element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_125_ijlm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3665', '0.35354385', '0.8757753', '0.93750359', '0.49806266', '0.40337147', '0.86804411', '0.64494387', '0.52187962', '0.26016419'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.6257753 0.6257753 0. ] [0.68750359 0.68750359 0.5 ] [0.24806266 0. 0.5 ] [0.65337147 0.15337147 0.86804411] [0.39494387 0.27187962 0.26016419]] spacegroup = 125 cell = [[12.3665, 0, 0], [0, 12.3665, 0], [0, 0, 4.3721]] ========================================= Step Time Energy fmax BFGS: 0 16:22:49 -633.411059 2.371208 BFGS: 1 16:22:49 -634.566685 1.554891 BFGS: 2 16:22:49 -635.123439 0.361996 BFGS: 3 16:22:50 -635.181052 0.307405 BFGS: 4 16:22:50 -635.202987 0.245491 BFGS: 5 16:22:50 -635.222287 0.151708 BFGS: 6 16:22:50 -635.235433 0.156473 BFGS: 7 16:22:50 -635.241163 0.135060 BFGS: 8 16:22:50 -635.244383 0.109416 BFGS: 9 16:22:50 -635.246467 0.098359 BFGS: 10 16:22:50 -635.248176 0.110988 BFGS: 11 16:22:50 -635.250119 0.117395 BFGS: 12 16:22:50 -635.252535 0.116751 BFGS: 13 16:22:50 -635.255620 0.108066 BFGS: 14 16:22:50 -635.259724 0.101073 BFGS: 15 16:22:50 -635.265361 0.128114 BFGS: 16 16:22:50 -635.271139 0.167349 BFGS: 17 16:22:50 -635.278960 0.184904 BFGS: 18 16:22:50 -635.286536 0.175665 BFGS: 19 16:22:51 -635.293418 0.141259 BFGS: 20 16:22:51 -635.298847 0.099285 BFGS: 21 16:22:51 -635.302480 0.102186 BFGS: 22 16:22:51 -635.305779 0.081725 BFGS: 23 16:22:51 -635.311257 0.078157 BFGS: 24 16:22:51 -635.313983 0.050110 BFGS: 25 16:22:51 -635.315228 0.037712 BFGS: 26 16:22:52 -635.315377 0.035865 BFGS: 27 16:22:52 -635.315408 0.034433 BFGS: 28 16:22:52 -635.315504 0.031911 BFGS: 29 16:22:52 -635.314290 0.027393 BFGS: 30 16:22:52 -635.314764 0.028055 BFGS: 31 16:22:52 -635.314513 0.034716 BFGS: 32 16:22:52 -635.313439 0.027205 BFGS: 33 16:22:52 -635.313829 0.010595 BFGS: 34 16:22:52 -635.313892 0.001374 BFGS: 35 16:22:52 -635.313867 0.000116 BFGS: 36 16:22:52 -635.313853 0.000014 BFGS: 37 16:22:52 -635.313859 0.000003 BFGS: 38 16:22:52 -635.313852 0.000001 BFGS: 39 16:22:52 -635.313857 0.000001 BFGS: 40 16:22:52 -635.313852 0.000000 BFGS: 41 16:22:52 -635.313853 0.000000 BFGS: 42 16:22:52 -635.313852 0.000000 BFGS: 43 16:22:53 -635.313854 0.000000 BFGS: 44 16:22:53 -635.313852 0.000000 BFGS: 45 16:22:53 -635.313852 0.000000 BFGS: 46 16:22:53 -635.313853 0.000000 BFGS: 47 16:22:53 -635.313852 0.000000 BFGS: 48 16:22:53 -635.313853 0.000000 BFGS: 49 16:22:53 -635.313853 0.000000 BFGS: 50 16:22:53 -635.313853 0.000000 BFGS: 51 16:22:53 -635.313852 0.000000 BFGS: 52 16:22:53 -635.313853 0.000000 BFGS: 53 16:22:54 -635.313852 0.000000 BFGS: 54 16:22:54 -635.313852 0.000000 BFGS: 55 16:22:54 -635.313854 0.000000 BFGS: 56 16:22:54 -635.313851 0.000000 BFGS: 57 16:22:54 -635.313854 0.000000 BFGS: 58 16:22:54 -635.313851 0.000000 BFGS: 59 16:22:54 -635.313853 0.000000 BFGS: 60 16:22:54 -635.313853 0.000000 BFGS: 61 16:22:54 -635.313852 0.000000 BFGS: 62 16:22:54 -635.313853 0.000000 BFGS: 63 16:22:54 -635.313852 0.000000 BFGS: 64 16:22:54 -635.313853 0.000000 BFGS: 65 16:22:54 -635.313852 0.000000 BFGS: 66 16:22:54 -635.313853 0.000000 BFGS: 67 16:22:54 -635.313852 0.000000 BFGS: 68 16:22:54 -635.313853 0.000000 BFGS: 69 16:22:54 -635.313852 0.000000 BFGS: 70 16:22:54 -635.313853 0.000000 BFGS: 71 16:22:54 -635.313852 0.000000 BFGS: 72 16:22:54 -635.313853 0.000000 BFGS: 73 16:22:54 -635.313852 0.000000 BFGS: 74 16:22:54 -635.313853 0.000000 BFGS: 75 16:22:54 -635.313852 0.000000 BFGS: 76 16:22:54 -635.313853 0.000000 BFGS: 77 16:22:54 -635.313852 0.000000 BFGS: 78 16:22:54 -635.313853 0.000000 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-635.313852 0.000000 BFGS: 130 16:22:59 -635.313853 0.000000 BFGS: 131 16:22:59 -635.313852 0.000000 BFGS: 132 16:23:00 -635.313853 0.000000 BFGS: 133 16:23:00 -635.313852 0.000000 BFGS: 134 16:23:00 -635.313853 0.000000 BFGS: 135 16:23:00 -635.313852 0.000000 BFGS: 136 16:23:00 -635.313853 0.000000 BFGS: 137 16:23:00 -635.313852 0.000000 BFGS: 138 16:23:00 -635.313853 0.000000 BFGS: 139 16:23:01 -635.313852 0.000000 BFGS: 140 16:23:01 -635.313853 0.000000 BFGS: 141 16:23:01 -635.313852 0.000000 BFGS: 142 16:23:01 -635.313853 0.000000 BFGS: 143 16:23:01 -635.313852 0.000000 BFGS: 144 16:23:01 -635.313853 0.000000 BFGS: 145 16:23:01 -635.313852 0.000000 BFGS: 146 16:23:02 -635.313853 0.000000 BFGS: 147 16:23:02 -635.313852 0.000000 BFGS: 148 16:23:02 -635.313853 0.000000 BFGS: 149 16:23:02 -635.313852 0.000000 BFGS: 150 16:23:02 -635.313853 0.000000 BFGS: 151 16:23:02 -635.313852 0.000000 BFGS: 152 16:23:02 -635.313853 0.000000 BFGS: 153 16:23:02 -635.313852 0.000000 BFGS: 154 16:23:02 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-635.313853 0.000000 BFGS: 205 16:23:05 -635.313852 0.000000 BFGS: 206 16:23:06 -635.313853 0.000000 BFGS: 207 16:23:06 -635.313852 0.000000 BFGS: 208 16:23:06 -635.313853 0.000000 BFGS: 209 16:23:06 -635.313852 0.000000 BFGS: 210 16:23:06 -635.313853 0.000000 BFGS: 211 16:23:06 -635.313852 0.000000 BFGS: 212 16:23:06 -635.313853 0.000000 BFGS: 213 16:23:06 -635.313852 0.000000 BFGS: 214 16:23:06 -635.313853 0.000000 BFGS: 215 16:23:06 -635.313852 0.000000 BFGS: 216 16:23:06 -635.313853 0.000000 BFGS: 217 16:23:06 -635.313852 0.000000 BFGS: 218 16:23:07 -635.313853 0.000000 BFGS: 219 16:23:07 -635.313852 0.000000 BFGS: 220 16:23:07 -635.313853 0.000000 BFGS: 221 16:23:07 -635.313852 0.000000 BFGS: 222 16:23:07 -635.313853 0.000000 BFGS: 223 16:23:07 -635.313852 0.000000 BFGS: 224 16:23:07 -635.313853 0.000000 BFGS: 225 16:23:07 -635.313852 0.000000 BFGS: 226 16:23:07 -635.313853 0.000000 BFGS: 227 16:23:07 -635.313852 0.000000 BFGS: 228 16:23:07 -635.313853 0.000000 BFGS: 229 16:23:07 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-635.313853 0.000000 BFGS: 9789 16:28:31 -635.313852 0.000000 BFGS: 9790 16:28:31 -635.313853 0.000000 BFGS: 9791 16:28:31 -635.313852 0.000000 BFGS: 9792 16:28:31 -635.313853 0.000000 BFGS: 9793 16:28:31 -635.313852 0.000000 BFGS: 9794 16:28:31 -635.313853 0.000000 BFGS: 9795 16:28:31 -635.313852 0.000000 BFGS: 9796 16:28:31 -635.313853 0.000000 BFGS: 9797 16:28:31 -635.313852 0.000000 BFGS: 9798 16:28:32 -635.313853 0.000000 BFGS: 9799 16:28:32 -635.313852 0.000000 BFGS: 9800 16:28:32 -635.313853 0.000000 BFGS: 9801 16:28:32 -635.313852 0.000000 BFGS: 9802 16:28:32 -635.313853 0.000000 BFGS: 9803 16:28:32 -635.313852 0.000000 BFGS: 9804 16:28:32 -635.313853 0.000000 BFGS: 9805 16:28:32 -635.313852 0.000000 BFGS: 9806 16:28:32 -635.313853 0.000000 BFGS: 9807 16:28:32 -635.313852 0.000000 BFGS: 9808 16:28:32 -635.313853 0.000000 BFGS: 9809 16:28:32 -635.313852 0.000000 BFGS: 9810 16:28:32 -635.313853 0.000000 BFGS: 9811 16:28:32 -635.313852 0.000000 BFGS: 9812 16:28:32 -635.313853 0.000000 BFGS: 9813 16:28:32 -635.313852 0.000000 BFGS: 9814 16:28:32 -635.313853 0.000000 BFGS: 9815 16:28:32 -635.313852 0.000000 BFGS: 9816 16:28:32 -635.313853 0.000000 BFGS: 9817 16:28:32 -635.313852 0.000000 BFGS: 9818 16:28:32 -635.313853 0.000000 BFGS: 9819 16:28:32 -635.313852 0.000000 BFGS: 9820 16:28:32 -635.313853 0.000000 BFGS: 9821 16:28:32 -635.313852 0.000000 BFGS: 9822 16:28:32 -635.313853 0.000000 BFGS: 9823 16:28:32 -635.313852 0.000000 BFGS: 9824 16:28:32 -635.313853 0.000000 BFGS: 9825 16:28:32 -635.313852 0.000000 BFGS: 9826 16:28:32 -635.313853 0.000000 BFGS: 9827 16:28:32 -635.313852 0.000000 BFGS: 9828 16:28:32 -635.313853 0.000000 BFGS: 9829 16:28:32 -635.313852 0.000000 BFGS: 9830 16:28:32 -635.313853 0.000000 BFGS: 9831 16:28:32 -635.313852 0.000000 BFGS: 9832 16:28:32 -635.313853 0.000000 BFGS: 9833 16:28:32 -635.313852 0.000000 BFGS: 9834 16:28:32 -635.313853 0.000000 BFGS: 9835 16:28:32 -635.313852 0.000000 BFGS: 9836 16:28:32 -635.313853 0.000000 BFGS: 9837 16:28:32 -635.313852 0.000000 BFGS: 9838 16:28:32 -635.313853 0.000000 BFGS: 9839 16:28:32 -635.313852 0.000000 BFGS: 9840 16:28:32 -635.313853 0.000000 BFGS: 9841 16:28:32 -635.313852 0.000000 BFGS: 9842 16:28:32 -635.313853 0.000000 BFGS: 9843 16:28:32 -635.313852 0.000000 BFGS: 9844 16:28:32 -635.313853 0.000000 BFGS: 9845 16:28:32 -635.313852 0.000000 BFGS: 9846 16:28:32 -635.313853 0.000000 BFGS: 9847 16:28:32 -635.313852 0.000000 BFGS: 9848 16:28:32 -635.313853 0.000000 BFGS: 9849 16:28:33 -635.313852 0.000000 BFGS: 9850 16:28:33 -635.313853 0.000000 BFGS: 9851 16:28:33 -635.313852 0.000000 BFGS: 9852 16:28:33 -635.313853 0.000000 