element(s): ['Al', 'O'] AFLOW prototype label: A2B3_mC20_12_2i_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9225', '0.24655903', '0.99797022', '152.4512', '0.29419729', '0.20388809', '0.65906542', '0.3169181', '0.051302439', '0.89070315', '0.23811337', '0.74311365', '0.3937345', '0.5672471'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'O', 'O', 'O'] representative atom coordinates = [[0.29419729 0. 0.20388809] [0.65906542 0. 0.3169181 ] [0.05130244 0. 0.89070315] [0.23811337 0. 0.74311365] [0.3937345 0. 0.5672471 ]] spacegroup = 12 cell = [[11.9225, 0, 0], [0, 2.9396, 0], [-10.54923779549, 0, 5.5030105237228]] ========================================= Step Time Energy fmax BFGS: 0 17:56:48 -261.055061 1.702651 BFGS: 1 17:56:49 -261.407722 0.800434 BFGS: 2 17:56:49 -261.550802 0.544832 BFGS: 3 17:56:50 -261.595037 0.479916 BFGS: 4 17:56:50 -261.685926 0.407505 BFGS: 5 17:56:51 -261.709350 0.334961 BFGS: 6 17:56:51 -261.734149 0.248760 BFGS: 7 17:56:51 -261.758953 0.370902 BFGS: 8 17:56:51 -261.786777 0.357486 BFGS: 9 17:56:52 -261.804945 0.215030 BFGS: 10 17:56:52 -261.816922 0.158758 BFGS: 11 17:56:52 -261.822438 0.133393 BFGS: 12 17:56:52 -261.828553 0.123391 BFGS: 13 17:56:53 -261.832943 0.111747 BFGS: 14 17:56:53 -261.836229 0.101691 BFGS: 15 17:56:53 -261.838826 0.104097 BFGS: 16 17:56:53 -261.841045 0.106297 BFGS: 17 17:56:54 -261.843264 0.106681 BFGS: 18 17:56:54 -261.845868 0.105772 BFGS: 19 17:56:55 -261.848819 0.106142 BFGS: 20 17:56:55 -261.851307 0.131731 BFGS: 21 17:56:56 -261.857143 0.156500 BFGS: 22 17:56:56 -261.863745 0.172034 BFGS: 23 17:56:57 -261.869701 0.217551 BFGS: 24 17:56:57 -261.876148 0.240550 BFGS: 25 17:56:58 -261.882297 0.244927 BFGS: 26 17:56:58 -261.890944 0.233955 BFGS: 27 17:56:59 -261.897836 0.209461 BFGS: 28 17:56:59 -261.905297 0.173249 BFGS: 29 17:57:00 -261.908867 0.126359 BFGS: 30 17:57:01 -261.911618 0.105419 BFGS: 31 17:57:01 -261.913315 0.127963 BFGS: 32 17:57:02 -261.916614 0.138348 BFGS: 33 17:57:03 -261.920855 0.147589 BFGS: 34 17:57:03 -261.923066 0.144852 BFGS: 35 17:57:04 -261.926840 0.142575 BFGS: 36 17:57:05 -261.933482 0.178213 BFGS: 37 17:57:05 -261.942210 0.222988 BFGS: 38 17:57:06 -261.946996 0.254229 BFGS: 39 17:57:07 -261.954320 0.280195 BFGS: 40 17:57:08 -261.962365 0.300299 BFGS: 41 17:57:08 -261.970301 0.318346 BFGS: 42 17:57:09 -261.978113 0.333510 BFGS: 43 17:57:09 -261.986401 0.343597 BFGS: 44 17:57:10 -261.992743 0.350510 BFGS: 45 17:57:11 -262.001063 0.349631 BFGS: 46 17:57:11 -262.010412 0.345582 BFGS: 47 17:57:11 -262.019058 0.329282 BFGS: 48 17:57:11 -262.027656 0.309376 BFGS: 49 17:57:11 -262.035546 0.306592 BFGS: 50 17:57:12 -262.044042 0.289570 BFGS: 51 17:57:12 -262.050169 0.279753 BFGS: 52 17:57:12 -262.057543 0.255908 BFGS: 53 17:57:12 -262.064975 0.275081 BFGS: 54 17:57:12 -262.073213 0.276922 BFGS: 55 17:57:12 -262.083485 0.261256 BFGS: 56 17:57:12 -262.096301 0.295711 BFGS: 57 17:57:12 -262.104367 0.314515 BFGS: 58 17:57:12 -262.114423 0.313062 BFGS: 59 17:57:12 -262.122699 0.305021 BFGS: 