element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_64_cdef_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0872', '1.1380403', '0.99722687', '0.80695955', '0.38246013', '0.33281708', '0.38665552', '0.67313992', '0.13368165', '0.59041421'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.80695955 0. 0. ] [0.25 0.38246013 0.25 ] [0. 0.33281708 0.38665552] [0.67313992 0.13368165 0.59041421]] spacegroup = 64 cell = [[9.0872, 0, 0], [0, 10.3416, 0], [0, 0, 9.062]] ========================================= Step Time Energy fmax BFGS: 0 14:11:29 -656.789136 0.587349 BFGS: 1 14:11:29 -656.875586 0.420137 BFGS: 2 14:11:29 -656.943848 0.214781 BFGS: 3 14:11:29 -656.957661 0.203952 BFGS: 4 14:11:29 -656.963588 0.188709 BFGS: 5 14:11:29 -656.965581 0.188925 BFGS: 6 14:11:29 -656.972698 0.180816 BFGS: 7 14:11:29 -656.979272 0.162234 BFGS: 8 14:11:29 -656.987340 0.132425 BFGS: 9 14:11:29 -656.990840 0.113610 BFGS: 10 14:11:29 -656.994808 0.097561 BFGS: 11 14:11:29 -656.999529 0.116141 BFGS: 12 14:11:29 -657.001701 0.122491 BFGS: 13 14:11:29 -657.004839 0.064261 BFGS: 14 14:11:29 -657.005698 0.039320 BFGS: 15 14:11:29 -657.006035 0.035245 BFGS: 16 14:11:29 -657.006444 0.036225 BFGS: 17 14:11:29 -657.007275 0.052293 BFGS: 18 14:11:29 -657.008306 0.046135 BFGS: 19 14:11:29 -657.009308 0.034481 BFGS: 20 14:11:29 -657.009660 0.030884 BFGS: 21 14:11:29 -657.009871 0.023260 BFGS: 22 14:11:29 -657.010142 0.025985 BFGS: 23 14:11:30 -657.010357 0.019289 BFGS: 24 14:11:30 -657.010395 0.018224 BFGS: 25 14:11:30 -657.010392 0.017505 BFGS: 26 14:11:30 -657.010158 0.016988 BFGS: 27 14:11:30 -657.010441 0.015882 BFGS: 28 14:11:30 -657.010558 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14:11:30 -657.025145 0.016008 BFGS: 55 14:11:30 -657.014769 0.013979 BFGS: 56 14:11:31 -657.015130 0.014161 BFGS: 57 14:11:31 -657.016960 0.013422 BFGS: 58 14:11:31 -657.016139 0.012592 BFGS: 59 14:11:31 -657.016460 0.011115 BFGS: 60 14:11:31 -657.016871 0.009087 BFGS: 61 14:11:31 -657.017099 0.006233 BFGS: 62 14:11:31 -657.018898 0.002883 BFGS: 63 14:11:31 -657.020091 0.000805 BFGS: 64 14:11:31 -657.020070 0.000619 BFGS: 65 14:11:31 -657.020091 0.000117 BFGS: 66 14:11:31 -657.019995 0.000102 BFGS: 67 14:11:31 -657.020064 0.000049 BFGS: 68 14:11:31 -657.020065 0.000035 BFGS: 69 14:11:31 -657.020068 0.000026 BFGS: 70 14:11:31 -657.020070 0.000007 BFGS: 71 14:11:31 -657.020072 0.000002 BFGS: 72 14:11:31 -657.020074 0.000000 BFGS: 73 14:11:31 -657.020069 0.000000 BFGS: 74 14:11:31 -657.020074 0.000000 BFGS: 75 14:11:31 -657.020075 0.000000 BFGS: 76 14:11:31 -657.020073 0.000000 BFGS: 77 14:11:31 -657.020070 0.000000 BFGS: 78 14:11:31 -657.020074 0.000000 BFGS: 79 14:11:31 -657.020075 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14:11:39 -657.020086 0.000001 BFGS: 156 14:11:39 -657.020075 0.000001 BFGS: 157 14:11:40 -657.020394 0.000097 BFGS: 158 14:11:40 -657.020072 0.000004 BFGS: 159 14:11:40 -657.020083 0.000001 BFGS: 160 14:11:40 -657.020393 0.000098 BFGS: 161 14:11:40 -657.020082 0.000001 BFGS: 162 14:11:40 -657.020083 0.000001 BFGS: 163 14:11:40 -657.020084 0.000001 BFGS: 164 14:11:40 -657.020082 0.000001 BFGS: 165 14:11:40 -657.020083 0.000001 BFGS: 166 14:11:40 -657.020083 0.000001 BFGS: 167 14:11:41 -657.020083 0.000001 BFGS: 168 14:11:41 -657.020083 0.000001 BFGS: 169 14:11:41 -657.020083 0.000001 BFGS: 170 14:11:41 -657.020083 0.000001 BFGS: 171 14:11:41 -657.020084 0.000001 BFGS: 172 14:11:41 -657.020084 0.000001 BFGS: 173 14:11:41 -657.020084 0.000001 BFGS: 174 14:11:41 -657.020084 0.000001 BFGS: 175 14:11:41 -657.020084 0.000001 BFGS: 176 14:11:41 -657.019994 0.000116 BFGS: 177 14:11:41 -657.020082 0.000005 BFGS: 178 14:11:41 -657.020069 0.000003 BFGS: 179 14:11:42 -657.020081 0.000002 BFGS: 180 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-657.020076 0.000003 BFGS: 9936 14:17:45 -657.019987 0.000115 BFGS: 9937 14:17:45 -657.020073 0.000003 BFGS: 9938 14:17:45 -657.020076 0.000003 BFGS: 9939 14:17:45 -657.020076 0.000003 BFGS: 9940 14:17:45 -657.020076 0.000003 BFGS: 9941 14:17:45 -657.020073 0.000003 BFGS: 9942 14:17:45 -657.020076 0.000003 BFGS: 9943 14:17:45 -657.020076 0.000003 BFGS: 9944 14:17:45 -657.020076 0.000003 BFGS: 9945 14:17:45 -657.020073 0.000003 BFGS: 9946 14:17:46 -657.020076 0.000003 BFGS: 9947 14:17:46 -657.020076 0.000003 BFGS: 9948 14:17:46 -657.020076 0.000003 BFGS: 9949 14:17:46 -657.020073 0.000003 BFGS: 9950 14:17:46 -657.020388 0.000096 BFGS: 9951 14:17:46 -657.020076 0.000003 BFGS: 9952 14:17:46 -657.020076 0.000003 BFGS: 9953 14:17:46 -657.020073 0.000003 BFGS: 9954 14:17:46 -657.020076 0.000003 BFGS: 9955 14:17:46 -657.020076 0.000003 BFGS: 9956 14:17:46 -657.020076 0.000003 BFGS: 9957 14:17:46 -657.020073 0.000003 BFGS: 9958 14:17:46 -657.020076 0.000003 BFGS: 9959 14:17:46 -657.020076 0.000003 BFGS: 9960 14:17:46 -657.020076 0.000003 BFGS: 9961 14:17:46 -657.020073 0.000003 BFGS: 9962 14:17:46 -657.020388 0.000096 BFGS: 9963 14:17:46 -657.020076 0.000003 BFGS: 9964 14:17:46 -657.019987 0.000115 BFGS: 9965 14:17:46 -657.019987 0.000115 BFGS: 9966 14:17:46 -657.020072 0.000003 BFGS: 9967 14:17:46 -657.020077 0.000003 BFGS: 9968 14:17:46 -657.020076 0.000003 BFGS: 9969 14:17:46 -657.020076 0.000003 BFGS: 9970 14:17:46 -657.020388 0.000096 BFGS: 9971 14:17:46 -657.020073 0.000003 BFGS: 9972 14:17:46 -657.020076 0.000003 BFGS: 9973 14:17:46 -657.020076 0.000003 BFGS: 9974 14:17:46 -657.020076 0.000003 BFGS: 9975 14:17:46 -657.020073 0.000003 BFGS: 9976 14:17:46 -657.020076 0.000003 BFGS: 9977 14:17:46 -657.020076 0.000003 BFGS: 9978 14:17:46 -657.020076 0.000003 BFGS: 9979 14:17:46 -657.020073 0.000003 BFGS: 9980 14:17:46 -657.020076 0.000003 BFGS: 9981 14:17:46 -657.020076 