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_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_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 11:23:46 -688.583233 3.4317 BFGS: 1 11:23:46 -690.181550 1.5917 BFGS: 2 11:23:46 -690.789942 0.3930 BFGS: 3 11:23:46 -690.836610 0.3037 BFGS: 4 11:23:46 -690.870074 0.2006 BFGS: 5 11:23:46 -690.885642 0.1976 BFGS: 6 11:23:47 -690.891180 0.2055 BFGS: 7 11:23:47 -690.893052 0.2077 BFGS: 8 11:23:47 -690.895858 0.2030 BFGS: 9 11:23:47 -690.901059 0.1828 BFGS: 10 11:23:47 -690.910524 0.1835 BFGS: 11 11:23:47 -690.921522 0.1709 BFGS: 12 11:23:47 -690.929218 0.1029 BFGS: 13 11:23:47 -690.931716 0.0638 BFGS: 14 11:23:47 -690.932466 0.0490 BFGS: 15 11:23:47 -690.932997 0.0252 BFGS: 16 11:23:47 -690.933161 0.0231 BFGS: 17 11:23:47 -690.933254 0.0232 BFGS: 18 11:23:47 -690.933279 0.0220 BFGS: 19 11:23:47 -690.933351 0.0232 BFGS: 20 11:23:47 -690.933576 0.0266 BFGS: 21 11:23:47 -690.933986 0.0329 BFGS: 22 11:23:47 -690.934208 0.0257 BFGS: 23 11:23:47 -690.932697 0.0125 BFGS: 24 11:23:47 -690.933025 0.0104 BFGS: 25 11:23:47 -690.933083 0.0136 BFGS: 26 11:23:47 -690.933174 0.0161 BFGS: 27 11:23:47 -690.933242 0.0120 BFGS: 28 11:23:47 -690.933306 0.0041 BFGS: 29 11:23:47 -690.933325 0.0005 BFGS: 30 11:23:47 -690.933323 0.0000 BFGS: 31 11:23:47 -690.933326 0.0000 BFGS: 32 11:23:47 -690.933315 0.0000 BFGS: 33 11:23:47 -690.933319 0.0000 BFGS: 34 11:23:47 -690.933317 0.0000 BFGS: 35 11:23:47 -690.933322 0.0000 BFGS: 36 11:23:47 -690.933318 0.0000 BFGS: 37 11:23:47 -690.933318 0.0000 BFGS: 38 11:23:47 -690.933317 0.0000 BFGS: 39 11:23:47 -690.933315 0.0000 BFGS: 40 11:23:47 -690.933319 0.0000 BFGS: 41 11:23:47 -690.933316 0.0000 BFGS: 42 11:23:48 -690.933322 0.0000 BFGS: 43 11:23:48 -690.933316 0.0000 BFGS: 44 11:23:48 -690.933314 0.0000 BFGS: 45 11:23:48 -690.933319 0.0000 BFGS: 46 11:23:48 -690.933323 0.0000 BFGS: 47 11:23:48 -690.933312 0.0000 BFGS: 48 11:23:48 -690.933316 0.0000 BFGS: 49 11:23:48 -690.933317 0.0000 BFGS: 50 11:23:48 -690.933319 0.0000 BFGS: 51 11:23:48 -690.933322 0.0000 BFGS: 52 11:23:48 -690.933317 0.0000 BFGS: 53 11:23:48 -690.933317 0.0000 BFGS: 54 11:23:48 -690.933325 0.0000 BFGS: 55 11:23:48 -690.933318 0.0000 BFGS: 56 11:23:48 -690.933315 0.0000 BFGS: 57 11:23:48 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0.0000 BFGS: 9753 11:27:26 -690.933315 0.0000 BFGS: 9754 11:27:26 -690.933318 0.0000 BFGS: 9755 11:27:26 -690.933316 0.0000 BFGS: 9756 11:27:26 -690.933321 0.0000 BFGS: 9757 11:27:26 -690.933315 0.0000 BFGS: 9758 11:27:26 -690.933318 0.0000 BFGS: 9759 11:27:26 -690.933319 0.0000 BFGS: 9760 11:27:26 -690.933316 0.0000 BFGS: 9761 11:27:26 -690.933321 0.0000 BFGS: 9762 11:27:26 -690.933315 0.0000 BFGS: 9763 11:27:26 -690.933318 0.0000 BFGS: 9764 11:27:26 -690.933318 0.0000 BFGS: 9765 11:27:26 -690.933317 0.0000 BFGS: 9766 11:27:26 -690.933318 0.0000 BFGS: 9767 11:27:26 -690.933317 0.0000 BFGS: 9768 11:27:26 -690.933317 0.0000 BFGS: 9769 11:27:26 -690.933321 0.0000 BFGS: 9770 11:27:26 -690.933315 0.0000 BFGS: 9771 11:27:26 -690.933318 0.0000 BFGS: 9772 11:27:26 -690.933318 0.0000 BFGS: 9773 11:27:26 -690.933318 0.0000 BFGS: 9774 11:27:26 -690.933315 0.0000 BFGS: 9775 11:27:26 -690.933322 0.0000 BFGS: 9776 11:27:26 -690.933314 0.0000 BFGS: 9777 11:27:26 -690.933318 0.0000 BFGS: 9778 11:27:26 -690.933320 0.0000 BFGS: 9779 11:27:26 -690.933316 0.0000 BFGS: 9780 11:27:26 -690.933317 0.0000 BFGS: 9781 11:27:26 -690.933317 0.0000 BFGS: 9782 11:27:26 -690.933317 0.0000 BFGS: 9783 11:27:26 -690.933317 0.0000 BFGS: 9784 11:27:26 -690.933321 0.0000 BFGS: 9785 11:27:26 -690.933314 0.0000 BFGS: 9786 11:27:26 -690.933320 0.0000 BFGS: 9787 11:27:26 -690.933316 0.0000 BFGS: 9788 11:27:26 -690.933321 0.0000 BFGS: 9789 11:27:26 -690.933318 0.0000 BFGS: 9790 11:27:26 -690.933316 0.0000 BFGS: 9791 11:27:26 -690.933318 0.0000 BFGS: 9792 11:27:26 -690.933315 0.0000 BFGS: 9793 11:27:26 -690.933322 0.0000 BFGS: 9794 11:27:26 -690.933314 0.0000 BFGS: 9795 11:27:26 -690.933318 0.0000 BFGS: 9796 11:27:26 -690.933320 0.0000 BFGS: 9797 11:27:26 -690.933316 0.0000 BFGS: 9798 11:27:26 -690.933317 0.0000 BFGS: 9799 11:27:26 -690.933316 0.0000 BFGS: 9800 11:27:26 -690.933318 0.0000 BFGS: 9801 11:27:26 -690.933316 0.0000 BFGS: 9802 11:27:26 -690.933322 0.0000 BFGS: 9803 11:27:26 -690.933314 0.0000 BFGS: 9804 11:27:26 -690.933318 0.0000 BFGS: 9805 11:27:26 -690.933320 0.0000 BFGS: 9806 11:27:26 -690.933316 0.0000 BFGS: 9807 11:27:26 -690.933320 0.0000 BFGS: 9808 11:27:26 -690.933315 0.0000 BFGS: 9809 11:27:26 -690.933318 0.0000 BFGS: 9810 11:27:26 -690.933316 0.0000 BFGS: 9811 11:27:26 -690.933322 0.0000 BFGS: 9812 11:27:26 -690.933315 0.0000 BFGS: 9813 11:27:26 -690.933317 0.0000 BFGS: 9814 11:27:26 -690.933318 0.0000 BFGS: 9815 11:27:26 -690.933319 0.0000 BFGS: 9816 11:27:27 -690.933320 0.0000 BFGS: 9817 11:27:27 -690.933313 0.0000 BFGS: 9818 11:27:27 -690.933316 0.0000 BFGS: 9819 11:27:27 -690.933320 0.0000 BFGS: 9820 11:27:27 -690.933316 0.0000 BFGS: 9821 11:27:27 -690.933321 0.0000 BFGS: 9822 11:27:27 -690.933318 0.0000 BFGS: 9823 11:27:27 -690.933316 0.0000 BFGS: 9824 11:27:27 -690.933316 0.0000 BFGS: 9825 11:27:27 -690.933320 0.0000 BFGS: 9826 11:27:27 -690.933316 0.0000 BFGS: 9827 11:27:27 -690.933321 