element(s): ['Al', 'Ca', 'O', 'Si'] AFLOW prototype label: A2B2C7D_tP24_113_e_e_cef_a Parameter names: ['a', 'c/a', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6759', '0.67560807', '0.82227926', '0.14425315', '0.97539775', '0.34465717', '0.51537681', '0.1452187', '0.3092328', '0.15110751', '0.093873907', '0.17757643'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.14425315 0.64425315 0.97539775] [0.34465717 0.84465717 0.51537681] [0. 0.5 0.82227926] [0.1452187 0.6452187 0.3092328 ] [0.15110751 0.09387391 0.17757643] [0. 0. 0. ]] spacegroup = 113 cell = [[7.6759, 0, 0], [0, 7.6759, 0], [0, 0, 5.1859]] ========================================= Step Time Energy fmax BFGS: 0 19:08:35 -307.389213 3.558105 BFGS: 1 19:08:35 -309.256443 2.073989 BFGS: 2 19:08:35 -309.987093 0.674457 BFGS: 3 19:08:35 -310.091765 0.317957 BFGS: 4 19:08:35 -310.112096 0.310837 BFGS: 5 19:08:35 -310.167561 0.388941 BFGS: 6 19:08:36 -310.199601 0.348217 BFGS: 7 19:08:36 -310.223884 0.294800 BFGS: 8 19:08:36 -310.231384 0.265154 BFGS: 9 19:08:36 -310.236576 0.235944 BFGS: 10 19:08:36 -310.243170 0.206269 BFGS: 11 19:08:36 -310.254280 0.180577 BFGS: 12 19:08:36 -310.261208 0.172333 BFGS: 13 19:08:36 -310.265124 0.173902 BFGS: 14 19:08:36 -310.268890 0.172654 BFGS: 15 19:08:36 -310.272866 0.159546 BFGS: 16 19:08:36 -310.277277 0.140913 BFGS: 17 19:08:36 -310.280900 0.166310 BFGS: 18 19:08:36 -310.284337 0.149393 BFGS: 19 19:08:36 -310.289241 0.121702 BFGS: 20 19:08:36 -310.293343 0.124377 BFGS: 21 19:08:36 -310.296304 0.071572 BFGS: 22 19:08:36 -310.299612 0.087295 BFGS: 23 19:08:36 -310.301179 0.073165 BFGS: 24 19:08:36 -310.303133 0.078781 BFGS: 25 19:08:36 -310.304598 0.065505 BFGS: 26 19:08:36 -310.306319 0.072044 BFGS: 27 19:08:36 -310.307166 0.062258 BFGS: 28 19:08:36 -310.307960 0.057823 BFGS: 29 19:08:36 -310.308662 0.047478 BFGS: 30 19:08:36 -310.309079 0.038189 BFGS: 31 19:08:36 -310.309340 0.035643 BFGS: 32 19:08:36 -310.309689 0.040027 BFGS: 33 19:08:36 -310.310261 0.060364 BFGS: 34 19:08:36 -310.310586 0.054417 BFGS: 35 19:08:37 -310.310854 0.024336 BFGS: 36 19:08:37 -310.310884 0.004552 BFGS: 37 19:08:37 -310.310894 0.001242 BFGS: 38 19:08:37 -310.310896 0.000566 BFGS: 39 19:08:37 -310.310892 0.000166 BFGS: 40 19:08:37 -310.310946 0.000164 BFGS: 41 19:08:37 -310.310905 0.000145 BFGS: 42 19:08:37 -310.310891 0.000103 BFGS: 43 19:08:37 -310.310892 0.000023 BFGS: 44 19:08:37 -310.310890 0.000014 BFGS: 45 19:08:37 -310.310892 0.000002 BFGS: 46 19:08:37 -310.310950 0.000052 BFGS: 47 19:08:37 -310.310889 0.000003 BFGS: 48 19:08:37 -310.310898 0.000002 BFGS: 49 19:08:37 -310.310892 0.000001 BFGS: 50 19:08:37 -310.310894 0.000001 BFGS: 51 19:08:37 -310.310889 0.000001 BFGS: 52 19:08:37 -310.310950 0.000050 BFGS: 53 19:08:38 -310.310953 0.000050 BFGS: 54 19:08:38 -310.310893 0.000028 BFGS: 55 19:08:38 -310.310896 0.000016 BFGS: 56 19:08:38 -310.310888 0.000007 BFGS: 57 19:08:38 -310.310892 0.000004 BFGS: 58 19:08:38 -310.310893 0.000002 BFGS: 59 19:08:38 -310.310952 0.000052 BFGS: 60 19:08:38 -310.310900 0.000013 BFGS: 61 19:08:38 -310.310899 0.000001 BFGS: 62 19:08:38 -310.310893 0.000001 BFGS: 63 19:08:38 -310.310895 0.000001 BFGS: 64 19:08:38 -310.310890 0.000001 BFGS: 65 19:08:38 -310.310895 0.000001 BFGS: 66 19:08:38 -310.310890 0.000001 BFGS: 67 19:08:38 -310.310886 0.000001 BFGS: 68 19:08:38 -310.310891 0.000001 BFGS: 69 19:08:38 -310.310892 0.000001 BFGS: 70 19:08:38 -310.310893 0.000001 BFGS: 71 19:08:39 -310.310887 0.000001 BFGS: 72 19:08:39 -310.310892 0.000001 BFGS: 73 19:08:39 -310.310893 0.000001 BFGS: 74 19:08:39 -310.310889 0.000001 BFGS: 75 19:08:39 -310.310886 0.000001 BFGS: 76 19:08:39 -310.310949 0.000051 BFGS: 77 19:08:39 -310.310890 0.000004 BFGS: 78 19:08:39 -310.310891 0.000001 BFGS: 79 19:08:39 -310.310892 0.000001 BFGS: 80 19:08:39 -310.310891 0.000001 BFGS: 81 19:08:39 -310.310890 0.000001 BFGS: 82 19:08:39 -310.310953 0.000050 BFGS: 83 19:08:39 -310.310891 0.000002 BFGS: 84 19:08:39 -310.310891 0.000001 BFGS: 85 19:08:39 -310.310896 0.000001 BFGS: 86 19:08:39 -310.310889 0.000001 BFGS: 87 19:08:39 -310.310889 0.000001 BFGS: 88 19:08:39 -310.310889 0.000001 BFGS: 89 19:08:40 -310.310888 0.000001 BFGS: 90 19:08:40 -310.310895 0.000001 BFGS: 91 19:08:40 -310.310892 0.000001 BFGS: 92 19:08:40 -310.310891 0.000001 BFGS: 93 19:08:40 -310.310887 0.000001 BFGS: 94 19:08:40 -310.310954 0.000050 BFGS: 95 19:08:40 -310.310893 0.000002 BFGS: 96 19:08:40 -310.310895 0.000001 BFGS: 97 19:08:40 -310.310893 0.000001 BFGS: 98 19:08:40 -310.310894 0.000001 BFGS: 99 19:08:40 -310.310891 0.000001 BFGS: 100 19:08:40 -310.310890 0.000001 BFGS: 101 19:08:40 -310.310894 0.000001 BFGS: 102 19:08:40 -310.310892 0.000001 BFGS: 103 19:08:40 -310.310890 0.000001 BFGS: 104 19:08:40 -310.310889 0.000001 BFGS: 105 19:08:40 -310.310897 0.000001 BFGS: 106 19:08:40 -310.310891 0.000001 BFGS: 107 19:08:40 -310.310891 0.000001 BFGS: 108 19:08:41 -310.310889 0.000001 BFGS: 109 19:08:41 -310.310891 0.000001 BFGS: 110 19:08:41 -310.310889 0.000001 BFGS: 111 19:08:41 -310.310896 0.000001 BFGS: 112 19:08:41 -310.310890 0.000001 BFGS: 113 19:08:41 -310.310889 0.000001 BFGS: 114 19:08:41 -310.310889 0.000001 BFGS: 115 19:08:41 -310.310896 0.000001 BFGS: 116 19:08:41 -310.310892 0.000001 BFGS: 117 19:08:41 -310.310890 0.000001 BFGS: 118 19:08:41 -310.310891 0.000001 BFGS: 119 19:08:41 -310.310889 0.000001 BFGS: 120 19:08:41 -310.310949 0.000050 BFGS: 121 19:08:41 -310.310961 0.000049 BFGS: 122 19:08:41 -310.310898 0.000009 BFGS: 123 19:08:41 -310.310901 0.000007 BFGS: 124 19:08:41 -310.310894 0.000004 BFGS: 125 19:08:42 -310.310893 0.000003 BFGS: 126 19:08:42 -310.310891 0.000002 BFGS: 127 19:08:42 -310.310896 0.000002 BFGS: 128 19:08:42 -310.310893 0.000001 BFGS: 129 19:08:42 -310.310894 0.000001 BFGS: 130 19:08:42 -310.310893 0.000001 BFGS: 131 19:08:42 -310.310894 0.000001 BFGS: 132 19:08:42 -310.310893 0.000001 BFGS: 133 19:08:42 -310.310894 0.000001 BFGS: 134 19:08:42 -310.310892 0.000001 BFGS: 135 19:08:42 -310.310892 0.000001 BFGS: 136 19:08:42 -310.310952 0.000050 BFGS: 137 19:08:42 -310.310901 0.000002 BFGS: 138 19:08:42 -310.310891 0.000003 BFGS: 139 19:08:43 -310.310893 0.000001 BFGS: 140 19:08:43 -310.310892 0.000001 BFGS: 141 