element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_def_f Parameter names: ['a', 'c/a', 'x2', '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: ['8.0495301', '3.6759176', '0.50600817', '0.90363734', '0.17688175', '0.25203044', '0.041032101', '0.95060742', '0.36070685'] 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 = [[0.5 0. 0. ] [0.74399183 0. 0.25 ] [0.47451393 0.60063476 0.27751651] [0.57659139 0.83350804 0.28411546]] spacegroup = 167 cell = [[8.0495, 0, 0], [-4.02475, 6.9710714877628, 0], [0, 0, 29.5894]] ========================================= Step Time Energy fmax BFGS: 0 21:23:30 -1439.490671 2.9636 BFGS: 1 21:23:31 -1443.814929 1.2401 BFGS: 2 21:23:31 -1444.725574 0.3388 BFGS: 3 21:23:31 -1444.825485 0.2872 BFGS: 4 21:23:31 -1444.960792 0.3067 BFGS: 5 21:23:31 -1445.007887 0.3070 BFGS: 6 21:23:31 -1445.034675 0.2975 BFGS: 7 21:23:31 -1445.041784 0.2904 BFGS: 8 21:23:31 -1445.047549 0.2826 BFGS: 9 21:23:31 -1445.052733 0.2741 BFGS: 10 21:23:31 -1445.058784 0.2615 BFGS: 11 21:23:31 -1445.066415 0.2428 BFGS: 12 21:23:31 -1445.076055 0.2207 BFGS: 13 21:23:31 -1445.085701 0.1997 BFGS: 14 21:23:31 -1445.095161 0.1804 BFGS: 15 21:23:31 -1445.104439 0.1631 BFGS: 16 21:23:31 -1445.113574 0.1477 BFGS: 17 21:23:31 -1445.119912 0.1338 BFGS: 18 21:23:31 -1445.126266 0.1214 BFGS: 19 21:23:31 -1445.135848 0.1099 BFGS: 20 21:23:31 -1445.145394 0.1028 BFGS: 21 21:23:31 -1445.154595 0.0987 BFGS: 22 21:23:31 -1445.163897 0.0934 BFGS: 23 21:23:31 -1445.172565 0.0870 BFGS: 24 21:23:31 -1445.180789 0.0796 BFGS: 25 21:23:31 -1445.188230 0.0713 BFGS: 26 21:23:31 -1445.191847 0.0620 BFGS: 27 21:23:31 -1445.197856 0.0518 BFGS: 28 21:23:31 -1445.202834 0.0411 BFGS: 29 21:23:31 -1445.203408 0.0432 BFGS: 30 21:23:32 -1445.162884 0.0495 BFGS: 31 21:23:32 -1445.164104 0.0564 BFGS: 32 21:23:32 -1445.164336 0.0569 BFGS: 33 21:23:32 -1445.165110 0.0573 BFGS: 34 21:23:32 -1445.172080 0.0563 BFGS: 35 21:23:32 -1445.172992 0.0533 BFGS: 36 21:23:32 -1445.214844 0.0586 BFGS: 37 21:23:32 -1445.217803 0.0683 BFGS: 38 21:23:32 -1445.221846 0.0746 BFGS: 39 21:23:32 -1445.186364 0.0802 BFGS: 40 21:23:32 -1445.194364 0.0826 BFGS: 41 21:23:32 -1445.199536 0.0842 BFGS: 42 21:23:32 -1445.205008 0.0850 BFGS: 43 21:23:32 -1445.210631 0.0851 BFGS: 44 21:23:32 -1445.216119 0.0847 BFGS: 45 21:23:32 -1445.221265 0.0839 BFGS: 46 21:23:32 -1445.226244 0.0828 BFGS: 47 21:23:32 -1445.231176 0.0814 BFGS: 48 21:23:32 -1445.235797 0.0799 BFGS: 49 21:23:32 -1445.240571 0.0782 BFGS: 50 21:23:32 -1445.244947 0.0764 BFGS: 51 21:23:32 -1445.248709 0.0745 