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 15:36:10 -1941.048681 2.379754 BFGS: 1 15:36:11 -1945.838851 1.074805 BFGS: 2 15:36:13 -1947.309805 0.342715 BFGS: 3 15:36:15 -1947.425968 0.248050 BFGS: 4 15:36:19 -1947.554149 0.308080 BFGS: 5 15:36:20 -1947.601228 0.314571 BFGS: 6 15:36:25 -1947.650503 0.301248 BFGS: 7 15:36:28 -1947.674964 0.283657 BFGS: 8 15:36:29 -1947.703527 0.259267 BFGS: 9 15:36:32 -1947.712189 0.237592 BFGS: 10 15:36:33 -1947.732775 0.225408 BFGS: 11 15:36:34 -1947.745631 0.225651 BFGS: 12 15:36:37 -1947.755034 0.228639 BFGS: 13 15:36:37 -1947.769485 0.229583 BFGS: 14 15:36:39 -1947.788463 0.224200 BFGS: 15 15:36:39 -1947.796158 0.215325 BFGS: 16 15:36:43 -1947.821742 0.204550 BFGS: 17 15:36:46 -1947.847739 0.192958 BFGS: 18 15:36:49 -1947.874813 0.180966 BFGS: 19 15:36:53 -1947.900919 0.173289 BFGS: 20 15:36:55 -1947.910332 0.170636 BFGS: 21 15:36:58 -1947.934871 0.165497 BFGS: 22 15:37:01 -1947.958692 0.158222 BFGS: 23 15:37:02 -1947.981275 0.149184 BFGS: 24 15:37:04 -1947.996520 0.138683 BFGS: 25 15:37:05 -1948.014147 0.127015 BFGS: 26 15:37:06 -1948.027251 0.114285 BFGS: 27 15:37:08 -1948.042719 0.100692 BFGS: 28 15:37:09 -1948.033989 0.086335 BFGS: 29 15:37:10 -1948.044842 0.071467 BFGS: 30 15:37:11 -1948.049471 0.055920 BFGS: 31 15:37:13 -1948.056059 0.039812 BFGS: 32 15:37:15 -1948.060324 0.022994 BFGS: 33 15:37:17 -1948.061595 0.006949 BFGS: 34 15:37:18 -1948.061702 0.007372 BFGS: 35 15:37:19 -1948.061766 0.007150 BFGS: 36 15:37:21 -1948.061859 0.005594 BFGS: 37 15:37:22 -1948.062006 0.005660 BFGS: 38 15:37:23 -1948.061975 0.003473 BFGS: 39 15:37:25 -1948.062012 0.001599 BFGS: 40 15:37:26 -1948.062067 0.000531 BFGS: 41 15:37:28 -1948.062068 0.000173 BFGS: 42 15:37:30 -1948.062051 0.000058 BFGS: 43 15:37:32 -1948.062110 0.000006 BFGS: 44 15:37:34 -1948.062110 0.000002 BFGS: 45 15:37:37 -1948.062085 0.000001 BFGS: 46 15:37:39 -1948.062090 0.000000 BFGS: 47 15:37:41 -1948.062090 0.000000 BFGS: 48 15:37:45 -1948.062113 0.000001 BFGS: 49 15:37:48 -1948.062079 0.000000 BFGS: 50 15:37:49 -1948.062095 0.000000 BFGS: 51 15:37:50 -1948.062068 0.000001 BFGS: 52 15:37:51 -1948.062088 0.000001 BFGS: 53 15:37:52 -1948.062111 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0.000000 BFGS: 9934 19:22:14 -1948.062102 0.000000 BFGS: 9935 19:22:14 -1948.062074 0.000000 BFGS: 9936 19:22:14 -1948.062102 0.000000 BFGS: 9937 19:22:14 -1948.062074 0.000000 BFGS: 9938 19:22:14 -1948.062097 0.000000 BFGS: 9939 19:22:15 -1948.062072 0.000000 BFGS: 9940 19:22:15 -1948.062102 0.000000 BFGS: 