element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_2fgh_i 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: ['18.341729', '0.39545162', '0.43632765', '0.28420802', '0.72413643', '0.18764467', '0.67474924', '0.78935612', '0.22947111', '0.62867751'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.43632765 0. 0. ] [0.28420802 0. 0. ] [0.22413643 0. 0.5 ] [0.50429848 0.49570152 0.68334619] [0.68030286 0.75981213 0.54916825]] spacegroup = 166 cell = [[18.3417, 0, 0], [-9.17085, 15.884378148593, 0], [0, 0, 7.2533]] ========================================= Step Time Energy fmax BFGS: 0 14:45:59 -2008.991314 4.0653 BFGS: 1 14:45:59 -2017.916381 1.6884 BFGS: 2 14:45:59 -2019.928653 0.8776 BFGS: 3 14:45:59 -2020.548899 0.4454 BFGS: 4 14:45:59 -2020.717861 0.3434 BFGS: 5 14:46:00 -2020.788053 0.2827 BFGS: 6 14:46:00 -2020.821521 0.2413 BFGS: 7 14:46:00 -2020.842173 0.2214 BFGS: 8 14:46:01 -2020.854908 0.2275 BFGS: 9 14:46:01 -2020.860581 0.2419 BFGS: 10 14:46:01 -2020.864271 0.2540 BFGS: 11 14:46:02 -2020.868284 0.2606 BFGS: 12 14:46:02 -2020.872616 0.2585 BFGS: 13 14:46:02 -2020.885569 0.2435 BFGS: 14 14:46:02 -2020.893008 0.2188 BFGS: 15 14:46:02 -2020.899903 0.1930 BFGS: 16 14:46:02 -2020.907185 0.1700 BFGS: 17 14:46:02 -2020.914312 0.1508 BFGS: 18 14:46:02 -2020.921529 0.1350 BFGS: 19 14:46:03 -2020.929186 0.1217 BFGS: 20 14:46:03 -2020.937367 0.1191 BFGS: 21 14:46:03 -2020.945530 0.1236 BFGS: 22 14:46:03 -2020.953672 0.1258 BFGS: 23 14:46:03 -2020.961548 0.1260 BFGS: 24 14:46:03 -2020.969538 0.1245 BFGS: 25 14:46:03 -2020.977502 0.1216 BFGS: 26 14:46:03 -2020.985203 0.1178 BFGS: 27 14:46:03 -2020.992710 0.1130 BFGS: 28 14:46:04 -2021.012542 0.1076 BFGS: 29 14:46:04 -2021.019870 0.1018 BFGS: 30 14:46:04 -2021.026715 0.0955 BFGS: 31 14:46:04 -2021.033250 0.0889 BFGS: 32 14:46:04 -2021.041248 0.0822 BFGS: 33 14:46:04 -2021.047091 0.0752 BFGS: 34 14:46:05 -2021.052604 0.0681 BFGS: 35 14:46:05 -2021.058113 0.0610 BFGS: 36 14:46:05 -2021.062917 0.0565 BFGS: 37 14:46:05 -2021.072615 0.0551 BFGS: 38 14:46:05 -2021.076867 0.0533 BFGS: 39 14:46:05 -2021.080897 0.0510 BFGS: 40 14:46:06 -2021.084781 0.0482 BFGS: 41 14:46:06 -2021.087923 0.0448 BFGS: 42 14:46:06 -2021.093945 0.0408 BFGS: 43 14:46:06 -2021.096512 0.0365 BFGS: 44 14:46:07 -2021.098553 0.0330 BFGS: 45 14:46:07 -2021.100419 0.0285 BFGS: 46 14:46:07 -2021.101459 0.0243 BFGS: 47 14:46:08 -2021.102000 0.0219 BFGS: 48 14:46:08 -2021.102303 0.0192 BFGS: 49 14:46:08 -2021.102956 0.0184 BFGS: 50 14:46:09 -2021.102990 0.0188 BFGS: 51 14:46:09 -2021.102967 0.0191 BFGS: 