BFGS: 52 21:23:32 -1445.252455 0.0726 BFGS: 53 21:23:32 -1445.256650 0.0705 BFGS: 54 21:23:32 -1445.260556 0.0684 BFGS: 55 21:23:32 -1445.263903 0.0662 BFGS: 56 21:23:32 -1445.267666 0.0640 BFGS: 57 21:23:32 -1445.268098 0.0619 BFGS: 58 21:23:32 -1445.271488 0.0596 BFGS: 59 21:23:33 -1445.274734 0.0573 BFGS: 60 21:23:33 -1445.290734 0.0550 BFGS: 61 21:23:33 -1445.293796 0.0528 BFGS: 62 21:23:33 -1445.296767 0.0506 BFGS: 63 21:23:33 -1445.296369 0.0484 BFGS: 64 21:23:33 -1445.299244 0.0461 BFGS: 65 21:23:33 -1445.301797 0.0438 BFGS: 66 21:23:33 -1445.304196 0.0414 BFGS: 67 21:23:33 -1445.306254 0.0391 BFGS: 68 21:23:33 -1445.333590 0.0366 BFGS: 69 21:23:33 -1445.335634 0.0344 BFGS: 70 21:23:33 -1445.334251 0.0323 BFGS: 71 21:23:33 -1445.335994 0.0300 BFGS: 72 21:23:33 -1445.337807 0.0277 BFGS: 73 21:23:33 -1445.339313 0.0254 BFGS: 74 21:23:33 -1445.340746 0.0230 BFGS: 75 21:23:33 -1445.342033 0.0207 BFGS: 76 21:23:33 -1445.346273 0.0183 BFGS: 77 21:23:33 -1445.347295 0.0159 BFGS: 78 21:23:33 -1445.360582 0.0134 BFGS: 79 21:23:33 -1445.361276 0.0111 BFGS: 80 21:23:33 -1445.364964 0.0088 BFGS: 81 21:23:33 -1445.365851 0.0065 BFGS: 82 21:23:33 -1445.366279 0.0042 BFGS: 83 21:23:33 -1445.366482 0.0019 BFGS: 84 21:23:33 -1445.366582 0.0002 BFGS: 85 21:23:33 -1445.366579 0.0001 BFGS: 86 21:23:33 -1445.366569 0.0000 BFGS: 87 21:23:33 -1445.366585 0.0000 BFGS: 88 21:23:34 -1445.366614 0.0000 BFGS: 89 21:23:34 -1445.366598 0.0000 BFGS: 90 21:23:34 -1445.366595 0.0000 BFGS: 91 21:23:34 -1445.366598 0.0000 BFGS: 92 21:23:34 -1445.366597 0.0000 BFGS: 93 21:23:34 -1445.366605 0.0000 BFGS: 94 21:23:34 -1445.366596 0.0000 BFGS: 95 21:23:34 -1445.366595 0.0000 BFGS: 96 21:23:34 -1445.366590 0.0000 BFGS: 97 21:23:34 -1445.366591 0.0000 BFGS: 98 21:23:34 -1445.366605 0.0000 BFGS: 99 21:23:34 -1445.366604 0.0000 BFGS: 100 21:23:34 -1445.366591 0.0000 BFGS: 101 21:23:34 -1445.366594 0.0000 BFGS: 102 21:23:34 -1445.366592 0.0000 BFGS: 103 21:23:34 -1445.366602 0.0000 BFGS: 104 21:23:34 -1445.366602 0.0000 BFGS: 105 21:23:34 -1445.366592 0.0000 BFGS: 106 21:23:34 -1445.366592 0.0000 BFGS: 107 21:23:34 -1445.366604 0.0000 BFGS: 108 21:23:34 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0.0000 BFGS: 160 21:23:36 -1445.366592 0.0000 BFGS: 161 21:23:36 -1445.366602 0.0000 BFGS: 162 21:23:36 -1445.366592 0.0000 BFGS: 163 21:23:36 -1445.366591 0.0000 BFGS: 164 21:23:37 -1445.366604 0.0000 BFGS: 165 21:23:37 -1445.366592 0.0000 BFGS: 166 21:23:37 -1445.366604 0.0000 BFGS: 167 21:23:37 -1445.366591 0.0000 BFGS: 168 21:23:37 -1445.366594 0.0000 