element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_163_ghi_i Parameter names: ['a', 'c/a', '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: ['8.293', '0.90952611', '0.8005223', '0.83505567', '0.14328518', '0.5881771', '0.64929852', '0.93929332', '0.57255935'] 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 = [[0.5 0. 0. ] [0.1994777 0.8005223 0.25 ] [0.14328518 0.30822951 0.5881771 ] [0.93929332 0.2899948 0.57255935]] spacegroup = 163 cell = [[8.293, 0, 0], [-4.1465, 7.1819486735843, 0], [0, 0, 7.5427]] ========================================= Step Time Energy fmax BFGS: 0 09:12:29 -485.505069 2.506848 BFGS: 1 09:12:29 -486.423953 1.285525 BFGS: 2 09:12:29 -486.897248 0.315075 BFGS: 3 09:12:29 -486.930734 0.254937 BFGS: 4 09:12:29 -486.960428 0.231555 BFGS: 5 09:12:29 -486.973809 0.215117 BFGS: 6 09:12:29 -486.979529 0.201010 BFGS: 7 09:12:29 -486.983518 0.191352 BFGS: 8 09:12:29 -486.991433 0.173421 BFGS: 9 09:12:29 -487.003005 0.163449 BFGS: 10 09:12:29 -487.015114 0.173950 BFGS: 11 09:12:29 -487.025684 0.114086 BFGS: 12 09:12:29 -487.029388 0.062824 BFGS: 13 09:12:29 -487.031671 0.055623 BFGS: 14 09:12:29 -487.033338 0.061521 BFGS: 15 09:12:29 -487.033964 0.047016 BFGS: 16 09:12:29 -487.034826 0.041237 BFGS: 17 09:12:29 -487.035168 0.040557 BFGS: 18 09:12:29 -487.035498 0.036301 BFGS: 19 09:12:29 -487.035825 0.033159 BFGS: 20 09:12:29 -487.035950 0.028262 BFGS: 21 09:12:30 -487.036016 0.025621 BFGS: 22 09:12:30 -487.036041 0.024194 BFGS: 23 09:12:30 -487.036093 0.021550 BFGS: 24 09:12:30 -487.036230 0.023221 BFGS: 25 09:12:30 -487.036498 0.032315 BFGS: 26 09:12:30 -487.036808 0.030319 BFGS: 27 09:12:30 -487.036833 0.015058 BFGS: 28 09:12:30 -487.036882 0.002917 BFGS: 29 09:12:30 -487.036899 0.000196 BFGS: 30 09:12:30 -487.036911 0.000021 BFGS: 31 09:12:30 -487.036898 0.000001 BFGS: 32 09:12:30 -487.036909 0.000000 BFGS: 33 09:12:30 -487.036895 0.000001 BFGS: 34 09:12:30 -487.036907 0.000000 BFGS: 35 09:12:30 -487.036904 0.000000 BFGS: 36 09:12:30 -487.036906 0.000000 BFGS: 37 09:12:30 -487.036906 0.000000 BFGS: 38 09:12:30 -487.036907 0.000000 BFGS: 39 09:12:30 -487.036904 0.000000 BFGS: 40 09:12:30 -487.036907 0.000000 BFGS: 41 09:12:30 -487.036905 0.000000 BFGS: 42 09:12:30 -487.036907 0.000000 BFGS: 43 09:12:30 -487.036905 0.000000 BFGS: 44 09:12:30 -487.036907 0.000000 BFGS: 45 09:12:30 -487.036905 0.000000 BFGS: 46 09:12:30 -487.036907 0.000000 BFGS: 47 09:12:30 -487.036905 0.000000 BFGS: 48 09:12:30 -487.036907 0.000000 BFGS: 49 09:12:30 -487.036905 0.000000 BFGS: 50 09:12:30 -487.036907 0.000000 BFGS: 51 09:12:30 -487.036905 0.000000 BFGS: 52 09:12:30 -487.036907 0.000000 BFGS: 53 09:12:30 -487.036905 0.000000 BFGS: 54 