60 17:57:12 -262.131959 0.293923 BFGS: 61 17:57:12 -262.140942 0.281448 BFGS: 62 17:57:12 -262.150537 0.268583 BFGS: 63 17:57:12 -262.160215 0.255354 BFGS: 64 17:57:12 -262.169046 0.242200 BFGS: 65 17:57:12 -262.178229 0.229501 BFGS: 66 17:57:12 -262.187032 0.216825 BFGS: 67 17:57:13 -262.196183 0.204568 BFGS: 68 17:57:13 -262.207260 0.192407 BFGS: 69 17:57:13 -262.215687 0.180644 BFGS: 70 17:57:13 -262.224494 0.172664 BFGS: 71 17:57:13 -262.233213 0.166373 BFGS: 72 17:57:13 -262.238814 0.161090 BFGS: 73 17:57:13 -262.247117 0.163396 BFGS: 74 17:57:13 -262.254662 0.165312 BFGS: 75 17:57:14 -262.260276 0.165317 BFGS: 76 17:57:14 -262.266808 0.165982 BFGS: 77 17:57:15 -262.273830 0.164025 BFGS: 78 17:57:16 -262.281207 0.163340 BFGS: 79 17:57:16 -262.286947 0.159550 BFGS: 80 17:57:17 -262.293640 0.157245 BFGS: 81 17:57:17 -262.299451 0.152411 BFGS: 82 17:57:18 -262.304571 0.148278 BFGS: 83 17:57:18 -262.309485 0.142440 BFGS: 84 17:57:19 -262.314657 0.136805 BFGS: 85 17:57:19 -262.318501 0.129908 BFGS: 86 17:57:19 -262.322873 0.122948 BFGS: 87 17:57:19 -262.326567 0.115093 BFGS: 88 17:57:20 -262.330154 0.106928 BFGS: 89 17:57:20 -262.333252 0.097954 BFGS: 90 17:57:20 -262.335050 0.088585 BFGS: 91 17:57:20 -262.335195 0.078460 BFGS: 92 17:57:20 -262.337174 0.068346 BFGS: 93 17:57:20 -262.336018 0.057365 BFGS: 94 17:57:20 -262.337326 0.046074 BFGS: 95 17:57:20 -262.338190 0.039548 BFGS: 96 17:57:20 -262.337977 0.030967 BFGS: 97 17:57:21 -262.338130 0.024985 BFGS: 98 17:57:21 -262.338319 0.016990 BFGS: 99 17:57:21 -262.338549 0.020013 BFGS: 100 17:57:21 -262.338588 0.019885 BFGS: 101 17:57:22 -262.338790 0.020290 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BFGS: 202 17:58:22 -262.338674 0.000000 BFGS: 203 17:58:23 -262.338660 0.000009 BFGS: 204 17:58:23 -262.338673 0.000001 BFGS: 205 17:58:24 -262.338672 0.000000 BFGS: 206 17:58:25 -262.338675 0.000001 BFGS: 207 17:58:25 -262.338669 0.000000 BFGS: 208 17:58:26 -262.338675 0.000000 BFGS: 209 17:58:26 -262.338674 0.000000 BFGS: 210 17:58:27 -262.338673 0.000000 BFGS: 211 17:58:27 -262.338672 0.000001 BFGS: 212 17:58:28 -262.338672 0.000000 BFGS: 213 17:58:29 -262.338674 0.000000 BFGS: 214 17:58:30 -262.338671 0.000000 BFGS: 215 17:58:31 -262.338674 0.000001 BFGS: 216 17:58:31 -262.338673 0.000000 BFGS: 217 17:58:32 -262.338673 0.000000 BFGS: 218 17:58:32 -262.338662 0.000009 BFGS: 219 17:58:32 -262.338672 0.000000 BFGS: 220 17:58:32 -262.338673 0.000000 BFGS: 221 17:58:32 -262.338670 0.000000 BFGS: 222 17:58:32 -262.338675 0.000001 BFGS: 223 17:58:32 -262.338671 0.000000 BFGS: 224 17:58:32 -262.338674 0.000000 BFGS: 225 17:58:32 -262.338673 0.000000 BFGS: 226 17:58:33 -262.338674 0.000000 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0.000002 BFGS: 9908 18:19:54 -262.338670 0.000001 BFGS: 9909 18:19:54 -262.338671 0.000001 BFGS: 9910 18:19:54 -262.338670 0.000001 BFGS: 9911 18:19:54 -262.338676 0.000002 BFGS: 9912 18:19:54 -262.338670 0.000001 BFGS: 9913 18:19:54 -262.338671 0.000001 BFGS: 9914 18:19:54 -262.338658 