BFGS: 169 21:23:37 -1445.366601 0.0000 BFGS: 170 21:23:37 -1445.366594 0.0000 BFGS: 171 21:23:37 -1445.366601 0.0000 BFGS: 172 21:23:37 -1445.366594 0.0000 BFGS: 173 21:23:37 -1445.366601 0.0000 BFGS: 174 21:23:37 -1445.366592 0.0000 BFGS: 175 21:23:37 -1445.366604 0.0000 BFGS: 176 21:23:37 -1445.366591 0.0000 BFGS: 177 21:23:37 -1445.366594 0.0000 BFGS: 178 21:23:37 -1445.366601 0.0000 BFGS: 179 21:23:37 -1445.366594 0.0000 BFGS: 180 21:23:37 -1445.366601 0.0000 BFGS: 181 21:23:37 -1445.366592 0.0000 BFGS: 182 21:23:37 -1445.366604 0.0000 BFGS: 183 21:23:37 -1445.366591 0.0000 BFGS: 184 21:23:37 -1445.366594 0.0000 BFGS: 185 21:23:37 -1445.366602 0.0000 BFGS: 186 21:23:37 -1445.366592 0.0000 BFGS: 187 21:23:37 -1445.366602 0.0000 BFGS: 188 21:23:37 -1445.366592 0.0000 BFGS: 189 21:23:37 -1445.366602 0.0000 BFGS: 190 21:23:38 -1445.366592 0.0000 BFGS: 191 21:23:38 -1445.366593 0.0000 BFGS: 192 21:23:38 -1445.366604 0.0000 BFGS: 193 21:23:38 -1445.366591 0.0000 BFGS: 194 21:23:38 -1445.366604 0.0000 BFGS: 195 21:23:38 -1445.366591 0.0000 BFGS: 196 21:23:38 -1445.366604 0.0000 BFGS: 197 21:23:38 -1445.366591 0.0000 BFGS: 198 21:23:38 -1445.366594 0.0000 BFGS: 199 21:23:38 -1445.366601 0.0000 BFGS: 200 21:23:38 -1445.366594 0.0000 BFGS: 201 21:23:38 -1445.366601 0.0000 BFGS: 202 21:23:38 -1445.366594 0.0000 BFGS: 203 21:23:38 -1445.366601 0.0000 BFGS: 204 21:23:38 -1445.366592 0.0000 BFGS: 205 21:23:38 -1445.366604 0.0000 BFGS: 206 21:23:38 -1445.366591 0.0000 BFGS: 207 21:23:38 -1445.366594 0.0000 BFGS: 208 21:23:38 -1445.366601 0.0000 BFGS: 209 21:23:38 -1445.366594 0.0000 BFGS: 210 21:23:38 -1445.366601 0.0000 BFGS: 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-1445.366604 0.0000 BFGS: 9857 21:29:36 -1445.366591 0.0000 BFGS: 9858 21:29:36 -1445.366594 0.0000 BFGS: 9859 21:29:36 -1445.366601 0.0000 BFGS: 9860 21:29:36 -1445.366594 0.0000 BFGS: 9861 21:29:36 -1445.366601 0.0000 BFGS: 9862 21:29:36 -1445.366594 0.0000 BFGS: 9863 21:29:36 -1445.366601 0.0000 BFGS: 9864 21:29:36 -1445.366592 0.0000 BFGS: 9865 21:29:36 -1445.366604 0.0000 BFGS: 9866 21:29:36 -1445.366591 0.0000 BFGS: 9867 21:29:36 -1445.366594 0.0000 BFGS: 9868 21:29:36 -1445.366601 0.0000 BFGS: 9869 21:29:36 -1445.366594 0.0000 BFGS: 9870 21:29:36 -1445.366601 0.0000 BFGS: 9871 21:29:36 -1445.366592 0.0000 BFGS: 9872 21:29:36 -1445.366604 0.0000 BFGS: 9873 21:29:36 -1445.366591 0.0000 BFGS: 9874 21:29:36 -1445.366594 0.0000 BFGS: 9875 21:29:36 -1445.366602 0.0000 BFGS: 9876 21:29:36 -1445.366592 0.0000 BFGS: 9877 21:29:36 -1445.366604 0.0000 BFGS: 