0156 BFGS: 9 14:56:20 -910.168209 0.3096 BFGS: 10 14:56:20 -910.208775 0.3043 BFGS: 11 14:56:21 -910.266044 0.4591 BFGS: 12 14:56:22 -910.296614 0.5492 BFGS: 13 14:56:23 -910.337318 0.3308 BFGS: 14 14:56:24 -910.372634 0.3074 BFGS: 15 14:56:25 -910.388873 0.2941 BFGS: 16 14:56:25 -910.417164 0.2759 BFGS: 17 14:56:26 -910.450722 0.2625 BFGS: 18 14:56:26 -910.485813 0.2546 BFGS: 19 14:56:27 -910.521684 0.2496 BFGS: 20 14:56:28 -910.556527 0.2457 BFGS: 21 14:56:28 -910.589290 0.2413 BFGS: 22 14:56:29 -910.614767 0.2397 BFGS: 23 14:56:30 -910.647671 0.2280 BFGS: 24 14:56:30 -910.670871 0.2231 BFGS: 25 14:56:31 -910.702345 0.2088 BFGS: 26 14:56:32 -910.728719 0.1977 BFGS: 27 14:56:32 -910.754169 0.1859 BFGS: 28 14:56:33 -910.779012 0.1734 BFGS: 29 14:56:33 -910.803456 0.1603 BFGS: 30 14:56:33 -910.827537 0.1472 BFGS: 31 14:56:34 -910.851237 0.1436 BFGS: 32 14:56:34 -910.874479 0.1380 BFGS: 33 14:56:35 -910.897163 0.1304 BFGS: 34 14:56:36 -910.919170 0.1209 BFGS: 35 14:56:36 -910.940380 0.1099 BFGS: 36 14:56:37 -910.960675 0.0972 BFGS: 37 14:56:38 -910.979944 0.0846 BFGS: 38 14:56:39 -910.998088 0.0765 BFGS: 39 14:56:39 -911.015022 0.0683 BFGS: 40 14:56:41 -911.040249 0.0678 BFGS: 41 14:56:42 -911.054814 0.0712 BFGS: 42 14:56:43 -911.067940 0.0689 BFGS: 43 14:56:44 -911.079484 0.0563 BFGS: 44 14:56:45 -911.085530 0.0469 BFGS: 45 14:56:46 -911.079012 0.0892 BFGS: 46 14:56:47 -911.052953 0.2025 BFGS: 47 14:56:48 -911.084825 0.1152 BFGS: 48 14:56:49 -911.087297 0.1039 BFGS: 49 14:56:50 -911.098371 0.0404 BFGS: 50 14:56:51 -911.101634 0.0252 BFGS: 51 14:56:52 -911.107349 0.0189 BFGS: 52 14:56:53 -911.108459 0.0084 BFGS: 53 14:56:53 -911.108355 0.0023 BFGS: 54 14:56:54 -911.108154 0.0010 BFGS: 55 14:56:54 -911.108038 0.0004 BFGS: 56 14:56:55 -911.108019 0.0002 BFGS: 57 14:56:56 -911.108021 0.0001 BFGS: 58 14:56:56 -911.108024 0.0000 BFGS: 59 14:56:57 -911.108025 0.0000 BFGS: 60 14:56:57 -911.108025 0.0000 BFGS: 61 14:56:57 -911.108025 0.0000 BFGS: 62 14:56:58 -911.108025 0.0000 BFGS: 63 14:56:58 -911.108025 0.0000 BFGS: 64 14:56:59 -911.108025 0.0000 Minimization converged after 64 steps. Maximum force component: 2.859851878605887e-09 eV/Angstrom Maximum stress component: 1.872651385903163e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[3.60035961e-03 1.33276025e-33 2.50000000e-01] [4.96399640e-01 0.00000000e+00 7.50000000e-01] [9.96399640e-01 5.00000000e-01 2.50000000e-01] [5.03600360e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.60035961e-03 2.78692249e-33] [7.50000000e-01 4.96399640e-01 9.42167415e-34] [2.50000000e-01 9.96399640e-01 5.00000000e-01] [7.50000000e-01 5.03600360e-01 5.00000000e-01] [1.46954519e-16 2.50000000e-01 3.60035961e-03] [1.46954519e-16 7.50000000e-01 4.96399640e-01] [5.00000000e-01 