element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_aef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', '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: ['11.1635', '0.72900076', '0.92398441', '153.4978', '0.93326629', '0.62687248', '0.80268559', '0.043703146', '0.5600194', '0.64096423', '0.66369039'] 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. 0. 0. ] [0. 0.06673371 0.25 ] [0.87312752 0.30268559 0.95629685] [0.4399806 0.64096423 0.33630961]] spacegroup = 15 cell = [[11.1635, 0, 0], [0, 8.1382, 0], [-9.2309817169148, 0, 4.6028402700925]] ========================================= Step Time Energy fmax BFGS: 0 09:32:19 -327.489912 1.488525 BFGS: 1 09:32:20 -327.792645 0.912594 BFGS: 2 09:32:20 -327.952170 0.367933 BFGS: 3 09:32:20 -327.968957 0.231611 BFGS: 4 09:32:20 -327.974419 0.230689 BFGS: 5 09:32:20 -327.979892 0.207611 BFGS: 6 09:32:20 -327.985940 0.152972 BFGS: 7 09:32:20 -327.990079 0.105888 BFGS: 8 09:32:20 -327.992205 0.082818 BFGS: 9 09:32:21 -327.993824 0.073712 BFGS: 10 09:32:21 -327.995075 0.092737 BFGS: 11 09:32:21 -327.996643 0.063241 BFGS: 12 09:32:21 -327.997690 0.064321 BFGS: 13 09:32:21 -327.997292 0.057054 BFGS: 14 09:32:21 -327.996149 0.103837 BFGS: 15 09:32:21 -327.998558 0.135512 BFGS: 16 09:32:21 -327.998010 0.101893 BFGS: 17 09:32:21 -327.999007 0.055543 BFGS: 18 09:32:21 -327.999317 0.051550 BFGS: 19 09:32:21 -327.999637 0.046822 BFGS: 20 09:32:22 -327.999556 0.073629 BFGS: 21 09:32:22 -328.000654 0.106452 BFGS: 22 09:32:22 -328.002294 0.104789 BFGS: 23 09:32:22 -328.003353 0.055767 BFGS: 24 09:32:22 -328.002968 0.022441 BFGS: 25 09:32:22 -328.003011 0.023595 BFGS: 26 09:32:22 -328.003050 0.025173 BFGS: 27 09:32:22 -328.003125 0.027240 BFGS: 28 09:32:22 -328.003386 0.036688 BFGS: 29 09:32:22 -328.003860 0.047449 BFGS: 30 09:32:22 -328.003561 0.040322 BFGS: 31 09:32:22 -328.003873 0.017323 BFGS: 32 09:32:22 -328.003931 0.007592 BFGS: 33 09:32:22 -328.003938 0.007783 BFGS: 34 09:32:22 -328.003936 0.007816 BFGS: 35 09:32:22 -328.003956 0.007849 BFGS: 36 09:32:22 -328.004004 0.007793 BFGS: 37 09:32:22 -328.004056 0.009115 BFGS: 38 09:32:22 -328.004095 0.013058 BFGS: 39 09:32:22 -328.004318 0.014659 BFGS: 40 09:32:22 -328.003804 0.012176 BFGS: 41 09:32:22 -328.003873 0.008787 BFGS: 42 09:32:22 -328.003879 0.006899 BFGS: 43 09:32:22 -328.003881 0.006519 BFGS: 44 09:32:22 -328.003877 0.006227 BFGS: 45 09:32:23 -328.003880 0.005704 BFGS: 46 09:32:23 -328.003902 0.004901 BFGS: 47 09:32:23 -328.003948 0.006914 BFGS: 48 09:32:23 -328.004068 0.011125 BFGS: 49 09:32:23 -328.004460 0.015617 BFGS: 50 09:32:23 -328.004699 0.017852 BFGS: 51 09:32:23 -328.004951 0.018387 BFGS: 52 09:32:23 -328.008067 0.017408 BFGS: 53 09:32:23 -328.008421 0.014501 BFGS: 54 09:32:23 -328.009388 0.009647 BFGS: 55 09:32:23 -328.009483 0.001841 BFGS: 56 09:32:23 -328.009465 0.000231 BFGS: 57 09:32:23 -328.009468 0.000156 BFGS: 58 09:32:23 -328.009467 0.000059 BFGS: 59 09:32:24 -328.009471 0.000007 BFGS: 60 09:32:24 -328.009464 0.000001 BFGS: 61 09:32:24 -328.009462 0.000000 BFGS: 62 09:32:24 -328.009461 0.000000 BFGS: 63 09:32:24 -328.009465 0.000000 BFGS: 64 09:32:24 -328.009462 0.000000 BFGS: 65 09:32:24 -328.009462 0.000000 BFGS: 66 09:32:24 -328.009462 0.000000 BFGS: 67 09:32:24 -328.009461 0.000000 BFGS: 68 09:32:24 -328.009473 0.000007 BFGS: 69 09:32:24 -328.009462 0.000000 BFGS: 70 09:32:24 -328.009467 0.000001 BFGS: 71 09:32:24 -328.009466 0.000001 BFGS: 72 09:32:24 -328.009465 0.000000 BFGS: 73 09:32:24 -328.009471 0.000005 BFGS: 74 09:32:24 -328.009469 0.000010 BFGS: 75 09:32:24 -328.009466 0.000002 BFGS: 76 09:32:24 -328.009472 0.000001 BFGS: 77 09:32:24 -328.009463 0.000001 BFGS: 78 09:32:24 -328.009460 0.000000 BFGS: 79 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-328.009461 0.000000 BFGS: 9765 09:36:35 -328.009460 0.000000 BFGS: 9766 09:36:35 -328.009459 0.000000 BFGS: 9767 09:36:35 -328.009460 0.000000 BFGS: 9768 09:36:35 -328.009461 0.000000 BFGS: 9769 09:36:35 -328.009460 0.000000 BFGS: 9770 09:36:35 -328.009459 0.000000 BFGS: 9771 09:36:35 -328.009460 0.000000 BFGS: 9772 09:36:35 -328.009462 0.000000 BFGS: 9773 09:36:35 -328.009459 0.000000 BFGS: 9774 09:36:35 -328.009460 0.000000 BFGS: 9775 09:36:35 -328.009460 0.000000 BFGS: 9776 09:36:35 -328.009459 0.000000 BFGS: 9777 09:36:35 -328.009461 0.000000 BFGS: 9778 09:36:35 -328.009460 0.000000 BFGS: 9779 09:36:35 -328.009459 0.000000 BFGS: 9780 09:36:35 -328.009460 0.000000 BFGS: 9781 09:36:35 -328.009461 0.000000 BFGS: 9782 09:36:35 -328.009460 0.000000 BFGS: 9783 09:36:35 -328.009459 0.000000 BFGS: 9784 09:36:35 -328.009460 0.000000 BFGS: 9785 09:36:35 -328.009462 0.000000 BFGS: 9786 09:36:35 -328.009459 0.000000 BFGS: 9787 09:36:35 -328.009460 0.000000 BFGS: 9788 09:36:35 -328.009460 0.000000 BFGS: 9789 09:36:35 -328.009460 0.000000 BFGS: 9790 09:36:35 -328.009460 0.000000 BFGS: 9791 09:36:35 -328.009460 0.000000 BFGS: 9792 09:36:35 -328.009459 0.000000 BFGS: 9793 09:36:35 -328.009460 0.000000 BFGS: 9794 09:36:35 -328.009461 0.000000 BFGS: 9795 09:36:35 -328.009460 0.000000 BFGS: 9796 09:36:35 -328.009459 0.000000 BFGS: 9797 