0.0000 BFGS: 9828 11:27:27 -690.933315 0.0000 BFGS: 9829 11:27:27 -690.933318 0.0000 BFGS: 9830 11:27:27 -690.933316 0.0000 BFGS: 9831 11:27:27 -690.933323 0.0000 BFGS: 9832 11:27:27 -690.933316 0.0000 BFGS: 9833 11:27:27 -690.933318 0.0000 BFGS: 9834 11:27:27 -690.933316 0.0000 BFGS: 9835 11:27:27 -690.933320 0.0000 BFGS: 9836 11:27:27 -690.933315 0.0000 BFGS: 9837 11:27:27 -690.933318 0.0000 BFGS: 9838 11:27:27 -690.933316 0.0000 BFGS: 9839 11:27:27 -690.933320 0.0000 BFGS: 9840 11:27:27 -690.933319 0.0000 BFGS: 9841 11:27:27 -690.933318 0.0000 BFGS: 9842 11:27:27 -690.933316 0.0000 BFGS: 9843 11:27:27 -690.933319 0.0000 BFGS: 9844 11:27:27 -690.933316 0.0000 BFGS: 9845 11:27:27 -690.933322 0.0000 BFGS: 9846 11:27:27 -690.933315 0.0000 BFGS: 9847 11:27:27 -690.933317 0.0000 BFGS: 9848 11:27:27 -690.933318 0.0000 BFGS: 9849 11:27:27 -690.933319 0.0000 BFGS: 9850 11:27:27 -690.933320 0.0000 BFGS: 9851 11:27:27 -690.933316 0.0000 BFGS: 9852 11:27:27 -690.933315 0.0000 BFGS: 9853 11:27:27 -690.933318 0.0000 BFGS: 9854 11:27:27 -690.933316 0.0000 BFGS: 9855 11:27:27 -690.933321 0.0000 BFGS: 9856 11:27:27 -690.933318 0.0000 BFGS: 9857 11:27:27 -690.933319 0.0000 BFGS: 9858 11:27:27 -690.933316 0.0000 BFGS: 9859 11:27:27 -690.933322 0.0000 BFGS: 9860 11:27:27 -690.933315 0.0000 BFGS: 9861 11:27:27 -690.933317 0.0000 BFGS: 9862 11:27:27 -690.933318 0.0000 BFGS: 9863 11:27:27 -690.933319 0.0000 BFGS: 9864 11:27:27 -690.933320 0.0000 BFGS: 9865 11:27:27 -690.933316 0.0000 BFGS: 9866 11:27:27 -690.933315 0.0000 BFGS: 9867 11:27:27 -690.933318 0.0000 BFGS: 9868 11:27:27 -690.933316 0.0000 BFGS: 9869 11:27:27 -690.933321 0.0000 BFGS: 9870 11:27:27 -690.933315 0.0000 BFGS: 9871 11:27:27 -690.933318 0.0000 BFGS: 9872 11:27:27 -690.933319 0.0000 BFGS: 9873 11:27:27 -690.933316 0.0000 BFGS: 9874 11:27:27 -690.933321 0.0000 BFGS: 9875 11:27:27 -690.933315 0.0000 BFGS: 9876 11:27:27 -690.933318 0.0000 BFGS: 9877 11:27:27 -690.933318 0.0000 BFGS: 9878 11:27:27 -690.933317 0.0000 BFGS: 9879 11:27:27 -690.933318 0.0000 BFGS: 9880 11:27:27 -690.933317 0.0000 BFGS: 9881 11:27:27 -690.933317 0.0000 BFGS: 9882 11:27:27 -690.933321 0.0000 BFGS: 9883 11:27:27 -690.933315 0.0000 BFGS: 9884 11:27:27 -690.933318 0.0000 BFGS: 9885 11:27:27 -690.933318 0.0000 BFGS: 9886 11:27:27 -690.933318 0.0000 BFGS: 9887 11:27:27 -690.933315 0.0000 BFGS: 9888 11:27:27 -690.933322 0.0000 BFGS: 9889 11:27:27 -690.933314 0.0000 BFGS: 9890 11:27:28 -690.933318 0.0000 BFGS: 9891 11:27:28 -690.933320 0.0000 BFGS: 9892 11:27:28 -690.933316 0.0000 BFGS: 9893 11:27:28 -690.933317 0.0000 BFGS: 9894 11:27:28 -690.933317 0.0000 BFGS: 