2.50000000e-01 9.96399640e-01] [5.00000000e-01 7.50000000e-01 5.03600360e-01] [9.96399640e-01 0.00000000e+00 7.50000000e-01] [5.03600360e-01 4.02398576e-34 2.50000000e-01] [3.60035961e-03 5.00000000e-01 7.50000000e-01] [4.96399640e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 9.96399640e-01 0.00000000e+00] [2.50000000e-01 5.03600360e-01 0.00000000e+00] [7.50000000e-01 3.60035961e-03 5.00000000e-01] [2.50000000e-01 4.96399640e-01 5.00000000e-01] [1.46954519e-16 7.50000000e-01 9.96399640e-01] [1.46954519e-16 2.50000000e-01 5.03600360e-01] [5.00000000e-01 7.50000000e-01 3.60035961e-03] [5.00000000e-01 2.50000000e-01 4.96399640e-01] [7.21619999e-01 0.00000000e+00 2.50000000e-01] [7.78380001e-01 0.00000000e+00 7.50000000e-01] [2.78380001e-01 5.00000000e-01 2.50000000e-01] [2.21619999e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.21619999e-01 0.00000000e+00] [7.50000000e-01 7.78380001e-01 0.00000000e+00] [2.50000000e-01 2.78380001e-01 5.00000000e-01] [7.50000000e-01 2.21619999e-01 5.00000000e-01] [1.46954519e-16 2.50000000e-01 7.21619999e-01] [1.46954519e-16 7.50000000e-01 7.78380001e-01] [5.00000000e-01 2.50000000e-01 2.78380001e-01] [5.00000000e-01 7.50000000e-01 2.21619999e-01] [2.78380001e-01 1.24848277e-33 7.50000000e-01] [2.21619999e-01 2.74379909e-33 2.50000000e-01] [7.21619999e-01 5.00000000e-01 7.50000000e-01] [7.78380001e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.78380001e-01 1.44106803e-33] [2.50000000e-01 2.21619999e-01 8.02874018e-34] [7.50000000e-01 7.21619999e-01 5.00000000e-01] [2.50000000e-01 7.78380001e-01 5.00000000e-01] [1.46954519e-16 7.50000000e-01 2.78380001e-01] [1.46954519e-16 2.50000000e-01 2.21619999e-01] [5.00000000e-01 7.50000000e-01 7.21619999e-01] [5.00000000e-01 2.50000000e-01 7.78380001e-01] [8.87592150e-01 3.54544956e-01 8.58769468e-01] [6.12407850e-01 6.45455044e-01 3.58769468e-01] [1.12407850e-01 8.54544956e-01 6.41230532e-01] [3.87592150e-01 1.45455044e-01 1.41230532e-01] [8.58769468e-01 8.87592150e-01 3.54544956e-01] [3.58769468e-01 6.12407850e-01 6.45455044e-01] [6.41230532e-01 1.12407850e-01 8.54544956e-01] [1.41230532e-01 3.87592150e-01 1.45455044e-01] [3.54544956e-01 8.58769468e-01 8.87592150e-01] [6.45455044e-01 3.58769468e-01 6.12407850e-01] [8.54544956e-01 6.41230532e-01 1.12407850e-01] [1.45455044e-01 1.41230532e-01 3.87592150e-01] [3.87592150e-01 8.54544956e-01 3.58769468e-01] [1.12407850e-01 1.45455044e-01 8.58769468e-01] [6.12407850e-01 3.54544956e-01 1.41230532e-01] [8.87592150e-01 6.45455044e-01 6.41230532e-01] [3.58769468e-01 3.87592150e-01 8.54544956e-01] [8.58769468e-01 1.12407850e-01 1.45455044e-01] [1.41230532e-01 6.12407850e-01 3.54544956e-01] [6.41230532e-01 8.87592150e-01 6.45455044e-01] [8.54544956e-01 