0.000008 BFGS: 9915 18:19:54 -262.338676 0.000002 BFGS: 9916 18:19:54 -262.338671 0.000001 BFGS: 9917 18:19:54 -262.338671 0.000001 BFGS: 9918 18:19:54 -262.338671 0.000001 BFGS: 9919 18:19:54 -262.338670 0.000001 BFGS: 9920 18:19:54 -262.338671 0.000001 BFGS: 9921 18:19:54 -262.338671 0.000001 BFGS: 9922 18:19:54 -262.338656 0.000008 BFGS: 9923 18:19:54 -262.338671 0.000001 BFGS: 9924 18:19:54 -262.338675 0.000002 BFGS: 9925 18:19:54 -262.338671 0.000001 BFGS: 9926 18:19:54 -262.338671 0.000001 BFGS: 9927 18:19:54 -262.338670 0.000001 BFGS: 9928 18:19:54 -262.338671 0.000001 BFGS: 9929 18:19:54 -262.338671 0.000001 BFGS: 9930 18:19:54 -262.338667 0.000001 BFGS: 9931 18:19:54 -262.338671 0.000001 BFGS: 9932 18:19:54 -262.338659 0.000008 BFGS: 9933 18:19:54 -262.338671 0.000001 BFGS: 9934 18:19:54 -262.338671 0.000001 BFGS: 9935 18:19:54 -262.338672 0.000001 BFGS: 9936 18:19:54 -262.338670 0.000001 BFGS: 9937 18:19:54 -262.338670 0.000001 BFGS: 9938 18:19:54 -262.338671 0.000001 BFGS: 9939 18:19:54 -262.338655 0.000008 BFGS: 9940 18:19:54 -262.338673 0.000001 BFGS: 9941 18:19:54 -262.338672 0.000001 BFGS: 9942 18:19:55 -262.338671 0.000001 BFGS: 9943 18:19:55 -262.338669 0.000001 BFGS: 9944 18:19:55 -262.338671 0.000001 BFGS: 9945 18:19:55 -262.338670 0.000001 BFGS: 9946 18:19:55 -262.338671 0.000001 BFGS: 9947 18:19:55 -262.338669 0.000001 BFGS: 9948 18:19:55 -262.338671 0.000001 BFGS: 9949 18:19:55 -262.338658 0.000008 BFGS: 9950 18:19:55 -262.338672 0.000001 BFGS: 9951 18:19:55 -262.338657 0.000008 BFGS: 9952 18:19:55 -262.338671 0.000001 BFGS: 9953 18:19:55 -262.338662 0.000008 BFGS: 9954 18:19:55 -262.338671 0.000001 BFGS: 9955 18:19:55 -262.338663 0.000007 BFGS: 9956 18:19:55 -262.338674 0.000002 BFGS: 9957 18:19:55 -262.338677 0.000002 BFGS: 9958 18:19:55 -262.338670 0.000002 BFGS: 9959 18:19:55 -262.338671 0.000001 BFGS: 9960 18:19:55 -262.338670 0.000001 BFGS: 9961 18:19:55 -262.338671 0.000001 BFGS: 9962 18:19:55 -262.338670 0.000001 BFGS: 9963 18:19:55 -262.338660 0.000008 BFGS: 9964 18:19:55 -262.338676 0.000002 BFGS: 9965 18:19:55 -262.338670 0.000001 BFGS: 9966 18:19:55 -262.338673 0.000001 BFGS: 9967 18:19:55 -262.338670 0.000001 BFGS: 9968 18:19:55 -262.338676 0.000002 BFGS: 9969 18:19:55 -262.338670 0.000001 BFGS: 9970 18:19:55 -262.338672 0.000001 BFGS: 9971 18:19:55 -262.338671 0.000001 BFGS: 9972 18:19:55 -262.338670 0.000001 BFGS: 9973 18:19:55 -262.338671 0.000001 BFGS: 9974 18:19:55 -262.338670 0.000001 BFGS: 9975 18:19:55 -262.338659 0.000008 BFGS: 9976 18:19:55 -262.338670 0.000001 BFGS: 9977 18:19:55 -262.338671 0.000001 BFGS: 9978 18:19:55 -262.338671 0.000001 BFGS: 9979 18:19:55 -262.338656 0.000008 BFGS: 9980 18:19:55 -262.338673 0.000002 BFGS: 9981 18:19:55 -262.338672 0.000001 BFGS: 9982 18:19:55 -262.338670 0.000001 BFGS: 9983 18:19:55 -262.338670 0.000001 BFGS: 9984 18:19:55 -262.338671 0.000001 BFGS: 9985 18:19:55 -262.338672 0.000001 BFGS: 9986 18:19:55 -262.338670 0.000001 BFGS: 9987 18:19:55 -262.338668 0.000001 BFGS: 9988 18:19:55 -262.338661 