9878 21:29:36 -1445.366591 0.0000 BFGS: 9879 21:29:36 -1445.366594 0.0000 BFGS: 9880 21:29:36 -1445.366601 0.0000 BFGS: 9881 21:29:37 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-1445.366591 0.0000 BFGS: 9907 21:29:37 -1445.366594 0.0000 BFGS: 9908 21:29:38 -1445.366601 0.0000 BFGS: 9909 21:29:38 -1445.366594 0.0000 BFGS: 9910 21:29:38 -1445.366601 0.0000 BFGS: 9911 21:29:38 -1445.366592 0.0000 BFGS: 9912 21:29:38 -1445.366604 0.0000 BFGS: 9913 21:29:38 -1445.366591 0.0000 BFGS: 9914 21:29:38 -1445.366594 0.0000 BFGS: 9915 21:29:38 -1445.366601 0.0000 BFGS: 9916 21:29:38 -1445.366594 0.0000 BFGS: 9917 21:29:38 -1445.366601 0.0000 BFGS: 9918 21:29:38 -1445.366594 0.0000 BFGS: 9919 21:29:38 -1445.366601 0.0000 BFGS: 9920 21:29:38 -1445.366592 0.0000 BFGS: 9921 21:29:38 -1445.366604 0.0000 BFGS: 9922 21:29:38 -1445.366591 0.0000 BFGS: 9923 21:29:38 -1445.366594 0.0000 BFGS: 9924 21:29:38 -1445.366601 0.0000 BFGS: 9925 21:29:38 -1445.366594 0.0000 BFGS: 9926 21:29:38 -1445.366601 0.0000 BFGS: 9927 21:29:38 -1445.366592 0.0000 BFGS: 9928 21:29:38 -1445.366604 0.0000 BFGS: 9929 21:29:38 -1445.366591 0.0000 BFGS: 9930 21:29:38 -1445.366594 0.0000 BFGS: 9931 21:29:38 -1445.366602 0.0000 BFGS: 9932 21:29:38 -1445.366592 0.0000 BFGS: 9933 21:29:38 -1445.366604 0.0000 BFGS: 9934 21:29:39 -1445.366591 0.0000 BFGS: 9935 21:29:39 -1445.366594 0.0000 BFGS: 9936 21:29:39 -1445.366601 0.0000 BFGS: 9937 21:29:39 -1445.366594 0.0000 BFGS: 9938 21:29:39 -1445.366601 0.0000 BFGS: 9939 21:29:39 -1445.366592 0.0000 BFGS: 9940 21:29:39 -1445.366604 0.0000 BFGS: 9941 21:29:39 -1445.366591 0.0000 BFGS: 9942 21:29:39 -1445.366594 0.0000 BFGS: 9943 21:29:39 -1445.366601 0.0000 BFGS: 9944 21:29:39 -1445.366594 0.0000 BFGS: 9945 21:29:39 -1445.366601 0.0000 BFGS: 9946 21:29:39 -1445.366594 0.0000 BFGS: 9947 21:29:39 -1445.366601 0.0000 BFGS: 9948 21:29:39 -1445.366592 0.0000 BFGS: 9949 21:29:39 -1445.366604 0.0000 BFGS: 9950 21:29:39 -1445.366591 0.0000 BFGS: 9951 21:29:39 -1445.366594 0.0000 BFGS: 9952 21:29:39 -1445.366601 0.0000 BFGS: 9953 21:29:39 -1445.366594 0.0000 BFGS: 9954 21:29:39 -1445.366601 0.0000 BFGS: 9955 21:29:39 -1445.366592 0.0000 BFGS: 9956 21:29:39 -1445.366604 0.0000 BFGS: 9957 21:29:39 -1445.366591 0.0000 BFGS: 9958 21:29:39 -1445.366594 0.0000 BFGS: 9959 21:29:39 -1445.366602 0.0000 BFGS: 9960 21:29:39 -1445.366592 0.0000 BFGS: 9961 21:29:40 -1445.366604 0.0000 BFGS: 9962 21:29:40 -1445.366591 0.0000 BFGS: 9963 21:29:40 -1445.366594 0.0000 BFGS: 9964 21:29:40 -1445.366601 0.0000 BFGS: 9965 21:29:40 -1445.366594 0.0000 