BFGS: 9853 16:28:33 -635.313852 0.000000 BFGS: 9854 16:28:33 -635.313853 0.000000 BFGS: 9855 16:28:33 -635.313852 0.000000 BFGS: 9856 16:28:33 -635.313853 0.000000 BFGS: 9857 16:28:33 -635.313852 0.000000 BFGS: 9858 16:28:33 -635.313853 0.000000 BFGS: 9859 16:28:33 -635.313852 0.000000 BFGS: 9860 16:28:33 -635.313853 0.000000 BFGS: 9861 16:28:33 -635.313852 0.000000 BFGS: 9862 16:28:33 -635.313853 0.000000 BFGS: 9863 16:28:33 -635.313852 0.000000 BFGS: 9864 16:28:33 -635.313853 0.000000 BFGS: 9865 16:28:33 -635.313852 0.000000 BFGS: 9866 16:28:33 -635.313853 0.000000 BFGS: 9867 16:28:33 -635.313852 0.000000 BFGS: 9868 16:28:33 -635.313853 0.000000 BFGS: 9869 16:28:33 -635.313852 0.000000 BFGS: 9870 16:28:33 -635.313853 0.000000 BFGS: 9871 16:28:33 -635.313852 0.000000 BFGS: 9872 16:28:33 -635.313853 0.000000 BFGS: 9873 16:28:33 -635.313852 0.000000 BFGS: 9874 16:28:33 -635.313853 0.000000 BFGS: 9875 16:28:33 -635.313852 0.000000 BFGS: 9876 16:28:33 -635.313853 0.000000 BFGS: 9877 16:28:33 -635.313852 0.000000 BFGS: 9878 16:28:33 -635.313853 0.000000 BFGS: 9879 16:28:33 -635.313852 0.000000 BFGS: 9880 16:28:33 -635.313853 0.000000 BFGS: 9881 16:28:33 -635.313852 0.000000 BFGS: 9882 16:28:33 -635.313853 0.000000 BFGS: 9883 16:28:33 -635.313852 0.000000 BFGS: 9884 16:28:33 -635.313853 0.000000 BFGS: 9885 16:28:33 -635.313852 0.000000 BFGS: 9886 16:28:33 -635.313853 0.000000 BFGS: 9887 16:28:33 -635.313852 0.000000 BFGS: 9888 16:28:33 -635.313853 0.000000 BFGS: 9889 16:28:33 -635.313852 0.000000 BFGS: 9890 16:28:33 -635.313853 0.000000 BFGS: 9891 16:28:33 -635.313852 0.000000 BFGS: 9892 16:28:33 -635.313853 0.000000 BFGS: 9893 16:28:33 -635.313852 0.000000 BFGS: 9894 16:28:33 -635.313853 0.000000 BFGS: 9895 16:28:33 -635.313852 0.000000 BFGS: 9896 16:28:33 -635.313853 0.000000 BFGS: 9897 16:28:33 -635.313852 0.000000 BFGS: 9898 16:28:33 -635.313853 0.000000 BFGS: 9899 16:28:33 -635.313852 0.000000 BFGS: 9900 16:28:33 -635.313853 0.000000 BFGS: 9901 16:28:33 -635.313852 0.000000 BFGS: 9902 16:28:33 -635.313853 0.000000 BFGS: 9903 16:28:33 -635.313852 0.000000 BFGS: 9904 16:28:33 -635.313853 0.000000 BFGS: 9905 16:28:33 -635.313852 0.000000 BFGS: 9906 16:28:33 -635.313853 0.000000 BFGS: 9907 16:28:33 -635.313852 0.000000 BFGS: 9908 16:28:33 -635.313853 0.000000 BFGS: 9909 16:28:34 -635.313852 0.000000 BFGS: 9910 16:28:34 -635.313853 0.000000 BFGS: 9911 16:28:34 -635.313852 0.000000 BFGS: 9912 16:28:34 -635.313853 0.000000 BFGS: 9913 16:28:34 -635.313852 0.000000 BFGS: 9914 16:28:34 -635.313853 0.000000 BFGS: 9915 16:28:34 -635.313852 0.000000 BFGS: 9916 16:28:34 -635.313853 0.000000 BFGS: 9917 16:28:34 -635.313852 0.000000 BFGS: 9918 16:28:34 -635.313853 0.000000 BFGS: 9919 16:28:34 -635.313852 0.000000 BFGS: 9920 16:28:34 -635.313853 0.000000 BFGS: 9921 16:28:34 -635.313852 