element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_def_f Parameter names: ['a', 'c/a', '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: ['8.3978133', '1.2901474', '0.74779699', '0.22544201', '0.22770705', '0.75282408', '0.0031744776', '0.38930942'] 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. 0.5 ] [0.5 0. 0. ] [0.8273917 0.17487334 0.40031535] [0.00754009 0.37859485 0.38176933]] spacegroup = 148 cell = [[8.3978, 0, 0], [-4.1989, 7.272708135901, 0], [0, 0, 10.8344]] ========================================= Step Time Energy fmax BFGS: 0 17:59:09 -1035.271552 2.4356 BFGS: 1 17:59:09 -1036.757747 1.4528 BFGS: 2 17:59:09 -1037.599447 0.6127 BFGS: 3 17:59:09 -1037.661927 0.5033 BFGS: 4 17:59:09 -1037.701664 0.4500 BFGS: 5 17:59:09 -1037.724254 0.4463 BFGS: 6 17:59:09 -1037.744534 0.4646 BFGS: 7 17:59:09 -1037.759057 0.4798 BFGS: 8 17:59:09 -1037.777197 0.4856 BFGS: 9 17:59:09 -1037.798617 0.4772 BFGS: 10 17:59:09 -1037.822319 0.4625 BFGS: 11 17:59:09 -1037.842035 0.4449 BFGS: 12 17:59:09 -1037.865751 0.4262 BFGS: 13 17:59:09 -1037.885895 0.4068 BFGS: 14 17:59:09 -1037.906323 0.3871 BFGS: 15 17:59:09 -1037.926093 0.3672 BFGS: 16 17:59:09 -1037.945467 0.3473 BFGS: 17 17:59:09 -1037.964036 0.3272 BFGS: 18 17:59:09 -1037.981357 0.3072 BFGS: 19 17:59:09 -1037.998018 0.2872 BFGS: 20 17:59:09 -1038.016023 0.2676 BFGS: 21 17:59:09 -1038.032855 0.2480 BFGS: 22 17:59:09 -1038.045708 0.2284 BFGS: 23 17:59:09 -1038.057665 0.2091 BFGS: 24 17:59:09 -1038.068121 0.1900 BFGS: 25 17:59:09 -1038.077688 0.1711 BFGS: 26 17:59:09 -1038.085329 0.1525 BFGS: 27 17:59:09 -1038.092323 0.1517 BFGS: 28 17:59:09 -1038.097732 0.1594 BFGS: 29 17:59:09 -1038.102449 0.1664 BFGS: 30 17:59:09 -1038.107444 0.1724 BFGS: 31 17:59:09 -1038.110449 0.1770 BFGS: 32 17:59:09 -1038.114311 0.1796 BFGS: 33 17:59:09 -1038.117105 0.1791 BFGS: 34 17:59:09 -1038.120768 0.1738 BFGS: 35 17:59:09 -1038.127778 0.1621 BFGS: 36 17:59:09 -1038.135212 0.1412 BFGS: 37 17:59:09 -1038.153294 0.1056 BFGS: 38 17:59:09 -1038.160621 0.0954 BFGS: 39 17:59:09 -1038.166612 0.0901 BFGS: 40 17:59:09 -1038.173490 0.0776 BFGS: 41 17:59:09 -1038.169521 0.0602 BFGS: 42 17:59:09 -1038.172841 0.0473 BFGS: 43 17:59:09 -1038.186917 0.0244 BFGS: 44 17:59:09 -1038.187647 0.0107 BFGS: 45 17:59:09 -1038.187745 0.0035 BFGS: 46 17:59:09 -1038.187819 0.0012 BFGS: 47 17:59:09 -1038.187802 0.0008 BFGS: 48 17:59:09 -1038.187811 0.0005 BFGS: 49 17:59:09 -1038.187814 0.0002 BFGS: 50 17:59:09 -1038.187808 0.0000 BFGS: 51 17:59:09 -1038.187779 0.0000 BFGS: 52 17:59:09 -1038.187817 0.0000 BFGS: 53 17:59:09 -1038.187804 0.0000 BFGS: 54 17:59:09 -1038.187782 0.0000 BFGS: 55 17:59:09 -1038.187588 0.0001 BFGS: 56 17:59:09 -1038.187790 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17:59:10 -1038.187555 