element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR9_155_de_e Parameter names: ['a', 'c/a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0156894', '0.98872953', '0.3332793', '0.30867458', '0.71546358'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.3332793 0. 0.5 ] [0.80867458 0. 0. ] [0.21546358 0. 0. ]] spacegroup = 155 cell = [[8.0157, 0, 0], [-4.00785, 6.9417998291149, 0], [0, 0, 7.9253]] ========================================= Step Time Energy fmax BFGS: 0 11:36:07 -517.463674 3.2100 BFGS: 1 11:36:07 -519.137181 1.6563 BFGS: 2 11:36:07 -519.559260 0.5530 BFGS: 3 11:36:07 -519.604175 0.2246 BFGS: 4 11:36:07 -519.621904 0.1919 BFGS: 5 11:36:07 -519.636488 0.1794 BFGS: 6 11:36:07 -519.645353 0.2130 BFGS: 7 11:36:07 -519.647718 0.2327 BFGS: 8 11:36:07 -519.649524 0.2405 BFGS: 9 11:36:07 -519.653210 0.2386 BFGS: 10 11:36:07 -519.660038 0.2104 BFGS: 11 11:36:07 -519.666731 0.2346 BFGS: 12 11:36:07 -519.673254 0.2160 BFGS: 13 11:36:07 -519.679348 0.1612 BFGS: 14 11:36:07 -519.683159 0.1121 BFGS: 15 11:36:07 -519.684452 0.1044 BFGS: 16 11:36:07 -519.684945 0.0989 BFGS: 17 11:36:07 -519.686939 0.1091 BFGS: 18 11:36:07 -519.690179 0.1840 BFGS: 19 11:36:07 -519.695921 0.2451 BFGS: 20 11:36:07 -519.704729 0.2611 BFGS: 21 11:36:07 -519.713576 0.2477 BFGS: 22 11:36:07 -519.721450 0.2119 BFGS: 23 11:36:07 -519.726098 0.1575 BFGS: 24 11:36:07 -519.728999 0.0846 BFGS: 25 11:36:07 -519.738102 0.0122 BFGS: 26 11:36:07 -519.738124 0.0028 BFGS: 27 11:36:07 -519.738087 0.0003 BFGS: 28 11:36:07 -519.738083 0.0001 BFGS: 29 11:36:07 -519.738077 0.0000 BFGS: 30 11:36:07 -519.738084 0.0000 BFGS: 31 11:36:07 -519.738077 0.0000 BFGS: 32 11:36:07 -519.738077 0.0000 BFGS: 33 11:36:07 -519.738073 0.0000 BFGS: 34 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0.0000 BFGS: 115 11:36:09 -519.738076 0.0000 BFGS: 116 11:36:09 -519.738077 0.0000 BFGS: 117 11:36:09 -519.738073 0.0000 BFGS: 118 11:36:09 -519.738078 0.0000 BFGS: 119 11:36:09 -519.738076 0.0000 BFGS: 120 11:36:09 -519.738077 0.0000 BFGS: 121 11:36:09 -519.738073 0.0000 BFGS: 122 11:36:09 -519.738078 0.0000 BFGS: 123 11:36:09 -519.738076 0.0000 BFGS: 124 11:36:09 -519.738077 0.0000 BFGS: 125 11:36:09 -519.738073 0.0000 BFGS: 126 11:36:09 -519.738078 0.0000 BFGS: 127 11:36:09 -519.738076 0.0000 BFGS: 128 11:36:09 -519.738077 0.0000 BFGS: 129 11:36:09 -519.738073 0.0000 BFGS: 130 11:36:09 -519.738078 0.0000 BFGS: 131 11:36:09 -519.738076 0.0000 BFGS: 132 11:36:09 -519.738077 0.0000 BFGS: 133 11:36:09 -519.738073 0.0000 BFGS: 134 11:36:09 -519.738078 0.0000 BFGS: 135 11:36:09 -519.738076 0.0000 BFGS: 136 11:36:09 -519.738077 0.0000 BFGS: 137 11:36:09 -519.738073 0.0000 BFGS: 138 11:36:09 -519.738078 0.0000 BFGS: 139 11:36:09 -519.738076 0.0000 BFGS: 140 11:36:09 -519.738077 0.0000 BFGS: 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11:39:47 -519.738077 0.0000 BFGS: 9757 11:39:47 -519.738073 0.0000 BFGS: 9758 11:39:47 -519.738078 0.0000 BFGS: 9759 11:39:47 -519.738076 0.0000 BFGS: 9760 11:39:47 -519.738077 0.0000 BFGS: 9761 11:39:47 -519.738073 0.0000 BFGS: 9762 11:39:47 -519.738078 0.0000 BFGS: 9763 11:39:47 -519.738076 0.0000 BFGS: 9764 11:39:47 -519.738077 0.0000 BFGS: 9765 11:39:47 -519.738073 0.0000 BFGS: 9766 11:39:47 -519.738078 0.0000 BFGS: 9767 11:39:47 -519.738076 0.0000 BFGS: 9768 11:39:47 -519.738077 0.0000 BFGS: 9769 11:39:47 -519.738073 0.0000 BFGS: 9770 11:39:47 -519.738078 0.0000 BFGS: 9771 11:39:47 -519.738076 0.0000 BFGS: 9772 11:39:47 -519.738077 0.0000 BFGS: 9773 11:39:47 -519.738073 0.0000 BFGS: 9774 11:39:47 -519.738078 0.0000 BFGS: 9775 11:39:47 -519.738076 0.0000 BFGS: 9776 11:39:47 -519.738077 0.0000 BFGS: 9777 11:39:47 -519.738073 0.0000 BFGS: 9778 11:39:47 -519.738078 0.0000 BFGS: 9779 11:39:47 -519.738076 0.0000 BFGS: 9780 11:39:47 -519.738077 0.0000 BFGS: 9781 11:39:47 -519.738073 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11:39:47 -519.738076 0.0000 BFGS: 9808 11:39:47 -519.738077 0.0000 BFGS: 9809 11:39:47 -519.738073 0.0000 BFGS: 9810 11:39:47 -519.738078 0.0000 BFGS: 9811 11:39:47 -519.738076 0.0000 BFGS: 9812 11:39:47 -519.738077 0.0000 BFGS: 9813 11:39:47 -519.738073 0.0000 BFGS: 9814 11:39:47 -519.738078 0.0000 BFGS: 9815 11:39:47 -519.738076 0.0000 BFGS: 9816 11:39:47 -519.738077 0.0000 BFGS: 9817 11:39:48 -519.738073 0.0000 BFGS: 9818 11:39:48 -519.738078 0.0000 BFGS: 9819 11:39:48 -519.738076 0.0000 BFGS: 9820 11:39:48 -519.738077 0.0000 BFGS: 9821 11:39:48 -519.738073 0.0000 BFGS: 9822 11:39:48 -519.738078 0.0000 BFGS: 9823 11:39:48 -519.738076 0.0000 BFGS: 9824 11:39:48 -519.738077 0.0000 BFGS: 9825 11:39:48 -519.738073 0.0000 BFGS: 9826 11:39:48 -519.738078 0.0000 BFGS: 9827 11:39:48 -519.738076 0.0000 BFGS: 9828 11:39:48 -519.738077 0.0000 BFGS: 9829 11:39:48 -519.738073 0.0000 BFGS: 9830 11:39:48 -519.738078 0.0000 BFGS: 9831 11:39:48 -519.738076 0.0000 BFGS: 9832 11:39:48 -519.738077 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11:39:48 -519.738078 0.0000 BFGS: 9859 11:39:48 -519.738076 0.0000 BFGS: 9860 11:39:48 -519.738077 0.0000 BFGS: 9861 11:39:48 -519.738073 0.0000 BFGS: 9862 11:39:48 -519.738078 0.0000 BFGS: 9863 11:39:48 -519.738076 0.0000 BFGS: 9864 11:39:48 -519.738077 0.0000 BFGS: 9865 11:39:48 -519.738073 0.0000 BFGS: 9866 11:39:48 -519.738078 0.0000 BFGS: 9867 11:39:48 -519.738076 0.0000 BFGS: 9868 11:39:48 -519.738077 0.0000 BFGS: 9869 11:39:48 -519.738073 0.0000 BFGS: 9870 11:39:48 -519.738078 0.0000 BFGS: 9871 11:39:48 -519.738076 0.0000 BFGS: 9872 11:39:48 -519.738077 0.0000 BFGS: 