0.000000 BFGS: 9922 16:28:34 -635.313853 0.000000 BFGS: 9923 16:28:34 -635.313852 0.000000 BFGS: 9924 16:28:34 -635.313853 0.000000 BFGS: 9925 16:28:34 -635.313852 0.000000 BFGS: 9926 16:28:34 -635.313853 0.000000 BFGS: 9927 16:28:34 -635.313852 0.000000 BFGS: 9928 16:28:34 -635.313853 0.000000 BFGS: 9929 16:28:34 -635.313852 0.000000 BFGS: 9930 16:28:34 -635.313853 0.000000 BFGS: 9931 16:28:34 -635.313852 0.000000 BFGS: 9932 16:28:34 -635.313853 0.000000 BFGS: 9933 16:28:34 -635.313852 0.000000 BFGS: 9934 16:28:34 -635.313853 0.000000 BFGS: 9935 16:28:34 -635.313852 0.000000 BFGS: 9936 16:28:34 -635.313853 0.000000 BFGS: 9937 16:28:34 -635.313852 0.000000 BFGS: 9938 16:28:34 -635.313853 0.000000 BFGS: 9939 16:28:34 -635.313852 0.000000 BFGS: 9940 16:28:34 -635.313853 0.000000 BFGS: 9941 16:28:34 -635.313852 0.000000 BFGS: 9942 16:28:34 -635.313853 0.000000 BFGS: 9943 16:28:34 -635.313852 0.000000 BFGS: 9944 16:28:34 -635.313853 0.000000 BFGS: 9945 16:28:34 -635.313852 0.000000 BFGS: 9946 16:28:34 -635.313853 0.000000 BFGS: 9947 16:28:34 -635.313852 0.000000 BFGS: 9948 16:28:34 -635.313853 0.000000 BFGS: 9949 16:28:34 -635.313852 0.000000 BFGS: 9950 16:28:34 -635.313853 0.000000 BFGS: 9951 16:28:34 -635.313852 0.000000 BFGS: 9952 16:28:34 -635.313853 0.000000 BFGS: 9953 16:28:34 -635.313852 0.000000 BFGS: 9954 16:28:34 -635.313853 0.000000 BFGS: 9955 16:28:35 -635.313852 0.000000 BFGS: 9956 16:28:35 -635.313853 0.000000 BFGS: 9957 16:28:35 -635.313852 0.000000 BFGS: 9958 16:28:35 -635.313853 0.000000 BFGS: 9959 16:28:35 -635.313852 0.000000 BFGS: 9960 16:28:35 -635.313853 0.000000 BFGS: 9961 16:28:35 -635.313852 0.000000 BFGS: 9962 16:28:35 -635.313853 0.000000 BFGS: 9963 16:28:35 -635.313852 0.000000 BFGS: 9964 16:28:35 -635.313853 0.000000 BFGS: 9965 16:28:35 -635.313852 0.000000 BFGS: 9966 16:28:35 -635.313853 0.000000 BFGS: 9967 16:28:35 -635.313852 0.000000 BFGS: 9968 16:28:35 -635.313853 0.000000 BFGS: 9969 16:28:35 -635.313852 0.000000 BFGS: 9970 16:28:35 -635.313853 0.000000 BFGS: 9971 16:28:35 -635.313852 0.000000 BFGS: 9972 16:28:35 -635.313853 0.000000 BFGS: 9973 16:28:35 -635.313852 0.000000 BFGS: 9974 16:28:35 -635.313853 0.000000 BFGS: 9975 16:28:35 -635.313852 0.000000 BFGS: 9976 16:28:35 -635.313853 0.000000 BFGS: 9977 16:28:35 -635.313852 0.000000 BFGS: 9978 16:28:35 -635.313853 0.000000 BFGS: 9979 16:28:35 -635.313852 0.000000 BFGS: 9980 16:28:35 -635.313853 0.000000 BFGS: 9981 16:28:35 -635.313852 0.000000 BFGS: 9982 16:28:35 -635.313853 0.000000 BFGS: 9983 16:28:35 -635.313852 0.000000 BFGS: 9984 16:28:35 -635.313853 0.000000 BFGS: 9985 16:28:35 -635.313852 0.000000 BFGS: 9986 16:28:35 -635.313853 0.000000 BFGS: 9987 16:28:35 -635.313852 0.000000 BFGS: 9988 16:28:35 -635.313853 0.000000 BFGS: 9989 16:28:35 -635.313852 0.000000 BFGS: 9990 16:28:35 -635.313853 0.000000 BFGS: 9991 16:28:35 -635.313852 0.000000 BFGS: 9992 16:28:35 -635.313853 0.000000 BFGS: 9993 16:28:35 -635.313852 0.000000 BFGS: 9994 16:28:35 -635.313853 0.000000 BFGS: 9995 16:28:35 -635.313852 0.000000 BFGS: 9996 16:28:35 -635.313853 0.000000 BFGS: 9997 16:28:35 -635.313852 0.000000 BFGS: 9998 16:28:35 -635.313853 0.000000 BFGS: 9999 16:28:36 -635.313852 0.000000 BFGS: 10000 16:28:36 -635.313853 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.2536559209653e-08 eV/Angstrom Maximum stress component: 2.003325302468279e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.29205129e-01 6.29205129e-01 0.00000000e+00] [3.70794871e-01 3.70794871e-01 0.00000000e+00] [3.70794871e-01 6.29205129e-01 0.00000000e+00] [6.29205129e-01 3.70794871e-01 0.00000000e+00] [8.70794871e-01 8.70794871e-01 0.00000000e+00] [1.29205129e-01 1.29205129e-01 1.29466407e-33] [1.29205129e-01 8.70794871e-01 0.00000000e+00] [8.70794871e-01 1.29205129e-01 1.30010383e-33] [6.80202345e-01 6.80202345e-01 5.00000000e-01] [3.19797655e-01 3.19797655e-01 5.00000000e-01] [3.19797655e-01 6.80202345e-01 5.00000000e-01] [6.80202345e-01 3.19797655e-01 5.00000000e-01] [8.19797655e-01 8.19797655e-01 5.00000000e-01] [1.80202345e-01 1.80202345e-01 5.00000000e-01] [1.80202345e-01 8.19797655e-01 5.00000000e-01] [8.19797655e-01 1.80202345e-01 5.00000000e-01] [2.52598880e-01 3.49471338e-33 5.00000000e-01] [7.47401120e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 2.52598880e-01 5.00000000e-01] [8.33520359e-33 7.47401120e-01 5.00000000e-01] [2.47401120e-01 5.00000000e-01 5.00000000e-01] [7.52598880e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.47401120e-01 5.00000000e-01] [5.00000000e-01 7.52598880e-01 5.00000000e-01] [6.54667555e-01 1.54667555e-01 8.65568364e-01] [3.45332445e-01 8.45332445e-01 8.65568364e-01] [8.45332445e-01 6.54667555e-01 8.65568364e-01] [1.54667555e-01 3.45332445e-01 8.65568364e-01] [3.45332445e-01 1.54667555e-01 1.34431636e-01] [6.54667555e-01 8.45332445e-01 1.34431636e-01] [1.54667555e-01 6.54667555e-01 1.34431636e-01] [8.45332445e-01 3.45332445e-01 1.34431636e-01] [3.97994655e-01 2.70662582e-01 2.55813493e-01] [6.02005345e-01 7.29337418e-01 2.55813493e-01] [7.29337418e-01 3.97994655e-01 2.55813493e-01] [2.70662582e-01 6.02005345e-01 2.55813493e-01] [6.02005345e-01 2.70662582e-01 7.44186507e-01] [3.97994655e-01 7.29337418e-01 7.44186507e-01] [2.70662582e-01 3.97994655e-01 7.44186507e-01] [7.29337418e-01 6.02005345e-01 7.44186507e-01] [1.02005345e-01 2.29337418e-01 7.44186507e-01] [8.97994655e-01 7.70662582e-01 7.44186507e-01] [7.70662582e-01 1.02005345e-01 7.44186507e-01] [2.29337418e-01 8.97994655e-01 7.44186507e-01] [8.97994655e-01 2.29337418e-01 2.55813493e-01] [1.02005345e-01 7.70662582e-01 2.55813493e-01] [2.29337418e-01 1.02005345e-01 2.55813493e-01] [7.70662582e-01 