09:12:30 -487.036907 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9765 09:15:38 -487.036905 0.000000 BFGS: 9766 09:15:38 -487.036907 0.000000 BFGS: 9767 09:15:38 -487.036905 0.000000 BFGS: 9768 09:15:38 -487.036907 0.000000 BFGS: 9769 09:15:38 -487.036905 0.000000 BFGS: 9770 09:15:38 -487.036907 0.000000 BFGS: 9771 09:15:38 -487.036905 0.000000 BFGS: 9772 09:15:38 -487.036907 0.000000 BFGS: 9773 09:15:38 -487.036905 0.000000 BFGS: 9774 09:15:38 -487.036907 0.000000 BFGS: 9775 09:15:38 -487.036905 0.000000 BFGS: 9776 09:15:38 -487.036907 0.000000 BFGS: 9777 09:15:38 -487.036905 0.000000 BFGS: 9778 09:15:38 -487.036907 0.000000 BFGS: 9779 09:15:38 -487.036905 0.000000 BFGS: 9780 09:15:38 -487.036907 0.000000 BFGS: 9781 09:15:39 -487.036905 0.000000 BFGS: 9782 09:15:39 -487.036907 0.000000 BFGS: 9783 09:15:39 -487.036905 0.000000 BFGS: 9784 09:15:39 -487.036907 0.000000 BFGS: 9785 09:15:39 -487.036905 0.000000 BFGS: 9786 09:15:39 -487.036907 0.000000 BFGS: 9787 09:15:39 -487.036905 0.000000 BFGS: 9788 09:15:39 -487.036907 0.000000 BFGS: 9789 09:15:39 -487.036905 0.000000 BFGS: 9790 09:15:39 -487.036907 0.000000 BFGS: 9791 09:15:39 -487.036905 0.000000 BFGS: 9792 09:15:39 -487.036907 0.000000 BFGS: 9793 09:15:39 -487.036905 0.000000 BFGS: 9794 09:15:39 -487.036907 0.000000 BFGS: 9795 09:15:39 -487.036905 0.000000 BFGS: 9796 09:15:39 -487.036907 0.000000 BFGS: 9797 09:15:39 -487.036905 0.000000 BFGS: 9798 09:15:39 -487.036907 0.000000 BFGS: 9799 09:15:39 -487.036905 0.000000 BFGS: 9800 09:15:39 -487.036907 0.000000 BFGS: 9801 09:15:39 -487.036905 0.000000 BFGS: 9802 09:15:39 -487.036907 0.000000 BFGS: 9803 09:15:39 -487.036905 0.000000 BFGS: 9804 09:15:39 -487.036907 0.000000 BFGS: 9805 09:15:39 -487.036905 0.000000 BFGS: 9806 09:15:39 -487.036907 0.000000 BFGS: 9807 09:15:39 -487.036905 0.000000 BFGS: 9808 09:15:39 -487.036907 0.000000 BFGS: 9809 09:15:39 -487.036905 0.000000 BFGS: 9810 09:15:39 -487.036907 0.000000 BFGS: 9811 09:15:39 -487.036905 0.000000 BFGS: 9812 09:15:39 -487.036907 0.000000 BFGS: 9813 09:15:39 -487.036905 0.000000 BFGS: 9814 09:15:39 -487.036907 0.000000 BFGS: 9815 09:15:39 -487.036905 0.000000 BFGS: 9816 09:15:39 -487.036907 0.000000 BFGS: 9817 09:15:39 -487.036905 0.000000 BFGS: 9818 09:15:39 -487.036907 0.000000 BFGS: 9819 09:15:39 -487.036905 0.000000 BFGS: 9820 09:15:39 -487.036907 0.000000 BFGS: 9821 09:15:39 -487.036905 0.000000 BFGS: 9822 09:15:39 -487.036907 0.000000 BFGS: 9823 09:15:39 -487.036905 0.000000 BFGS: 9824 09:15:39 -487.036907 0.000000 BFGS: 9825 09:15:39 -487.036905 0.000000 BFGS: 9826 09:15:39 -487.036907 0.000000 BFGS: 9827 09:15:39 -487.036905 0.000000 BFGS: 9828 09:15:39 -487.036907 0.000000 BFGS: 9829 