52 14:46:10 -2021.102999 0.0194 BFGS: 53 14:46:10 -2021.103034 0.0196 BFGS: 54 14:46:10 -2021.103221 0.0193 BFGS: 55 14:46:11 -2021.103629 0.0171 BFGS: 56 14:46:11 -2021.104315 0.0123 BFGS: 57 14:46:11 -2021.104969 0.0109 BFGS: 58 14:46:12 -2021.105118 0.0063 BFGS: 59 14:46:12 -2021.105137 0.0031 BFGS: 60 14:46:13 -2021.105028 0.0016 BFGS: 61 14:46:13 -2021.105077 0.0004 BFGS: 62 14:46:13 -2021.105069 0.0001 BFGS: 63 14:46:14 -2021.105050 0.0000 BFGS: 64 14:46:14 -2021.105034 0.0000 BFGS: 65 14:46:14 -2021.105066 0.0000 BFGS: 66 14:46:14 -2021.105066 0.0000 BFGS: 67 14:46:15 -2021.105048 0.0000 BFGS: 68 14:46:15 -2021.105051 0.0000 BFGS: 69 14:46:15 -2021.105052 0.0000 BFGS: 70 14:46:15 -2021.105069 0.0000 BFGS: 71 14:46:15 -2021.105053 0.0000 BFGS: 72 14:46:16 -2021.105059 0.0000 BFGS: 73 14:46:16 -2021.105052 0.0000 BFGS: 74 14:46:16 -2021.105058 0.0000 BFGS: 75 14:46:17 -2021.105057 0.0000 BFGS: 76 14:46:17 -2021.105057 0.0000 BFGS: 77 14:46:18 -2021.105056 0.0000 BFGS: 78 14:46:18 -2021.105056 0.0000 BFGS: 79 14:46:19 -2021.105059 0.0000 BFGS: 80 14:46:19 -2021.105055 0.0000 BFGS: 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15:26:22 -2021.105055 0.0000 BFGS: 9856 15:26:22 -2021.105059 0.0000 BFGS: 9857 15:26:22 -2021.105056 0.0000 BFGS: 9858 15:26:22 -2021.105056 0.0000 BFGS: 9859 15:26:22 -2021.105057 0.0000 BFGS: 9860 15:26:22 -2021.105056 0.0000 BFGS: 9861 15:26:23 -2021.105056 0.0000 BFGS: 9862 15:26:23 -2021.105056 0.0000 BFGS: 9863 15:26:23 -2021.105057 0.0000 BFGS: 9864 15:26:23 -2021.105056 0.0000 BFGS: 9865 15:26:23 -2021.105056 0.0000 BFGS: 9866 15:26:23 -2021.105059 0.0000 BFGS: 9867 15:26:23 -2021.105056 0.0000 BFGS: 9868 15:26:23 -2021.105055 0.0000 BFGS: 9869 15:26:23 -2021.105059 0.0000 BFGS: 9870 15:26:23 -2021.105056 0.0000 BFGS: 9871 15:26:24 -2021.105056 0.0000 BFGS: 9872 15:26:24 -2021.105056 0.0000 BFGS: 9873 15:26:24 -2021.105057 0.0000 BFGS: 9874 15:26:24 -2021.105056 0.0000 BFGS: 9875 15:26:24 -2021.105056 0.0000 BFGS: 9876 15:26:24 -2021.105059 0.0000 BFGS: 9877 15:26:24 -2021.105056 0.0000 BFGS: 9878 15:26:24 -2021.105055 0.0000 BFGS: 9879 15:26:25 -2021.105059 0.0000 BFGS: 9880 15:26:25 -2021.105056 0.0000 BFGS: 9881 15:26:25 -2021.105056 0.0000 BFGS: 9882 15:26:25 -2021.105055 0.0000 BFGS: 9883 15:26:25 -2021.105059 0.0000 BFGS: 9884 15:26:25 -2021.105056 0.0000 BFGS: 9885 15:26:25 -2021.105056 0.0000 BFGS: 9886 15:26:25 -2021.105059 0.0000 BFGS: 9887 15:26:25 -2021.105055 0.0000 BFGS: 9888 15:26:26 -2021.105056 0.0000 BFGS: 9889 15:26:26 -2021.105059 0.0000 BFGS: 9890 15:26:26 -2021.105056 0.0000 BFGS: 9891 15:26:26 -2021.105056 0.0000 BFGS: 9892 15:26:26 -2021.105055 0.0000 BFGS: 9893 15:26:26 -2021.105059 0.0000 BFGS: 9894 15:26:26 -2021.105056 0.0000 BFGS: 9895 15:26:26 -2021.105056 0.0000 BFGS: 9896 15:26:27 -2021.105057 0.0000 BFGS: 9897 15:26:27 -2021.105056 0.0000 BFGS: 9898 15:26:27 -2021.105056 0.0000 BFGS: 9899 15:26:27 -2021.105059 0.0000 BFGS: 9900 15:26:27 -2021.105056 0.0000 BFGS: 9901 15:26:27 -2021.105055 0.0000 BFGS: 9902 15:26:27 -2021.105056 0.0000 BFGS: 9903 15:26:27 -2021.105059 0.0000 BFGS: 9904 15:26:27 -2021.105056 0.0000 BFGS: 9905 15:26:28 -2021.105056 0.0000 BFGS: 9906 15:26:28 -2021.105057 0.0000 BFGS: 9907 15:26:28 -2021.105056 0.0000 BFGS: 9908 15:26:28 -2021.105056 0.0000 BFGS: 9909 15:26:28 -2021.105059 0.0000 BFGS: 9910 15:26:28 -2021.105056 0.0000 BFGS: 9911 15:26:28 -2021.105055 0.0000 BFGS: 9912 15:26:28 -2021.105056 0.0000 BFGS: 9913 15:26:29 -2021.105059 0.0000 BFGS: 9914 15:26:29 -2021.105056 0.0000 BFGS: 9915 15:26:29 -2021.105055 0.0000 BFGS: 9916 15:26:29 -2021.105059 0.0000 BFGS: 9917 15:26:29 -2021.105056 0.0000 BFGS: 9918 15:26:29 -2021.105056 0.0000 BFGS: 9919 15:26:29 -2021.105059 0.0000 BFGS: 9920 15:26:29 -2021.105055 0.0000 BFGS: 9921 15:26:30 -2021.105056 0.0000 BFGS: 9922 15:26:30 -2021.105056 0.0000 BFGS: 9923 15:26:30 -2021.105059 0.0000 BFGS: 9924 15:26:30 -2021.105056 0.0000 BFGS: 9925 15:26:30 -2021.105055 0.0000 BFGS: 9926 15:26:30 -2021.105059 0.0000 BFGS: 9927 15:26:30 -2021.105056 0.0000 BFGS: 9928 15:26:30 -2021.105056 0.0000 BFGS: 9929 15:26:30 -2021.105057 0.0000 BFGS: 9930 15:26:30 -2021.105056 0.0000 BFGS: 9931 15:26:31 -2021.105056 0.0000 BFGS: 9932 15:26:31 -2021.105056 0.0000 BFGS: 9933 15:26:31 -2021.105057 0.0000 BFGS: 9934 15:26:31 -2021.105056 0.0000 BFGS: 9935 15:26:31 -2021.105056 0.0000 BFGS: 9936 15:26:31 -2021.105059 0.0000 BFGS: 9937 15:26:31 -2021.105056 0.0000 BFGS: 9938 15:26:31 -2021.105055 0.0000 BFGS: 9939 15:26:31 -2021.105059 0.0000 BFGS: 9940 15:26:32 -2021.105056 0.0000 BFGS: 9941 15:26:32 -2021.105056 0.0000 BFGS: 9942 15:26:32 -2021.105056 0.0000 BFGS: 9943 15:26:32 -2021.105057 0.0000 BFGS: 9944 15:26:32 -2021.105056 0.0000 BFGS: 9945 15:26:32 -2021.105056 0.0000 BFGS: 9946 15:26:32 -2021.105059 0.0000 BFGS: 9947 15:26:32 -2021.105056 0.0000 BFGS: 9948 15:26:33 -2021.105055 0.0000 BFGS: 9949 15:26:33 -2021.105059 0.0000 BFGS: 9950 15:26:33 -2021.105056 0.0000 BFGS: 9951 15:26:33 -2021.105056 0.0000 BFGS: 9952 15:26:33 -2021.105055 0.0000 BFGS: 9953 15:26:33 -2021.105059 0.0000 BFGS: 9954 15:26:33 -2021.105056 