09:36:35 -328.009460 0.000000 BFGS: 9798 09:36:35 -328.009460 0.000000 BFGS: 9799 09:36:35 -328.009460 0.000000 BFGS: 9800 09:36:35 -328.009460 0.000000 BFGS: 9801 09:36:35 -328.009460 0.000000 BFGS: 9802 09:36:35 -328.009459 0.000000 BFGS: 9803 09:36:35 -328.009461 0.000000 BFGS: 9804 09:36:35 -328.009460 0.000000 BFGS: 9805 09:36:35 -328.009459 0.000000 BFGS: 9806 09:36:35 -328.009460 0.000000 BFGS: 9807 09:36:35 -328.009461 0.000000 BFGS: 9808 09:36:35 -328.009460 0.000000 BFGS: 9809 09:36:35 -328.009459 0.000000 BFGS: 9810 09:36:35 -328.009460 0.000000 BFGS: 9811 09:36:35 -328.009460 0.000000 BFGS: 9812 09:36:35 -328.009460 0.000000 BFGS: 9813 09:36:35 -328.009460 0.000000 BFGS: 9814 09:36:35 -328.009460 0.000000 BFGS: 9815 09:36:36 -328.009459 0.000000 BFGS: 9816 09:36:36 -328.009461 0.000000 BFGS: 9817 09:36:36 -328.009460 0.000000 BFGS: 9818 09:36:36 -328.009459 0.000000 BFGS: 9819 09:36:36 -328.009460 0.000000 BFGS: 9820 09:36:36 -328.009461 0.000000 BFGS: 9821 09:36:36 -328.009460 0.000000 BFGS: 9822 09:36:36 -328.009459 0.000000 BFGS: 9823 09:36:36 -328.009460 0.000000 BFGS: 9824 09:36:36 -328.009460 0.000000 BFGS: 9825 09:36:36 -328.009461 0.000000 BFGS: 9826 09:36:36 -328.009460 0.000000 BFGS: 9827 09:36:36 -328.009460 0.000000 BFGS: 9828 09:36:36 -328.009459 0.000000 BFGS: 9829 09:36:36 -328.009461 0.000000 BFGS: 9830 09:36:36 -328.009460 0.000000 BFGS: 9831 09:36:36 -328.009459 0.000000 BFGS: 9832 09:36:36 -328.009460 0.000000 BFGS: 9833 09:36:36 -328.009461 0.000000 BFGS: 9834 09:36:36 -328.009460 0.000000 BFGS: 9835 09:36:36 -328.009459 0.000000 BFGS: 9836 09:36:36 -328.009460 0.000000 BFGS: 9837 09:36:36 -328.009460 0.000000 BFGS: 9838 09:36:36 -328.009460 0.000000 BFGS: 9839 09:36:36 -328.009460 0.000000 BFGS: 9840 09:36:36 -328.009460 0.000000 BFGS: 9841 09:36:36 -328.009459 0.000000 BFGS: 9842 09:36:36 -328.009461 0.000000 BFGS: 9843 09:36:36 -328.009460 0.000000 BFGS: 9844 09:36:36 -328.009459 0.000000 BFGS: 9845 09:36:36 -328.009460 0.000000 BFGS: 9846 09:36:36 -328.009461 0.000000 BFGS: 9847 09:36:36 -328.009460 0.000000 BFGS: 9848 09:36:36 -328.009459 0.000000 BFGS: 9849 09:36:36 -328.009460 0.000000 BFGS: 9850 09:36:36 -328.009460 0.000000 BFGS: 9851 09:36:36 -328.009460 0.000000 BFGS: 9852 09:36:36 -328.009460 0.000000 BFGS: 9853 09:36:36 -328.009460 0.000000 BFGS: 9854 09:36:36 -328.009459 0.000000 BFGS: 9855 09:36:36 -328.009461 0.000000 BFGS: 9856 09:36:36 -328.009460 0.000000 BFGS: 9857 09:36:36 -328.009459 0.000000 BFGS: 9858 09:36:36 -328.009460 0.000000 BFGS: 9859 09:36:36 -328.009461 0.000000 BFGS: 9860 09:36:36 -328.009460 0.000000 BFGS: 9861 09:36:36 -328.009459 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9886 09:36:37 -328.009460 0.000000 BFGS: 9887 09:36:37 -328.009459 0.000000 BFGS: 9888 09:36:37 -328.009460 0.000000 BFGS: 9889 09:36:37 -328.009462 0.000000 BFGS: 9890 09:36:37 -328.009459 0.000000 BFGS: 9891 09:36:37 -328.009460 0.000000 BFGS: 9892 09:36:37 -328.009460 0.000000 BFGS: 9893 09:36:37 -328.009459 0.000000 BFGS: 9894 09:36:37 -328.009461 0.000000 BFGS: 9895 09:36:37 -328.009460 0.000000 BFGS: 9896 09:36:37 -328.009459 0.000000 BFGS: 9897 09:36:37 -328.009460 0.000000 BFGS: 9898 09:36:37 -328.009461 0.000000 BFGS: 9899 09:36:37 -328.009460 0.000000 BFGS: 9900 09:36:37 -328.009459 0.000000 BFGS: 9901 09:36:37 -328.009460 0.000000 BFGS: 9902 09:36:37 -328.009460 0.000000 BFGS: 9903 09:36:37 -328.009460 0.000000 BFGS: 9904 09:36:37 -328.009460 0.000000 BFGS: 9905 09:36:37 -328.009460 0.000000 BFGS: 9906 09:36:37 -328.009459 0.000000 BFGS: 9907 09:36:37 -328.009461 0.000000 BFGS: 9908 09:36:37 -328.009460 0.000000 BFGS: 9909 09:36:37 -328.009459 0.000000 BFGS: 9910 09:36:37 -328.009460 0.000000 BFGS: 9911 09:36:37 -328.009461 0.000000 BFGS: 9912 09:36:37 -328.009460 0.000000 BFGS: 9913 09:36:37 -328.009459 0.000000 BFGS: 9914 09:36:37 -328.009460 0.000000 BFGS: 9915 09:36:37 -328.009460 0.000000 BFGS: 9916 09:36:37 -328.009460 0.000000 BFGS: 9917 09:36:37 -328.009460 0.000000 BFGS: 9918 09:36:37 -328.009460 0.000000 BFGS: 9919 09:36:37 -328.009459 0.000000 BFGS: 9920 09:36:37 -328.009461 0.000000 BFGS: 9921 09:36:37 -328.009460 0.000000 BFGS: 9922 09:36:37 -328.009459 0.000000 BFGS: 9923 09:36:37 -328.009460 0.000000 BFGS: 9924 09:36:37 -328.009461 0.000000 BFGS: 9925 09:36:37 -328.009460 0.000000 BFGS: 9926 09:36:37 -328.009459 0.000000 BFGS: 9927 09:36:37 -328.009460 0.000000 BFGS: 9928 09:36:37 -328.009462 0.000000 BFGS: 9929 09:36:37 -328.009459 0.000000 BFGS: 9930 09:36:37 -328.009460 0.000000 BFGS: 9931 09:36:37 -328.009460 0.000000 BFGS: 9932 09:36:37 -328.009459 0.000000 BFGS: 9933 09:36:37 -328.009461 0.000000 BFGS: 9934 09:36:37 -328.009460 0.000000 BFGS: 9935 09:36:37 -328.009459 0.000000 BFGS: 9936 09:36:37 -328.009460 0.000000 BFGS: 9937 09:36:37 -328.009461 0.000000 BFGS: 9938 09:36:37 -328.009460 0.000000 BFGS: 9939 09:36:37 -328.009459 0.000000 BFGS: 9940 09:36:37 -328.009460 0.000000 BFGS: 9941 09:36:37 -328.009462 0.000000 BFGS: 9942 09:36:37 -328.009459 0.000000 BFGS: 9943 09:36:37 -328.009460 0.000000 BFGS: 9944 09:36:37 -328.009460 0.000000 BFGS: 