09:15:39 -487.036905 0.000000 BFGS: 9830 09:15:39 -487.036907 0.000000 BFGS: 9831 09:15:39 -487.036905 0.000000 BFGS: 9832 09:15:39 -487.036907 0.000000 BFGS: 9833 09:15:39 -487.036905 0.000000 BFGS: 9834 09:15:39 -487.036907 0.000000 BFGS: 9835 09:15:40 -487.036905 0.000000 BFGS: 9836 09:15:40 -487.036907 0.000000 BFGS: 9837 09:15:40 -487.036905 0.000000 BFGS: 9838 09:15:40 -487.036907 0.000000 BFGS: 9839 09:15:40 -487.036905 0.000000 BFGS: 9840 09:15:40 -487.036907 0.000000 BFGS: 9841 09:15:40 -487.036905 0.000000 BFGS: 9842 09:15:40 -487.036907 0.000000 BFGS: 9843 09:15:40 -487.036905 0.000000 BFGS: 9844 09:15:40 -487.036907 0.000000 BFGS: 9845 09:15:40 -487.036905 0.000000 BFGS: 9846 09:15:40 -487.036907 0.000000 BFGS: 9847 09:15:40 -487.036905 0.000000 BFGS: 9848 09:15:40 -487.036907 0.000000 BFGS: 9849 09:15:40 -487.036905 0.000000 BFGS: 9850 09:15:40 -487.036907 0.000000 BFGS: 9851 09:15:40 -487.036905 0.000000 BFGS: 9852 09:15:40 -487.036907 0.000000 BFGS: 9853 09:15:40 -487.036905 0.000000 BFGS: 9854 09:15:40 -487.036907 0.000000 BFGS: 9855 09:15:40 -487.036905 0.000000 BFGS: 9856 09:15:40 -487.036907 0.000000 BFGS: 9857 09:15:40 -487.036905 0.000000 BFGS: 9858 09:15:40 -487.036907 0.000000 BFGS: 9859 09:15:40 -487.036905 0.000000 BFGS: 9860 09:15:40 -487.036907 0.000000 BFGS: 9861 09:15:40 -487.036905 0.000000 BFGS: 9862 09:15:40 -487.036907 0.000000 BFGS: 9863 09:15:40 -487.036905 0.000000 BFGS: 9864 09:15:40 -487.036907 0.000000 BFGS: 9865 09:15:40 -487.036905 0.000000 BFGS: 9866 09:15:40 -487.036907 0.000000 BFGS: 9867 09:15:40 -487.036905 0.000000 BFGS: 9868 09:15:40 -487.036907 0.000000 BFGS: 9869 09:15:40 -487.036905 0.000000 BFGS: 9870 09:15:40 -487.036907 0.000000 BFGS: 9871 09:15:40 -487.036905 0.000000 BFGS: 9872 09:15:40 -487.036907 0.000000 BFGS: 9873 09:15:40 -487.036905 0.000000 BFGS: 9874 09:15:40 -487.036907 0.000000 BFGS: 9875 09:15:40 -487.036905 0.000000 BFGS: 9876 09:15:40 -487.036907 0.000000 BFGS: 9877 09:15:40 -487.036905 0.000000 BFGS: 9878 09:15:40 -487.036907 0.000000 BFGS: 9879 09:15:40 -487.036905 0.000000 BFGS: 9880 09:15:40 -487.036907 0.000000 BFGS: 9881 09:15:40 -487.036905 0.000000 BFGS: 9882 09:15:40 -487.036907 0.000000 BFGS: 9883 09:15:40 -487.036905 0.000000 BFGS: 9884 09:15:40 -487.036907 0.000000 BFGS: 9885 09:15:40 -487.036905 0.000000 BFGS: 9886 09:15:40 -487.036907 0.000000 BFGS: 9887 09:15:40 -487.036905 0.000000 BFGS: 9888 09:15:40 -487.036907 0.000000 BFGS: 9889 09:15:40 -487.036905 0.000000 BFGS: 9890 09:15:40 -487.036907 0.000000 BFGS: 9891 09:15:40 -487.036905 0.000000 BFGS: 9892 09:15:40 -487.036907 0.000000 BFGS: 9893 09:15:40 -487.036905 0.000000 BFGS: 9894 09:15:40 -487.036907 0.000000 BFGS: 9895 