BFGS: 9966 21:29:40 -1445.366601 0.0000 BFGS: 9967 21:29:40 -1445.366592 0.0000 BFGS: 9968 21:29:40 -1445.366604 0.0000 BFGS: 9969 21:29:40 -1445.366591 0.0000 BFGS: 9970 21:29:40 -1445.366594 0.0000 BFGS: 9971 21:29:40 -1445.366601 0.0000 BFGS: 9972 21:29:40 -1445.366594 0.0000 BFGS: 9973 21:29:40 -1445.366601 0.0000 BFGS: 9974 21:29:40 -1445.366594 0.0000 BFGS: 9975 21:29:40 -1445.366601 0.0000 BFGS: 9976 21:29:40 -1445.366592 0.0000 BFGS: 9977 21:29:40 -1445.366604 0.0000 BFGS: 9978 21:29:40 -1445.366591 0.0000 BFGS: 9979 21:29:40 -1445.366594 0.0000 BFGS: 9980 21:29:40 -1445.366601 0.0000 BFGS: 9981 21:29:40 -1445.366594 0.0000 BFGS: 9982 21:29:40 -1445.366601 0.0000 BFGS: 9983 21:29:40 -1445.366592 0.0000 BFGS: 9984 21:29:40 -1445.366604 0.0000 BFGS: 9985 21:29:40 -1445.366591 0.0000 BFGS: 9986 21:29:40 -1445.366594 0.0000 BFGS: 9987 21:29:40 -1445.366602 0.0000 BFGS: 9988 21:29:41 -1445.366592 0.0000 BFGS: 9989 21:29:41 -1445.366604 0.0000 BFGS: 9990 21:29:41 -1445.366591 0.0000 BFGS: 9991 21:29:41 -1445.366594 0.0000 BFGS: 9992 21:29:41 -1445.366601 0.0000 BFGS: 9993 21:29:41 -1445.366594 0.0000 BFGS: 9994 21:29:41 -1445.366601 0.0000 BFGS: 9995 21:29:41 -1445.366592 0.0000 BFGS: 9996 21:29:41 -1445.366604 0.0000 BFGS: 9997 21:29:41 -1445.366591 0.0000 BFGS: 9998 21:29:41 -1445.366594 0.0000 BFGS: 9999 21:29:41 -1445.366601 0.0000 BFGS: 10000 21:29:41 -1445.366594 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.5695604960771227e-07 eV/Angstrom Maximum stress component: 1.057792631976414e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] 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[5.87077128e-01 9.20410461e-01 9.16666667e-01] [2.53743794e-01 0.00000000e+00 7.50000000e-01] [9.52282436e-16 2.53743794e-01 7.50000000e-01] [7.46256206e-01 7.46256206e-01 7.50000000e-01] [9.20410461e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.87077128e-01 8.33333333e-02] [4.12922872e-01 7.95895388e-02 8.33333333e-02] [5.87077128e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.20410461e-01 4.16666667e-01] [7.95895388e-02 4.12922872e-01 4.16666667e-01] [4.67617173e-01 5.96983130e-01 2.80153387e-01] [4.03016870e-01 8.70634043e-01 2.80153387e-01] [1.29365957e-01 5.32382827e-01 2.80153387e-01] [5.96983130e-01 4.67617173e-01 2.19846613e-01] [8.70634043e-01 4.03016870e-01 2.19846613e-01] [5.32382827e-01 1.29365957e-01 2.19846613e-01] [1.34283840e-01 9.30316464e-01 6.13486720e-01] [6.96835364e-02 2.03967376e-01 6.13486720e-01] [7.96032624e-01 8.65716160e-01 6.13486720e-01] [2.63649797e-01 8.00950507e-01 