element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_211_hi_i Parameter names: ['a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7706', '0.63443966', '0.16308402', '0.62664231'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0.63443966 0.63443966] [0.25 0.16308402 0.33691598] [0.25 0.62664231 0.87335769]] spacegroup = 211 cell = [[10.7706, 0, 0], [0, 10.7706, 0], [0, 0, 10.7706]] ========================================= Step Time Energy fmax BFGS: 0 05:09:50 -839.124022 3.195637 BFGS: 1 05:09:50 -841.777760 1.120745 BFGS: 2 05:09:50 -842.379842 0.849849 BFGS: 3 05:09:51 -842.845581 0.492906 BFGS: 4 05:09:51 -843.038409 0.252575 BFGS: 5 05:09:51 -843.065866 0.201750 BFGS: 6 05:09:51 -843.070410 0.189135 BFGS: 7 05:09:51 -843.073542 0.182134 BFGS: 8 05:09:52 -843.080365 0.171937 BFGS: 9 05:09:52 -843.097531 0.207813 BFGS: 10 05:09:52 -843.116127 0.258027 BFGS: 11 05:09:52 -843.136184 0.284842 BFGS: 12 05:09:52 -843.157631 0.297795 BFGS: 13 05:09:53 -843.179364 0.301324 BFGS: 14 05:09:53 -843.201590 0.297949 BFGS: 15 05:09:53 -843.227552 0.289267 BFGS: 16 05:09:54 -843.248805 0.276736 BFGS: 17 05:09:54 -843.268821 0.260958 BFGS: 18 05:09:55 -843.289414 0.242801 BFGS: 19 05:09:55 -843.307072 0.222622 BFGS: 20 05:09:56 -843.323100 0.200823 BFGS: 21 05:09:56 -843.337503 0.177686 BFGS: 22 05:09:57 -843.358213 0.153455 BFGS: 23 05:09:58 -843.373200 0.128479 BFGS: 24 05:09:59 -843.381803 0.102583 BFGS: 25 05:09:59 -843.389213 0.075607 BFGS: 26 05:10:00 -843.393504 0.047497 BFGS: 27 05:10:00 -843.396005 0.017851 BFGS: 28 05:10:01 -843.396231 0.002460 BFGS: 29 05:10:02 -843.396236 0.001556 BFGS: 30 05:10:02 -843.396249 0.000009 BFGS: 31 05:10:03 -843.396232 0.000002 BFGS: 32 05:10:04 -843.396503 0.000072 BFGS: 33 05:10:04 -843.396244 0.000003 BFGS: 34 05:10:05 -843.396511 0.000068 BFGS: 35 05:10:05 -843.396234 0.000004 BFGS: 36 05:10:06 -843.396226 0.000008 BFGS: 37 05:10:06 -843.396506 0.000070 BFGS: 38 05:10:06 -843.396219 0.000002 BFGS: 39 05:10:07 -843.396221 0.000002 BFGS: 40 05:10:08 -843.396214 0.000002 BFGS: 41 05:10:08 -843.396219 0.000002 BFGS: 42 05:10:08 -843.396218 0.000002 BFGS: 43 05:10:09 -843.396212 0.000001 BFGS: 44 05:10:09 -843.396219 0.000002 BFGS: 45 05:10:10 -843.396219 0.000002 BFGS: 46 05:10:10 -843.396525 0.000070 BFGS: 47 05:10:11 -843.396247 0.000001 BFGS: 48 05:10:12 -843.396236 0.000002 BFGS: 49 05:10:12 -843.396231 0.000001 BFGS: 50 05:10:13 -843.396235 0.000002 BFGS: 51 05:10:14 -843.396225 0.000002 BFGS: 52 05:10:14 -843.396236 0.000002 BFGS: 53 05:10:15 -843.396225 0.000002 BFGS: 54 05:10:16 -843.396236 0.000002 BFGS: 55 05:10:16 -843.396499 0.000070 BFGS: 56 05:10:17 -843.396235 0.000002 BFGS: 57 05:10:17 -843.396225 0.000002 BFGS: 58 05:10:18 -843.396236 0.000002 BFGS: 59 05:10:18 -843.396499 0.000070 BFGS: 60 05:10:19 -843.396235 0.000002 BFGS: 61 05:10:19 -843.396499 0.000070 BFGS: 62 05:10:19 -843.396235 0.000002 BFGS: 63 05:10:19 -843.396225 0.000002 BFGS: 64 05:10:19 -843.396236 0.000002 BFGS: 65 05:10:19 -843.396499 0.000070 BFGS: 66 05:10:20 -843.396235 0.000002 BFGS: 67 05:10:20 -843.396225 0.000002 BFGS: 68 05:10:21 -843.396236 0.000002 BFGS: 69 05:10:21 -843.396225 0.000002 BFGS: 70 05:10:21 -843.396510 0.000070 BFGS: 71 05:10:21 -843.396498 0.000070 BFGS: 72 05:10:21 -843.396235 0.000002 BFGS: 73 05:10:22 -843.396225 0.000002 BFGS: 74 05:10:23 -843.396236 0.000002 BFGS: 75 05:10:23 -843.396225 0.000002 BFGS: 76 05:10:24 -843.396236 0.000002 BFGS: 77 05:10:25 -843.396499 0.000070 BFGS: 78 05:10:25 -843.396235 0.000002 BFGS: 79 05:10:26 -843.396225 0.000002 BFGS: 80 05:10:26 -843.396236 0.000002 BFGS: 81 05:10:26 -843.396225 0.000002 BFGS: 82 05:10:27 -843.396236 0.000002 BFGS: 83 05:10:27 -843.396225 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0.000002 BFGS: 9769 06:10:09 -843.396498 0.000069 BFGS: 9770 06:10:09 -843.396499 0.000069 BFGS: 9771 06:10:10 -843.396226 0.000002 BFGS: 9772 06:10:10 -843.396225 0.000002 BFGS: 9773 06:10:10 -843.396225 0.000002 BFGS: 9774 06:10:10 -843.396224 0.000002 BFGS: 9775 06:10:10 -843.396224 0.000002 BFGS: 9776 06:10:11 -843.396224 0.000002 BFGS: 9777 06:10:11 -843.396224 0.000002 BFGS: 9778 06:10:11 -843.396224 0.000002 BFGS: 9779 06:10:11 -843.396224 0.000002 BFGS: 9780 06:10:12 -843.396224 0.000002 BFGS: 9781 06:10:12 -843.396224 0.000002 BFGS: 9782 06:10:12 -843.396224 0.000002 BFGS: 9783 06:10:12 -843.396224 0.000002 BFGS: 9784 06:10:12 -843.396224 0.000002 BFGS: 9785 06:10:12 -843.396224 0.000002 BFGS: 9786 06:10:13 -843.396224 0.000002 BFGS: 9787 06:10:13 -843.396224 0.000002 BFGS: 9788 06:10:13 -843.396224 0.000002 BFGS: 9789 06:10:13 -843.396224 0.000002 BFGS: 9790 06:10:13 -843.396224 0.000002 BFGS: 9791 06:10:13 -843.396224 0.000002 BFGS: 9792 06:10:13 -843.396224 0.000002 BFGS: 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-843.396224 0.000002 BFGS: 9818 06:10:26 -843.396224 0.000002 BFGS: 9819 06:10:27 -843.396224 0.000002 BFGS: 9820 06:10:27 -843.396224 0.000002 BFGS: 9821 06:10:28 -843.396224 0.000002 BFGS: 9822 06:10:29 -843.396498 0.000069 BFGS: 9823 06:10:29 -843.396226 0.000002 BFGS: 9824 06:10:29 -843.396498 0.000069 BFGS: 9825 06:10:30 -843.396226 0.000002 BFGS: 9826 06:10:30 -843.396499 0.000069 BFGS: 9827 06:10:30 -843.396226 0.000002 BFGS: 9828 06:10:30 -843.396225 0.000002 BFGS: 9829 06:10:32 -843.396225 0.000002 BFGS: 9830 06:10:32 -843.396225 0.000002 BFGS: 9831 06:10:33 -843.396498 0.000069 BFGS: 9832 06:10:34 -843.396226 0.000002 BFGS: 9833 06:10:35 -843.396225 0.000002 BFGS: 9834 06:10:35 -843.396225 0.000002 BFGS: 9835 06:10:35 -843.396498 0.000069 BFGS: 9836 06:10:36 -843.396226 0.000002 BFGS: 9837 06:10:36 -843.396225 0.000002 BFGS: 9838 06:10:36 -843.396225 0.000002 BFGS: 9839 06:10:36 -843.396224 0.000002 BFGS: 9840 06:10:37 -843.396498 0.000069 BFGS: 9841 06:10:37 -843.396226 0.000002 BFGS: 9842 06:10:37 -843.396225 0.000002 BFGS: 9843 06:10:38 -843.396224 0.000002 BFGS: 9844 06:10:38 -843.396224 0.000002 BFGS: 9845 06:10:38 -843.396224 0.000002 BFGS: 9846 06:10:38 -843.396224 0.000002 BFGS: 9847 06:10:38 -843.396224 0.000002 BFGS: 9848 06:10:38 -843.396224 0.000002 BFGS: 9849 06:10:39 -843.396498 0.000069 BFGS: 9850 06:10:39 -843.396500 0.000069 BFGS: 9851 06:10:39 -843.396226 0.000002 BFGS: 9852 06:10:40 -843.396225 0.000002 BFGS: 9853 06:10:40 -843.396225 0.000002 BFGS: 9854 06:10:40 -843.396224 0.000002 BFGS: 9855 06:10:41 -843.396224 0.000002 BFGS: 9856 06:10:41 -843.396224 0.000002 BFGS: 9857 06:10:41 -843.396224 0.000002 BFGS: 9858 06:10:42 -843.396224 0.000002 BFGS: 9859 06:10:43 -843.396224 0.000002 BFGS: 9860 06:10:44 -843.396224 0.000002 BFGS: 9861 06:10:44 -843.396224 0.000002 BFGS: 9862 06:10:44 -843.396224 0.000002 BFGS: 9863 06:10:45 -843.396498 0.000069 BFGS: 9864 06:10:45 -843.396226 0.000002 BFGS: 9865 06:10:45 -843.396224 0.000002 BFGS: 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-843.396224 0.000002 BFGS: 9891 06:10:51 -843.396224 0.000002 BFGS: 9892 06:10:51 -843.396224 0.000002 BFGS: 9893 06:10:52 -843.396224 0.000002 BFGS: 9894 06:10:52 -843.396224 0.000002 BFGS: 9895 06:10:53 -843.396224 0.000002 BFGS: 9896 06:10:53 -843.396224 0.000002 BFGS: 9897 06:10:53 -843.396224 0.000002 BFGS: 9898 06:10:54 -843.396224 0.000002 BFGS: 9899 06:10:54 -843.396498 0.000069 BFGS: 9900 06:10:54 -843.396226 0.000002 BFGS: 9901 06:10:54 -843.396224 0.000002 BFGS: 9902 06:10:55 -843.396224 0.000002 BFGS: 9903 06:10:55 -843.396224 0.000002 BFGS: 9904 06:10:55 -843.396224 0.000002 BFGS: 9905 06:10:55 -843.396224 0.000002 BFGS: 9906 06:10:55 -843.396224 0.000002 BFGS: 9907 06:10:56 -843.396224 0.000002 BFGS: 9908 06:10:56 -843.396498 0.000069 BFGS: 9909 06:10:56 -843.396226 0.000002 BFGS: 9910 06:10:56 -843.396224 0.000002 BFGS: 9911 06:10:57 -843.396224 0.000002 BFGS: 9912 06:10:57 -843.396224 0.000002 BFGS: 9913 06:10:57 -843.396224 0.000002 BFGS: 9914 06:10:57 -843.396224 0.000002 BFGS: 9915 06:10:57 -843.396498 0.000069 BFGS: 9916 06:10:57 -843.396226 0.000002 BFGS: 9917 06:10:58 -843.396224 0.000002 BFGS: 9918 06:10:58 -843.396224 0.000002 BFGS: 9919 06:10:58 -843.396224 0.000002 BFGS: 9920 06:10:58 -843.396224 0.000002 BFGS: 9921 06:10:59 -843.396224 0.000002 BFGS: 9922 06:10:59 -843.396224 0.000002 BFGS: 9923 06:10:59 -843.396224 0.000002 BFGS: 9924 06:10:59 -843.396224 0.000002 BFGS: 9925 06:10:59 -843.396224 0.000002 BFGS: 9926 06:11:00 -843.396224 0.000002 BFGS: 9927 06:11:00 -843.396224 0.000002 BFGS: 9928 06:11:00 -843.396224 0.000002 BFGS: 9929 06:11:00 -843.396224 0.000002 BFGS: 9930 06:11:00 -843.396224 0.000002 BFGS: 9931 06:11:00 -843.396224 0.000002 BFGS: 9932 06:11:00 -843.396224 0.000002 BFGS: 9933 06:11:01 -843.396224 0.000002 BFGS: 9934 06:11:01 -843.396224 0.000002 BFGS: 9935 06:11:01 -843.396224 0.000002 BFGS: 9936 06:11:01 -843.396224 0.000002 BFGS: 9937 06:11:02 -843.396224 0.000002 BFGS: 9938 06:11:02 -843.396224 0.000002 BFGS: 9939 06:11:02 -843.396224 0.000002 BFGS: 9940 06:11:03 -843.396224 0.000002 BFGS: 9941 06:11:03 -843.396224 0.000002 BFGS: 9942 06:11:03 -843.396224 0.000002 BFGS: 9943 06:11:03 -843.396224 0.000002 BFGS: 9944 06:11:03 -843.396224 0.000002 BFGS: 9945 06:11:04 -843.396224 0.000002 BFGS: 9946 06:11:04 -843.396224 0.000002 BFGS: 9947 06:11:04 -843.396224 0.000002 BFGS: 9948 06:11:04 -843.396224 0.000002 BFGS: 9949 06:11:04 -843.396224 0.000002 BFGS: 9950 06:11:05 -843.396224 0.000002 BFGS: 9951 06:11:05 -843.396498 0.000069 BFGS: 9952 06:11:05 -843.396226 0.000002 BFGS: 9953 06:11:05 -843.396224 0.000002 BFGS: 9954 06:11:05 -843.396224 0.000002 BFGS: 9955 06:11:05 -843.396224 0.000002 BFGS: 9956 06:11:06 -843.396224 0.000002 BFGS: 9957 06:11:06 -843.396498 0.000069 BFGS: 9958 06:11:07 -843.396500 0.000069 BFGS: 9959 06:11:07 -843.396226 0.000002 BFGS: 9960 06:11:08 -843.396225 0.000002 BFGS: 9961 06:11:09 -843.396225 0.000002 BFGS: 9962 06:11:09 -843.396224 0.000002 BFGS: 9963 06:11:10 -843.396224 0.000002 BFGS: 9964 06:11:10 -843.396224 0.000002 BFGS: 9965 06:11:10 -843.396224 0.000002 BFGS: 9966 06:11:11 -843.396224 0.000002 BFGS: 9967 06:11:11 -843.396224 0.000002 BFGS: 9968 06:11:11 -843.396224 0.000002 BFGS: 9969 06:11:11 -843.396224 0.000002 BFGS: 9970 06:11:11 -843.396224 0.000002 BFGS: 9971 06:11:11 -843.396224 0.000002 BFGS: 9972 06:11:11 -843.396498 0.000069 BFGS: 9973 06:11:11 -843.396226 0.000002 BFGS: 9974 06:11:12 -843.396224 0.000002 BFGS: 9975 06:11:12 -843.396224 0.000002 BFGS: 9976 06:11:12 -843.396498 0.000069 BFGS: 9977 06:11:12 -843.396226 0.000002 BFGS: 9978 06:11:12 -843.396225 0.000002 BFGS: 9979 06:11:12 -843.396224 0.000002 BFGS: 9980 06:11:12 -843.396224 0.000002 BFGS: 9981 06:11:13 -843.396224 0.000002 BFGS: 9982 06:11:13 -843.396224 0.000002 BFGS: 9983 06:11:13 -843.396224 0.000002 BFGS: 9984 06:11:13 -843.396224 0.000002 BFGS: 9985 06:11:14 -843.396224 0.000002 BFGS: 9986 06:11:14 -843.396224 0.000002 BFGS: 9987 06:11:14 -843.396224 0.000002 BFGS: 9988 06:11:14 -843.396224 0.000002 BFGS: 9989 06:11:15 -843.396224 0.000002 BFGS: 9990 06:11:16 -843.396224 0.000002 BFGS: 9991 06:11:17 -843.396224 0.000002 BFGS: 9992 06:11:17 -843.396224 0.000002 BFGS: 9993 06:11:17 -843.396224 0.000002 BFGS: 9994 06:11:18 -843.396224 0.000002 BFGS: 9995 06:11:18 -843.396224 0.000002 BFGS: 9996 06:11:18 -843.396498 0.000069 BFGS: 9997 06:11:18 -843.396226 0.000002 BFGS: 9998 06:11:18 -843.396224 0.000002 BFGS: 9999 06:11:18 -843.396224 0.000002 BFGS: 10000 06:11:18 -843.396224 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.6090453314567187e-06 eV/Angstrom Maximum stress component: 7.173112993936929e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.37760215e-01 6.37760215e-01] [5.02149053e-32 3.62239785e-01 6.37760215e-01] [0.00000000e+00 6.37760215e-01 3.62239785e-01] [9.45967895e-33 3.62239785e-01 3.62239785e-01] [6.37760215e-01 0.00000000e+00 6.37760215e-01] [6.37760215e-01 4.36963899e-32 3.62239785e-01] [3.62239785e-01 8.24632258e-17 6.37760215e-01] [3.62239785e-01 6.46325418e-32 3.62239785e-01] [6.37760215e-01 6.37760215e-01 0.00000000e+00] [3.62239785e-01 6.37760215e-01 4.23442067e-32] [6.37760215e-01 3.62239785e-01 0.00000000e+00] [3.62239785e-01 3.62239785e-01 8.24632258e-17] [5.00000000e-01 1.37760215e-01 1.37760215e-01] [5.00000000e-01 8.62239785e-01 1.37760215e-01] [5.00000000e-01 1.37760215e-01 8.62239785e-01] [5.00000000e-01 8.62239785e-01 8.62239785e-01] [1.37760215e-01 5.00000000e-01 1.37760215e-01] [1.37760215e-01 5.00000000e-01 8.62239785e-01] [8.62239785e-01 5.00000000e-01 1.37760215e-01] [8.62239785e-01 5.00000000e-01 8.62239785e-01] [1.37760215e-01 1.37760215e-01 5.00000000e-01] [8.62239785e-01 1.37760215e-01 5.00000000e-01] [1.37760215e-01 8.62239785e-01 5.00000000e-01] [8.62239785e-01 8.62239785e-01 5.00000000e-01] [2.50000000e-01 1.66435678e-01 3.33564322e-01] [7.50000000e-01 8.33564322e-01 3.33564322e-01] [7.50000000e-01 1.66435678e-01 6.66435678e-01] [2.50000000e-01 8.33564322e-01 6.66435678e-01] [3.33564322e-01 2.50000000e-01 1.66435678e-01] [3.33564322e-01 7.50000000e-01 8.33564322e-01] [6.66435678e-01 7.50000000e-01 1.66435678e-01] [6.66435678e-01 2.50000000e-01 8.33564322e-01] [1.66435678e-01 3.33564322e-01 2.50000000e-01] [8.33564322e-01 3.33564322e-01 7.50000000e-01] [1.66435678e-01 6.66435678e-01 7.50000000e-01] [8.33564322e-01 6.66435678e-01 2.50000000e-01] [1.66435678e-01 2.50000000e-01 6.66435678e-01] [8.33564322e-01 7.50000000e-01 6.66435678e-01] [1.66435678e-01 7.50000000e-01 3.33564322e-01] [8.33564322e-01 2.50000000e-01 3.33564322e-01] [2.50000000e-01 3.33564322e-01 8.33564322e-01] [7.50000000e-01 