0.0000 BFGS: 9955 15:26:33 -2021.105056 0.0000 BFGS: 9956 15:26:33 -2021.105059 0.0000 BFGS: 9957 15:26:34 -2021.105055 0.0000 BFGS: 9958 15:26:34 -2021.105056 0.0000 BFGS: 9959 15:26:34 -2021.105059 0.0000 BFGS: 9960 15:26:34 -2021.105056 0.0000 BFGS: 9961 15:26:34 -2021.105056 0.0000 BFGS: 9962 15:26:34 -2021.105055 0.0000 BFGS: 9963 15:26:34 -2021.105059 0.0000 BFGS: 9964 15:26:34 -2021.105056 0.0000 BFGS: 9965 15:26:35 -2021.105056 0.0000 BFGS: 9966 15:26:35 -2021.105057 0.0000 BFGS: 9967 15:26:35 -2021.105056 0.0000 BFGS: 9968 15:26:35 -2021.105056 0.0000 BFGS: 9969 15:26:35 -2021.105059 0.0000 BFGS: 9970 15:26:35 -2021.105056 0.0000 BFGS: 9971 15:26:35 -2021.105055 0.0000 BFGS: 9972 15:26:35 -2021.105056 0.0000 BFGS: 9973 15:26:36 -2021.105059 0.0000 BFGS: 9974 15:26:36 -2021.105056 0.0000 BFGS: 9975 15:26:36 -2021.105056 0.0000 BFGS: 9976 15:26:36 -2021.105057 0.0000 BFGS: 9977 15:26:36 -2021.105056 0.0000 BFGS: 9978 15:26:36 -2021.105056 0.0000 BFGS: 9979 15:26:36 -2021.105059 0.0000 BFGS: 9980 15:26:36 -2021.105056 0.0000 BFGS: 9981 15:26:36 -2021.105055 0.0000 BFGS: 9982 15:26:37 -2021.105056 0.0000 BFGS: 9983 15:26:37 -2021.105059 0.0000 BFGS: 9984 15:26:37 -2021.105056 0.0000 BFGS: 9985 15:26:37 -2021.105055 0.0000 BFGS: 9986 15:26:37 -2021.105059 0.0000 BFGS: 9987 15:26:37 -2021.105056 0.0000 BFGS: 9988 15:26:37 -2021.105056 0.0000 BFGS: 9989 15:26:37 -2021.105059 0.0000 BFGS: 9990 15:26:38 -2021.105055 0.0000 BFGS: 9991 15:26:38 -2021.105056 0.0000 BFGS: 9992 15:26:38 -2021.105056 0.0000 BFGS: 9993 15:26:38 -2021.105059 0.0000 BFGS: 9994 15:26:38 -2021.105056 0.0000 BFGS: 9995 15:26:38 -2021.105055 0.0000 BFGS: 9996 15:26:38 -2021.105059 0.0000 BFGS: 9997 15:26:38 -2021.105056 0.0000 BFGS: 9998 15:26:39 -2021.105056 0.0000 BFGS: 9999 15:26:39 -2021.105057 0.0000 BFGS: 10000 15:26:39 -2021.105056 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.308131225043017e-08 eV/Angstrom Maximum stress component: 1.0450580745016836e-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 = [[4.28961783e-01 0.00000000e+00 0.00000000e+00] [2.83432290e-14 4.28961783e-01 2.70457074e-31] [5.71038217e-01 5.71038217e-01 1.22451632e-16] [9.56284492e-02 3.33333333e-01 3.33333333e-01] [6.66666667e-01 7.62295116e-01 3.33333333e-01] [2.37704884e-01 9.04371551e-01 3.33333333e-01] [7.62295116e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.56284492e-02 6.66666667e-01] [9.04371551e-01 2.37704884e-01 6.66666667e-01] [5.71038217e-01 8.55698786e-31 0.00000000e+00] [2.94305651e-14 5.71038217e-01 1.22451632e-16] [4.28961783e-01 