9873 11:39:48 -519.738073 0.0000 BFGS: 9874 11:39:48 -519.738078 0.0000 BFGS: 9875 11:39:48 -519.738076 0.0000 BFGS: 9876 11:39:48 -519.738077 0.0000 BFGS: 9877 11:39:48 -519.738073 0.0000 BFGS: 9878 11:39:48 -519.738078 0.0000 BFGS: 9879 11:39:48 -519.738076 0.0000 BFGS: 9880 11:39:48 -519.738077 0.0000 BFGS: 9881 11:39:48 -519.738073 0.0000 BFGS: 9882 11:39:48 -519.738078 0.0000 BFGS: 9883 11:39:48 -519.738076 0.0000 BFGS: 9884 11:39:48 -519.738077 0.0000 BFGS: 9885 11:39:48 -519.738073 0.0000 BFGS: 9886 11:39:48 -519.738078 0.0000 BFGS: 9887 11:39:48 -519.738076 0.0000 BFGS: 9888 11:39:48 -519.738077 0.0000 BFGS: 9889 11:39:48 -519.738073 0.0000 BFGS: 9890 11:39:48 -519.738078 0.0000 BFGS: 9891 11:39:48 -519.738076 0.0000 BFGS: 9892 11:39:48 -519.738077 0.0000 BFGS: 9893 11:39:48 -519.738073 0.0000 BFGS: 9894 11:39:48 -519.738078 0.0000 BFGS: 9895 11:39:49 -519.738076 0.0000 BFGS: 9896 11:39:49 -519.738077 0.0000 BFGS: 9897 11:39:49 -519.738073 0.0000 BFGS: 9898 11:39:49 -519.738078 0.0000 BFGS: 9899 11:39:49 -519.738076 0.0000 BFGS: 9900 11:39:49 -519.738077 0.0000 BFGS: 9901 11:39:49 -519.738073 0.0000 BFGS: 9902 11:39:49 -519.738078 0.0000 BFGS: 9903 11:39:49 -519.738076 0.0000 BFGS: 9904 11:39:49 -519.738077 0.0000 BFGS: 9905 11:39:49 -519.738073 0.0000 BFGS: 9906 11:39:49 -519.738078 0.0000 BFGS: 9907 11:39:49 -519.738076 0.0000 BFGS: 9908 11:39:49 -519.738077 0.0000 BFGS: 9909 11:39:49 -519.738073 0.0000 BFGS: 9910 11:39:49 -519.738078 0.0000 BFGS: 9911 11:39:49 -519.738076 0.0000 BFGS: 9912 11:39:49 -519.738077 0.0000 BFGS: 9913 11:39:49 -519.738073 0.0000 BFGS: 9914 11:39:49 -519.738078 0.0000 BFGS: 9915 11:39:49 -519.738076 0.0000 BFGS: 9916 11:39:49 -519.738077 0.0000 BFGS: 9917 11:39:49 -519.738073 0.0000 BFGS: 9918 11:39:49 -519.738078 0.0000 BFGS: 9919 11:39:49 -519.738076 0.0000 BFGS: 9920 11:39:49 -519.738077 0.0000 BFGS: 9921 11:39:49 -519.738073 0.0000 BFGS: 9922 11:39:49 -519.738078 0.0000 BFGS: 9923 11:39:49 -519.738076 0.0000 BFGS: 9924 11:39:49 -519.738077 0.0000 BFGS: 9925 11:39:49 -519.738073 0.0000 BFGS: 9926 11:39:49 -519.738078 0.0000 BFGS: 9927 11:39:49 -519.738076 0.0000 BFGS: 9928 11:39:49 -519.738077 0.0000 BFGS: 9929 11:39:49 -519.738073 0.0000 BFGS: 9930 11:39:49 -519.738078 0.0000 BFGS: 9931 11:39:49 -519.738076 0.0000 BFGS: 9932 11:39:49 -519.738077 0.0000 BFGS: 9933 11:39:49 -519.738073 0.0000 BFGS: 9934 11:39:49 -519.738078 0.0000 BFGS: 9935 11:39:49 -519.738076 0.0000 BFGS: 9936 11:39:49 -519.738077 0.0000 BFGS: 9937 11:39:49 -519.738073 0.0000 BFGS: 9938 11:39:49 -519.738078 0.0000 BFGS: 9939 11:39:49 -519.738076 0.0000 BFGS: 9940 11:39:49 -519.738077 0.0000 BFGS: 9941 11:39:49 -519.738073 0.0000 BFGS: 9942 11:39:49 -519.738078 0.0000 BFGS: 9943 11:39:49 -519.738076 0.0000 