09:15:40 -487.036905 0.000000 BFGS: 9896 09:15:40 -487.036907 0.000000 BFGS: 9897 09:15:40 -487.036905 0.000000 BFGS: 9898 09:15:40 -487.036907 0.000000 BFGS: 9899 09:15:40 -487.036905 0.000000 BFGS: 9900 09:15:40 -487.036907 0.000000 BFGS: 9901 09:15:40 -487.036905 0.000000 BFGS: 9902 09:15:40 -487.036907 0.000000 BFGS: 9903 09:15:40 -487.036905 0.000000 BFGS: 9904 09:15:40 -487.036907 0.000000 BFGS: 9905 09:15:40 -487.036905 0.000000 BFGS: 9906 09:15:40 -487.036907 0.000000 BFGS: 9907 09:15:40 -487.036905 0.000000 BFGS: 9908 09:15:40 -487.036907 0.000000 BFGS: 9909 09:15:40 -487.036905 0.000000 BFGS: 9910 09:15:40 -487.036907 0.000000 BFGS: 9911 09:15:40 -487.036905 0.000000 BFGS: 9912 09:15:40 -487.036907 0.000000 BFGS: 9913 09:15:40 -487.036905 0.000000 BFGS: 9914 09:15:40 -487.036907 0.000000 BFGS: 9915 09:15:40 -487.036905 0.000000 BFGS: 9916 09:15:40 -487.036907 0.000000 BFGS: 9917 09:15:40 -487.036905 0.000000 BFGS: 9918 09:15:40 -487.036907 0.000000 BFGS: 9919 09:15:40 -487.036905 0.000000 BFGS: 9920 09:15:40 -487.036907 0.000000 BFGS: 9921 09:15:40 -487.036905 0.000000 BFGS: 9922 09:15:40 -487.036907 0.000000 BFGS: 9923 09:15:40 -487.036905 0.000000 BFGS: 9924 09:15:40 -487.036907 0.000000 BFGS: 9925 09:15:40 -487.036905 0.000000 BFGS: 9926 09:15:40 -487.036907 0.000000 BFGS: 9927 09:15:40 -487.036905 0.000000 BFGS: 9928 09:15:40 -487.036907 0.000000 BFGS: 9929 09:15:40 -487.036905 0.000000 BFGS: 9930 09:15:40 -487.036907 0.000000 BFGS: 9931 09:15:40 -487.036905 0.000000 BFGS: 9932 09:15:40 -487.036907 0.000000 BFGS: 9933 09:15:41 -487.036905 0.000000 BFGS: 9934 09:15:41 -487.036907 0.000000 BFGS: 9935 09:15:41 -487.036905 0.000000 BFGS: 9936 09:15:41 -487.036907 0.000000 BFGS: 9937 09:15:41 -487.036905 0.000000 BFGS: 9938 09:15:41 -487.036907 0.000000 BFGS: 9939 09:15:41 -487.036905 0.000000 BFGS: 9940 09:15:41 -487.036907 0.000000 BFGS: 9941 09:15:41 -487.036905 0.000000 BFGS: 9942 09:15:41 -487.036907 0.000000 BFGS: 9943 09:15:41 -487.036905 0.000000 BFGS: 9944 09:15:41 -487.036907 0.000000 BFGS: 9945 09:15:41 -487.036905 0.000000 BFGS: 9946 09:15:41 -487.036907 0.000000 BFGS: 9947 09:15:41 -487.036905 0.000000 BFGS: 9948 09:15:41 -487.036907 0.000000 BFGS: 9949 09:15:41 -487.036905 0.000000 BFGS: 9950 09:15:41 -487.036907 0.000000 BFGS: 9951 09:15:41 -487.036905 0.000000 BFGS: 9952 09:15:41 -487.036907 0.000000 BFGS: 9953 09:15:41 -487.036905 0.000000 BFGS: 9954 09:15:41 -487.036907 0.000000 BFGS: 9955 09:15:41 -487.036905 0.000000 BFGS: 9956 09:15:41 -487.036907 0.000000 BFGS: 9957 09:15:41 -487.036905 0.000000 BFGS: 9958 09:15:41 -487.036907 0.000000 BFGS: 9959 09:15:41 -487.036905 0.000000 BFGS: 9960 09:15:41 -487.036907 0.000000 BFGS: 9961 