9945 09:36:37 -328.009460 0.000000 BFGS: 9946 09:36:38 -328.009460 0.000000 BFGS: 9947 09:36:38 -328.009460 0.000000 BFGS: 9948 09:36:38 -328.009459 0.000000 BFGS: 9949 09:36:38 -328.009460 0.000000 BFGS: 9950 09:36:38 -328.009461 0.000000 BFGS: 9951 09:36:38 -328.009460 0.000000 BFGS: 9952 09:36:38 -328.009459 0.000000 BFGS: 9953 09:36:38 -328.009460 0.000000 BFGS: 9954 09:36:38 -328.009460 0.000000 BFGS: 9955 09:36:38 -328.009460 0.000000 BFGS: 9956 09:36:38 -328.009460 0.000000 BFGS: 9957 09:36:38 -328.009460 0.000000 BFGS: 9958 09:36:38 -328.009459 0.000000 BFGS: 9959 09:36:38 -328.009461 0.000000 BFGS: 9960 09:36:38 -328.009460 0.000000 BFGS: 9961 09:36:38 -328.009459 0.000000 BFGS: 9962 09:36:38 -328.009460 0.000000 BFGS: 9963 09:36:38 -328.009461 0.000000 BFGS: 9964 09:36:38 -328.009460 0.000000 BFGS: 9965 09:36:38 -328.009459 0.000000 BFGS: 9966 09:36:38 -328.009460 0.000000 BFGS: 9967 09:36:38 -328.009460 0.000000 BFGS: 9968 09:36:38 -328.009460 0.000000 BFGS: 9969 09:36:38 -328.009460 0.000000 BFGS: 9970 09:36:38 -328.009460 0.000000 BFGS: 9971 09:36:38 -328.009459 0.000000 BFGS: 9972 09:36:38 -328.009461 0.000000 BFGS: 9973 09:36:38 -328.009460 0.000000 BFGS: 9974 09:36:38 -328.009459 0.000000 BFGS: 9975 09:36:38 -328.009460 0.000000 BFGS: 9976 09:36:38 -328.009461 0.000000 BFGS: 9977 09:36:38 -328.009460 0.000000 BFGS: 9978 09:36:38 -328.009459 0.000000 BFGS: 9979 09:36:38 -328.009460 0.000000 BFGS: 9980 09:36:38 -328.009460 0.000000 BFGS: 9981 09:36:38 -328.009461 0.000000 BFGS: 9982 09:36:38 -328.009460 0.000000 BFGS: 9983 09:36:38 -328.009460 0.000000 BFGS: 9984 09:36:38 -328.009459 0.000000 BFGS: 9985 09:36:38 -328.009461 0.000000 BFGS: 9986 09:36:38 -328.009460 0.000000 BFGS: 9987 09:36:38 -328.009459 0.000000 BFGS: 9988 09:36:38 -328.009460 0.000000 BFGS: 9989 09:36:38 -328.009461 0.000000 BFGS: 9990 09:36:38 -328.009460 0.000000 BFGS: 9991 09:36:38 -328.009459 0.000000 BFGS: 9992 09:36:38 -328.009460 0.000000 BFGS: 9993 09:36:38 -328.009460 0.000000 BFGS: 9994 09:36:38 -328.009460 0.000000 BFGS: 9995 09:36:38 -328.009460 0.000000 BFGS: 9996 09:36:38 -328.009460 0.000000 BFGS: 9997 09:36:38 -328.009459 0.000000 BFGS: 9998 09:36:38 -328.009461 0.000000 BFGS: 9999 09:36:38 -328.009460 0.000000 BFGS: 10000 09:36:38 -328.009459 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.795598479260007e-08 eV/Angstrom Maximum stress component: 8.884596442159917e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.04173467e-31 1.99938799e-33 0.00000000e+00] [1.00000000e+00 