19:08:43 -310.310894 0.000001 BFGS: 142 19:08:43 -310.310888 0.000001 BFGS: 143 19:08:43 -310.310889 0.000001 BFGS: 144 19:08:43 -310.310892 0.000001 BFGS: 145 19:08:43 -310.310890 0.000001 BFGS: 146 19:08:43 -310.310894 0.000001 BFGS: 147 19:08:43 -310.310889 0.000001 BFGS: 148 19:08:43 -310.310890 0.000001 BFGS: 149 19:08:43 -310.310953 0.000050 BFGS: 150 19:08:43 -310.310897 0.000002 BFGS: 151 19:08:43 -310.310892 0.000002 BFGS: 152 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-310.310896 0.000005 BFGS: 9933 19:49:59 -310.310953 0.000046 BFGS: 9934 19:50:00 -310.310894 0.000005 BFGS: 9935 19:50:00 -310.310895 0.000005 BFGS: 9936 19:50:00 -310.310952 0.000046 BFGS: 9937 19:50:00 -310.310894 0.000005 BFGS: 9938 19:50:00 -310.310953 0.000046 BFGS: 9939 19:50:00 -310.310895 0.000005 BFGS: 9940 19:50:00 -310.310895 0.000005 BFGS: 9941 19:50:00 -310.310894 0.000005 BFGS: 9942 19:50:00 -310.310895 0.000005 BFGS: 9943 19:50:00 -310.310896 0.000005 BFGS: 9944 19:50:00 -310.310953 0.000046 BFGS: 9945 19:50:00 -310.310894 0.000005 BFGS: 9946 19:50:00 -310.310895 0.000005 BFGS: 9947 19:50:00 -310.310894 0.000005 BFGS: 9948 19:50:00 -310.310896 0.000005 BFGS: 9949 19:50:00 -310.310897 0.000005 BFGS: 9950 19:50:00 -310.310895 0.000005 BFGS: 9951 19:50:00 -310.310895 0.000005 BFGS: 9952 19:50:00 -310.310895 0.000005 BFGS: 9953 19:50:00 -310.310895 0.000005 BFGS: 9954 19:50:00 -310.310895 0.000005 BFGS: 9955 19:50:00 -310.310895 0.000005 BFGS: 9956 19:50:00 -310.310895 0.000005 BFGS: 9957 19:50:00 -310.310895 0.000005 BFGS: 9958 19:50:00 -310.310895 0.000005 BFGS: 9959 19:50:00 -310.310895 0.000005 BFGS: 9960 19:50:00 -310.310954 0.000046 BFGS: 9961 19:50:00 -310.310896 0.000005 BFGS: 9962 19:50:00 -310.310894 0.000005 BFGS: 9963 19:50:00 -310.310895 0.000005 BFGS: 9964 19:50:00 -310.310896 0.000005 BFGS: 9965 19:50:00 -310.310895 0.000005 BFGS: 9966 19:50:00 -310.310894 0.000005 BFGS: 9967 19:50:00 -310.310897 0.000005 BFGS: 9968 19:50:00 -310.310895 0.000005 BFGS: 9969 19:50:00 -310.310895 0.000005 BFGS: 9970 19:50:00 -310.310954 0.000046 BFGS: 9971 19:50:00 -310.310953 0.000046 BFGS: 9972 19:50:00 -310.310894 0.000005 BFGS: 9973 19:50:00 -310.310953 0.000046 BFGS: 9974 19:50:00 -310.310894 0.000005 BFGS: 9975 19:50:00 -310.310895 0.000005 BFGS: 9976 19:50:00 -310.310895 0.000005 BFGS: 9977 19:50:00 -310.310895 0.000005 BFGS: 9978 19:50:00 -310.310894 0.000005 BFGS: 9979 19:50:00 -310.310896 0.000005 BFGS: 9980 19:50:00 -310.310896 0.000005 BFGS: 9981 19:50:00 -310.310896 0.000005 BFGS: 9982 19:50:00 -310.310895 0.000005 BFGS: 9983 19:50:00 -310.310895 0.000005 BFGS: 9984 19:50:00 -310.310895 0.000005 BFGS: 9985 19:50:00 -310.310895 0.000005 BFGS: 9986 19:50:00 -310.310895 0.000005 BFGS: 9987 19:50:00 -310.310895 0.000005 BFGS: 9988 19:50:01 -310.310895 0.000005 BFGS: 9989 19:50:01 -310.310896 0.000005 BFGS: 9990 19:50:01 -310.310895 0.000005 BFGS: 9991 19:50:01 -310.310895 0.000005 BFGS: 9992 19:50:01 -310.310895 0.000005 BFGS: 9993 19:50:01 -310.310896 0.000005 BFGS: 9994 19:50:01 -310.310895 0.000005 BFGS: 9995 19:50:01 -310.310894 0.000005 BFGS: 9996 