8.97994655e-01 2.55813493e-01]] cellpar = Cell([[12.248155546071194, -5.116975758408139e-38, 6.697691169420737e-39], [1.9496130543906024e-37, 12.248155546071155, 1.6340502840154968e-18], [2.156240444647101e-37, 5.926696692351314e-19, 4.4255816908900165]]) forces = [[ 2.36670320e-09 2.36670320e-09 3.15746483e-28] [-2.36670320e-09 -2.36670320e-09 -3.29711157e-28] [-2.36670320e-09 2.36670320e-09 2.73852463e-28] [ 2.36670320e-09 -2.36670320e-09 -2.87817136e-28] [-2.36670320e-09 -2.36670320e-09 -3.15746483e-28] [ 2.36670320e-09 2.36670320e-09 3.71605177e-28] [ 2.36670320e-09 -2.36670320e-09 -3.08764146e-28] [-2.36670320e-09 2.36670320e-09 3.99534524e-28] [ 6.25365592e-08 6.25365592e-08 8.56655893e-27] [-6.25365592e-08 -6.25365592e-08 -7.72867852e-27] [-6.25365592e-08 6.25365592e-08 8.23140676e-27] [ 6.25365592e-08 -6.25365592e-08 -8.11968937e-27] [-6.25365592e-08 -6.25365592e-08 -8.52466491e-27] [ 6.25365592e-08 6.25365592e-08 8.06383068e-27] [ 6.25365592e-08 -6.25365592e-08 -8.23140676e-27] [-6.25365592e-08 6.25365592e-08 8.28726546e-27] [-1.32459695e-09 5.53383769e-48 -7.24332840e-49] [ 1.32459695e-09 7.72967286e-29 4.53851889e-29] [-1.54593457e-28 -1.32459695e-09 -1.48787712e-28] [ 1.54593457e-28 1.32459695e-09 2.32575753e-28] [ 1.32459695e-09 5.67647850e-29 4.18940205e-29] [-1.32459695e-09 -1.54593457e-28 -1.67576082e-28] [ 7.72967286e-29 1.32459695e-09 2.32575753e-28] [-1.93241821e-28 -1.32459695e-09 -2.93671199e-28] [ 1.57320639e-09 1.57320639e-09 -2.01094005e-09] [-1.57320639e-09 -1.57320639e-09 -2.01094005e-09] [-1.57320639e-09 1.57320639e-09 -2.01094005e-09] [ 1.57320639e-09 -1.57320639e-09 -2.01094005e-09] [-1.57320639e-09 1.57320639e-09 2.01094005e-09] [ 1.57320639e-09 -1.57320639e-09 2.01094005e-09] [ 1.57320639e-09 1.57320639e-09 2.01094005e-09] [-1.57320639e-09 -1.57320639e-09 2.01094005e-09] [-2.37392758e-08 -2.83950638e-08 -2.78503507e-09] [ 2.37392758e-08 2.83950638e-08 -2.78503507e-09] [ 2.83950638e-08 -2.37392758e-08 -2.78503507e-09] [-2.83950638e-08 2.37392758e-08 -2.78503507e-09] [ 2.37392758e-08 -2.83950638e-08 2.78503507e-09] [-2.37392758e-08 2.83950638e-08 2.78503507e-09] [-2.83950638e-08 -2.37392758e-08 2.78503507e-09] [ 2.83950638e-08 2.37392758e-08 2.78503507e-09] [ 2.37392758e-08 2.83950638e-08 2.78503507e-09] [-2.37392758e-08 -2.83950638e-08 2.78503507e-09] [-2.83950638e-08 2.37392758e-08 2.78503507e-09] [ 2.83950638e-08 -2.37392758e-08 2.78503507e-09] [-2.37392758e-08 2.83950638e-08 -2.78503507e-09] [ 2.37392758e-08 -2.83950638e-08 -2.78503507e-09] [ 2.83950638e-08 2.37392758e-08 -2.78503507e-09] [-2.83950638e-08 -2.37392758e-08 -2.78503507e-09]] stress = [ 2.73919004e-10 2.73919004e-10 2.00332530e-09 2.14944492e-25 -2.91064590e-32 -2.64765913e-48] energy per atom = -13.235705269164656 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0