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_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_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 13:51:58 -1941.048681 2.379754 BFGS: 1 13:51:59 -1945.838851 1.074805 BFGS: 2 13:51:59 -1947.309805 0.342715 BFGS: 3 13:52:00 -1947.425968 0.248050 BFGS: 4 13:52:00 -1947.554149 0.308080 BFGS: 5 13:52:00 -1947.601228 0.314571 BFGS: 6 13:52:00 -1947.650503 0.301248 BFGS: 7 13:52:00 -1947.674964 0.283657 BFGS: 8 13:52:01 -1947.703527 0.259267 BFGS: 9 13:52:01 -1947.712189 0.237592 BFGS: 10 13:52:02 -1947.732775 0.225408 BFGS: 11 13:52:02 -1947.745631 0.225651 BFGS: 12 13:52:03 -1947.755034 0.228639 BFGS: 13 13:52:04 -1947.769485 0.229583 BFGS: 14 13:52:04 -1947.788463 0.224200 BFGS: 15 13:52:05 -1947.796158 0.215325 BFGS: 16 13:52:05 -1947.821742 0.204550 BFGS: 17 13:52:06 -1947.847739 0.192958 BFGS: 18 13:52:06 -1947.874813 0.180966 BFGS: 19 13:52:06 -1947.900919 0.173289 BFGS: 20 13:52:07 -1947.910332 0.170636 BFGS: 21 13:52:07 -1947.934871 0.165497 BFGS: 22 13:52:08 -1947.958692 0.158222 BFGS: 23 13:52:08 -1947.981275 0.149184 BFGS: 24 13:52:08 -1947.996520 0.138683 BFGS: 25 13:52:09 -1948.014147 0.127015 BFGS: 26 13:52:09 -1948.027251 0.114285 BFGS: 27 13:52:09 -1948.042719 0.100692 BFGS: 28 13:52:10 -1948.033989 0.086335 BFGS: 29 13:52:10 -1948.044842 0.071467 BFGS: 30 13:52:11 -1948.049471 0.055920 BFGS: 31 13:52:11 -1948.056059 0.039812 BFGS: 32 13:52:12 -1948.060324 0.022994 BFGS: 33 13:52:12 -1948.061595 0.006949 BFGS: 34 13:52:13 -1948.061702 0.007372 BFGS: 35 13:52:13 -1948.061766 0.007150 BFGS: 36 13:52:13 -1948.061859 0.005594 BFGS: 37 13:52:14 -1948.062006 0.005660 BFGS: 38 13:52:14 -1948.061975 0.003473 BFGS: 39 13:52:15 -1948.062012 0.001599 BFGS: 40 13:52:15 -1948.062067 0.000531 BFGS: 41 13:52:16 -1948.062068 0.000173 BFGS: 42 13:52:16 -1948.062051 0.000058 BFGS: 43 13:52:17 -1948.062110 0.000006 BFGS: 44 13:52:17 -1948.062110 0.000002 BFGS: 45 13:52:18 -1948.062085 0.000001 BFGS: 46 13:52:18 -1948.062090 0.000000 BFGS: 47 13:52:19 -1948.062090 0.000000 BFGS: 48 13:52:19 -1948.062113 0.000001 BFGS: 49 13:52:19 -1948.062079 0.000000 BFGS: 50 13:52:20 -1948.062095 0.000000 BFGS: 51 13:52:20 -1948.062068 0.000001 BFGS: 52 13:52:21 -1948.062088 0.000001 BFGS: 53 13:52:22 -1948.062111 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0.000000 BFGS: 9934 14:32:15 -1948.062102 0.000000 BFGS: 9935 14:32:15 -1948.062074 0.000000 BFGS: 9936 14:32:15 -1948.062102 0.000000 BFGS: 9937 14:32:15 -1948.062074 0.000000 BFGS: 9938 14:32:15 -1948.062097 0.000000 BFGS: 9939 14:32:15 -1948.062072 0.000000 BFGS: 9940 14:32:15 -1948.062102 0.000000 BFGS: 9941 14:32:16 -1948.062074 0.000000 BFGS: 9942 14:32:16 -1948.062102 0.000000 BFGS: 9943 14:32:16 -1948.062074 0.000000 BFGS: 9944 14:32:16 -1948.062097 0.000000 BFGS: 9945 14:32:16 -1948.062077 0.000000 BFGS: 9946 14:32:16 -1948.062097 0.000000 BFGS: 9947 14:32:16 -1948.062074 0.000000 