0.000003 BFGS: 9982 14:17:46 -657.020076 0.000003 BFGS: 9983 14:17:46 -657.020073 0.000003 BFGS: 9984 14:17:46 -657.020076 0.000003 BFGS: 9985 14:17:46 -657.020076 0.000003 BFGS: 9986 14:17:46 -657.020076 0.000003 BFGS: 9987 14:17:46 -657.020073 0.000003 BFGS: 9988 14:17:46 -657.020076 0.000003 BFGS: 9989 14:17:46 -657.020076 0.000003 BFGS: 9990 14:17:46 -657.020076 0.000003 BFGS: 9991 14:17:46 -657.020073 0.000003 BFGS: 9992 14:17:46 -657.020076 0.000003 BFGS: 9993 14:17:46 -657.020076 0.000003 BFGS: 9994 14:17:46 -657.020076 0.000003 BFGS: 9995 14:17:46 -657.020073 0.000003 BFGS: 9996 14:17:46 -657.019987 0.000115 BFGS: 9997 14:17:46 -657.020076 0.000003 BFGS: 9998 14:17:46 -657.020388 0.000096 BFGS: 9999 14:17:46 -657.020076 0.000003 BFGS: 10000 14:17:46 -657.020073 0.000003 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.2120461155990495e-06 eV/Angstrom Maximum stress component: 7.75166461156171e-08 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 7.71367118e-34] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.68911310e-34] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [7.80401892e-01 8.58840431e-17 1.47341253e-36] [2.19598108e-01 5.00000000e-01 5.00000000e-01] [2.80401892e-01 5.00000000e-01 1.29368031e-36] [7.19598108e-01 8.58840431e-17 5.00000000e-01] [2.19598108e-01 8.58840431e-17 0.00000000e+00] [7.80401892e-01 5.00000000e-01 5.00000000e-01] [7.19598108e-01 5.00000000e-01 0.00000000e+00] [2.80401892e-01 8.58840431e-17 5.00000000e-01] [2.50000000e-01 3.75686677e-01 2.50000000e-01] [7.50000000e-01 1.24313323e-01 7.50000000e-01] [7.50000000e-01 8.75686677e-01 2.50000000e-01] [2.50000000e-01 6.24313323e-01 7.50000000e-01] [7.50000000e-01 6.24313323e-01 7.50000000e-01] [2.50000000e-01 8.75686677e-01 2.50000000e-01] [2.50000000e-01 1.24313323e-01 7.50000000e-01] [7.50000000e-01 3.75686677e-01 2.50000000e-01] [1.00000000e+00 3.56439595e-01 4.03928401e-01] [1.00000000e+00 1.43560405e-01 9.03928401e-01] [1.00000000e+00 8.56439595e-01 9.60715986e-02] [1.00000000e+00 6.43560405e-01 5.96071599e-01] [5.00000000e-01 8.56439595e-01 4.03928401e-01] [5.00000000e-01 6.43560405e-01 9.03928401e-01] [5.00000000e-01 3.56439595e-01 9.60715986e-02] [5.00000000e-01 1.43560405e-01 5.96071599e-01] [6.81457822e-01 1.30014330e-01 5.87000998e-01] [3.18542178e-01 3.69985670e-01 8.70009983e-02] [3.18542178e-01 6.30014330e-01 9.12999002e-01] [6.81457822e-01 8.69985670e-01 4.12999002e-01] [1.81457822e-01 6.30014330e-01 5.87000998e-01] [8.18542178e-01 8.69985670e-01 8.70009983e-02] [8.18542178e-01 1.30014330e-01 9.12999002e-01] [1.81457822e-01 3.69985670e-01 4.12999002e-01] [3.18542178e-01 8.69985670e-01 4.12999002e-01] [6.81457822e-01 6.30014330e-01 9.12999002e-01] [6.81457822e-01 3.69985670e-01 8.70009983e-02] [3.18542178e-01 1.30014330e-01 5.87000998e-01] [8.18542178e-01 3.69985670e-01 