09:15:41 -487.036905 0.000000 BFGS: 9962 09:15:41 -487.036907 0.000000 BFGS: 9963 09:15:41 -487.036905 0.000000 BFGS: 9964 09:15:41 -487.036907 0.000000 BFGS: 9965 09:15:41 -487.036905 0.000000 BFGS: 9966 09:15:41 -487.036907 0.000000 BFGS: 9967 09:15:41 -487.036905 0.000000 BFGS: 9968 09:15:41 -487.036907 0.000000 BFGS: 9969 09:15:41 -487.036905 0.000000 BFGS: 9970 09:15:41 -487.036907 0.000000 BFGS: 9971 09:15:41 -487.036905 0.000000 BFGS: 9972 09:15:41 -487.036907 0.000000 BFGS: 9973 09:15:41 -487.036905 0.000000 BFGS: 9974 09:15:41 -487.036907 0.000000 BFGS: 9975 09:15:41 -487.036905 0.000000 BFGS: 9976 09:15:41 -487.036907 0.000000 BFGS: 9977 09:15:41 -487.036905 0.000000 BFGS: 9978 09:15:41 -487.036907 0.000000 BFGS: 9979 09:15:41 -487.036905 0.000000 BFGS: 9980 09:15:41 -487.036907 0.000000 BFGS: 9981 09:15:41 -487.036905 0.000000 BFGS: 9982 09:15:41 -487.036907 0.000000 BFGS: 9983 09:15:41 -487.036905 0.000000 BFGS: 9984 09:15:41 -487.036907 0.000000 BFGS: 9985 09:15:41 -487.036905 0.000000 BFGS: 9986 09:15:41 -487.036907 0.000000 BFGS: 9987 09:15:41 -487.036905 0.000000 BFGS: 9988 09:15:41 -487.036907 0.000000 BFGS: 9989 09:15:41 -487.036905 0.000000 BFGS: 9990 09:15:41 -487.036907 0.000000 BFGS: 9991 09:15:41 -487.036905 0.000000 BFGS: 9992 09:15:41 -487.036907 0.000000 BFGS: 9993 09:15:41 -487.036905 0.000000 BFGS: 9994 09:15:41 -487.036907 0.000000 BFGS: 9995 09:15:41 -487.036905 0.000000 BFGS: 9996 09:15:41 -487.036907 0.000000 BFGS: 9997 09:15:41 -487.036905 0.000000 BFGS: 9998 09:15:41 -487.036907 0.000000 BFGS: 9999 09:15:41 -487.036905 0.000000 BFGS: 10000 09:15:41 -487.036907 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.5207292733515004e-07 eV/Angstrom Maximum stress component: 2.7907430353805848e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 2.23291558e-32 0.00000000e+00] [3.90623214e-14 5.00000000e-01 1.91005558e-51] [5.00000000e-01 5.00000000e-01 1.17032307e-51] [3.90623214e-14 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.23296784e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.99112736e-01 8.00887264e-01 2.50000000e-01] [1.99112736e-01 3.98225471e-01 2.50000000e-01] [6.01774529e-01 8.00887264e-01 2.50000000e-01] [8.00887264e-01 1.99112736e-01 7.50000000e-01] [8.00887264e-01 6.01774529e-01 7.50000000e-01] [3.98225471e-01 1.99112736e-01 7.50000000e-01] [1.41033845e-01 3.12212217e-01 5.75688513e-01] [6.87787783e-01 8.28821628e-01 5.75688513e-01] [1.71178372e-01 8.58966155e-01 5.75688513e-01] [6.87787783e-01 8.58966155e-01 9.24311487e-01] [1.71178372e-01 3.12212217e-01 9.24311487e-01] [1.41033845e-01 8.28821628e-01 9.24311487e-01] [8.58966155e-01 6.87787783e-01 4.24311487e-01] [3.12212217e-01 1.71178372e-01 