9941 19:22:15 -1948.062074 0.000000 BFGS: 9942 19:22:16 -1948.062102 0.000000 BFGS: 9943 19:22:17 -1948.062074 0.000000 BFGS: 9944 19:22:18 -1948.062097 0.000000 BFGS: 9945 19:22:19 -1948.062077 0.000000 BFGS: 9946 19:22:21 -1948.062097 0.000000 BFGS: 9947 19:22:23 -1948.062074 0.000000 BFGS: 9948 19:22:25 -1948.062102 0.000000 BFGS: 9949 19:22:26 -1948.062074 0.000000 BFGS: 9950 19:22:28 -1948.062097 0.000000 BFGS: 9951 19:22:30 -1948.062077 0.000000 BFGS: 9952 19:22:30 -1948.062097 0.000000 BFGS: 9953 19:22:31 -1948.062074 0.000000 BFGS: 9954 19:22:32 -1948.062102 0.000000 BFGS: 9955 19:22:33 -1948.062074 0.000000 BFGS: 9956 19:22:35 -1948.062102 0.000000 BFGS: 9957 19:22:37 -1948.062074 0.000000 BFGS: 9958 19:22:37 -1948.062097 0.000000 BFGS: 9959 19:22:38 -1948.062072 0.000000 BFGS: 9960 19:22:41 -1948.062102 0.000000 BFGS: 9961 19:22:43 -1948.062074 0.000000 BFGS: 9962 19:22:44 -1948.062102 0.000000 BFGS: 9963 19:22:46 -1948.062074 0.000000 BFGS: 9964 19:22:47 -1948.062097 0.000000 BFGS: 9965 19:22:48 -1948.062077 0.000000 BFGS: 9966 19:22:51 -1948.062097 0.000000 BFGS: 9967 19:22:52 -1948.062074 0.000000 BFGS: 9968 19:22:55 -1948.062102 0.000000 BFGS: 9969 19:22:57 -1948.062074 0.000000 BFGS: 9970 19:22:58 -1948.062097 0.000000 BFGS: 9971 19:22:59 -1948.062077 0.000000 BFGS: 9972 19:23:01 -1948.062097 0.000000 BFGS: 9973 19:23:02 -1948.062074 0.000000 BFGS: 9974 19:23:03 -1948.062102 0.000000 BFGS: 9975 19:23:03 -1948.062074 0.000000 BFGS: 9976 19:23:03 -1948.062102 0.000000 BFGS: 9977 19:23:03 -1948.062074 0.000000 BFGS: 9978 19:23:04 -1948.062097 0.000000 BFGS: 9979 19:23:04 -1948.062072 0.000000 BFGS: 9980 19:23:04 -1948.062102 0.000000 BFGS: 9981 19:23:04 -1948.062074 0.000000 BFGS: 9982 19:23:04 -1948.062102 0.000000 BFGS: 9983 19:23:04 -1948.062074 0.000000 BFGS: 9984 19:23:05 -1948.062097 0.000000 BFGS: 9985 19:23:05 -1948.062077 0.000000 BFGS: 9986 19:23:05 -1948.062097 0.000000 BFGS: 9987 19:23:06 -1948.062074 0.000000 BFGS: 9988 19:23:09 -1948.062102 0.000000 BFGS: 9989 19:23:11 -1948.062074 0.000000 BFGS: 9990 19:23:14 -1948.062097 0.000000 BFGS: 9991 19:23:16 -1948.062077 0.000000 BFGS: 9992 19:23:17 -1948.062097 0.000000 BFGS: 9993 19:23:18 -1948.062074 0.000000 BFGS: 9994 19:23:19 -1948.062102 0.000000 BFGS: 9995 19:23:20 -1948.062074 0.000000 BFGS: 9996 19:23:21 -1948.062102 0.000000 BFGS: 9997 19:23:22 -1948.062074 0.000000 BFGS: 9998 19:23:22 -1948.062097 0.000000 BFGS: 9999 19:23:23 -1948.062072 0.000000 BFGS: 10000 19:23:26 -1948.062102 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.427071141847676e-07 