0.0001 BFGS: 110 17:59:10 -1038.187803 0.0000 BFGS: 111 17:59:10 -1038.187802 0.0000 BFGS: 112 17:59:10 -1038.187801 0.0000 BFGS: 113 17:59:10 -1038.187803 0.0000 BFGS: 114 17:59:10 -1038.187805 0.0000 BFGS: 115 17:59:10 -1038.187795 0.0000 BFGS: 116 17:59:10 -1038.187795 0.0000 BFGS: 117 17:59:10 -1038.187795 0.0000 BFGS: 118 17:59:10 -1038.187555 0.0001 BFGS: 119 17:59:10 -1038.187804 0.0000 BFGS: 120 17:59:10 -1038.187804 0.0000 BFGS: 121 17:59:10 -1038.187800 0.0000 BFGS: 122 17:59:10 -1038.187803 0.0000 BFGS: 123 17:59:10 -1038.187805 0.0000 BFGS: 124 17:59:10 -1038.187805 0.0000 BFGS: 125 17:59:10 -1038.187795 0.0000 BFGS: 126 17:59:10 -1038.187795 0.0000 BFGS: 127 17:59:10 -1038.187795 0.0000 BFGS: 128 17:59:10 -1038.187795 0.0000 BFGS: 129 17:59:11 -1038.187779 0.0000 BFGS: 130 17:59:11 -1038.187795 0.0000 BFGS: 131 17:59:11 -1038.187795 0.0000 BFGS: 132 17:59:11 -1038.187795 0.0000 BFGS: 133 17:59:11 -1038.187780 0.0000 BFGS: 134 17:59:11 -1038.187795 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18:01:33 -1038.187797 0.0000 BFGS: 9808 18:01:33 -1038.187801 0.0000 BFGS: 9809 18:01:33 -1038.187794 0.0000 BFGS: 9810 18:01:33 -1038.187800 0.0000 BFGS: 9811 18:01:33 -1038.187794 0.0000 BFGS: 9812 18:01:33 -1038.187800 0.0000 BFGS: 9813 18:01:33 -1038.187794 0.0000 BFGS: 9814 18:01:33 -1038.187797 0.0000 BFGS: 9815 18:01:33 -1038.187796 0.0000 BFGS: 9816 18:01:33 -1038.187796 0.0000 BFGS: 9817 18:01:33 -1038.187800 0.0000 BFGS: 9818 18:01:33 -1038.187794 0.0000 BFGS: 9819 18:01:33 -1038.187800 0.0000 BFGS: 9820 18:01:33 -1038.187794 0.0000 BFGS: 9821 18:01:33 -1038.187800 0.0000 BFGS: 9822 18:01:33 -1038.187794 0.0000 BFGS: 9823 18:01:33 -1038.187797 0.0000 BFGS: 9824 18:01:33 -1038.187796 0.0000 BFGS: 9825 18:01:33 -1038.187796 0.0000 BFGS: 9826 18:01:33 -1038.187800 0.0000 BFGS: 9827 18:01:33 -1038.187794 0.0000 BFGS: 9828 18:01:33 -1038.187800 0.0000 BFGS: 9829 18:01:33 -1038.187794 0.0000 BFGS: 9830 18:01:33 -1038.187800 0.0000 BFGS: 9831 18:01:33 -1038.187794 0.0000 BFGS: 9832 18:01:33 -1038.187796 0.0000 BFGS: 9833 18:01:33 -1038.187799 0.0000 BFGS: 9834 18:01:34 -1038.187794 0.0000 BFGS: 9835 18:01:34 -1038.187799 0.0000 BFGS: 9836 18:01:34 -1038.187794 0.0000 BFGS: 9837 18:01:34 -1038.187780 0.0000 BFGS: 9838 18:01:34 -1038.187796 0.0000 BFGS: 9839 18:01:34 -1038.187796 0.0000 BFGS: 9840 18:01:34 -1038.187780 0.0000 BFGS: 9841 18:01:34 -1038.187570 0.0001 BFGS: 9842 18:01:34 -1038.187801 0.0000 BFGS: 9843 18:01:34 -1038.187794 0.0000 BFGS: 9844 18:01:34 -1038.187801 0.0000 BFGS: 9845 18:01:34 -1038.187794 0.0000 BFGS: 9846 18:01:34 -1038.187797 0.0000 BFGS: 9847 18:01:34 -1038.187797 0.0000 BFGS: 9848 18:01:34 -1038.187797 0.0000 BFGS: 9849 18:01:34 -1038.187801 0.0000 BFGS: 9850 18:01:34 -1038.187794 0.0000 BFGS: 