0.000008 BFGS: 9989 18:19:55 -262.338669 0.000001 BFGS: 9990 18:19:55 -262.338671 0.000001 BFGS: 9991 18:19:55 -262.338672 0.000001 BFGS: 9992 18:19:55 -262.338659 0.000008 BFGS: 9993 18:19:55 -262.338659 0.000008 BFGS: 9994 18:19:55 -262.338661 0.000008 BFGS: 9995 18:19:55 -262.338677 0.000002 BFGS: 9996 18:19:55 -262.338662 0.000008 BFGS: 9997 18:19:55 -262.338664 0.000007 BFGS: 9998 18:19:55 -262.338667 0.000007 BFGS: 9999 18:19:55 -262.338671 0.000002 BFGS: 10000 18:19:55 -262.338664 0.000007 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.54552309189991e-06 eV/Angstrom Maximum stress component: 6.496550942415202e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.98586895e-01 3.73286921e-33 2.29197185e-01] [7.01413105e-01 8.80120456e-33 7.70802815e-01] [7.98586895e-01 5.00000000e-01 2.29197185e-01] [2.01413105e-01 5.00000000e-01 7.70802815e-01] [5.43248477e-01 1.32742116e-32 2.02617678e-01] [4.56751523e-01 1.75380493e-32 7.97382322e-01] [4.32484773e-02 5.00000000e-01 2.02617678e-01] [9.56751523e-01 5.00000000e-01 7.97382322e-01] [8.51258991e-02 0.00000000e+00 9.49898121e-01] [9.14874101e-01 0.00000000e+00 5.01018787e-02] [5.85125899e-01 5.00000000e-01 9.49898121e-01] [4.14874101e-01 5.00000000e-01 5.01018787e-02] [2.49672182e-01 1.28236929e-32 7.33348526e-01] [7.50327818e-01 0.00000000e+00 2.66651474e-01] [7.49672182e-01 5.00000000e-01 7.33348526e-01] [2.50327818e-01 5.00000000e-01 2.66651474e-01] [4.82787356e-01 6.16245219e-33 6.73718519e-01] [5.17212644e-01 0.00000000e+00 3.26281481e-01] [9.82787356e-01 5.00000000e-01 6.73718519e-01] [1.72126437e-02 5.00000000e-01 3.26281481e-01]] cellpar = Cell([[11.233000592301563, 5.7358888978781275e-18, 0.4810749418392593], [1.4443139568671788e-18, 2.9924417526568394, 1.4807276820462144e-18], [-9.706500273815749, -5.379186706270299e-18, 5.988950868951354]]) forces = [[-4.54552309e-06 -2.41097158e-24 1.16721714e-06] [ 4.54552309e-06 2.41097158e-24 -1.16721714e-06] [-4.54552309e-06 -2.41097158e-24 1.16721714e-06] [ 4.54552309e-06 2.41097158e-24 -1.16721714e-06] [-4.02476993e-06 -2.07129944e-24 7.21041831e-08] [ 4.02476993e-06 2.07129944e-24 -7.21041831e-08] [-4.02476993e-06 -2.07129944e-24 7.21041831e-08] [ 4.02476993e-06 2.07129944e-24 -7.21041831e-08] [ 9.27063643e-08 -1.11564370e-26 8.90120452e-07] [-9.27063643e-08 1.11564370e-26 -8.90120452e-07] [ 9.27063643e-08 -1.11564370e-26 8.90120452e-07] [-9.27063643e-08 1.11564370e-26 -8.90120452e-07] [ 1.05122942e-07 7.17750225e-26 -2.69641416e-07] [-1.05122942e-07 -7.17750225e-26 2.69641416e-07] [ 1.05122942e-07 7.17750225e-26 -2.69641416e-07] [-1.05122942e-07 -7.17750225e-26 2.69641416e-07] [ 1.20936521e-06 7.20421748e-25 -1.50683792e-06] [-1.20936521e-06 -7.20421748e-25 1.50683792e-06] [ 1.20936521e-06 7.20421748e-25 -1.50683792e-06] [-1.20936521e-06 -7.20421748e-25 1.50683792e-06]] stress = [-2.84596491e-07 -6.49655094e-07 -1.24931808e-07 4.12404307e-26 -1.30251887e-07 1.13744252e-25] energy per atom = -13.116933185207714 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0