eV/Angstrom Maximum stress component: 6.0228897524743636e-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 1.85469313e-32 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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([[12.189069247964103, 8.795855319930004e-38, 0.0], [-6.732652329471146e-37, 12.189069247964099, 0.0], [0.0, 0.0, 12.189069247964103]]) forces = [[-4.67464053e-08 5.88149436e-24 1.61320988e-22] [ 4.67464053e-08 1.93249101e-23 -5.37736628e-22] [ 4.67464053e-08 1.68042696e-24 6.99057616e-22] [-4.67464053e-08 -8.40213481e-25 3.76415639e-22] [ 6.45283953e-22 -4.67464053e-08 4.20106740e-24] [-4.30189302e-22 4.67464053e-08 5.88149436e-24] [ 3.76415639e-22 4.67464053e-08 1.59640561e-23] [ 3.76415639e-22 -4.67464053e-08 -1.42836292e-23] [ 4.20106740e-24 1.61320988e-22 -4.67464053e-08] [ 5.88149436e-24 -3.76415639e-22 4.67464053e-08] [ 2.52064044e-24 3.22641977e-22 4.67464053e-08] [-1.42836292e-23 3.76415639e-22 -4.67464053e-08] [ 4.67464053e-08 -2.52064044e-24 -1.61320988e-22] [-4.67464053e-08 -4.20106740e-24 -1.07547326e-22] [-4.67464053e-08 -8.40213481e-24 2.68868314e-22] [ 4.67464053e-08 -8.40213481e-25 -5.37736628e-23] [-6.45283953e-22 4.67464053e-08 -4.20106740e-24] [-4.30189302e-22 -4.67464053e-08 9.24234829e-24] [ 2.68868314e-22 -4.67464053e-08 -9.24234829e-24] [-5.37736628e-23 4.67464053e-08 -2.52064044e-24] [-1.76444831e-23 -1.61320988e-22 4.67464053e-08] [-4.20106740e-24 3.76415639e-22 -4.67464053e-08] [-9.24234829e-24 3.22641977e-22 -4.67464053e-08] [-2.52064044e-24 -5.37736628e-23 4.67464053e-08] [ 5.40631505e-08 3.90129583e-46 2.68868314e-22] [-5.40631505e-08 4.20106740e-25 5.37736628e-22] [-5.40631505e-08 -3.90129583e-46 4.30189302e-22] [ 5.40631505e-08 1.26032022e-24 2.68868314e-22] [-4.30189302e-22 5.40631505e-08 0.00000000e+00] [ 3.22641977e-22 -5.40631505e-08 4.20106740e-25] [ 4.30189302e-22 -5.40631505e-08 4.20106740e-25] [-2.68868314e-22 5.40631505e-08 1.26032022e-24] [ 2.07913794e-59 -3.76415639e-22 5.40631505e-08] [-1.48509853e-59 2.68868314e-22 -5.40631505e-08] [ 4.20106740e-25 1.07547326e-22 -5.40631505e-08] [ 1.26032022e-24 1.61320988e-22 5.40631505e-08] [-5.40631505e-08 3.36085392e-24 -2.68868314e-22] [ 5.40631505e-08 1.26032022e-24 2.15094651e-22] [ 5.40631505e-08 4.20106740e-24 2.15094651e-22] [-5.40631505e-08 -4.62117414e-24 1.61320988e-22] [-2.15094651e-22 -5.40631505e-08 0.00000000e+00] [ 3.22641977e-22 5.40631505e-08 -2.10053370e-24] [ 6.45283953e-22 5.40631505e-08 -2.10053370e-24] [ 5.37736628e-23 -5.40631505e-08 -7.98202807e-24] [ 