9895 11:27:28 -690.933317 0.0000 BFGS: 9896 11:27:28 -690.933317 0.0000 BFGS: 9897 11:27:28 -690.933321 0.0000 BFGS: 9898 11:27:28 -690.933314 0.0000 BFGS: 9899 11:27:28 -690.933320 0.0000 BFGS: 9900 11:27:28 -690.933316 0.0000 BFGS: 9901 11:27:28 -690.933321 0.0000 BFGS: 9902 11:27:28 -690.933318 0.0000 BFGS: 9903 11:27:28 -690.933316 0.0000 BFGS: 9904 11:27:28 -690.933318 0.0000 BFGS: 9905 11:27:28 -690.933315 0.0000 BFGS: 9906 11:27:28 -690.933322 0.0000 BFGS: 9907 11:27:28 -690.933314 0.0000 BFGS: 9908 11:27:28 -690.933318 0.0000 BFGS: 9909 11:27:28 -690.933320 0.0000 BFGS: 9910 11:27:28 -690.933316 0.0000 BFGS: 9911 11:27:28 -690.933317 0.0000 BFGS: 9912 11:27:28 -690.933316 0.0000 BFGS: 9913 11:27:28 -690.933318 0.0000 BFGS: 9914 11:27:28 -690.933316 0.0000 BFGS: 9915 11:27:28 -690.933322 0.0000 BFGS: 9916 11:27:28 -690.933314 0.0000 BFGS: 9917 11:27:28 -690.933318 0.0000 BFGS: 9918 11:27:28 -690.933320 0.0000 BFGS: 9919 11:27:28 -690.933316 0.0000 BFGS: 9920 11:27:28 -690.933320 0.0000 BFGS: 9921 11:27:28 -690.933315 0.0000 BFGS: 9922 11:27:28 -690.933318 0.0000 BFGS: 9923 11:27:28 -690.933316 0.0000 BFGS: 9924 11:27:28 -690.933322 0.0000 BFGS: 9925 11:27:28 -690.933315 0.0000 BFGS: 9926 11:27:28 -690.933317 0.0000 BFGS: 9927 11:27:28 -690.933318 0.0000 BFGS: 9928 11:27:28 -690.933319 0.0000 BFGS: 9929 11:27:28 -690.933320 0.0000 BFGS: 9930 11:27:28 -690.933313 0.0000 BFGS: 9931 11:27:28 -690.933316 0.0000 BFGS: 9932 11:27:28 -690.933320 0.0000 BFGS: 9933 11:27:28 -690.933316 0.0000 BFGS: 9934 11:27:28 -690.933321 0.0000 BFGS: 9935 11:27:28 -690.933318 0.0000 BFGS: 9936 11:27:28 -690.933316 0.0000 BFGS: 9937 11:27:28 -690.933316 0.0000 BFGS: 9938 11:27:28 -690.933320 0.0000 BFGS: 9939 11:27:28 -690.933316 0.0000 BFGS: 9940 11:27:28 -690.933321 0.0000 BFGS: 9941 11:27:28 -690.933315 0.0000 BFGS: 9942 11:27:28 -690.933318 0.0000 BFGS: 9943 11:27:28 -690.933316 0.0000 BFGS: 9944 11:27:28 -690.933323 0.0000 BFGS: 9945 11:27:28 -690.933316 0.0000 BFGS: 9946 11:27:28 -690.933318 0.0000 BFGS: 9947 11:27:28 -690.933316 0.0000 BFGS: 9948 11:27:28 -690.933320 0.0000 BFGS: 9949 11:27:28 -690.933315 0.0000 BFGS: 9950 11:27:28 -690.933318 0.0000 BFGS: 9951 11:27:28 -690.933316 0.0000 BFGS: 9952 11:27:28 -690.933320 0.0000 BFGS: 9953 11:27:28 -690.933319 0.0000 BFGS: 9954 11:27:28 -690.933318 0.0000 BFGS: 9955 11:27:28 -690.933316 0.0000 BFGS: 9956 11:27:28 -690.933319 0.0000 BFGS: 9957 11:27:28 -690.933316 0.0000 BFGS: 9958 11:27:28 -690.933322 0.0000 BFGS: 9959 11:27:28 -690.933315 0.0000 BFGS: 9960 11:27:28 -690.933317 0.0000 BFGS: 9961 11:27:29 -690.933318 0.0000 BFGS: 9962 11:27:29 -690.933319 0.0000 BFGS: 9963 11:27:29 -690.933320 0.0000 BFGS: 9964 11:27:29 -690.933316 0.0000 BFGS: 9965 11:27:29 -690.933315 0.0000 BFGS: 9966 11:27:29 -690.933318 0.0000 BFGS: 9967 11:27:29 -690.933316 0.0000 BFGS: 9968 11:27:29 -690.933321 0.0000 BFGS: 9969 11:27:29 -690.933318 0.0000 BFGS: 9970 11:27:29 -690.933319 0.0000 BFGS: 9971 11:27:29 -690.933316 0.0000 BFGS: 9972 11:27:29 -690.933322 0.0000 BFGS: 9973 11:27:29 -690.933315 0.0000 BFGS: 9974 11:27:29 -690.933317 0.0000 BFGS: 9975 11:27:29 -690.933318 0.0000 BFGS: 9976 11:27:29 -690.933319 0.0000 BFGS: 9977 11:27:29 -690.933320 0.0000 BFGS: 9978 11:27:29 -690.933316 0.0000 BFGS: 9979 11:27:29 -690.933315 0.0000 BFGS: 9980 11:27:29 -690.933318 0.0000 BFGS: 9981 11:27:29 -690.933316 0.0000 BFGS: 9982 11:27:29 -690.933321 0.0000 BFGS: 9983 11:27:29 -690.933315 0.0000 BFGS: 9984 11:27:29 -690.933318 0.0000 BFGS: 9985 11:27:29 -690.933319 0.0000 BFGS: 9986 11:27:29 -690.933316 0.0000 BFGS: 9987 11:27:29 -690.933321 0.0000 BFGS: 9988 11:27:29 -690.933315 0.0000 BFGS: 9989 11:27:29 -690.933318 0.0000 BFGS: 9990 11:27:29 -690.933318 0.0000 BFGS: 9991 11:27:29 -690.933317 0.0000 BFGS: 9992 11:27:29 -690.933318 0.0000 BFGS: 9993 11:27:29 -690.933317 0.0000 BFGS: 9994 11:27:29 -690.933317 0.0000 BFGS: 9995 11:27:29 -690.933321 0.0000 BFGS: 9996 11:27:29 -690.933315 0.0000 BFGS: 9997 11:27:29 -690.933318 0.0000 BFGS: 9998 11:27:29 -690.933318 0.0000 BFGS: 9999 11:27:29 -690.933318 0.0000 BFGS: 10000 11:27:29 -690.933315 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.7305053851580907e-07 eV/Angstrom Maximum stress component: 5.322794777680079e-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 1.04073897e-32 1.14705082e-50] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 4.65081035e-51] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.04070826e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.98521170e-01 8.01478830e-01 2.50000000e-01] [1.98521170e-01 3.97042340e-01 2.50000000e-01] [6.02957660e-01 8.01478830e-01 2.50000000e-01] [8.01478830e-01 1.98521170e-01 7.50000000e-01] [8.01478830e-01 6.02957660e-01 7.50000000e-01] [3.97042340e-01 1.98521170e-01 7.50000000e-01] [1.42348687e-01 3.11643504e-01 5.75671656e-01] [6.88356496e-01 8.30705183e-01 5.75671656e-01] [1.69294817e-01 8.57651313e-01 5.75671656e-01] [6.88356496e-01 8.57651313e-01 9.24328344e-01] [1.69294817e-01 3.11643504e-01 9.24328344e-01] [1.42348687e-01 8.30705183e-01 9.24328344e-01] [8.57651313e-01 6.88356496e-01 4.24328344e-01] [3.11643504e-01 1.69294817e-01 4.24328344e-01] [8.30705183e-01 1.42348687e-01 4.24328344e-01] [3.11643504e-01 1.42348687e-01 