element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_hR14_166_acd_ch Parameter names: ['a', 'c/a', 'x2', 'x3', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0474855', '2.4682485', '0.62645831', '0.75524668', '0.75873255', '0.23286362'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.62645831] [0.5 0. 0.5 ] [0. 0. 0.75524668] [0.50862298 0.49137702 0.25010957]] spacegroup = 166 cell = [[6.0475, 0, 0], [-3.02375, 5.2372886293864, 0], [0, 0, 14.9267]] ========================================= Step Time Energy fmax BFGS: 0 01:49:59 -1296.763368 3.5174 BFGS: 1 01:49:59 -1299.159420 1.5644 BFGS: 2 01:49:59 -1299.840901 0.7933 BFGS: 3 01:49:59 -1299.895386 0.7812 BFGS: 4 01:49:59 -1300.086228 0.7370 BFGS: 5 01:49:59 -1300.254307 0.6920 BFGS: 6 01:49:59 -1300.409264 0.6459 BFGS: 7 01:49:59 -1300.556468 0.5928 BFGS: 8 01:49:59 -1300.700429 0.5516 BFGS: 9 01:49:59 -1300.842791 0.5594 BFGS: 10 01:49:59 -1300.983332 0.5746 BFGS: 11 01:49:59 -1301.122458 0.5697 BFGS: 12 01:49:59 -1301.259852 0.5460 BFGS: 13 01:49:59 -1301.394805 0.5043 BFGS: 14 01:49:59 -1301.525614 0.4443 BFGS: 15 01:49:59 -1301.652158 0.3655 BFGS: 16 01:49:59 -1301.771283 0.2659 BFGS: 17 01:49:59 -1301.881040 0.1405 BFGS: 18 01:49:59 -1301.945921 0.0838 BFGS: 19 01:49:59 -1301.944967 0.0771 BFGS: 20 01:49:59 -1301.916196 0.0473 BFGS: 21 01:49:59 -1301.905589 0.0521 BFGS: 22 01:49:59 -1301.903198 0.0524 BFGS: 23 01:49:59 -1301.912900 0.0465 BFGS: 24 01:50:00 -1301.925068 0.0386 BFGS: 25 01:50:00 -1301.934129 0.0368 BFGS: 26 01:50:00 -1301.934765 0.0361 BFGS: 27 01:50:00 -1301.933520 0.0139 BFGS: 28 01:50:00 -1301.930248 0.0062 BFGS: 29 01:50:00 -1301.925317 0.0040 BFGS: 30 01:50:00 -1301.919619 0.0072 BFGS: 31 01:50:00 -1301.907861 0.0053 BFGS: 32 01:50:00 -1301.912958 0.0028 BFGS: 33 01:50:00 -1301.918712 0.0002 BFGS: 34 01:50:00 -1301.918770 0.0001 BFGS: 35 01:50:00 -1301.918767 0.0000 BFGS: 36 01:50:00 -1301.918733 0.0000 BFGS: 37 01:50:00 -1301.918751 0.0000 BFGS: 38 01:50:00 -1301.918712 0.0000 BFGS: 39 01:50:00 -1301.918693 0.0000 BFGS: 40 01:50:00 -1301.918715 0.0000 BFGS: 41 01:50:00 -1301.918842 0.0065 BFGS: 42 01:50:00 -1301.918684 0.0000 BFGS: 43 01:50:00 -1301.918775 0.0065 BFGS: 44 01:50:00 -1301.918691 0.0001 BFGS: 45 01:50:00 -1301.918777 0.0000 BFGS: 46 01:50:00 -1301.918661 0.0000 BFGS: 47 01:50:00 -1301.918685 0.0000 BFGS: 48 01:50:00 -1301.918704 0.0000 BFGS: 49 01:50:00 -1301.918741 0.0000 BFGS: 50 01:50:00 -1301.918701 0.0000 BFGS: 51 01:50:00 -1301.918799 0.0065 BFGS: 52 01:50:00 -1301.918856 0.0065 BFGS: 53 01:50:00 -1301.918770 0.0000 BFGS: 54 01:50:00 -1301.918741 0.0000 BFGS: 55 01:50:00 -1301.918843 0.0065 BFGS: 56 01:50:00 -1301.918725 0.0000 BFGS: 57 01:50:00 -1301.918738 0.0000 BFGS: 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-1301.918720 0.0000 BFGS: 9784 01:52:31 -1301.918686 0.0000 BFGS: 9785 01:52:31 -1301.918720 0.0000 BFGS: 9786 01:52:31 -1301.918686 0.0000 BFGS: 9787 01:52:31 -1301.918701 0.0000 BFGS: 9788 01:52:31 -1301.918771 0.0065 BFGS: 9789 01:52:31 -1301.918716 0.0000 BFGS: 9790 01:52:31 -1301.918685 0.0000 BFGS: 9791 01:52:31 -1301.918718 0.0000 BFGS: 9792 01:52:31 -1301.918686 0.0000 BFGS: 9793 01:52:31 -1301.918720 0.0000 BFGS: 9794 01:52:31 -1301.918686 0.0000 BFGS: 9795 01:52:31 -1301.918701 0.0000 BFGS: 9796 01:52:31 -1301.918771 0.0065 BFGS: 9797 01:52:31 -1301.918716 0.0000 BFGS: 9798 01:52:31 -1301.918685 0.0000 BFGS: 9799 01:52:31 -1301.918718 0.0000 BFGS: 9800 01:52:31 -1301.918686 0.0000 BFGS: 9801 01:52:31 -1301.918720 0.0000 BFGS: 9802 01:52:31 -1301.918768 0.0065 BFGS: 9803 01:52:31 -1301.918720 0.0000 BFGS: 9804 01:52:31 -1301.918686 0.0000 BFGS: 9805 01:52:31 -1301.918720 0.0000 BFGS: 9806 01:52:31 -1301.918686 0.0000 BFGS: 9807 01:52:31 -1301.918701 0.0000 BFGS: 9808 01:52:31 -1301.918771 0.0065 BFGS: 9809 01:52:31 -1301.918705 0.0000 BFGS: 9810 01:52:31 -1301.918771 0.0065 BFGS: 9811 01:52:31 -1301.918787 0.0065 BFGS: 9812 01:52:31 -1301.918681 0.0000 BFGS: 9813 01:52:31 -1301.918716 0.0000 BFGS: 9814 01:52:31 -1301.918768 0.0065 BFGS: 9815 01:52:31 -1301.918800 0.0065 BFGS: 9816 01:52:31 -1301.918685 0.0000 BFGS: 9817 01:52:31 -1301.918718 0.0000 BFGS: 9818 01:52:31 -1301.918768 0.0065 BFGS: 9819 01:52:31 -1301.918802 0.0065 BFGS: 9820 01:52:31 -1301.918685 0.0000 BFGS: 9821 01:52:31 -1301.918718 0.0000 BFGS: 9822 01:52:31 -1301.918686 0.0000 BFGS: 9823 01:52:31 -1301.918720 0.0000 BFGS: 9824 01:52:31 -1301.918686 0.0000 BFGS: 9825 01:52:31 -1301.918701 0.0000 BFGS: 9826 01:52:31 -1301.918689 0.0000 BFGS: 9827 01:52:31 -1301.918718 0.0000 BFGS: 9828 01:52:31 -1301.918685 0.0000 BFGS: 9829 01:52:31 -1301.918800 0.0065 BFGS: 9830 01:52:31 -1301.918685 0.0000 BFGS: 9831 01:52:31 -1301.918720 0.0000 BFGS: 9832 01:52:31 -1301.918686 0.0000 BFGS: 9833 01:52:31 -1301.918720 0.0000 BFGS: 9834 01:52:31 -1301.918686 0.0000 BFGS: 9835 01:52:31 -1301.918701 0.0000 BFGS: 9836 01:52:31 -1301.918689 0.0000 BFGS: 9837 01:52:32 -1301.918716 0.0000 BFGS: 9838 01:52:32 -1301.918768 0.0065 BFGS: 9839 01:52:32 -1301.918800 0.0065 BFGS: 9840 01:52:32 -1301.918685 0.0000 BFGS: 9841 01:52:32 -1301.918718 0.0000 BFGS: 9842 01:52:32 -1301.918768 0.0065 BFGS: 9843 01:52:32 -1301.918720 0.0000 BFGS: 9844 01:52:32 -1301.918686 0.0000 BFGS: 9845 01:52:32 -1301.918720 0.0000 BFGS: 9846 01:52:32 -1301.918686 0.0000 BFGS: 9847 01:52:32 -1301.918720 0.0000 BFGS: 9848 01:52:32 -1301.918686 0.0000 BFGS: 9849 01:52:32 -1301.918783 0.0065 BFGS: 9850 01:52:32 -1301.918686 0.0000 BFGS: 9851 01:52:32 -1301.918716 0.0000 BFGS: 9852 01:52:32 -1301.918686 0.0000 BFGS: 9853 01:52:32 -1301.918720 0.0000 BFGS: 9854 01:52:32 -1301.918686 0.0000 BFGS: 9855 01:52:32 -1301.918720 0.0000 BFGS: 9856 01:52:32 -1301.918686 0.0000 BFGS: 9857 01:52:32 -1301.918720 0.0000 BFGS: 9858 01:52:32 -1301.918686 0.0000 BFGS: 9859 01:52:32 -1301.918701 0.0000 BFGS: 9860 01:52:32 -1301.918771 0.0065 BFGS: 9861 01:52:32 -1301.918716 0.0000 BFGS: 9862 01:52:32 -1301.918767 0.0065 BFGS: 9863 01:52:32 -1301.918718 0.0000 BFGS: 9864 01:52:32 -1301.918767 0.0065 BFGS: 9865 01:52:32 -1301.918718 0.0000 BFGS: 9866 01:52:32 -1301.918768 0.0065 BFGS: 9867 01:52:32 -1301.918718 0.0000 BFGS: 9868 01:52:32 -1301.918685 0.0000 BFGS: 9869 01:52:32 -1301.918720 0.0000 BFGS: 9870 01:52:32 -1301.918686 0.0000 BFGS: 9871 01:52:32 -1301.918720 0.0000 BFGS: 9872 01:52:32 -1301.918686 0.0000 BFGS: 9873 01:52:32 -1301.918701 0.0000 BFGS: 9874 01:52:32 -1301.918689 0.0000 BFGS: 9875 01:52:32 -1301.918716 0.0000 BFGS: 9876 01:52:32 -1301.918686 0.0000 BFGS: 9877 01:52:32 -1301.918720 0.0000 BFGS: 9878 01:52:32 -1301.918686 0.0000 BFGS: 9879 01:52:32 -1301.918720 0.0000 BFGS: 9880 01:52:32 -1301.918768 0.0065 BFGS: 9881 01:52:32 -1301.918783 0.0065 BFGS: 9882 01:52:32 -1301.918763 0.0065 BFGS: 9883 01:52:32 -1301.918705 0.0000 BFGS: 9884 01:52:32 -1301.918686 0.0000 BFGS: 9885 01:52:32 -1301.918800 0.0065 BFGS: 9886 01:52:32 -1301.918683 0.0000 BFGS: 9887 01:52:32 -1301.918718 0.0000 BFGS: 9888 01:52:32 -1301.918686 0.0000 BFGS: 9889 01:52:32 -1301.918720 0.0000 BFGS: 9890 01:52:32 -1301.918686 0.0000 BFGS: 9891 01:52:32 -1301.918720 0.0000 BFGS: 9892 01:52:33 -1301.918768 0.0065 BFGS: 9893 01:52:33 -1301.918701 0.0000 BFGS: 9894 01:52:33 -1301.918686 0.0000 BFGS: 9895 01:52:33 -1301.918716 0.0000 BFGS: 9896 01:52:33 -1301.918686 0.0000 BFGS: 9897 01:52:33 -1301.918720 0.0000 BFGS: 9898 01:52:33 -1301.918686 0.0000 BFGS: 9899 01:52:33 -1301.918720 0.0000 BFGS: 9900 01:52:33 -1301.918686 0.0000 BFGS: 9901 01:52:33 -1301.918720 0.0000 BFGS: 9902 01:52:33 -1301.918686 0.0000 BFGS: 9903 01:52:33 -1301.918701 0.0000 BFGS: 9904 01:52:33 -1301.918689 0.0000 BFGS: 9905 01:52:33 -1301.918716 0.0000 BFGS: 9906 01:52:33 -1301.918686 0.0000 BFGS: 9907 01:52:33 -1301.918720 0.0000 BFGS: 9908 01:52:33 -1301.918686 0.0000 BFGS: 9909 01:52:33 -1301.918720 0.0000 BFGS: 9910 01:52:33 -1301.918686 0.0000 BFGS: 9911 01:52:33 -1301.918701 0.0000 BFGS: 9912 01:52:33 -1301.918689 0.0000 BFGS: 9913 01:52:33 -1301.918716 0.0000 BFGS: 9914 01:52:33 -1301.918686 0.0000 BFGS: 9915 01:52:33 -1301.918720 0.0000 BFGS: 9916 01:52:33 -1301.918686 0.0000 BFGS: 9917 01:52:33 -1301.918802 0.0065 BFGS: 9918 01:52:33 -1301.918685 0.0000 BFGS: 9919 01:52:33 -1301.918720 0.0000 BFGS: 9920 01:52:33 -1301.918686 0.0000 BFGS: 9921 01:52:33 -1301.918701 0.0000 BFGS: 9922 01:52:33 -1301.918689 0.0000 BFGS: 9923 01:52:33 -1301.918716 0.0000 BFGS: 9924 01:52:33 -1301.918686 0.0000 BFGS: 9925 01:52:33 -1301.918720 0.0000 BFGS: 9926 01:52:33 -1301.918686 0.0000 BFGS: 9927 01:52:33 -1301.918720 0.0000 BFGS: 9928 01:52:33 -1301.918768 0.0065 BFGS: 9929 01:52:33 -1301.918699 0.0000 BFGS: 9930 01:52:33 -1301.918689 0.0000 BFGS: 9931 01:52:33 -1301.918716 0.0000 BFGS: 9932 01:52:33 -1301.918686 0.0000 BFGS: 9933 01:52:33 -1301.918720 0.0000 BFGS: 9934 01:52:33 -1301.918686 0.0000 BFGS: 9935 01:52:33 -1301.918720 0.0000 BFGS: 9936 01:52:33 -1301.918686 0.0000 BFGS: 9937 01:52:33 -1301.918720 0.0000 BFGS: 9938 01:52:33 -1301.918686 0.0000 BFGS: 9939 01:52:33 -1301.918701 0.0000 BFGS: 9940 01:52:33 -1301.918771 0.0065 BFGS: 9941 01:52:33 -1301.918716 0.0000 BFGS: 9942 01:52:33 -1301.918685 0.0000 BFGS: 9943 01:52:33 -1301.918718 0.0000 BFGS: 9944 01:52:33 -1301.918686 0.0000 BFGS: 9945 01:52:33 -1301.918720 0.0000 BFGS: 9946 01:52:33 -1301.918686 0.0000 BFGS: 9947 01:52:33 -1301.918701 0.0000 BFGS: 9948 01:52:33 -1301.918689 0.0000 BFGS: 9949 01:52:33 -1301.918718 0.0000 BFGS: 9950 01:52:33 -1301.918685 0.0000 BFGS: 9951 01:52:33 -1301.918718 0.0000 BFGS: 9952 01:52:33 -1301.918692 0.0000 BFGS: 9953 01:52:33 -1301.918698 0.0000 BFGS: 9954 01:52:34 -1301.918689 0.0000 BFGS: 9955 01:52:34 -1301.918718 0.0000 BFGS: 9956 01:52:34 -1301.918685 0.0000 BFGS: 9957 01:52:34 -1301.918718 0.0000 BFGS: 9958 01:52:34 -1301.918692 0.0000 BFGS: 9959 01:52:34 -1301.918698 0.0000 BFGS: 9960 01:52:34 -1301.918771 0.0065 BFGS: 9961 01:52:34 -1301.918705 0.0000 BFGS: 9962 01:52:34 -1301.918689 0.0000 BFGS: 9963 01:52:34 -1301.918716 0.0000 BFGS: 9964 01:52:34 -1301.918686 0.0000 BFGS: 9965 01:52:34 -1301.918720 0.0000 BFGS: 9966 01:52:34 -1301.918686 0.0000 BFGS: 9967 01:52:34 -1301.918701 0.0000 BFGS: 9968 01:52:34 -1301.918689 0.0000 BFGS: 9969 01:52:34 -1301.918717 0.0000 BFGS: 9970 01:52:34 -1301.918686 0.0000 BFGS: 9971 01:52:34 -1301.918720 0.0000 BFGS: 9972 01:52:34 -1301.918686 0.0000 BFGS: 9973 01:52:34 -1301.918720 0.0000 BFGS: 9974 01:52:34 -1301.918768 0.0065 BFGS: 9975 01:52:34 -1301.918701 0.0000 BFGS: 9976 01:52:34 -1301.918686 0.0000 BFGS: 9977 01:52:34 -1301.918716 0.0000 BFGS: 9978 01:52:34 -1301.918686 0.0000 BFGS: 9979 01:52:34 -1301.918720 0.0000 BFGS: 9980 01:52:34 -1301.918686 0.0000 BFGS: 9981 01:52:34 -1301.918720 0.0000 BFGS: 9982 01:52:34 -1301.918768 0.0065 BFGS: 9983 01:52:34 -1301.918781 0.0065 BFGS: 9984 01:52:34 -1301.918681 0.0000 BFGS: 9985 01:52:34 -1301.918718 0.0000 BFGS: 9986 01:52:34 -1301.918685 0.0000 BFGS: 9987 01:52:34 -1301.918718 0.0000 BFGS: 9988 01:52:34 -1301.918692 0.0000 BFGS: 9989 01:52:34 -1301.918800 0.0065 BFGS: 9990 01:52:34 -1301.918693 0.0000 BFGS: 9991 01:52:34 -1301.918698 0.0000 BFGS: 9992 01:52:34 -1301.918681 0.0000 BFGS: 9993 01:52:34 -1301.918719 0.0000 BFGS: 9994 01:52:34 -1301.918684 0.0000 BFGS: 9995 01:52:34 -1301.918712 0.0000 BFGS: 9996 01:52:34 -1301.918688 0.0000 BFGS: 9997 01:52:34 -1301.918718 0.0000 BFGS: 9998 01:52:34 -1301.918767 0.0065 BFGS: 9999 01:52:34 -1301.918800 0.0065 BFGS: 10000 01:52:34 -1301.918685 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.3669619906448726e-06 eV/Angstrom Maximum stress component: 1.7139892768590538e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 7.62766403e-32 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.10509794e-16 0.00000000e+00 6.25000055e-01] [6.02503902e-17 8.47937246e-17 3.74999945e-01] [6.66666667e-01 3.33333333e-01 9.58333388e-01] [6.66666667e-01 3.33333333e-01 7.08333279e-01] [3.33333333e-01 6.66666667e-01 2.91666721e-01] [3.33333333e-01 6.66666667e-01 4.16666121e-02] [5.00000000e-01 0.00000000e+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] [1.10920844e-16 3.35717953e-30 7.60391711e-01] [3.59461954e-17 1.14449302e-30 2.39608289e-01] [6.66666667e-01 3.33333333e-01 9.37250443e-02] [6.66666667e-01 3.33333333e-01 5.72941622e-01] [3.33333333e-01 6.66666667e-01 4.27058378e-01] [3.33333333e-01 6.66666667e-01 9.06274956e-01] [5.13855530e-01 4.86144470e-01 2.46536082e-01] [5.13855530e-01 2.77110604e-02 2.46536082e-01] [9.72288940e-01 4.86144470e-01 2.46536082e-01] [4.86144470e-01 5.13855530e-01 7.53463918e-01] [2.77110604e-02 5.13855530e-01 7.53463918e-01] [4.86144470e-01 9.72288940e-01 7.53463918e-01] [1.80522197e-01 8.19477803e-01 5.79869415e-01] [1.80522197e-01 3.61044394e-01 5.79869415e-01] [6.38955606e-01 8.19477803e-01 5.79869415e-01] [1.52811136e-01 8.47188864e-01 8.67972514e-02] [6.94377727e-01 8.47188864e-01 8.67972514e-02] [1.52811136e-01 3.05622273e-01 8.67972514e-02] [8.47188864e-01 1.52811136e-01 9.13202749e-01] [8.47188864e-01 6.94377727e-01 9.13202749e-01] [3.05622273e-01 1.52811136e-01 9.13202749e-01] [8.19477803e-01 1.80522197e-01 4.20130585e-01] [3.61044394e-01 1.80522197e-01 4.20130585e-01] [8.19477803e-01 