5.53179946e-01] [5.37300710e-01 7.36350203e-01 5.53179946e-01] 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[2.03967376e-01 1.34283840e-01 3.86513280e-01] [7.36350203e-01 1.99049493e-01 4.46820054e-01] [4.62699290e-01 2.63649797e-01 4.46820054e-01] [8.00950507e-01 5.37300710e-01 4.46820054e-01] [5.86659799e-01 8.33893146e-01 2.84395506e-01] [1.66106854e-01 7.52766652e-01 2.84395506e-01] [2.47233348e-01 4.13340201e-01 2.84395506e-01] [8.33893146e-01 5.86659799e-01 2.15604494e-01] [7.52766652e-01 1.66106854e-01 2.15604494e-01] [4.13340201e-01 2.47233348e-01 2.15604494e-01] [2.53326465e-01 1.67226480e-01 6.17728840e-01] [8.32773520e-01 8.60999857e-02 6.17728840e-01] [9.13900014e-01 7.46673535e-01 6.17728840e-01] [5.00559813e-01 9.19993132e-01 5.48937827e-01] [4.19433319e-01 4.99440187e-01 5.48937827e-01] [8.00068679e-02 5.80566681e-01 5.48937827e-01] [9.19993132e-01 5.00559813e-01 9.51062173e-01] [4.99440187e-01 4.19433319e-01 9.51062173e-01] [5.80566681e-01 8.00068679e-02 9.51062173e-01] [1.67226480e-01 2.53326465e-01 8.82271160e-01] [8.60999857e-02 8.32773520e-01 8.82271160e-01] [7.46673535e-01 9.13900014e-01 8.82271160e-01] [4.13340201e-01 1.66106854e-01 7.15604494e-01] [8.33893146e-01 2.47233348e-01 7.15604494e-01] [7.52766652e-01 5.86659799e-01 7.15604494e-01] [1.66106854e-01 4.13340201e-01 7.84395506e-01] [2.47233348e-01 8.33893146e-01 7.84395506e-01] [5.86659799e-01 7.52766652e-01 7.84395506e-01] [8.00068679e-02 4.99440187e-01 4.89378270e-02] [5.00559813e-01 5.80566681e-01 4.89378270e-02] [4.19433319e-01 9.19993132e-01 4.89378270e-02] [8.32773520e-01 7.46673535e-01 1.17728840e-01] [9.13900014e-01 1.67226480e-01 1.17728840e-01] [2.53326465e-01 8.60999857e-02 1.17728840e-01] [7.46673535e-01 8.32773520e-01 3.82271160e-01] [1.67226480e-01 9.13900014e-01 3.82271160e-01] [8.60999857e-02 2.53326465e-01 3.82271160e-01] [4.99440187e-01 8.00068679e-02 4.51062173e-01] [5.80566681e-01 5.00559813e-01 4.51062173e-01] [9.19993132e-01 4.19433319e-01 4.51062173e-01]] cellpar = Cell([[7.927812466737276, 2.6191140923551014e-17, 2.723398275929735e-16], [-3.963906233368636, 6.865686992633456, 5.536162447494316e-16], [8.853648948827437e-17, 2.8191916895948565e-15, 30.509525150778757]]) forces = [[-1.33417415e-28 7.70285804e-29 -8.55742991e-28] [-5.55905895e-29 -3.85142902e-29 -1.11246589e-27] [-1.55653651e-28 2.31085741e-28 -8.55742991e-28] [ 5.55905895e-29 1.15542871e-28 1.45476309e-27] [ 2.22362358e-29 7.91472436e-44 8.55742991e-28] [-2.22362358e-29 9.62857254e-29 8.55742991e-28] [-2.22362358e-28 7.70285804e-29 5.99020094e-28] [ 