4.12999002e-01] [1.81457822e-01 1.30014330e-01 9.12999002e-01] [1.81457822e-01 8.69985670e-01 8.70009983e-02] [8.18542178e-01 6.30014330e-01 5.87000998e-01]] cellpar = Cell([[8.894356556813825, 2.6383955380219226e-37, 0.0], [1.8250940948879744e-36, 10.554900564065306, 0.0], [0.0, 0.0, 9.177035065687637]]) forces = [[ 4.20984610e-29 1.24879626e-66 0.00000000e+00] [-8.77051271e-30 6.66107873e-29 -1.44788084e-29] [ 5.61312813e-29 3.33053937e-29 0.00000000e+00] [ 1.92951280e-29 -3.20044017e-29 -3.61970209e-30] [-1.66639741e-29 -4.16317421e-30 1.44788084e-29] [-4.20984610e-29 -4.99580905e-29 -1.44788084e-29] [-3.50820508e-30 -1.66526968e-29 -2.89576168e-29] [-3.50820508e-29 4.99580905e-29 -1.44788084e-29] [ 6.73711508e-07 1.99847783e-44 0.00000000e+00] [-6.73711508e-07 -1.99847783e-44 0.00000000e+00] [ 6.73711508e-07 1.99847783e-44 7.23940419e-30] [-6.73711508e-07 -1.99847783e-44 0.00000000e+00] [-6.73711508e-07 -1.99847783e-44 1.44788084e-29] [ 6.73711508e-07 1.99847783e-44 -1.44788084e-29] [-6.73711508e-07 -1.99847783e-44 7.23940419e-30] [ 6.73711508e-07 1.99847783e-44 -1.44788084e-29] [ 1.40328203e-29 -6.03545349e-08 1.44788084e-29] [-5.26230762e-30 6.03545349e-08 -2.08132870e-29] [ 1.05246152e-29 -6.03545349e-08 -2.71477657e-29] [-1.40328203e-29 6.03545349e-08 -1.44788084e-29] [-1.40328203e-29 6.03545349e-08 5.79152335e-29] [ 7.01641016e-30 -6.03545349e-08 7.23940419e-30] [-1.05246152e-29 6.03545349e-08 -3.07674678e-29] [ 1.05246152e-29 -6.03545349e-08 0.00000000e+00] [ 1.40328203e-29 2.07303406e-07 1.24350828e-06] [-2.80656407e-29 -2.07303406e-07 1.24350828e-06] [ 3.58457402e-44 2.07303406e-07 -1.24350828e-06] [ 1.40328203e-29 -2.07303406e-07 -1.24350828e-06] [ 1.40328203e-29 2.07303406e-07 1.24350828e-06] [-2.80656407e-29 -2.07303406e-07 1.24350828e-06] [ 3.58457402e-44 2.07303406e-07 -1.24350828e-06] [ 1.40328203e-29 -2.07303406e-07 -1.24350828e-06] [ 2.21204612e-06 5.71587864e-07 2.06035370e-06] [-2.21204612e-06 -5.71587864e-07 2.06035370e-06] [-2.21204612e-06 5.71587864e-07 -2.06035370e-06] [ 2.21204612e-06 -5.71587864e-07 -2.06035370e-06] [ 2.21204612e-06 5.71587864e-07 2.06035370e-06] [-2.21204612e-06 -5.71587864e-07 2.06035370e-06] [-2.21204612e-06 5.71587864e-07 -2.06035370e-06] [ 2.21204612e-06 -5.71587864e-07 -2.06035370e-06] [-2.21204612e-06 -5.71587864e-07 -2.06035370e-06] [ 2.21204612e-06 5.71587864e-07 -2.06035370e-06] [ 2.21204612e-06 -5.71587864e-07 2.06035370e-06] [-2.21204612e-06 5.71587864e-07 2.06035370e-06] [-2.21204612e-06 -5.71587864e-07 -2.06035370e-06] [ 2.21204612e-06 5.71587864e-07 -2.06035370e-06] [ 2.21204612e-06 -5.71587864e-07 2.06035370e-06] [-2.21204612e-06 5.71587864e-07 2.06035370e-06]] stress = [-7.75166461e-08 -7.62190118e-08 -8.80496829e-09 0.00000000e+00 0.00000000e+00 1.05036868e-33] energy per atom = -13.687918178840198 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0