6.38955606e-01 4.20130585e-01]] cellpar = Cell([[5.969224545039143, -1.0523642698893106e-17, -4.500430962484896e-16], [-2.984612272519572, 5.1695000968975044, -8.883556551853998e-16], [-1.9901319528179404e-15, -3.1806642077488887e-15, 14.621554687826674]]) forces = [[-4.88424936e-45 -7.80609401e-45 3.58847156e-29] [ 1.67459978e-44 2.67637509e-44 -1.23033311e-28] [-5.58199927e-45 -8.92125030e-45 4.10111035e-29] [ 1.99223467e-22 2.97358740e-22 -1.36696199e-06] [-1.99223467e-22 -2.82154792e-22 1.36696199e-06] [ 2.08001470e-22 2.97358740e-22 -1.36696199e-06] [-1.90445464e-22 -2.82154792e-22 1.36696199e-06] [ 1.94834465e-22 2.89756766e-22 -1.36696199e-06] [-1.94834465e-22 -2.89756766e-22 1.36696199e-06] [ 1.67427125e-28 -1.15996915e-28 -1.64044414e-28] [ 8.37135623e-29 -2.89992286e-29 1.43538862e-28] [-1.17198987e-28 -2.89992286e-29 1.64044414e-28] [-1.46498734e-28 1.15996915e-28 -7.17694312e-29] [-8.37135623e-29 2.89992286e-29 -1.79423578e-29] [-1.33941700e-28 4.48423885e-44 -2.05055518e-28] [ 1.33941700e-28 -1.15996915e-28 -1.64044414e-28] [ 6.69708498e-29 -3.13424445e-44 1.43538862e-28] [-1.00456275e-28 -5.79984573e-29 1.64044414e-28] [-1.78342545e-23 -2.11947450e-23 1.14905704e-07] [-1.91625278e-24 1.73937581e-23 -1.14905704e-07] [-6.86175044e-24 -3.25977057e-23 1.14905704e-07] [ 4.66724964e-24 2.87967188e-23 -1.14905704e-07] [-2.00287553e-23 -2.49957319e-23 1.14905704e-07] [ 2.47274883e-24 2.49957319e-23 -1.14905704e-07] [ 7.28968746e-07 -4.20870302e-07 2.85458516e-07] [-8.22567307e-23 8.41740603e-07 2.85458516e-07] [-7.28968746e-07 -4.20870302e-07 2.85458516e-07] [-7.28968746e-07 4.20870302e-07 -2.85458516e-07] [ 7.28968746e-07 4.20870302e-07 -2.85458516e-07] [ 2.40260789e-22 -8.41740603e-07 -2.85458516e-07] [ 7.28968746e-07 -4.20870302e-07 2.85458516e-07] [-2.40260789e-22 8.41740603e-07 2.85458516e-07] [-7.28968746e-07 -4.20870302e-07 2.85458516e-07] [-7.28968746e-07 4.20870302e-07 -2.85458516e-07] [ 7.28968746e-07 4.20870302e-07 -2.85458516e-07] [ 1.61258760e-22 -8.41740603e-07 -2.85458516e-07] [ 7.28968746e-07 -4.20870302e-07 2.85458516e-07] [-8.22567307e-23 8.41740603e-07 2.85458516e-07] [-7.28968746e-07 -4.20870302e-07 2.85458516e-07] [-7.28968746e-07 4.20870302e-07 -2.85458516e-07] [ 7.28968746e-07 4.20870302e-07 -2.85458516e-07] [ 8.22567307e-23 -8.41740603e-07 -2.85458516e-07]] stress = [1.60162335e-07 1.60162335e-07 1.71398928e-07 2.49399537e-21 8.73807197e-22 4.96252748e-23] energy per atom = -30.998063933975065 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_hR14_166_acd_ch, while relaxed is A3B4_cF56_227_ad_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.