8.35646308e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 6.65996126e-02 2.50000000e-01] [5.00000000e-01 5.66599613e-01 2.50000000e-01] [1.00000000e+00 9.33400387e-01 7.50000000e-01] [5.00000000e-01 4.33400387e-01 7.50000000e-01] [8.67673518e-01 2.97719760e-01 9.59508145e-01] [1.32326482e-01 2.97719760e-01 5.40491855e-01] [3.67673518e-01 7.97719760e-01 9.59508145e-01] [6.32326482e-01 7.97719760e-01 5.40491855e-01] [1.32326482e-01 7.02280240e-01 4.04918552e-02] [8.67673518e-01 7.02280240e-01 4.59508145e-01] [6.32326482e-01 2.02280240e-01 4.04918552e-02] [3.67673518e-01 2.02280240e-01 4.59508145e-01] [4.36955787e-01 6.37168308e-01 3.30965317e-01] [5.63044213e-01 6.37168308e-01 1.69034683e-01] [9.36955787e-01 1.37168308e-01 3.30965317e-01] [6.30442127e-02 1.37168308e-01 1.69034683e-01] [5.63044213e-01 3.62831692e-01 6.69034683e-01] [4.36955787e-01 3.62831692e-01 8.30965317e-01] [6.30442127e-02 8.62831692e-01 6.69034683e-01] [9.36955787e-01 8.62831692e-01 8.30965317e-01]] cellpar = Cell([[11.388738134831854, -1.017280010623467e-18, -0.016983292599248634], [-7.617634025036814e-19, 7.990460860943318, 4.3616760298707434e-18], [-9.424362062073666, 3.2823433170903265e-18, 4.657749458487496]]) forces = [[-1.33821194e-28 4.66076218e-47 6.61376962e-29] [-1.87412389e-28 6.29459881e-47 8.81969924e-29] [ 9.54126074e-29 -2.39244683e-47 -2.94481215e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.56566308e-27 -1.54220836e-08 -8.44775259e-27] [ 1.56566308e-27 -1.54220836e-08 -8.44775259e-27] [-1.55079406e-27 1.54220836e-08 8.44040395e-27] [-1.53592504e-27 1.54220836e-08 8.43305532e-27] [ 1.31527931e-08 2.70478444e-08 -1.83262577e-08] [-1.31527931e-08 2.70478444e-08 1.83262577e-08] [ 1.31527931e-08 2.70478444e-08 -1.83262577e-08] [-1.31527931e-08 2.70478444e-08 1.83262577e-08] [-1.31527931e-08 -2.70478444e-08 1.83262577e-08] [ 1.31527931e-08 -2.70478444e-08 -1.83262577e-08] [-1.31527931e-08 -2.70478444e-08 1.83262577e-08] [ 1.31527931e-08 -2.70478444e-08 -1.83262577e-08] [-4.85662276e-08 -6.54427834e-08 6.79559848e-08] [ 4.85662276e-08 -6.54427834e-08 -6.79559848e-08] [-4.85662276e-08 -6.54427834e-08 6.79559848e-08] [ 4.85662276e-08 -6.54427834e-08 -6.79559848e-08] [ 4.85662276e-08 6.54427834e-08 -6.79559848e-08] [-4.85662276e-08 6.54427834e-08 6.79559848e-08] [ 4.85662276e-08 6.54427834e-08 -6.79559848e-08] [-4.85662276e-08 6.54427834e-08 6.79559848e-08]] stress = [-1.45321767e-09 8.01727331e-12 -8.88459644e-09 -1.64392679e-28 -2.73918482e-09 -1.08901925e-28] energy per atom = -13.667060797912322 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0