4.28961783e-01 3.06316398e-31] [2.37704884e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 9.04371551e-01 3.33333333e-01] [9.56284492e-02 7.62295116e-01 3.33333333e-01] [9.04371551e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 2.37704884e-01 6.66666667e-01] [7.62295116e-01 9.56284492e-02 6.66666667e-01] [2.87072343e-01 1.37609017e-31 0.00000000e+00] [7.53886397e-15 2.87072343e-01 2.71537174e-31] [7.12927657e-01 7.12927657e-01 1.22451632e-16] [9.53739010e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.20405676e-01 3.33333333e-01] [3.79594324e-01 4.62609905e-02 3.33333333e-01] [6.20405676e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.53739010e-01 6.66666667e-01] [4.62609905e-02 3.79594324e-01 6.66666667e-01] [7.12927657e-01 0.00000000e+00 0.00000000e+00] [1.89921381e-14 7.12927657e-01 1.22451632e-16] [2.87072343e-01 2.87072343e-01 1.08442053e-31] [3.79594324e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 4.62609905e-02 3.33333333e-01] [9.53739010e-01 6.20405676e-01 3.33333333e-01] [4.62609905e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 3.79594324e-01 6.66666667e-01] [6.20405676e-01 9.53739010e-01 6.66666667e-01] [2.27974756e-01 1.00000000e+00 5.00000000e-01] [4.88093116e-15 2.27974756e-01 5.00000000e-01] [7.72025244e-01 7.72025244e-01 5.00000000e-01] [8.94641423e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 5.61308089e-01 8.33333333e-01] [4.38691911e-01 1.05358577e-01 8.33333333e-01] [5.61308089e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 8.94641423e-01 1.66666667e-01] [1.05358577e-01 4.38691911e-01 1.66666667e-01] [7.72025244e-01 1.00000000e+00 5.00000000e-01] [2.74975231e-14 7.72025244e-01 5.00000000e-01] [2.27974756e-01 2.27974756e-01 5.00000000e-01] [4.38691911e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 1.05358577e-01 8.33333333e-01] [8.94641423e-01 5.61308089e-01 8.33333333e-01] [1.05358577e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 4.38691911e-01 1.66666667e-01] [5.61308089e-01 8.94641423e-01 1.66666667e-01] [5.04465102e-01 4.95534898e-01 6.94988365e-01] [5.04465102e-01 8.93020469e-03 6.94988365e-01] [9.91069795e-01 4.95534898e-01 6.94988365e-01] [4.95534898e-01 5.04465102e-01 3.05011635e-01] [8.93020469e-03 5.04465102e-01 3.05011635e-01] [4.95534898e-01 9.91069795e-01 3.05011635e-01] [1.71131769e-01 8.28868231e-01 2.83216980e-02] [1.71131769e-01 3.42263538e-01 2.83216980e-02] [6.57736462e-01 8.28868231e-01 2.83216980e-02] [1.62201564e-01 8.37798436e-01 6.38344969e-01] [6.75596871e-01 8.37798436e-01 6.38344969e-01] [1.62201564e-01 3.24403129e-01 