9851 18:01:34 -1038.187800 0.0000 BFGS: 9852 18:01:34 -1038.187794 0.0000 BFGS: 9853 18:01:34 -1038.187800 0.0000 BFGS: 9854 18:01:34 -1038.187794 0.0000 BFGS: 9855 18:01:34 -1038.187800 0.0000 BFGS: 9856 18:01:34 -1038.187794 0.0000 BFGS: 9857 18:01:34 -1038.187797 0.0000 BFGS: 9858 18:01:34 -1038.187796 0.0000 BFGS: 9859 18:01:34 -1038.187800 0.0000 BFGS: 9860 18:01:34 -1038.187794 0.0000 BFGS: 9861 18:01:34 -1038.187800 0.0000 BFGS: 9862 18:01:34 -1038.187794 0.0000 BFGS: 9863 18:01:34 -1038.187800 0.0000 BFGS: 9864 18:01:34 -1038.187794 0.0000 BFGS: 9865 18:01:34 -1038.187800 0.0000 BFGS: 9866 18:01:34 -1038.187794 0.0000 BFGS: 9867 18:01:34 -1038.187797 0.0000 BFGS: 9868 18:01:34 -1038.187796 0.0000 BFGS: 9869 18:01:34 -1038.187796 0.0000 BFGS: 9870 18:01:34 -1038.187800 0.0000 BFGS: 9871 18:01:34 -1038.187794 0.0000 BFGS: 9872 18:01:34 -1038.187800 0.0000 BFGS: 9873 18:01:34 -1038.187794 0.0000 BFGS: 9874 18:01:34 -1038.187800 0.0000 BFGS: 9875 18:01:34 -1038.187794 0.0000 BFGS: 9876 18:01:34 -1038.187799 0.0000 BFGS: 9877 18:01:34 -1038.187794 0.0000 BFGS: 9878 18:01:34 -1038.187800 0.0000 BFGS: 9879 18:01:34 -1038.187794 0.0000 BFGS: 9880 18:01:34 -1038.187796 0.0000 BFGS: 9881 18:01:34 -1038.187799 0.0000 BFGS: 9882 18:01:34 -1038.187794 0.0000 BFGS: 9883 18:01:34 -1038.187783 0.0000 BFGS: 9884 18:01:34 -1038.187794 0.0000 BFGS: 9885 18:01:34 -1038.187796 0.0000 BFGS: 9886 18:01:34 -1038.187780 0.0000 BFGS: 9887 18:01:34 -1038.187796 0.0000 BFGS: 9888 18:01:34 -1038.187780 0.0000 BFGS: 9889 18:01:34 -1038.187794 0.0000 BFGS: 9890 18:01:34 -1038.187783 0.0000 BFGS: 9891 18:01:34 -1038.187794 0.0000 BFGS: 9892 18:01:34 -1038.187780 0.0000 BFGS: 9893 18:01:34 -1038.187795 0.0000 BFGS: 9894 18:01:34 -1038.187780 0.0000 BFGS: 9895 18:01:34 -1038.187794 0.0000 BFGS: 9896 18:01:34 -1038.187783 0.0000 BFGS: 9897 18:01:34 -1038.187794 0.0000 BFGS: 9898 18:01:34 -1038.187780 0.0000 BFGS: 9899 18:01:34 -1038.187795 0.0000 BFGS: 9900 18:01:34 -1038.187780 0.0000 BFGS: 9901 18:01:34 -1038.187778 0.0000 BFGS: 9902 18:01:35 -1038.187796 0.0000 BFGS: 9903 18:01:35 -1038.187780 0.0000 BFGS: 9904 18:01:35 -1038.187779 0.0000 BFGS: 9905 18:01:35 -1038.187794 0.0000 BFGS: 9906 18:01:35 -1038.187783 0.0000 BFGS: 9907 18:01:35 -1038.187794 0.0000 BFGS: 9908 18:01:35 -1038.187780 0.0000 BFGS: 9909 18:01:35 -1038.187779 0.0000 BFGS: 9910 18:01:35 -1038.187795 0.0000 BFGS: 9911 18:01:35 -1038.187780 0.0000 BFGS: 9912 18:01:35 -1038.187778 0.0000 BFGS: 9913 18:01:35 -1038.187780 0.0000 BFGS: 9914 18:01:35 -1038.187779 0.0000 BFGS: 9915 18:01:35 -1038.187795 0.0000 BFGS: 9916 18:01:35 -1038.187779 0.0000 BFGS: 9917 18:01:35 -1038.187778 0.0000 BFGS: 9918 18:01:35 -1038.187780 0.0000 BFGS: 9919 18:01:35 -1038.187779 0.0000 BFGS: 9920 18:01:35 -1038.187779 