BFGS: 9948 14:32:16 -1948.062102 0.000000 BFGS: 9949 14:32:16 -1948.062074 0.000000 BFGS: 9950 14:32:16 -1948.062097 0.000000 BFGS: 9951 14:32:16 -1948.062077 0.000000 BFGS: 9952 14:32:16 -1948.062097 0.000000 BFGS: 9953 14:32:16 -1948.062074 0.000000 BFGS: 9954 14:32:16 -1948.062102 0.000000 BFGS: 9955 14:32:16 -1948.062074 0.000000 BFGS: 9956 14:32:16 -1948.062102 0.000000 BFGS: 9957 14:32:17 -1948.062074 0.000000 BFGS: 9958 14:32:17 -1948.062097 0.000000 BFGS: 9959 14:32:17 -1948.062072 0.000000 BFGS: 9960 14:32:17 -1948.062102 0.000000 BFGS: 9961 14:32:17 -1948.062074 0.000000 BFGS: 9962 14:32:17 -1948.062102 0.000000 BFGS: 9963 14:32:17 -1948.062074 0.000000 BFGS: 9964 14:32:17 -1948.062097 0.000000 BFGS: 9965 14:32:17 -1948.062077 0.000000 BFGS: 9966 14:32:17 -1948.062097 0.000000 BFGS: 9967 14:32:17 -1948.062074 0.000000 BFGS: 9968 14:32:17 -1948.062102 0.000000 BFGS: 9969 14:32:17 -1948.062074 0.000000 BFGS: 9970 14:32:17 -1948.062097 0.000000 BFGS: 9971 14:32:17 -1948.062077 0.000000 BFGS: 9972 14:32:17 -1948.062097 0.000000 BFGS: 9973 14:32:17 -1948.062074 0.000000 BFGS: 9974 14:32:18 -1948.062102 0.000000 BFGS: 9975 14:32:18 -1948.062074 0.000000 BFGS: 9976 14:32:18 -1948.062102 0.000000 BFGS: 9977 14:32:18 -1948.062074 0.000000 BFGS: 9978 14:32:18 -1948.062097 0.000000 BFGS: 9979 14:32:18 -1948.062072 0.000000 BFGS: 9980 14:32:18 -1948.062102 0.000000 BFGS: 9981 14:32:18 -1948.062074 0.000000 BFGS: 9982 14:32:18 -1948.062102 0.000000 BFGS: 9983 14:32:18 -1948.062074 0.000000 BFGS: 9984 14:32:18 -1948.062097 0.000000 BFGS: 9985 14:32:18 -1948.062077 0.000000 BFGS: 9986 14:32:18 -1948.062097 0.000000 BFGS: 9987 14:32:18 -1948.062074 0.000000 BFGS: 9988 14:32:18 -1948.062102 0.000000 BFGS: 9989 14:32:18 -1948.062074 0.000000 BFGS: 9990 14:32:19 -1948.062097 0.000000 BFGS: 9991 14:32:19 -1948.062077 0.000000 BFGS: 9992 14:32:19 -1948.062097 0.000000 BFGS: 9993 14:32:19 -1948.062074 0.000000 BFGS: 9994 14:32:19 -1948.062102 0.000000 BFGS: 9995 14:32:19 -1948.062074 0.000000 BFGS: 9996 14:32:19 -1948.062102 0.000000 BFGS: 9997 14:32:19 -1948.062074 0.000000 BFGS: 9998 14:32:19 -1948.062097 0.000000 BFGS: 9999 14:32:19 -1948.062072 0.000000 BFGS: 10000 14:32:19 -1948.062102 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.427071661493932e-07 eV/Angstrom Maximum stress component: 6.022890423318662e-09 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 = [[9.94719103e-01 2.33367184e-32 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4.94719103e-01] [5.00000000e-01 7.50000000e-01 9.94719103e-01] [5.00000000e-01 2.50000000e-01 5.05280897e-01] [7.29444592e-01 0.00000000e+00 2.50000000e-01] [7.70555408e-01 0.00000000e+00 7.50000000e-01] [2.70555408e-01 5.00000000e-01 2.50000000e-01] [2.29444592e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.29444592e-01 5.67539932e-33] [7.50000000e-01 7.70555408e-01 0.00000000e+00] [2.50000000e-01 2.70555408e-01 5.00000000e-01] [7.50000000e-01 