3.36085392e-24 -2.68868314e-22 -5.40631505e-08] [-5.04128088e-24 2.68868314e-22 5.40631505e-08] [-2.10053370e-24 6.45283953e-22 5.40631505e-08] [-4.62117414e-24 5.37736628e-23 -5.40631505e-08] [-1.03998572e-08 9.96625370e-08 -5.37416835e-08] [ 1.03998572e-08 -9.96625370e-08 -5.37416835e-08] [ 1.03998572e-08 9.96625370e-08 5.37416835e-08] [-1.03998572e-08 -9.96625370e-08 5.37416835e-08] [-5.37416835e-08 -1.03998572e-08 9.96625370e-08] [-5.37416835e-08 1.03998572e-08 -9.96625370e-08] [ 5.37416835e-08 1.03998572e-08 9.96625370e-08] [ 5.37416835e-08 -1.03998572e-08 -9.96625370e-08] [ 9.96625370e-08 -5.37416835e-08 -1.03998572e-08] [-9.96625370e-08 -5.37416835e-08 1.03998572e-08] [ 9.96625370e-08 5.37416835e-08 1.03998572e-08] [-9.96625370e-08 5.37416835e-08 -1.03998572e-08] [-1.03998572e-08 9.96625370e-08 -5.37416835e-08] [ 1.03998572e-08 -9.96625370e-08 -5.37416835e-08] [ 1.03998572e-08 9.96625370e-08 5.37416835e-08] [-1.03998572e-08 -9.96625370e-08 5.37416835e-08] [-5.37416835e-08 -1.03998572e-08 9.96625370e-08] [-5.37416835e-08 1.03998572e-08 -9.96625370e-08] [ 5.37416835e-08 1.03998572e-08 9.96625370e-08] [ 5.37416835e-08 -1.03998572e-08 -9.96625370e-08] [ 9.96625370e-08 -5.37416835e-08 -1.03998572e-08] [-9.96625370e-08 -5.37416835e-08 1.03998572e-08] [ 9.96625370e-08 5.37416835e-08 1.03998572e-08] [-9.96625370e-08 5.37416835e-08 -1.03998572e-08] [ 1.03998572e-08 -9.96625370e-08 5.37416835e-08] [-1.03998572e-08 9.96625370e-08 5.37416835e-08] [-1.03998572e-08 -9.96625370e-08 -5.37416835e-08] [ 1.03998572e-08 9.96625370e-08 -5.37416835e-08] [ 5.37416835e-08 1.03998572e-08 -9.96625370e-08] [ 5.37416835e-08 -1.03998572e-08 9.96625370e-08] [-5.37416835e-08 -1.03998572e-08 -9.96625370e-08] [-5.37416835e-08 1.03998572e-08 9.96625370e-08] [-9.96625370e-08 5.37416835e-08 1.03998572e-08] [ 9.96625370e-08 5.37416835e-08 -1.03998572e-08] [-9.96625370e-08 -5.37416835e-08 -1.03998572e-08] [ 9.96625370e-08 -5.37416835e-08 1.03998572e-08] [ 1.03998572e-08 -9.96625370e-08 5.37416835e-08] [-1.03998572e-08 9.96625370e-08 5.37416835e-08] [-1.03998572e-08 -9.96625370e-08 -5.37416835e-08] [ 1.03998572e-08 9.96625370e-08 -5.37416835e-08] [ 5.37416835e-08 1.03998572e-08 -9.96625370e-08] [ 5.37416835e-08 -1.03998572e-08 9.96625370e-08] [-5.37416835e-08 -1.03998572e-08 -9.96625370e-08] [-5.37416835e-08 1.03998572e-08 9.96625370e-08] [-9.96625370e-08 5.37416835e-08 1.03998572e-08] [ 9.96625370e-08 5.37416835e-08 -1.03998572e-08] [-9.96625370e-08 -5.37416835e-08 -1.03998572e-08] [ 9.96625370e-08 -5.37416835e-08 