2.25141887e-28 -2.40714314e-29 3.98455330e-28] [ 2.22362358e-29 7.70285804e-29 2.99510047e-28] [-4.44724716e-29 -3.85142902e-29 -1.36918879e-27] [ 6.67087074e-29 3.85142902e-29 -5.13445795e-28] [ 2.89071065e-28 -1.48597513e-44 -1.71148598e-28] [-1.77889886e-28 1.54057161e-28 -1.02689159e-27] [-1.55653651e-28 -3.85142902e-29 -1.02689159e-27] [-1.33417415e-28 2.31085741e-28 -6.84594393e-28] [ 8.89449432e-29 1.54057161e-28 1.36918879e-27] [ 2.97996694e-45 9.48885380e-44 1.02689159e-27] [-4.44724716e-29 7.70285804e-29 6.84594393e-28] [ 2.27361227e-08 3.03639837e-23 -1.78681271e-22] [-1.13680614e-08 1.96900598e-08 7.19436963e-22] [-1.13680614e-08 -1.96900598e-08 -4.51024536e-22] [ 2.27361227e-08 -7.05989172e-23 9.05121979e-23] [-1.13680614e-08 1.96900598e-08 9.13188688e-23] [-1.13680614e-08 -1.96900598e-08 1.77093558e-22] [ 2.27361227e-08 3.03639837e-23 8.08361448e-22] [-1.13680614e-08 1.96900598e-08 -4.47068069e-22] [-1.13680614e-08 -1.96900598e-08 2.66824715e-22] [-2.27361227e-08 4.03100469e-23 -2.69974510e-22] [ 1.13680614e-08 -1.96900598e-08 -4.50243494e-22] [ 1.13680614e-08 1.96900598e-08 5.40755692e-22] [-2.27361227e-08 5.04063370e-23 1.78681271e-22] [ 1.13680614e-08 -1.96900598e-08 -8.98899275e-22] [ 1.13680614e-08 1.96900598e-08 4.51024536e-22] [-2.27361227e-08 5.04063370e-23 6.27337052e-22] [ 1.13680614e-08 -1.96900598e-08 -8.09168119e-22] [ 1.13680614e-08 1.96900598e-08 8.09949161e-22] [ 1.61118278e-08 -3.70712158e-10 -1.82397951e-08] [-7.73486776e-09 1.41386083e-08 -1.82397951e-08] [-8.37696005e-09 -1.37678961e-08 -1.82397951e-08] [-8.37696005e-09 1.37678961e-08 1.82397951e-08] [ 1.61118278e-08 3.70712158e-10 1.82397951e-08] [-7.73486776e-09 -1.41386083e-08 1.82397951e-08] [ 1.61118278e-08 -3.70712158e-10 -1.82397951e-08] [-7.73486776e-09 1.41386083e-08 -1.82397951e-08] [-8.37696005e-09 -1.37678961e-08 -1.82397951e-08] [-8.37696005e-09 1.37678961e-08 1.82397951e-08] [ 1.61118278e-08 3.70712158e-10 1.82397951e-08] [-7.73486776e-09 -1.41386083e-08 1.82397951e-08] [ 1.61118278e-08 -3.70712158e-10 -1.82397951e-08] [-7.73486776e-09 1.41386083e-08 -1.82397951e-08] [-8.37696005e-09 -1.37678961e-08 -1.82397951e-08] [-8.37696005e-09 1.37678961e-08 1.82397951e-08] [ 1.61118278e-08 3.70712158e-10 1.82397951e-08] [-7.73486776e-09 -1.41386083e-08 1.82397951e-08] [-1.61118278e-08 3.70712158e-10 1.82397951e-08] [ 7.73486776e-09 -1.41386083e-08 1.82397951e-08] [ 8.37696005e-09 1.37678961e-08 1.82397951e-08] [ 8.37696005e-09 -1.37678961e-08 -1.82397951e-08] [-1.61118278e-08 -3.70712158e-10 -1.82397951e-08] [ 7.73486776e-09 1.41386083e-08 -1.82397951e-08] [-1.61118278e-08 3.70712158e-10 1.82397951e-08] [ 7.73486776e-09 -1.41386083e-08 1.82397951e-08] [ 8.37696005e-09 1.37678961e-08 1.82397951e-08] [ 8.37696005e-09 -1.37678961e-08 -1.82397951e-08] [-1.61118278e-08 -3.70712158e-10 -1.82397951e-08] [ 7.73486776e-09 1.41386083e-08 -1.82397951e-08] [-1.61118278e-08 3.70712158e-10 1.82397951e-08] [ 7.73486776e-09 -1.41386083e-08 1.82397951e-08] [ 8.37696005e-09 1.37678961e-08 1.82397951e-08] [ 8.37696005e-09 -1.37678961e-08 -1.82397951e-08] [-1.61118278e-08 -3.70712158e-10 -1.82397951e-08] [ 7.73486776e-09 1.41386083e-08 -1.82397951e-08] [ 1.50629837e-09 -1.56956050e-07 1.53151646e-07] [ 1.35174777e-07 7.97825175e-08 1.53151646e-07] [-1.36681075e-07 7.71735321e-08 1.53151646e-07] [-1.36681075e-07 -7.71735321e-08 -1.53151646e-07] [ 1.50629837e-09 1.56956050e-07 -1.53151646e-07] [ 1.35174777e-07 -7.97825175e-08 -1.53151646e-07] [ 1.50629837e-09 -1.56956050e-07 1.53151646e-07] [ 1.35174777e-07 7.97825175e-08 1.53151646e-07] [-1.36681075e-07 7.71735321e-08 1.53151646e-07] [-1.36681075e-07 -7.71735321e-08 -1.53151646e-07] [ 1.50629837e-09 1.56956050e-07 -1.53151646e-07] [ 1.35174777e-07 -7.97825175e-08 -1.53151646e-07] [ 1.50629837e-09 -1.56956050e-07 1.53151646e-07] [ 1.35174777e-07 7.97825175e-08 1.53151646e-07] [-1.36681075e-07 7.71735321e-08 1.53151646e-07] [-1.36681075e-07 -7.71735321e-08 -1.53151646e-07] [ 1.50629837e-09 1.56956050e-07 -1.53151646e-07] [ 1.35174777e-07 -7.97825175e-08 -1.53151646e-07] [-1.50629837e-09 1.56956050e-07 -1.53151646e-07] [-1.35174777e-07 -7.97825175e-08 -1.53151646e-07] [ 1.36681075e-07 -7.71735321e-08 -1.53151646e-07] [ 1.36681075e-07 7.71735321e-08 1.53151646e-07] [-1.50629837e-09 -1.56956050e-07 1.53151646e-07] [-1.35174777e-07 7.97825175e-08 1.53151646e-07] [-1.50629837e-09 1.56956050e-07 -1.53151646e-07] [-1.35174777e-07 -7.97825175e-08 -1.53151646e-07] [ 1.36681075e-07 -7.71735321e-08 -1.53151646e-07] [ 1.36681075e-07 7.71735321e-08 1.53151646e-07] [-1.50629837e-09 -1.56956050e-07 1.53151646e-07] [-1.35174777e-07 7.97825175e-08 1.53151646e-07] [-1.50629837e-09 1.56956050e-07 -1.53151646e-07] [-1.35174777e-07 -7.97825175e-08 -1.53151646e-07] [ 1.36681075e-07 -7.71735321e-08 -1.53151646e-07] [ 1.36681075e-07 7.71735321e-08 1.53151646e-07] [-1.50629837e-09 -1.56956050e-07 1.53151646e-07] [-1.35174777e-07 7.97825175e-08 1.53151646e-07]] stress = [-1.05779263e-09 -1.05779263e-09 8.27559437e-10 -8.25042380e-26 -2.92461169e-25 3.19892483e-25] energy per atom = -13.383024020111204 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0