2.29444592e-01 5.00000000e-01] [1.46954519e-16 2.50000000e-01 7.29444592e-01] [1.46954519e-16 7.50000000e-01 7.70555408e-01] [5.00000000e-01 2.50000000e-01 2.70555408e-01] [5.00000000e-01 7.50000000e-01 2.29444592e-01] [2.70555408e-01 1.13499952e-32 7.50000000e-01] [2.29444592e-01 4.65036745e-33 2.50000000e-01] [7.29444592e-01 5.00000000e-01 7.50000000e-01] [7.70555408e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.70555408e-01 0.00000000e+00] [2.50000000e-01 2.29444592e-01 3.67681596e-33] [7.50000000e-01 7.29444592e-01 5.00000000e-01] [2.50000000e-01 7.70555408e-01 5.00000000e-01] [1.46954519e-16 7.50000000e-01 2.70555408e-01] [1.46954519e-16 2.50000000e-01 2.29444592e-01] [5.00000000e-01 7.50000000e-01 7.29444592e-01] [5.00000000e-01 2.50000000e-01 7.70555408e-01] [8.82724760e-01 3.55629161e-01 8.59945254e-01] [6.17275240e-01 6.44370839e-01 3.59945254e-01] [1.17275240e-01 8.55629161e-01 6.40054746e-01] [3.82724760e-01 1.44370839e-01 1.40054746e-01] [8.59945254e-01 8.82724760e-01 3.55629161e-01] [3.59945254e-01 6.17275240e-01 6.44370839e-01] [6.40054746e-01 1.17275240e-01 8.55629161e-01] [1.40054746e-01 3.82724760e-01 1.44370839e-01] [3.55629161e-01 8.59945254e-01 8.82724760e-01] [6.44370839e-01 3.59945254e-01 6.17275240e-01] [8.55629161e-01 6.40054746e-01 1.17275240e-01] [1.44370839e-01 1.40054746e-01 3.82724760e-01] [3.82724760e-01 8.55629161e-01 3.59945254e-01] [1.17275240e-01 1.44370839e-01 8.59945254e-01] [6.17275240e-01 3.55629161e-01 1.40054746e-01] [8.82724760e-01 6.44370839e-01 6.40054746e-01] [3.59945254e-01 3.82724760e-01 8.55629161e-01] [8.59945254e-01 1.17275240e-01 1.44370839e-01] [1.40054746e-01 6.17275240e-01 3.55629161e-01] [6.40054746e-01 8.82724760e-01 6.44370839e-01] [8.55629161e-01 3.59945254e-01 3.82724760e-01] [1.44370839e-01 8.59945254e-01 1.17275240e-01] [3.55629161e-01 1.40054746e-01 6.17275240e-01] [6.44370839e-01 6.40054746e-01 8.82724760e-01] [1.17275240e-01 6.44370839e-01 1.40054746e-01] [3.82724760e-01 3.55629161e-01 6.40054746e-01] [8.82724760e-01 1.44370839e-01 3.59945254e-01] [6.17275240e-01 8.55629161e-01 8.59945254e-01] [1.40054746e-01 1.17275240e-01 6.44370839e-01] [6.40054746e-01 3.82724760e-01 3.55629161e-01] [3.59945254e-01 8.82724760e-01 1.44370839e-01] [8.59945254e-01 6.17275240e-01 8.55629161e-01] [6.44370839e-01 1.40054746e-01 1.17275240e-01] [3.55629161e-01 6.40054746e-01 3.82724760e-01] [1.44370839e-01 3.59945254e-01 8.82724760e-01] [8.55629161e-01 8.59945254e-01 6.17275240e-01] [6.17275240e-01 1.44370839e-01 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1.26867813e-01] [2.55395674e-01 5.24974717e-02 6.26867813e-01] [7.44604326e-01 5.52497472e-01 8.73132187e-01] [8.73132187e-01 2.55395674e-01 9.47502528e-01] [6.26867813e-01 7.44604326e-01 4.47502528e-01] [1.26867813e-01 7.55395674e-01 5.52497472e-01] [3.73132187e-01 2.44604326e-01 5.24974717e-02] [9.47502528e-01 8.73132187e-01 2.55395674e-01] [4.47502528e-01 6.26867813e-01 