3.33564322e-01 1.66435678e-01] [7.50000000e-01 6.66435678e-01 8.33564322e-01] [2.50000000e-01 6.66435678e-01 1.66435678e-01] [3.33564322e-01 1.66435678e-01 7.50000000e-01] [3.33564322e-01 8.33564322e-01 2.50000000e-01] [6.66435678e-01 1.66435678e-01 2.50000000e-01] [6.66435678e-01 8.33564322e-01 7.50000000e-01] [2.50000000e-01 6.24518217e-01 8.75481783e-01] [7.50000000e-01 3.75481783e-01 8.75481783e-01] [7.50000000e-01 6.24518217e-01 1.24518217e-01] [2.50000000e-01 3.75481783e-01 1.24518217e-01] [8.75481783e-01 2.50000000e-01 6.24518217e-01] [8.75481783e-01 7.50000000e-01 3.75481783e-01] [1.24518217e-01 7.50000000e-01 6.24518217e-01] [1.24518217e-01 2.50000000e-01 3.75481783e-01] [6.24518217e-01 8.75481783e-01 2.50000000e-01] [3.75481783e-01 8.75481783e-01 7.50000000e-01] [6.24518217e-01 1.24518217e-01 7.50000000e-01] [3.75481783e-01 1.24518217e-01 2.50000000e-01] [6.24518217e-01 2.50000000e-01 1.24518217e-01] [3.75481783e-01 7.50000000e-01 1.24518217e-01] [6.24518217e-01 7.50000000e-01 8.75481783e-01] [3.75481783e-01 2.50000000e-01 8.75481783e-01] [2.50000000e-01 8.75481783e-01 3.75481783e-01] [7.50000000e-01 8.75481783e-01 6.24518217e-01] [7.50000000e-01 1.24518217e-01 3.75481783e-01] [2.50000000e-01 1.24518217e-01 6.24518217e-01] [8.75481783e-01 6.24518217e-01 7.50000000e-01] [8.75481783e-01 3.75481783e-01 2.50000000e-01] [1.24518217e-01 6.24518217e-01 2.50000000e-01] [1.24518217e-01 3.75481783e-01 7.50000000e-01]] cellpar = Cell([[10.611119938727917, -1.495916189084528e-32, 8.84901621015626e-33], [8.468728482289885e-32, 10.611119938727917, -1.3965663824235879e-18], [-8.854081400315506e-33, -1.3965663824235262e-18, 10.611119938727917]]) forces = [[ 6.51991951e-39 9.12313404e-07 9.12313404e-07] [-1.11609302e-29 -9.12313404e-07 9.12313404e-07] [ 5.58046513e-30 9.12313404e-07 -9.12313404e-07] [-5.58046513e-30 -9.12313404e-07 -9.12313404e-07] [ 9.12313404e-07 -1.20078319e-25 9.12313404e-07] [ 9.12313404e-07 1.20061578e-25 -9.12313404e-07] [-9.12313404e-07 -1.20042046e-25 9.12313404e-07] [-9.12313404e-07 1.20072739e-25 -9.12313404e-07] [ 9.12313404e-07 9.12313404e-07 -1.20067158e-25] [-9.12313404e-07 9.12313404e-07 -1.20078319e-25] [ 9.12313404e-07 -9.12313404e-07 1.20089480e-25] [-9.12313404e-07 -9.12313404e-07 1.20078319e-25] [ 2.79023257e-30 9.12313404e-07 9.12313404e-07] [ 5.58046511e-30 -9.12313404e-07 9.12313404e-07] [ 9.76581397e-30 9.12313404e-07 -9.12313404e-07] [-4.18534885e-30 -9.12313404e-07 -9.12313404e-07] [ 9.12313404e-07 -1.20079714e-25 9.12313404e-07] [ 9.12313404e-07 1.20057392e-25 -9.12313404e-07] [-9.12313404e-07 -1.20058787e-25 9.12313404e-07] [-9.12313404e-07 1.20069948e-25 -9.12313404e-07] [ 9.12313404e-07 9.12313404e-07 -1.20086690e-25] [-9.12313404e-07 9.12313404e-07 -1.20083899e-25] [ 9.12313404e-07 -9.12313404e-07 1.20087387e-25] [-9.12313404e-07 -9.12313404e-07 1.20074831e-25] [-1.07668369e-21 -1.79815634e-07 1.79815634e-07] [ 9.36246687e-23 1.79815634e-07 1.79815634e-07] [ 4.68123344e-22 -1.79815634e-07 -1.79815634e-07] [-5.14935678e-22 1.79815634e-07 -1.79815634e-07] [ 1.79815634e-07 -1.45115870e-21 -1.79815634e-07] [ 1.79815634e-07 -2.43426505e-21 1.79815634e-07] [-1.79815634e-07 -1.02984769e-21 -1.79815634e-07] [-1.79815634e-07 1.26390936e-21 1.79815634e-07] [-1.79815634e-07 1.79815634e-07 2.80850340e-22] [ 1.79815634e-07 1.79815634e-07 -3.74522341e-22] [-1.79815634e-07 -1.79815634e-07 1.91932937e-21] [ 1.79815634e-07 -1.79815634e-07 -3.23002740e-21] [-1.79815634e-07 2.43426505e-21 -1.79815634e-07] [ 1.79815634e-07 2.34085338e-22 -1.79815634e-07] [-1.79815634e-07 -9.83082688e-22 1.79815634e-07] [ 1.79815634e-07 -7.49021016e-22 1.79815634e-07] [-4.68123344e-23 1.79815634e-07 1.79815634e-07] [ 1.40437003e-22 1.79815634e-07 -1.79815634e-07] [-4.68123344e-23 -1.79815634e-07 1.79815634e-07] [ 7.95809684e-22 -1.79815634e-07 -1.79815634e-07] [ 1.79815634e-07 -1.79815634e-07 3.74522341e-22] [ 1.79815634e-07 1.79815634e-07 -2.76195139e-21] [-1.79815634e-07 -1.79815634e-07 -1.26390936e-21] [-1.79815634e-07 1.79815634e-07 1.59159570e-21] [ 9.36246687e-22 -1.60904533e-06 1.60904533e-06] [ 1.21712069e-21 1.60904533e-06 1.60904533e-06] [ 7.48997350e-22 -1.60904533e-06 -1.60904533e-06] [-4.68123344e-22 1.60904533e-06 -1.60904533e-06] [ 1.60904533e-06 -7.48785578e-22 -1.60904533e-06] [ 1.60904533e-06 1.31053359e-21 1.60904533e-06] [-1.60904533e-06 3.74710447e-22 -1.60904533e-06] [-1.60904533e-06 4.67911571e-22 1.60904533e-06] [-1.60904533e-06 1.60904533e-06 -4.68335116e-22] [ 1.60904533e-06 1.60904533e-06 -1.49820647e-21] [-1.60904533e-06 -1.60904533e-06 1.96632981e-21] [ 1.60904533e-06 -1.60904533e-06 -1.12328425e-21] [-1.60904533e-06 1.21733247e-21 -1.60904533e-06] [ 1.60904533e-06 -2.05953094e-21 -1.60904533e-06] [-1.60904533e-06 -1.87270515e-21 1.60904533e-06] [ 1.60904533e-06 1.87228160e-21 1.60904533e-06] [-9.36246687e-23 1.60904533e-06 1.60904533e-06] [ 7.48997350e-22 1.60904533e-06 -1.60904533e-06] [-5.61748012e-22 -1.60904533e-06 1.60904533e-06] [ 1.96611804e-21 -1.60904533e-06 -1.60904533e-06] [ 1.60904533e-06 -1.60904533e-06 4.30694653e-21] [ 1.60904533e-06 1.60904533e-06 -6.55584453e-22] [-1.60904533e-06 -1.60904533e-06 -3.74286903e-22] [-1.60904533e-06 1.60904533e-06 2.34040495e-21]] stress = [-7.17311299e-09 -7.17311299e-09 -7.17311299e-09 1.84228972e-28 -1.86181943e-57 -9.20712057e-57] energy per atom = -11.713836445532205 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0