1.03998572e-08] [-1.87929438e-07 -2.30182805e-07 -2.42707114e-07] [ 1.87929438e-07 2.30182805e-07 -2.42707114e-07] [ 1.87929438e-07 -2.30182805e-07 2.42707114e-07] [-1.87929438e-07 2.30182805e-07 2.42707114e-07] [-2.42707114e-07 -1.87929438e-07 -2.30182805e-07] [-2.42707114e-07 1.87929438e-07 2.30182805e-07] [ 2.42707114e-07 1.87929438e-07 -2.30182805e-07] [ 2.42707114e-07 -1.87929438e-07 2.30182805e-07] [-2.30182805e-07 -2.42707114e-07 -1.87929438e-07] [ 2.30182805e-07 -2.42707114e-07 1.87929438e-07] [-2.30182805e-07 2.42707114e-07 1.87929438e-07] [ 2.30182805e-07 2.42707114e-07 -1.87929438e-07] [-1.87929438e-07 -2.30182805e-07 -2.42707114e-07] [ 1.87929438e-07 2.30182805e-07 -2.42707114e-07] [ 1.87929438e-07 -2.30182805e-07 2.42707114e-07] [-1.87929438e-07 2.30182805e-07 2.42707114e-07] [-2.42707114e-07 -1.87929438e-07 -2.30182805e-07] [-2.42707114e-07 1.87929438e-07 2.30182805e-07] [ 2.42707114e-07 1.87929438e-07 -2.30182805e-07] [ 2.42707114e-07 -1.87929438e-07 2.30182805e-07] [-2.30182805e-07 -2.42707114e-07 -1.87929438e-07] [ 2.30182805e-07 -2.42707114e-07 1.87929438e-07] [-2.30182805e-07 2.42707114e-07 1.87929438e-07] [ 2.30182805e-07 2.42707114e-07 -1.87929438e-07] [ 1.87929438e-07 2.30182805e-07 2.42707114e-07] [-1.87929438e-07 -2.30182805e-07 2.42707114e-07] [-1.87929438e-07 2.30182805e-07 -2.42707114e-07] [ 1.87929438e-07 -2.30182805e-07 -2.42707114e-07] [ 2.42707114e-07 1.87929438e-07 2.30182805e-07] [ 2.42707114e-07 -1.87929438e-07 -2.30182805e-07] [-2.42707114e-07 -1.87929438e-07 2.30182805e-07] [-2.42707114e-07 1.87929438e-07 -2.30182805e-07] [ 2.30182805e-07 2.42707114e-07 1.87929438e-07] [-2.30182805e-07 2.42707114e-07 -1.87929438e-07] [ 2.30182805e-07 -2.42707114e-07 -1.87929438e-07] [-2.30182805e-07 -2.42707114e-07 1.87929438e-07] [ 1.87929438e-07 2.30182805e-07 2.42707114e-07] [-1.87929438e-07 -2.30182805e-07 2.42707114e-07] [-1.87929438e-07 2.30182805e-07 -2.42707114e-07] [ 1.87929438e-07 -2.30182805e-07 -2.42707114e-07] [ 2.42707114e-07 1.87929438e-07 2.30182805e-07] [ 2.42707114e-07 -1.87929438e-07 -2.30182805e-07] [-2.42707114e-07 -1.87929438e-07 2.30182805e-07] [-2.42707114e-07 1.87929438e-07 -2.30182805e-07] [ 2.30182805e-07 2.42707114e-07 1.87929438e-07] [-2.30182805e-07 2.42707114e-07 -1.87929438e-07] [ 2.30182805e-07 -2.42707114e-07 -1.87929438e-07] [-2.30182805e-07 -2.42707114e-07 1.87929438e-07]] stress = [6.02288975e-09 6.02288975e-09 6.02288975e-09 0.00000000e+00 0.00000000e+00 9.06166601e-31] energy per atom = -13.528209039365745 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0