7.44604326e-01] [5.52497472e-01 1.26867813e-01 7.55395674e-01] [5.24974717e-02 3.73132187e-01 2.44604326e-01] [2.55395674e-01 9.47502528e-01 8.73132187e-01] [7.44604326e-01 4.47502528e-01 6.26867813e-01] [7.55395674e-01 5.52497472e-01 1.26867813e-01] [2.44604326e-01 5.24974717e-02 3.73132187e-01] [6.26867813e-01 2.44604326e-01 5.52497472e-01] [8.73132187e-01 7.55395674e-01 5.24974717e-02] [3.73132187e-01 7.44604326e-01 9.47502528e-01] [1.26867813e-01 2.55395674e-01 4.47502528e-01] [5.52497472e-01 6.26867813e-01 2.44604326e-01] [5.24974717e-02 8.73132187e-01 7.55395674e-01] [9.47502528e-01 3.73132187e-01 7.44604326e-01] [4.47502528e-01 1.26867813e-01 2.55395674e-01] [2.44604326e-01 5.52497472e-01 6.26867813e-01] [7.55395674e-01 5.24974717e-02 8.73132187e-01] [7.44604326e-01 9.47502528e-01 3.73132187e-01] [2.55395674e-01 4.47502528e-01 1.26867813e-01] [1.26867813e-01 7.44604326e-01 5.24974717e-02] [3.73132187e-01 2.55395674e-01 5.52497472e-01] [8.73132187e-01 2.44604326e-01 4.47502528e-01] [6.26867813e-01 7.55395674e-01 9.47502528e-01] [5.24974717e-02 1.26867813e-01 7.44604326e-01] [5.52497472e-01 3.73132187e-01 2.55395674e-01] [4.47502528e-01 8.73132187e-01 2.44604326e-01] [9.47502528e-01 6.26867813e-01 7.55395674e-01] [7.44604326e-01 5.24974717e-02 1.26867813e-01] [2.55395674e-01 5.52497472e-01 3.73132187e-01] [2.44604326e-01 4.47502528e-01 8.73132187e-01] [7.55395674e-01 9.47502528e-01 6.26867813e-01]] cellpar = Cell([[12.1890692479641, -5.095862728339864e-37, 0.0], [-3.3397726673355687e-37, 12.189069247964095, 0.0], [0.0, 0.0, 12.1890692479641]]) forces = [[-4.67463645e-08 -3.36085392e-24 -3.76415639e-22] [ 4.67463645e-08 -1.68042696e-24 3.22641977e-22] [ 4.67463645e-08 -1.42836292e-23 -3.22641977e-22] [-4.67463645e-08 7.56192133e-24 5.37736628e-22] [-4.83962965e-22 -4.67463645e-08 1.76444831e-23] [ 8.06604941e-22 4.67463645e-08 -1.26032022e-23] [-4.30189302e-22 4.67463645e-08 1.00825618e-23] [ 1.12924692e-21 -4.67463645e-08 -1.26032022e-23] [ 1.09227752e-23 -4.30189302e-22 -4.67463645e-08] [-1.26032022e-23 8.06604941e-22 4.67463645e-08] [ 1.17629887e-23 -3.76415639e-22 4.67463645e-08] [-1.26032022e-23 6.45283953e-22 -4.67463645e-08] [ 4.67463645e-08 -3.36085392e-24 -2.68868314e-22] [-4.67463645e-08 -5.04128088e-24 -1.07547326e-22] [-4.67463645e-08 -8.40213481e-25 3.22641977e-22] [ 4.67463645e-08 -8.40213481e-25 3.22641977e-22] [ 2.68868314e-22 4.67463645e-08 -9.24234829e-24] [ 5.37736628e-23 -4.67463645e-08 1.26032022e-23] [ 4.30189302e-22 -4.67463645e-08 6.72170784e-24] [-2.68868314e-22 4.67463645e-08 2.52064044e-24] [-2.52064044e-24 -2.15094651e-22 4.67463645e-08] [ 1.93249101e-23 5.37736628e-23 -4.67463645e-08] [-1.68042696e-24 3.76415639e-22 -4.67463645e-08] [ 2.52064044e-24 -3.22641977e-22 4.67463645e-08] [ 5.40631461e-08 5.46138762e-24 -1.61320988e-22] [-5.40631461e-08 3.78096066e-24 -2.15094651e-22] [-5.40631461e-08 4.20106740e-24 -2.15094651e-22] [ 5.40631461e-08 -8.40213481e-25 -3.22641977e-22] [ 1.61320988e-22 5.40631461e-08 2.94074718e-24] [ 2.15094651e-22 -5.40631461e-08 4.20106740e-25] [ 2.15094651e-22 -5.40631461e-08 5.04128088e-24] [ 3.22641977e-22 5.40631461e-08 -1.68042696e-24] [ 2.52064044e-24 1.61320988e-22 5.40631461e-08] [-8.84030464e-60 3.22641977e-22 -5.40631461e-08] [ 4.62117414e-24 -2.15094651e-22 -5.40631461e-08] [-2.10053370e-24 -5.37736628e-22 5.40631461e-08] [-5.40631461e-08 -3.78096066e-24 1.61320988e-22] [ 5.40631461e-08 -4.62117414e-24 -1.07547326e-22] [ 5.40631461e-08 -2.52064044e-24 -2.15094651e-22] [-5.40631461e-08 -8.40213481e-25 3.22641977e-22] [-1.61320988e-22 -5.40631461e-08 2.10053370e-24] [-6.45283953e-22 5.40631461e-08 -2.10053370e-24] [-2.15094651e-22 5.40631461e-08 -1.68042696e-24] [-3.22641977e-22 -5.40631461e-08 -1.68042696e-24] [ 1.68042696e-24 -1.61320988e-22 -5.40631461e-08] [-2.52064044e-24 -7.52831279e-22 5.40631461e-08] [-1.26032022e-24 -2.15094651e-22 5.40631461e-08] [-1.26032022e-24 1.07547326e-22 -5.40631461e-08] [-1.03998630e-08 9.96624499e-08 -5.37416175e-08] [ 1.03998630e-08 -9.96624499e-08 -5.37416175e-08] [ 1.03998630e-08 9.96624499e-08 5.37416175e-08] [-1.03998630e-08 -9.96624499e-08 5.37416175e-08] [-5.37416175e-08 -1.03998630e-08 9.96624499e-08] [-5.37416175e-08 1.03998630e-08 -9.96624499e-08] [ 5.37416175e-08 1.03998630e-08 9.96624499e-08] [ 5.37416175e-08 -1.03998630e-08 -9.96624499e-08] [ 9.96624499e-08 -5.37416175e-08 -1.03998630e-08] [-9.96624499e-08 -5.37416175e-08 1.03998630e-08] [ 9.96624499e-08 5.37416175e-08 1.03998630e-08] [-9.96624499e-08 5.37416175e-08 -1.03998630e-08] [-1.03998630e-08 9.96624499e-08 -5.37416175e-08] [ 1.03998630e-08 -9.96624499e-08 -5.37416175e-08] [ 1.03998630e-08 9.96624499e-08 5.37416175e-08] [-1.03998630e-08 -9.96624499e-08 5.37416175e-08] [-5.37416175e-08 -1.03998630e-08 9.96624499e-08] [-5.37416175e-08 1.03998630e-08 -9.96624499e-08] [ 5.37416175e-08 1.03998630e-08 9.96624499e-08] [ 5.37416175e-08 -1.03998630e-08 -9.96624499e-08] [ 9.96624499e-08 -5.37416175e-08 -1.03998630e-08] [-9.96624499e-08 -5.37416175e-08 1.03998630e-08] [ 9.96624499e-08 5.37416175e-08 1.03998630e-08] [-9.96624499e-08 5.37416175e-08 -1.03998630e-08] [ 1.03998630e-08 -9.96624499e-08 5.37416175e-08] [-1.03998630e-08 9.96624499e-08 5.37416175e-08] [-1.03998630e-08 -9.96624499e-08 -5.37416175e-08] [ 1.03998630e-08 9.96624499e-08 -5.37416175e-08] [ 5.37416175e-08 1.03998630e-08 -9.96624499e-08] [ 5.37416175e-08 -1.03998630e-08 9.96624499e-08] [-5.37416175e-08 -1.03998630e-08 -9.96624499e-08] [-5.37416175e-08 1.03998630e-08 9.96624499e-08] [-9.96624499e-08 5.37416175e-08 1.03998630e-08] [ 9.96624499e-08 5.37416175e-08 -1.03998630e-08] [-9.96624499e-08 -5.37416175e-08 -1.03998630e-08] [ 9.96624499e-08 -5.37416175e-08 1.03998630e-08] [ 1.03998630e-08 -9.96624499e-08 5.37416175e-08] [-1.03998630e-08 9.96624499e-08 5.37416175e-08] [-1.03998630e-08 -9.96624499e-08 -5.37416175e-08] [ 1.03998630e-08 9.96624499e-08 -5.37416175e-08] [ 