BFGS: 9944 11:39:49 -519.738077 0.0000 BFGS: 9945 11:39:49 -519.738073 0.0000 BFGS: 9946 11:39:49 -519.738078 0.0000 BFGS: 9947 11:39:49 -519.738076 0.0000 BFGS: 9948 11:39:49 -519.738077 0.0000 BFGS: 9949 11:39:49 -519.738073 0.0000 BFGS: 9950 11:39:49 -519.738078 0.0000 BFGS: 9951 11:39:50 -519.738076 0.0000 BFGS: 9952 11:39:50 -519.738077 0.0000 BFGS: 9953 11:39:50 -519.738073 0.0000 BFGS: 9954 11:39:50 -519.738078 0.0000 BFGS: 9955 11:39:50 -519.738076 0.0000 BFGS: 9956 11:39:50 -519.738077 0.0000 BFGS: 9957 11:39:50 -519.738073 0.0000 BFGS: 9958 11:39:50 -519.738078 0.0000 BFGS: 9959 11:39:50 -519.738076 0.0000 BFGS: 9960 11:39:50 -519.738077 0.0000 BFGS: 9961 11:39:50 -519.738073 0.0000 BFGS: 9962 11:39:50 -519.738078 0.0000 BFGS: 9963 11:39:50 -519.738076 0.0000 BFGS: 9964 11:39:50 -519.738077 0.0000 BFGS: 9965 11:39:50 -519.738073 0.0000 BFGS: 9966 11:39:50 -519.738078 0.0000 BFGS: 9967 11:39:50 -519.738076 0.0000 BFGS: 9968 11:39:50 -519.738077 0.0000 BFGS: 9969 11:39:50 -519.738073 0.0000 BFGS: 9970 11:39:50 -519.738078 0.0000 BFGS: 9971 11:39:50 -519.738076 0.0000 BFGS: 9972 11:39:50 -519.738077 0.0000 BFGS: 9973 11:39:50 -519.738073 0.0000 BFGS: 9974 11:39:50 -519.738078 0.0000 BFGS: 9975 11:39:50 -519.738076 0.0000 BFGS: 9976 11:39:50 -519.738077 0.0000 BFGS: 9977 11:39:50 -519.738073 0.0000 BFGS: 9978 11:39:50 -519.738078 0.0000 BFGS: 9979 11:39:50 -519.738076 0.0000 BFGS: 9980 11:39:50 -519.738077 0.0000 BFGS: 9981 11:39:50 -519.738073 0.0000 BFGS: 9982 11:39:50 -519.738078 0.0000 BFGS: 9983 11:39:50 -519.738076 0.0000 BFGS: 9984 11:39:50 -519.738077 0.0000 BFGS: 9985 11:39:50 -519.738073 0.0000 BFGS: 9986 11:39:50 -519.738078 0.0000 BFGS: 9987 11:39:50 -519.738076 0.0000 BFGS: 9988 11:39:50 -519.738077 0.0000 BFGS: 9989 11:39:50 -519.738073 0.0000 BFGS: 9990 11:39:50 -519.738078 0.0000 BFGS: 9991 11:39:50 -519.738076 0.0000 BFGS: 9992 11:39:50 -519.738077 0.0000 BFGS: 9993 11:39:50 -519.738073 0.0000 BFGS: 9994 11:39:50 -519.738078 0.0000 BFGS: 9995 11:39:50 -519.738076 0.0000 BFGS: 9996 11:39:50 -519.738077 0.0000 BFGS: 9997 11:39:51 -519.738073 0.0000 BFGS: 9998 11:39:51 -519.738078 0.0000 BFGS: 9999 11:39:51 -519.738076 0.0000 BFGS: 10000 11:39:51 -519.738077 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0887662444928957e-07 eV/Angstrom Maximum stress component: 3.057515867758448e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.39156568e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 3.39156568e-01 5.00000000e-01] [6.60843432e-01 6.60843432e-01 5.00000000e-01] [5.82323516e-03 3.33333333e-01 8.33333333e-01] [6.66666667e-01 6.72489902e-01 8.33333333e-01] [3.27510098e-01 9.94176765e-01 8.33333333e-01] [6.72489902e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 5.82323516e-03 