3.58769468e-01 3.87592150e-01] [1.45455044e-01 8.58769468e-01 1.12407850e-01] [3.54544956e-01 1.41230532e-01 6.12407850e-01] [6.45455044e-01 6.41230532e-01 8.87592150e-01] [1.12407850e-01 6.45455044e-01 1.41230532e-01] [3.87592150e-01 3.54544956e-01 6.41230532e-01] [8.87592150e-01 1.45455044e-01 3.58769468e-01] [6.12407850e-01 8.54544956e-01 8.58769468e-01] [1.41230532e-01 1.12407850e-01 6.45455044e-01] [6.41230532e-01 3.87592150e-01 3.54544956e-01] [3.58769468e-01 8.87592150e-01 1.45455044e-01] [8.58769468e-01 6.12407850e-01 8.54544956e-01] [6.45455044e-01 1.41230532e-01 1.12407850e-01] [3.54544956e-01 6.41230532e-01 3.87592150e-01] [1.45455044e-01 3.58769468e-01 8.87592150e-01] [8.54544956e-01 8.58769468e-01 6.12407850e-01] [6.12407850e-01 1.45455044e-01 6.41230532e-01] [8.87592150e-01 8.54544956e-01 1.41230532e-01] [3.87592150e-01 6.45455044e-01 8.58769468e-01] [1.12407850e-01 3.54544956e-01 3.58769468e-01] [6.41230532e-01 6.12407850e-01 1.45455044e-01] [1.41230532e-01 8.87592150e-01 8.54544956e-01] [8.58769468e-01 3.87592150e-01 6.45455044e-01] [3.58769468e-01 1.12407850e-01 3.54544956e-01] [1.45455044e-01 6.41230532e-01 6.12407850e-01] [8.54544956e-01 1.41230532e-01 8.87592150e-01] [6.45455044e-01 8.58769468e-01 3.87592150e-01] [3.54544956e-01 3.58769468e-01 1.12407850e-01] [3.75067674e-01 7.57658493e-01 4.50032956e-01] [1.24932326e-01 2.42341507e-01 9.50032956e-01] [6.24932326e-01 2.57658493e-01 4.99670438e-02] [8.75067674e-01 7.42341507e-01 5.49967044e-01] [4.50032956e-01 3.75067674e-01 7.57658493e-01] [9.50032956e-01 1.24932326e-01 2.42341507e-01] [4.99670438e-02 6.24932326e-01 2.57658493e-01] [5.49967044e-01 8.75067674e-01 7.42341507e-01] [7.57658493e-01 4.50032956e-01 3.75067674e-01] [2.42341507e-01 9.50032956e-01 1.24932326e-01] [2.57658493e-01 4.99670438e-02 6.24932326e-01] [7.42341507e-01 5.49967044e-01 8.75067674e-01] [8.75067674e-01 2.57658493e-01 9.50032956e-01] [6.24932326e-01 7.42341507e-01 4.50032956e-01] [1.24932326e-01 7.57658493e-01 5.49967044e-01] [3.75067674e-01 2.42341507e-01 4.99670438e-02] [9.50032956e-01 8.75067674e-01 2.57658493e-01] [4.50032956e-01 6.24932326e-01 7.42341507e-01] [5.49967044e-01 1.24932326e-01 7.57658493e-01] [4.99670438e-02 3.75067674e-01 2.42341507e-01] [2.57658493e-01 9.50032956e-01 8.75067674e-01] [7.42341507e-01 4.50032956e-01 6.24932326e-01] [7.57658493e-01 5.49967044e-01 1.24932326e-01] [2.42341507e-01 4.99670438e-02 3.75067674e-01] [6.24932326e-01 2.42341507e-01 5.49967044e-01] [8.75067674e-01 7.57658493e-01 4.99670438e-02] [3.75067674e-01 7.42341507e-01 9.50032956e-01] [1.24932326e-01 2.57658493e-01 4.50032956e-01] [5.49967044e-01 6.24932326e-01 2.42341507e-01] [4.99670438e-02 8.75067674e-01 7.57658493e-01] [9.50032956e-01 3.75067674e-01 