5.37416175e-08 1.03998630e-08 -9.96624499e-08] [ 5.37416175e-08 -1.03998630e-08 9.96624499e-08] [-5.37416175e-08 -1.03998630e-08 -9.96624499e-08] [-5.37416175e-08 1.03998630e-08 9.96624499e-08] [-9.96624499e-08 5.37416175e-08 1.03998630e-08] [ 9.96624499e-08 5.37416175e-08 -1.03998630e-08] [-9.96624499e-08 -5.37416175e-08 -1.03998630e-08] [ 9.96624499e-08 -5.37416175e-08 1.03998630e-08] [-1.87929466e-07 -2.30182723e-07 -2.42707166e-07] [ 1.87929466e-07 2.30182723e-07 -2.42707166e-07] [ 1.87929466e-07 -2.30182723e-07 2.42707166e-07] [-1.87929466e-07 2.30182723e-07 2.42707166e-07] [-2.42707166e-07 -1.87929466e-07 -2.30182723e-07] [-2.42707166e-07 1.87929466e-07 2.30182723e-07] [ 2.42707166e-07 1.87929466e-07 -2.30182723e-07] [ 2.42707166e-07 -1.87929466e-07 2.30182723e-07] [-2.30182723e-07 -2.42707166e-07 -1.87929466e-07] [ 2.30182723e-07 -2.42707166e-07 1.87929466e-07] [-2.30182723e-07 2.42707166e-07 1.87929466e-07] [ 2.30182723e-07 2.42707166e-07 -1.87929466e-07] [-1.87929466e-07 -2.30182723e-07 -2.42707166e-07] [ 1.87929466e-07 2.30182723e-07 -2.42707166e-07] [ 1.87929466e-07 -2.30182723e-07 2.42707166e-07] [-1.87929466e-07 2.30182723e-07 2.42707166e-07] [-2.42707166e-07 -1.87929466e-07 -2.30182723e-07] [-2.42707166e-07 1.87929466e-07 2.30182723e-07] [ 2.42707166e-07 1.87929466e-07 -2.30182723e-07] [ 2.42707166e-07 -1.87929466e-07 2.30182723e-07] [-2.30182723e-07 -2.42707166e-07 -1.87929466e-07] [ 2.30182723e-07 -2.42707166e-07 1.87929466e-07] [-2.30182723e-07 2.42707166e-07 1.87929466e-07] [ 2.30182723e-07 2.42707166e-07 -1.87929466e-07] [ 1.87929466e-07 2.30182723e-07 2.42707166e-07] [-1.87929466e-07 -2.30182723e-07 2.42707166e-07] [-1.87929466e-07 2.30182723e-07 -2.42707166e-07] [ 1.87929466e-07 -2.30182723e-07 -2.42707166e-07] [ 2.42707166e-07 1.87929466e-07 2.30182723e-07] [ 2.42707166e-07 -1.87929466e-07 -2.30182723e-07] [-2.42707166e-07 -1.87929466e-07 2.30182723e-07] [-2.42707166e-07 1.87929466e-07 -2.30182723e-07] [ 2.30182723e-07 2.42707166e-07 1.87929466e-07] [-2.30182723e-07 2.42707166e-07 -1.87929466e-07] [ 2.30182723e-07 -2.42707166e-07 -1.87929466e-07] [-2.30182723e-07 -2.42707166e-07 1.87929466e-07] [ 1.87929466e-07 2.30182723e-07 2.42707166e-07] [-1.87929466e-07 -2.30182723e-07 2.42707166e-07] [-1.87929466e-07 2.30182723e-07 -2.42707166e-07] [ 1.87929466e-07 -2.30182723e-07 -2.42707166e-07] [ 2.42707166e-07 1.87929466e-07 2.30182723e-07] [ 2.42707166e-07 -1.87929466e-07 -2.30182723e-07] [-2.42707166e-07 -1.87929466e-07 2.30182723e-07] [-2.42707166e-07 1.87929466e-07 -2.30182723e-07] [ 2.30182723e-07 2.42707166e-07 1.87929466e-07] [-2.30182723e-07 2.42707166e-07 -1.87929466e-07] [ 2.30182723e-07 -2.42707166e-07 -1.87929466e-07] [-2.30182723e-07 -2.42707166e-07 1.87929466e-07]] stress = [ 6.02289042e-09 6.02289042e-09 6.02289042e-09 0.00000000e+00 0.00000000e+00 -8.37316539e-62] energy per atom = -13.528209039365615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0