7.56716555e-02] [8.30705183e-01 6.88356496e-01 7.56716555e-02] [8.57651313e-01 1.69294817e-01 7.56716555e-02] [9.41379230e-01 2.93880818e-01 5.77213235e-01] [7.06119182e-01 6.47498412e-01 5.77213235e-01] [3.52501588e-01 5.86207695e-02 5.77213235e-01] [7.06119182e-01 5.86207695e-02 9.22786765e-01] [3.52501588e-01 2.93880818e-01 9.22786765e-01] [9.41379230e-01 6.47498412e-01 9.22786765e-01] [5.86207695e-02 7.06119182e-01 4.22786765e-01] [2.93880818e-01 3.52501588e-01 4.22786765e-01] [6.47498412e-01 9.41379230e-01 4.22786765e-01] [2.93880818e-01 9.41379230e-01 7.72132349e-02] [6.47498412e-01 7.06119182e-01 7.72132349e-02] [5.86207695e-02 3.52501588e-01 7.72132349e-02]] cellpar = Cell([[8.269495214075304, -1.8568560265038105e-18, -2.1424849629159047e-36], [-4.134747607037652, 7.161592931863043, -4.608052699515511e-37], [3.720536046580875e-36, 4.399215680464635e-36, 7.470943465855493]]) 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] [ 1.49866162e-07 -8.65252693e-08 -1.97754227e-22] [ 2.54387302e-22 1.73050539e-07 1.31836151e-22] [-1.49866162e-07 -8.65252693e-08 3.29590378e-23] [-1.49866162e-07 8.65252693e-08 3.29590378e-22] [-2.27917522e-22 -1.73050539e-07 1.31836151e-22] [ 1.49866162e-07 8.65252693e-08 -3.29590378e-23] [-4.01499201e-08 3.93389949e-08 -4.17816608e-08] [-1.39936089e-08 -5.44403482e-08 -4.17816608e-08] [ 5.41435289e-08 1.51013533e-08 -4.17816608e-08] [-5.41435289e-08 1.51013533e-08 4.17816608e-08] [ 4.01499201e-08 3.93389949e-08 4.17816608e-08] [ 1.39936089e-08 -5.44403482e-08 4.17816608e-08] [ 4.01499201e-08 -3.93389949e-08 4.17816608e-08] [ 1.39936089e-08 5.44403482e-08 4.17816608e-08] [-5.41435289e-08 -1.51013533e-08 4.17816608e-08] [ 5.41435289e-08 -1.51013533e-08 -4.17816608e-08] [-4.01499201e-08 -3.93389949e-08 -4.17816608e-08] [-1.39936089e-08 5.44403482e-08 -4.17816608e-08] [ 1.84807880e-08 -1.03128419e-07 -1.72379244e-07] [ 8.00714367e-08 6.75690414e-08 -1.72379244e-07] [-9.85522247e-08 3.55593776e-08 -1.72379244e-07] [ 9.85522247e-08 3.55593776e-08 1.72379244e-07] [-1.84807880e-08 -1.03128419e-07 1.72379244e-07] [-8.00714367e-08 6.75690414e-08 1.72379244e-07] [-1.84807880e-08 1.03128419e-07 1.72379244e-07] [-8.00714367e-08 -6.75690414e-08 1.72379244e-07] [ 9.85522247e-08 -3.55593776e-08 1.72379244e-07] [-9.85522247e-08 -3.55593776e-08 -1.72379244e-07] [ 1.84807880e-08 1.03128419e-07 -1.72379244e-07] [ 8.00714367e-08 -6.75690414e-08 -1.72379244e-07]] stress = [-5.32279478e-09 -5.32279478e-09 -2.80216347e-09 -1.31927088e-24 -8.69231112e-41 -6.16129427e-24] energy per atom = -19.192592080061786 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0