7.42341507e-01] [4.50032956e-01 1.24932326e-01 2.57658493e-01] [2.42341507e-01 5.49967044e-01 6.24932326e-01] [7.57658493e-01 4.99670438e-02 8.75067674e-01] [7.42341507e-01 9.50032956e-01 3.75067674e-01] [2.57658493e-01 4.50032956e-01 1.24932326e-01] [1.24932326e-01 7.42341507e-01 4.99670438e-02] [3.75067674e-01 2.57658493e-01 5.49967044e-01] [8.75067674e-01 2.42341507e-01 4.50032956e-01] [6.24932326e-01 7.57658493e-01 9.50032956e-01] [4.99670438e-02 1.24932326e-01 7.42341507e-01] [5.49967044e-01 3.75067674e-01 2.57658493e-01] [4.50032956e-01 8.75067674e-01 2.42341507e-01] [9.50032956e-01 6.24932326e-01 7.57658493e-01] [7.42341507e-01 4.99670438e-02 1.24932326e-01] [2.57658493e-01 5.49967044e-01 3.75067674e-01] [2.42341507e-01 4.50032956e-01 8.75067674e-01] [7.57658493e-01 9.50032956e-01 6.24932326e-01]] cellpar = Cell([[11.957906293218713, 2.5548254670201073e-38, 0.0], [-6.344968568733728e-36, 11.95790629321871, 0.0], [0.0, 0.0, 11.957906293218713]]) forces = [[-1.69033689e-10 7.07484359e-30 -2.35828120e-30] [ 1.69033689e-10 4.71656239e-30 -2.35828120e-30] [ 1.69033689e-10 -3.14437493e-30 -7.86093732e-31] [-1.69033689e-10 3.14437493e-30 -6.28874986e-30] [-1.57218746e-30 -1.69033689e-10 -9.43312478e-30] [-1.57218746e-30 1.69033689e-10 -1.25774997e-29] [ 1.57218746e-30 1.69033689e-10 -3.14437493e-30] [ 3.14437493e-30 -1.69033689e-10 6.28874986e-30] [-5.50265612e-30 -1.57218746e-29 -1.69033689e-10] [-7.86093732e-30 7.86093732e-31 1.69033689e-10] [-1.57218746e-30 -1.10053122e-29 1.69033689e-10] [ 1.17914060e-29 -6.28874986e-30 -1.69033689e-10] [ 1.69033689e-10 3.14437493e-30 2.35828120e-30] [-1.69033689e-10 -6.28874986e-30 -2.35828120e-30] [-1.69033689e-10 -3.14437493e-30 -5.50265612e-30] [ 1.69033689e-10 6.28874986e-30 1.10053122e-29] [-1.10053122e-29 1.69033689e-10 -3.14437493e-30] [-7.86093732e-30 -1.69033689e-10 -3.14437493e-30] [-1.57218746e-30 -1.69033689e-10 3.14437493e-30] [ 1.57218746e-29 1.69033689e-10 0.00000000e+00] [-1.02192185e-29 3.14437493e-30 1.69033689e-10] [ 3.93046866e-30 -1.33635934e-29 -1.69033689e-10] [ 2.75132806e-30 4.71656239e-30 -1.69033689e-10] [-7.50794647e-66 1.41496872e-29 1.69033689e-10] [-1.02905844e-10 -3.14437493e-30 -1.88662496e-29] [ 1.02905844e-10 3.14437493e-30 -2.98715618e-29] [ 1.02905844e-10 3.14437493e-30 0.00000000e+00] [-1.02905844e-10 -9.43312478e-30 1.41496872e-29] [-9.43312478e-30 -1.02905844e-10 -3.14437493e-30] [-3.14437493e-30 1.02905844e-10 -3.14437493e-30] [ 7.86093732e-31 1.02905844e-10 0.00000000e+00] [-1.57218746e-30 -1.02905844e-10 3.14437493e-30] [-3.93046866e-30 -7.86093732e-30 -1.02905844e-10] [ 3.14437493e-30 -3.14437493e-30 1.02905844e-10] [ 2.83423639e-30 1.57218746e-30 1.02905844e-10] [-3.53742179e-30 -7.55775724e-69 -1.02905844e-10] [ 