1.66666667e-01] [9.94176765e-01 3.27510098e-01 1.66666667e-01] [8.16677510e-01 1.00000000e+00 6.89915879e-31] [1.00000000e+00 8.16677510e-01 1.12068744e-16] [1.83322490e-01 1.83322490e-01 5.60343722e-17] [4.83344177e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.50010843e-01 3.33333333e-01] [8.49989157e-01 5.16655823e-01 3.33333333e-01] [1.50010843e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.83344177e-01 6.66666667e-01] [5.16655823e-01 8.49989157e-01 6.66666667e-01] [2.22293564e-01 1.00000000e+00 0.00000000e+00] [1.00000000e+00 2.22293564e-01 5.60343722e-17] [7.77706436e-01 7.77706436e-01 1.12068744e-16] [8.88960230e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.55626897e-01 3.33333333e-01] [4.44373103e-01 1.11039770e-01 3.33333333e-01] [5.55626897e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.88960230e-01 6.66666667e-01] [1.11039770e-01 4.44373103e-01 6.66666667e-01]] cellpar = Cell([[7.868003455264997, -8.735620627240873e-18, -2.0669486102617667e-17], [-3.9340017276324986, 6.813890869323225, -6.96653688643278e-17], [-2.034320415307929e-17, -1.834867291546812e-15, 8.079842483310676]]) forces = [[ 5.93237378e-08 8.00951077e-23 5.78503388e-24] [-2.96618689e-08 5.13758639e-08 -5.25267953e-25] [-2.96618689e-08 -5.13758639e-08 6.62199239e-24] [ 5.93237378e-08 9.01152293e-23 -1.55845276e-25] [-2.96618689e-08 5.13758639e-08 -5.25267953e-25] [-2.96618689e-08 -5.13758639e-08 9.59243197e-24] [ 5.93237378e-08 7.50850468e-23 5.78503388e-24] [-2.96618689e-08 5.13758639e-08 5.41561121e-24] [-2.96618689e-08 -5.13758639e-08 6.62199239e-24] [ 1.08876624e-07 -2.01611259e-23 2.34774944e-23] [-5.44383122e-08 9.42899227e-08 -2.47275389e-23] [-5.44383122e-08 -9.42899227e-08 -1.65725930e-23] [ 1.08876624e-07 -6.02416125e-23 -2.86022228e-25] [-5.44383122e-08 9.42899227e-08 -1.28457805e-23] [-5.44383122e-08 -9.42899227e-08 -4.69083471e-24] [ 1.08876624e-07 -1.01410043e-23 -2.86022228e-25] [-5.44383122e-08 9.42899227e-08 -2.17570993e-23] [-5.44383122e-08 -9.42899227e-08 2.50135611e-23] [-2.68508287e-08 1.60351758e-22 7.05379496e-26] [ 1.34254144e-08 -2.32534998e-08 2.37744289e-25] [ 1.34254144e-08 2.32534998e-08 -3.08282239e-25] [-2.68508287e-08 2.98117120e-26 7.05379496e-26] [ 1.34254144e-08 -2.32534998e-08 2.40012609e-23] [ 1.34254144e-08 2.32534998e-08 2.34552344e-23] [-2.68508287e-08 2.40512731e-22 7.05379496e-26] [ 1.34254144e-08 -2.32534998e-08 2.37744289e-25] [ 1.34254144e-08 2.32534998e-08 -3.08282239e-25]] stress = [ 3.05751587e-09 3.05751587e-09 9.23487474e-10 3.25700761e-25 -1.21331204e-25 -8.22429373e-25] energy per atom = -19.24955842450936 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hR9_155_de_e, while relaxed is A2B_hR9_155_de_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.