4.24311487e-01] [8.28821628e-01 1.41033845e-01 4.24311487e-01] [3.12212217e-01 1.41033845e-01 7.56885125e-02] [8.28821628e-01 6.87787783e-01 7.56885125e-02] [8.58966155e-01 1.71178372e-01 7.56885125e-02] [9.39062864e-01 2.93371921e-01 5.76668005e-01] [7.06628079e-01 6.45690944e-01 5.76668005e-01] [3.54309056e-01 6.09371355e-02 5.76668005e-01] [7.06628079e-01 6.09371355e-02 9.23331995e-01] [3.54309056e-01 2.93371921e-01 9.23331995e-01] [9.39062864e-01 6.45690944e-01 9.23331995e-01] [6.09371355e-02 7.06628079e-01 4.23331995e-01] [2.93371921e-01 3.54309056e-01 4.23331995e-01] [6.45690944e-01 9.39062864e-01 4.23331995e-01] [2.93371921e-01 9.39062864e-01 7.66680051e-02] [6.45690944e-01 7.06628079e-01 7.66680051e-02] [6.09371355e-02 3.54309056e-01 7.66680051e-02]] cellpar = Cell([[8.356020768969824, 1.9001858469172434e-18, -9.139504608607356e-39], [-4.178010384484912, 7.236526260478256, 1.2530008102084773e-36], [1.2497188660332842e-36, -7.563170025450323e-36, 7.565033385205661]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.35546750e-08 -1.35992980e-08 1.00122383e-22] [ 4.36173222e-23 2.71985959e-08 1.66870639e-23] [-2.35546750e-08 -1.35992980e-08 2.08588298e-23] [-2.35546750e-08 1.35992980e-08 -6.67482555e-23] [-4.36173222e-23 -2.71985959e-08 -1.66870639e-23] [ 2.35546750e-08 1.35992980e-08 -4.17176597e-24] [ 1.52072927e-07 2.71762157e-08 -4.09063445e-08] [-9.95717568e-08 1.18110910e-07 -4.09063445e-08] [-5.25011705e-08 -1.45287126e-07 -4.09063445e-08] [ 5.25011705e-08 -1.45287126e-07 4.09063445e-08] [-1.52072927e-07 2.71762157e-08 4.09063445e-08] [ 9.95717568e-08 1.18110910e-07 4.09063445e-08] [-1.52072927e-07 -2.71762157e-08 4.09063445e-08] [ 9.95717568e-08 -1.18110910e-07 4.09063445e-08] [ 5.25011705e-08 1.45287126e-07 4.09063445e-08] [-5.25011705e-08 1.45287126e-07 -4.09063445e-08] [ 1.52072927e-07 -2.71762157e-08 -4.09063445e-08] [-9.95717568e-08 -1.18110910e-07 -4.09063445e-08] [-6.16281297e-08 -1.95301637e-08 1.65671866e-09] [ 4.77276827e-08 -4.36064441e-08 1.65671866e-09] [ 1.39004470e-08 6.31366078e-08 1.65671866e-09] [-1.39004470e-08 6.31366078e-08 -1.65671866e-09] [ 6.16281297e-08 -1.95301637e-08 -1.65671866e-09] [-4.77276827e-08 -4.36064441e-08 -1.65671866e-09] [ 6.16281297e-08 1.95301637e-08 -1.65671866e-09] [-4.77276827e-08 4.36064441e-08 -1.65671866e-09] [-1.39004470e-08 -6.31366078e-08 -1.65671866e-09] [ 1.39004470e-08 -6.31366078e-08 1.65671866e-09] [-6.16281297e-08 1.95301637e-08 1.65671866e-09] [ 4.77276827e-08 4.36064441e-08 1.65671866e-09]] stress = [ 2.04214355e-09 2.04214355e-09 2.79074304e-09 -1.69157347e-45 -1.46074596e-45 8.51958321e-25] energy per atom = -13.528802960536414 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0