1.02905844e-10 -3.14437493e-30 6.28874986e-30] [-1.02905844e-10 -3.14437493e-30 4.71656239e-30] [-1.02905844e-10 -2.19859952e-49 -2.51549994e-29] [ 1.02905844e-10 6.28874986e-30 1.17914060e-29] [ 9.43312478e-30 1.02905844e-10 0.00000000e+00] [-2.20106245e-29 -1.02905844e-10 0.00000000e+00] [-1.57218746e-30 -1.02905844e-10 0.00000000e+00] [ 1.57218746e-30 1.02905844e-10 -1.57218746e-30] [-2.55480463e-30 7.07484359e-30 1.02905844e-10] [-3.02154778e-30 -2.20106245e-29 -1.02905844e-10] [ 3.93046866e-31 -1.57218746e-30 -1.02905844e-10] [ 2.94785149e-31 7.86093732e-31 1.02905844e-10] [ 1.19268352e-09 1.56267303e-09 -1.78948879e-09] [-1.19268352e-09 -1.56267303e-09 -1.78948879e-09] [-1.19268352e-09 1.56267303e-09 1.78948879e-09] [ 1.19268352e-09 -1.56267303e-09 1.78948879e-09] [-1.78948879e-09 1.19268352e-09 1.56267303e-09] [-1.78948879e-09 -1.19268352e-09 -1.56267303e-09] [ 1.78948879e-09 -1.19268352e-09 1.56267303e-09] [ 1.78948879e-09 1.19268352e-09 -1.56267303e-09] [ 1.56267303e-09 -1.78948879e-09 1.19268352e-09] [-1.56267303e-09 -1.78948879e-09 -1.19268352e-09] [ 1.56267303e-09 1.78948879e-09 -1.19268352e-09] [-1.56267303e-09 1.78948879e-09 1.19268352e-09] [ 1.19268352e-09 1.56267303e-09 -1.78948879e-09] [-1.19268352e-09 -1.56267303e-09 -1.78948879e-09] [-1.19268352e-09 1.56267303e-09 1.78948879e-09] [ 1.19268352e-09 -1.56267303e-09 1.78948879e-09] [-1.78948879e-09 1.19268352e-09 1.56267303e-09] [-1.78948879e-09 -1.19268352e-09 -1.56267303e-09] [ 1.78948879e-09 -1.19268352e-09 1.56267303e-09] [ 1.78948879e-09 1.19268352e-09 -1.56267303e-09] [ 1.56267303e-09 -1.78948879e-09 1.19268352e-09] [-1.56267303e-09 -1.78948879e-09 -1.19268352e-09] [ 1.56267303e-09 1.78948879e-09 -1.19268352e-09] [-1.56267303e-09 1.78948879e-09 1.19268352e-09] [-1.19268352e-09 -1.56267303e-09 1.78948879e-09] [ 1.19268352e-09 1.56267303e-09 1.78948879e-09] [ 1.19268352e-09 -1.56267303e-09 -1.78948879e-09] [-1.19268352e-09 1.56267303e-09 -1.78948879e-09] [ 1.78948879e-09 -1.19268352e-09 -1.56267303e-09] [ 1.78948879e-09 1.19268352e-09 1.56267303e-09] [-1.78948879e-09 1.19268352e-09 -1.56267303e-09] [-1.78948879e-09 -1.19268352e-09 1.56267303e-09] [-1.56267303e-09 1.78948879e-09 -1.19268352e-09] [ 1.56267303e-09 1.78948879e-09 1.19268352e-09] [-1.56267303e-09 -1.78948879e-09 1.19268352e-09] [ 1.56267303e-09 -1.78948879e-09 -1.19268352e-09] [-1.19268352e-09 -1.56267303e-09 1.78948879e-09] [ 1.19268352e-09 1.56267303e-09 1.78948879e-09] [ 1.19268352e-09 -1.56267303e-09 -1.78948879e-09] [-1.19268352e-09 1.56267303e-09 -1.78948879e-09] [ 1.78948879e-09 -1.19268352e-09 -1.56267303e-09] [ 1.78948879e-09 1.19268352e-09 1.56267303e-09] [-1.78948879e-09 1.19268352e-09 -1.56267303e-09] [-1.78948879e-09 -1.19268352e-09 