19:50:01 -310.310955 0.000046 BFGS: 9997 19:50:01 -310.310895 0.000005 BFGS: 9998 19:50:01 -310.310895 0.000005 BFGS: 9999 19:50:01 -310.310894 0.000005 BFGS: 10000 19:50:01 -310.310954 0.000046 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.705848889964181e-05 eV/Angstrom Maximum stress component: 8.392357707196496e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[1.44813403e-01 6.44813403e-01 9.45832887e-01] [8.55186597e-01 3.55186597e-01 9.45832887e-01] [6.44813403e-01 8.55186597e-01 5.41671133e-02] [3.55186597e-01 1.44813403e-01 5.41671133e-02] [3.45436991e-01 8.45436991e-01 5.22765781e-01] [6.54563009e-01 1.54563009e-01 5.22765781e-01] [8.45436991e-01 6.54563009e-01 4.77234219e-01] [1.54563009e-01 3.45436991e-01 4.77234219e-01] [1.00000000e+00 5.00000000e-01 8.30372372e-01] [5.00000000e-01 0.00000000e+00 1.69627628e-01] [1.48731587e-01 6.48731587e-01 2.77837259e-01] [8.51268413e-01 3.51268413e-01 2.77837259e-01] [6.48731587e-01 8.51268413e-01 7.22162741e-01] [3.51268413e-01 1.48731587e-01 7.22162741e-01] [1.52661856e-01 8.87425673e-02 1.69956274e-01] [8.47338144e-01 9.11257433e-01 1.69956274e-01] [8.87425673e-02 8.47338144e-01 8.30043726e-01] [9.11257433e-01 1.52661856e-01 8.30043726e-01] [3.47338144e-01 5.88742567e-01 8.30043726e-01] [6.52661856e-01 4.11257433e-01 8.30043726e-01] [4.11257433e-01 3.47338144e-01 1.69956274e-01] [5.88742567e-01 6.52661856e-01 1.69956274e-01] [1.00000000e+00 8.78224054e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 3.81686113e-35]] cellpar = Cell([[7.688615217603752, 2.0959785948521327e-38, -7.075407846230538e-38], [-5.672755462065144e-36, 7.688615217603751, 1.6427063022775477e-18], [1.8252046375485135e-40, 1.13929001011716e-18, 5.045847568521052]]) forces = [[-6.34842421e-07 -6.34842421e-07 2.92317775e-05] [ 6.34842421e-07 6.34842421e-07 2.92317775e-05] [-6.34842421e-07 6.34842421e-07 -2.92317775e-05] [ 6.34842421e-07 -6.34842421e-07 -2.92317775e-05] [ 6.02544295e-07 6.02544295e-07 1.84388536e-05] [-6.02544295e-07 -6.02544295e-07 1.84388536e-05] [ 6.02544295e-07 -6.02544295e-07 -1.84388536e-05] [-6.02544295e-07 6.02544295e-07 -1.84388536e-05] [-1.70221892e-45 -1.06252251e-23 -4.70584889e-05] [ 7.58155995e-30 1.06252312e-23 4.70584889e-05] [ 2.98652205e-06 2.98652205e-06 4.38682999e-05] [-2.98652205e-06 -2.98652205e-06 4.38682999e-05] [ 2.98652205e-06 -2.98652205e-06 -4.38682999e-05] [-2.98652205e-06 2.98652205e-06 -4.38682999e-05] [ 1.99347685e-06 -4.14252063e-06 4.24350671e-05] [-1.99347685e-06 4.14252063e-06 4.24350671e-05] [-4.14252063e-06 -1.99347685e-06 -4.24350671e-05] [ 4.14252063e-06 1.99347685e-06 -4.24350671e-05] [-1.99347685e-06 -4.14252063e-06 -4.24350671e-05] [ 1.99347685e-06 4.14252063e-06 -4.24350671e-05] [ 4.14252063e-06 -1.99347685e-06 4.24350671e-05] [-4.14252063e-06 1.99347685e-06 4.24350671e-05] [-8.95003002e-66 1.21304959e-29 2.59173356e-48] [ 8.95003002e-66 -1.21304959e-29 -2.59173356e-48]] stress = [-6.65958330e-08 -6.65958330e-08 -8.39235771e-07 8.94926451e-25 -1.06658192e-47 -1.09538322e-59] energy per atom = -12.929623080202225 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0