0.0000 BFGS: 9921 18:01:35 -1038.187779 0.0000 BFGS: 9922 18:01:35 -1038.187779 0.0000 BFGS: 9923 18:01:35 -1038.187795 0.0000 BFGS: 9924 18:01:35 -1038.187779 0.0000 BFGS: 9925 18:01:35 -1038.187778 0.0000 BFGS: 9926 18:01:35 -1038.187780 0.0000 BFGS: 9927 18:01:35 -1038.187779 0.0000 BFGS: 9928 18:01:35 -1038.187555 0.0001 BFGS: 9929 18:01:35 -1038.187793 0.0000 BFGS: 9930 18:01:35 -1038.187796 0.0000 BFGS: 9931 18:01:35 -1038.187796 0.0000 BFGS: 9932 18:01:35 -1038.187796 0.0000 BFGS: 9933 18:01:35 -1038.187796 0.0000 BFGS: 9934 18:01:35 -1038.187800 0.0000 BFGS: 9935 18:01:35 -1038.187794 0.0000 BFGS: 9936 18:01:35 -1038.187800 0.0000 BFGS: 9937 18:01:35 -1038.187794 0.0000 BFGS: 9938 18:01:35 -1038.187800 0.0000 BFGS: 9939 18:01:35 -1038.187794 0.0000 BFGS: 9940 18:01:35 -1038.187800 0.0000 BFGS: 9941 18:01:35 -1038.187794 0.0000 BFGS: 9942 18:01:35 -1038.187797 0.0000 BFGS: 9943 18:01:35 -1038.187796 0.0000 BFGS: 9944 18:01:35 -1038.187800 0.0000 BFGS: 9945 18:01:35 -1038.187794 0.0000 BFGS: 9946 18:01:35 -1038.187800 0.0000 BFGS: 9947 18:01:35 -1038.187794 0.0000 BFGS: 9948 18:01:35 -1038.187800 0.0000 BFGS: 9949 18:01:35 -1038.187794 0.0000 BFGS: 9950 18:01:35 -1038.187796 0.0000 BFGS: 9951 18:01:35 -1038.187800 0.0000 BFGS: 9952 18:01:35 -1038.187794 0.0000 BFGS: 9953 18:01:35 -1038.187799 0.0000 BFGS: 9954 18:01:35 -1038.187794 0.0000 BFGS: 9955 18:01:35 -1038.187799 0.0000 BFGS: 9956 18:01:35 -1038.187794 0.0000 BFGS: 9957 18:01:35 -1038.187783 0.0000 BFGS: 9958 18:01:35 -1038.187794 0.0000 BFGS: 9959 18:01:35 -1038.187796 0.0000 BFGS: 9960 18:01:35 -1038.187780 0.0000 BFGS: 9961 18:01:35 -1038.187796 0.0000 BFGS: 9962 18:01:35 -1038.187780 0.0000 BFGS: 9963 18:01:35 -1038.187794 0.0000 BFGS: 9964 18:01:35 -1038.187784 0.0000 BFGS: 9965 18:01:35 -1038.187794 0.0000 BFGS: 9966 18:01:35 -1038.187556 0.0001 BFGS: 9967 18:01:35 -1038.187794 0.0000 BFGS: 9968 18:01:35 -1038.187796 0.0000 BFGS: 9969 18:01:36 -1038.187796 0.0000 BFGS: 9970 18:01:36 -1038.187797 0.0000 BFGS: 9971 18:01:36 -1038.187800 0.0000 BFGS: 9972 18:01:36 -1038.187794 0.0000 BFGS: 9973 18:01:36 -1038.187800 0.0000 BFGS: 9974 18:01:36 -1038.187794 0.0000 BFGS: 9975 18:01:36 -1038.187800 0.0000 BFGS: 9976 18:01:36 -1038.187794 0.0000 BFGS: 9977 18:01:36 -1038.187800 0.0000 BFGS: 9978 18:01:36 -1038.187794 0.0000 BFGS: 9979 18:01:36 -1038.187800 0.0000 BFGS: 9980 18:01:36 -1038.187794 0.0000 BFGS: 9981 18:01:36 -1038.187800 0.0000 BFGS: 9982 18:01:36 -1038.187794 0.0000 BFGS: 9983 18:01:36 -1038.187797 0.0000 BFGS: 9984 18:01:36 -1038.187796 0.0000 BFGS: 9985 18:01:36 -1038.187800 0.0000 BFGS: 9986 18:01:36 -1038.187794 0.0000 BFGS: 9987 18:01:36 -1038.187800 0.0000 BFGS: 9988 18:01:36 -1038.187794 0.0000 BFGS: 9989 18:01:36 -1038.187800 0.0000 BFGS: 9990 18:01:36 -1038.187794 0.0000 BFGS: 9991 18:01:36 -1038.187799 0.0000 BFGS: 9992 18:01:36 -1038.187794 0.0000 BFGS: 9993 18:01:36 -1038.187800 0.0000 BFGS: 9994 18:01:36 -1038.187794 0.0000 BFGS: 9995 18:01:36 -1038.187799 0.0000 BFGS: 9996 18:01:36 -1038.187794 0.0000 BFGS: 9997 18:01:36 -1038.187800 0.0000 BFGS: 9998 18:01:36 -1038.187794 0.0000 BFGS: 9999 18:01:36 -1038.187572 0.0001 BFGS: 10000 18:01:36 -1038.187794 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.237433801827538e-07 eV/Angstrom Maximum stress component: 4.033520694616391e-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', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 1.73642242e-28 1.32450221e-31] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 2.71074591e-31] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [8.29299765e-01 1.74265080e-01 3.95526460e-01] [8.25734920e-01 6.55034685e-01 3.95526460e-01] [3.44965315e-01 1.70700235e-01 3.95526460e-01] [4.95966431e-01 5.07598413e-01 7.28859793e-01] [4.92401587e-01 9.88368018e-01 7.28859793e-01] [1.16319817e-02 5.04033569e-01 7.28859793e-01] [1.62633098e-01 8.40931746e-01 6.21931262e-02] [1.59068254e-01 3.21701352e-01 6.21931262e-02] [6.78298648e-01 8.37366902e-01 6.21931262e-02] [1.70700235e-01 8.25734920e-01 6.04473540e-01] [1.74265080e-01 3.44965315e-01 6.04473540e-01] [6.55034685e-01 8.29299765e-01 6.04473540e-01] [8.37366902e-01 1.59068254e-01 9.37806874e-01] [8.40931746e-01 6.78298648e-01 9.37806874e-01] [3.21701352e-01 1.62633098e-01 9.37806874e-01] [5.04033569e-01 4.92401587e-01 2.71140207e-01] [5.07598413e-01 1.16319817e-02 2.71140207e-01] [9.88368018e-01 4.95966431e-01 2.71140207e-01] [9.06031117e-03 3.73914644e-01 3.84710650e-01] [6.26085356e-01 6.35145667e-01 3.84710650e-01] [3.64854333e-01 9.90939689e-01 3.84710650e-01] [6.75726978e-01 7.07247978e-01 7.18043983e-01] [2.92752022e-01 9.68479000e-01 7.18043983e-01] [3.15209997e-02 3.24273022e-01 7.18043983e-01] [3.42393645e-01 4.05813109e-02 5.13773167e-02] [9.59418689e-01 3.01812334e-01 5.13773167e-02] [6.98187666e-01 6.57606355e-01 5.13773167e-02] [9.90939689e-01 6.26085356e-01 6.15289350e-01] [3.73914644e-01 3.64854333e-01 6.15289350e-01] [6.35145667e-01 9.06031117e-03 6.15289350e-01] [6.57606355e-01 9.59418689e-01 9.48622683e-01] [4.05813109e-02 6.98187666e-01 9.48622683e-01] [3.01812334e-01 3.42393645e-01 9.48622683e-01] [3.24273022e-01 2.92752022e-01 2.81956017e-01] [7.07247978e-01 3.15209997e-02 2.81956017e-01] [9.68479000e-01 6.75726978e-01 2.81956017e-01]] cellpar = Cell([[8.39333194020027, 5.786246765043276e-13, -2.1023173237413433e-17], [-4.196665970100657, 7.268838682608475, -4.179242763026102e-17], [-2.731655524997616e-17, 8.094261971390831e-16, 10.480996534808954]]) forces = [[-1.91278286e-29 1.27424504e-29 -1.28614086e-28] [-1.17709714e-29 -2.03879206e-29 -2.35180044e-28] [ 1.41251657e-28 -1.01939603e-29 -1.08403301e-28] [-5.88548572e-30 1.01939603e-29 -1.17590022e-28] [ 4.70838857e-29 -8.15516823e-29 1.17590022e-28] [-5.88548572e-29 2.03879206e-29 1.17590022e-28] [-8.82822858e-30 1.52909404e-29 -1.17590022e-28] [-2.35419429e-29 -1.64111141e-42 -2.35180044e-28] [ 9.41677715e-29 6.48271447e-42 -1.17590022e-28] [ 2.26591200e-28 -2.54849007e-29 1.46987527e-29] [-6.47403429e-29 1.63103365e-28 -1.46987527e-28] [ 2.58961372e-28 -3.66982570e-28 2.57228173e-29] [-1.88335543e-28 -2.03879206e-29 1.46987527e-29] [ 1.17709714e-28 -1.63103365e-28 5.87950109e-29] [-2.64846857e-28 3.77176531e-28 5.51203228e-30] [ 2.11877486e-28 -4.07758412e-29 -2.37290849e-46] [-4.70838857e-29 1.63103365e-28 -1.76385033e-28] [ 1.88335543e-28 -3.26206729e-28 5.87950109e-29] [ 1.96384678e-07 -2.31385239e-07 5.48864800e-08] [ 1.02193156e-07 2.85766740e-07 5.48864800e-08] [-2.98577834e-07 -5.43815004e-08 5.48864800e-08] [ 1.96384678e-07 -2.31385239e-07 5.48864800e-08] [ 1.02193156e-07 2.85766740e-07 5.48864800e-08] [-2.98577834e-07 -5.43815004e-08 5.48864800e-08] [ 1.96384678e-07 -2.31385239e-07 5.48864800e-08] [ 1.02193156e-07 2.85766740e-07 5.48864800e-08] [-2.98577834e-07 -5.43815004e-08 5.48864800e-08] [-1.96384678e-07 2.31385239e-07 -5.48864800e-08] [-1.02193156e-07 -2.85766740e-07 -5.48864800e-08] [ 2.98577834e-07 5.43815004e-08 -5.48864800e-08] [-1.96384678e-07 2.31385239e-07 -5.48864800e-08] [-1.02193156e-07 -2.85766740e-07 -5.48864800e-08] [ 2.98577834e-07 5.43815004e-08 -5.48864800e-08] [-1.96384678e-07 2.31385239e-07 -5.48864800e-08] [-1.02193156e-07 -2.85766740e-07 -5.48864800e-08] [ 2.98577834e-07 5.43815004e-08 -5.48864800e-08] [-5.07663364e-07 1.68188020e-07 -4.78923804e-07] [ 1.08176584e-07 -5.23743380e-07 -4.78923804e-07] [ 3.99486780e-07 3.55555360e-07 -4.78923804e-07] [-5.07663364e-07 1.68188020e-07 -4.78923804e-07] [ 1.08176584e-07 -5.23743380e-07 -4.78923804e-07] [ 3.99486780e-07 3.55555360e-07 -4.78923804e-07] [-5.07663364e-07 1.68188020e-07 -4.78923804e-07] [ 1.08176584e-07 -5.23743380e-07 -4.78923804e-07] [ 3.99486780e-07 3.55555360e-07 -4.78923804e-07] [ 5.07663364e-07 -1.68188020e-07 4.78923804e-07] [-1.08176584e-07 5.23743380e-07 4.78923804e-07] [-3.99486780e-07 -3.55555360e-07 4.78923804e-07] [ 5.07663364e-07 -1.68188020e-07 4.78923804e-07] [-1.08176584e-07 5.23743380e-07 4.78923804e-07] [-3.99486780e-07 -3.55555360e-07 4.78923804e-07] [ 5.07663364e-07 -1.68188020e-07 4.78923804e-07] [-1.08176584e-07 5.23743380e-07 4.78923804e-07] [-3.99486780e-07 -3.55555360e-07 4.78923804e-07]] stress = [2.15176235e-08 2.15176235e-08 4.03352069e-08 8.49082536e-24 4.64337387e-24 5.15980843e-23] energy per atom = -19.22569989130282 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0