6.38344969e-01] [8.37798436e-01 1.62201564e-01 3.61655031e-01] [8.37798436e-01 6.75596871e-01 3.61655031e-01] [3.24403129e-01 1.62201564e-01 3.61655031e-01] [8.28868231e-01 1.71131769e-01 9.71678302e-01] [3.42263538e-01 1.71131769e-01 9.71678302e-01] [8.28868231e-01 6.57736462e-01 9.71678302e-01] [6.80693306e-01 7.60140106e-01 5.54045678e-01] [2.39859894e-01 9.20553200e-01 5.54045678e-01] [7.94468002e-02 3.19306694e-01 5.54045678e-01] [7.60140106e-01 6.80693306e-01 4.45954322e-01] [9.20553200e-01 2.39859894e-01 4.45954322e-01] [3.19306694e-01 7.94468002e-02 4.45954322e-01] [3.47359973e-01 9.34734395e-02 8.87379011e-01] [9.06526561e-01 2.53886533e-01 8.87379011e-01] [7.46113467e-01 6.52640027e-01 8.87379011e-01] [4.26806773e-01 1.40266393e-02 7.79287655e-01] [5.87219866e-01 5.73193227e-01 7.79287655e-01] [9.85973361e-01 4.12780134e-01 7.79287655e-01] [1.40266393e-02 4.26806773e-01 2.20712345e-01] [5.73193227e-01 5.87219866e-01 2.20712345e-01] [4.12780134e-01 9.85973361e-01 2.20712345e-01] [9.34734395e-02 3.47359973e-01 1.12620989e-01] [2.53886533e-01 9.06526561e-01 1.12620989e-01] [6.52640027e-01 7.46113467e-01 1.12620989e-01] [3.19306694e-01 2.39859894e-01 4.45954322e-01] [7.60140106e-01 7.94468002e-02 4.45954322e-01] [9.20553200e-01 6.80693306e-01 4.45954322e-01] [2.39859894e-01 3.19306694e-01 5.54045678e-01] [7.94468002e-02 7.60140106e-01 5.54045678e-01] [6.80693306e-01 9.20553200e-01 5.54045678e-01] [9.85973361e-01 5.73193227e-01 7.79287655e-01] [4.26806773e-01 4.12780134e-01 7.79287655e-01] [5.87219866e-01 1.40266393e-02 7.79287655e-01] [9.06526561e-01 6.52640027e-01 8.87379011e-01] [7.46113467e-01 9.34734395e-02 8.87379011e-01] [3.47359973e-01 2.53886533e-01 8.87379011e-01] [6.52640027e-01 9.06526561e-01 1.12620989e-01] [9.34734395e-02 7.46113467e-01 1.12620989e-01] [2.53886533e-01 3.47359973e-01 1.12620989e-01] [5.73193227e-01 9.85973361e-01 2.20712345e-01] [4.12780134e-01 4.26806773e-01 2.20712345e-01] [1.40266393e-02 5.87219866e-01 2.20712345e-01]] cellpar = Cell([[18.378874317734244, -1.862965610908725e-18, -1.4858098339686896e-17], [-9.18943715886712, 15.91657205211926, -4.7528625333083674e-17], [-5.884111281425383e-18, 3.941275631011393e-15, 7.132412575963344]]) forces = [[ 4.30813123e-08 -1.87252435e-22 -2.10118716e-23] [-2.15406561e-08 3.73095108e-08 2.08656329e-23] [-2.15406561e-08 -3.73095108e-08 -4.18078478e-23] [ 4.30813123e-08 -4.36691616e-27 -6.29659580e-23] [-2.15406561e-08 3.73095108e-08 4.18426761e-23] [-2.15406561e-08 -3.73095108e-08 -1.03422829e-23] [ 4.30813123e-08 1.87243702e-22 -1.25897088e-22] [-2.15406561e-08 