1.56267303e-09] [-1.56267303e-09 1.78948879e-09 -1.19268352e-09] [ 1.56267303e-09 1.78948879e-09 1.19268352e-09] [-1.56267303e-09 -1.78948879e-09 1.19268352e-09] [ 1.56267303e-09 -1.78948879e-09 -1.19268352e-09] [ 5.11625801e-10 -2.85985188e-09 -2.04189458e-09] [-5.11625801e-10 2.85985188e-09 -2.04189458e-09] [-5.11625801e-10 -2.85985188e-09 2.04189458e-09] [ 5.11625801e-10 2.85985188e-09 2.04189458e-09] [-2.04189458e-09 5.11625801e-10 -2.85985188e-09] [-2.04189458e-09 -5.11625801e-10 2.85985188e-09] [ 2.04189458e-09 -5.11625801e-10 -2.85985188e-09] [ 2.04189458e-09 5.11625801e-10 2.85985188e-09] [-2.85985188e-09 -2.04189458e-09 5.11625801e-10] [ 2.85985188e-09 -2.04189458e-09 -5.11625801e-10] [-2.85985188e-09 2.04189458e-09 -5.11625801e-10] [ 2.85985188e-09 2.04189458e-09 5.11625801e-10] [ 5.11625801e-10 -2.85985188e-09 -2.04189458e-09] [-5.11625801e-10 2.85985188e-09 -2.04189458e-09] [-5.11625801e-10 -2.85985188e-09 2.04189458e-09] [ 5.11625801e-10 2.85985188e-09 2.04189458e-09] [-2.04189458e-09 5.11625801e-10 -2.85985188e-09] [-2.04189458e-09 -5.11625801e-10 2.85985188e-09] [ 2.04189458e-09 -5.11625801e-10 -2.85985188e-09] [ 2.04189458e-09 5.11625801e-10 2.85985188e-09] [-2.85985188e-09 -2.04189458e-09 5.11625801e-10] [ 2.85985188e-09 -2.04189458e-09 -5.11625801e-10] [-2.85985188e-09 2.04189458e-09 -5.11625801e-10] [ 2.85985188e-09 2.04189458e-09 5.11625801e-10] [-5.11625801e-10 2.85985188e-09 2.04189458e-09] [ 5.11625801e-10 -2.85985188e-09 2.04189458e-09] [ 5.11625801e-10 2.85985188e-09 -2.04189458e-09] [-5.11625801e-10 -2.85985188e-09 -2.04189458e-09] [ 2.04189458e-09 -5.11625801e-10 2.85985188e-09] [ 2.04189458e-09 5.11625801e-10 -2.85985188e-09] [-2.04189458e-09 5.11625801e-10 2.85985188e-09] [-2.04189458e-09 -5.11625801e-10 -2.85985188e-09] [ 2.85985188e-09 2.04189458e-09 -5.11625801e-10] [-2.85985188e-09 2.04189458e-09 5.11625801e-10] [ 2.85985188e-09 -2.04189458e-09 5.11625801e-10] [-2.85985188e-09 -2.04189458e-09 -5.11625801e-10] [-5.11625801e-10 2.85985188e-09 2.04189458e-09] [ 5.11625801e-10 -2.85985188e-09 2.04189458e-09] [ 5.11625801e-10 2.85985188e-09 -2.04189458e-09] [-5.11625801e-10 -2.85985188e-09 -2.04189458e-09] [ 2.04189458e-09 -5.11625801e-10 2.85985188e-09] [ 2.04189458e-09 5.11625801e-10 -2.85985188e-09] [-2.04189458e-09 5.11625801e-10 2.85985188e-09] [-2.04189458e-09 -5.11625801e-10 -2.85985188e-09] [ 2.85985188e-09 2.04189458e-09 -5.11625801e-10] [-2.85985188e-09 2.04189458e-09 5.11625801e-10] [ 2.85985188e-09 -2.04189458e-09 5.11625801e-10] [-2.85985188e-09 -2.04189458e-09 -5.11625801e-10]] stress = [ 1.87265139e-12 1.87265139e-12 1.87265139e-12 0.00000000e+00 0.00000000e+00 -5.51683687e-33] energy per atom = -6.231132438648085 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0