3.73095108e-08 6.28197194e-23] [-2.15406561e-08 -3.73095108e-08 2.11232819e-23] [-4.30813123e-08 -3.74491770e-22 -2.09422148e-23] [ 2.15406561e-08 -3.73095108e-08 -4.18426761e-23] [ 2.15406561e-08 3.73095108e-08 9.42504558e-23] [-4.30813123e-08 -5.61739839e-22 2.10118716e-23] [ 2.15406561e-08 -3.73095108e-08 -6.28197194e-23] [ 2.15406561e-08 3.73095108e-08 8.37619342e-23] [-4.30813123e-08 -1.87243702e-22 -4.19192580e-23] [ 2.15406561e-08 -3.73095108e-08 -2.08656329e-23] [ 2.15406561e-08 3.73095108e-08 6.27848910e-23] [-7.62680443e-11 4.09605227e-23 -8.39081112e-23] [ 3.81340221e-11 -6.60500638e-11 4.19542837e-23] [ 3.81340221e-11 6.60500638e-11 9.96406964e-23] [-7.62680443e-11 4.68120249e-23 -8.39081112e-23] [ 3.81340221e-11 -6.60500638e-11 1.25862457e-22] [ 3.81340221e-11 6.60500638e-11 4.19538275e-23] [-7.62680443e-11 3.51090206e-23 -1.25862198e-22] [ 3.81340221e-11 -6.60500638e-11 6.29313269e-23] [ 3.81340221e-11 6.60500638e-11 5.76866099e-23] [ 7.62680443e-11 -7.73087302e-30 -6.16576447e-29] [-3.81340221e-11 6.60500638e-11 4.19538892e-23] [-3.81340221e-11 -6.60500638e-11 -4.19538275e-23] [ 7.62680443e-11 5.85149441e-24 8.39081112e-23] [-3.81340221e-11 6.60500638e-11 -1.97232716e-28] [-3.81340221e-11 -6.60500638e-11 6.81756493e-23] [ 7.62680443e-11 1.46287476e-23 -4.19541481e-23] [-3.81340221e-11 6.60500638e-11 2.09768460e-23] [-3.81340221e-11 -6.60500638e-11 -7.86636532e-23] [-7.95426714e-10 3.51090935e-23 1.46839946e-22] [ 3.97713357e-10 -6.88859741e-10 6.29331866e-23] [ 3.97713357e-10 6.88859741e-10 -2.09797433e-23] [-7.95426714e-10 8.19211106e-23 6.43049630e-28] [ 3.97713357e-10 -6.88859741e-10 8.65323603e-23] [ 3.97713357e-10 6.88859741e-10 5.24399080e-23] [-7.95426714e-10 2.34060892e-23 -6.29304866e-23] [ 3.97713357e-10 -6.88859741e-10 8.65323603e-23] [ 3.97713357e-10 6.88859741e-10 -1.04912217e-23] [ 7.95426714e-10 3.51089322e-23 4.19534434e-23] [-3.97713357e-10 6.88859741e-10 -4.45782738e-23] [-3.97713357e-10 -6.88859741e-10 3.14682649e-23] [ 7.95426714e-10 -5.85151020e-23 2.09764002e-23] [-3.97713357e-10 6.88859741e-10 -6.29331866e-23] [-3.97713357e-10 -6.88859741e-10 1.25864959e-22] [ 7.95426714e-10 -8.06280400e-29 6.29304866e-23] [-3.97713357e-10 6.88859741e-10 -2.62418741e-24] [-3.97713357e-10 -6.88859741e-10 7.34223513e-23] [-1.54495005e-08 8.91977330e-09 4.32272682e-09] [ 1.94593856e-23 -1.78395466e-08 4.32272682e-09] [ 1.54495005e-08 8.91977330e-09 4.32272682e-09] [ 1.54495005e-08 -8.91977330e-09 -4.32272682e-09] [-1.54495005e-08 -8.91977330e-09 -4.32272682e-09] [-3.83278410e-23 1.78395466e-08 -4.32272682e-09] [-1.54495005e-08 8.91977330e-09 4.32272682e-09] [-1.30940079e-24 -1.78395466e-08 4.32272682e-09] [ 1.54495005e-08 8.91977330e-09 4.32272682e-09] [ 1.54495005e-08 -8.91977330e-09 -4.32272682e-09] [-1.54495005e-08 -8.91977330e-09 -4.32272682e-09] [-6.15706817e-24 1.78395466e-08 -4.32272682e-09] [-1.54495005e-08 8.91977330e-09 4.32272682e-09] [ 6.29192347e-24 -1.78395466e-08 4.32272682e-09] [ 1.54495005e-08 8.91977330e-09 4.32272682e-09] [ 1.54495005e-08 -8.91977330e-09 -4.32272682e-09] [-1.54495005e-08 -8.91977330e-09 -4.32272682e-09] [ 1.46117182e-23 1.78395466e-08 -4.32272682e-09] [ 5.65583771e-09 -1.41265145e-08 -7.14848632e-10] [ 9.40600158e-09 1.19613564e-08 -7.14848632e-10] [-1.50618393e-08 2.16515812e-09 -7.14848632e-10] [-1.50618393e-08 -2.16515812e-09 7.14848632e-10] [ 5.65583771e-09 1.41265145e-08 7.14848632e-10] [ 9.40600158e-09 -1.19613564e-08 7.14848632e-10] [ 5.65583771e-09 -1.41265145e-08 -7.14848632e-10] [ 9.40600158e-09 1.19613564e-08 -7.14848632e-10] [-1.50618393e-08 2.16515812e-09 -7.14848632e-10] [-1.50618393e-08 -2.16515812e-09 7.14848632e-10] [ 5.65583771e-09 1.41265145e-08 7.14848632e-10] [ 9.40600158e-09 -1.19613564e-08 7.14848632e-10] [ 5.65583771e-09 -1.41265145e-08 -7.14848632e-10] [ 9.40600158e-09 1.19613564e-08 -7.14848632e-10] [-1.50618393e-08 2.16515812e-09 -7.14848632e-10] [-1.50618393e-08 -2.16515812e-09 7.14848632e-10] [ 5.65583771e-09 1.41265145e-08 7.14848632e-10] [ 9.40600158e-09 -1.19613564e-08 7.14848632e-10] [-5.65583771e-09 1.41265145e-08 7.14848632e-10] [-9.40600158e-09 -1.19613564e-08 7.14848632e-10] [ 1.50618393e-08 -2.16515812e-09 7.14848632e-10] [ 1.50618393e-08 2.16515812e-09 -7.14848632e-10] [-5.65583771e-09 -1.41265145e-08 -7.14848632e-10] [-9.40600158e-09 1.19613564e-08 -7.14848632e-10] [-5.65583771e-09 1.41265145e-08 7.14848632e-10] [-9.40600158e-09 -1.19613564e-08 7.14848632e-10] [ 1.50618393e-08 -2.16515812e-09 7.14848632e-10] [ 1.50618393e-08 2.16515812e-09 -7.14848632e-10] [-5.65583771e-09 -1.41265145e-08 -7.14848632e-10] [-9.40600158e-09 1.19613564e-08 -7.14848632e-10] [-5.65583771e-09 1.41265145e-08 7.14848632e-10] [-9.40600158e-09 -1.19613564e-08 7.14848632e-10] [ 1.50618393e-08 -2.16515812e-09 7.14848632e-10] [ 1.50618393e-08 2.16515812e-09 -7.14848632e-10] [-5.65583771e-09 -1.41265145e-08 -7.14848632e-10] [-9.40600158e-09 1.19613564e-08 -7.14848632e-10]] stress = [-7.70389884e-10 -7.70389884e-10 1.04505807e-09 3.63977443e-25 -3.09609929e-25 3.88424035e-24] energy per atom = -18.713935706113503 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0