element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_cehi_gh Parameter names: ['a', 'c/a', 'z2', 'x3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8543', '3.5067033', '0.93502464', '0.30773432', '0.5352604', '0.60301947', '0.046512373', '0.94304335', '0.3287433', '0.031106113', '0.41853463'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0. 0.06002464] [0. 0.2852604 0.72801947] [0.3287433 0.78110611 0.54353463] [0.30773432 0.30773432 0. ] [0. 0.79651237 0.06804335]] spacegroup = 141 cell = [[7.8543, 0, 0], [0, 7.8543, 0], [0, 0, 27.5427]] ========================================= Step Time Energy fmax BFGS: 0 17:39:37 -1850.415858 2.084596 BFGS: 1 17:39:37 -1852.391234 1.323483 BFGS: 2 17:39:37 -1853.749463 0.711179 BFGS: 3 17:39:38 -1853.992954 0.510295 BFGS: 4 17:39:39 -1854.082752 0.327542 BFGS: 5 17:39:40 -1854.147068 0.251890 BFGS: 6 17:39:41 -1854.185993 0.196044 BFGS: 7 17:39:41 -1854.206123 0.124678 BFGS: 8 17:39:41 -1854.217274 0.120544 BFGS: 9 17:39:42 -1854.225213 0.081728 BFGS: 10 17:39:42 -1854.229719 0.066133 BFGS: 11 17:39:42 -1854.232555 0.064983 BFGS: 12 17:39:43 -1854.235161 0.047309 BFGS: 13 17:39:43 -1854.236546 0.042013 BFGS: 14 17:39:43 -1854.237021 0.039465 BFGS: 15 17:39:44 -1854.237203 0.037264 BFGS: 16 17:39:45 -1854.237331 0.036340 BFGS: 17 17:39:45 -1854.237650 0.035369 BFGS: 18 17:39:46 -1854.238558 0.053174 BFGS: 19 17:39:47 -1854.240074 0.071878 BFGS: 20 17:39:48 -1854.241703 0.064413 BFGS: 21 17:39:48 -1854.242796 0.030023 BFGS: 22 17:39:50 -1854.242920 0.005420 BFGS: 23 17:39:51 -1854.242927 0.002395 BFGS: 24 17:39:52 -1854.242920 0.002382 BFGS: 25 17:39:53 -1854.242929 0.002255 BFGS: 26 17:39:53 -1854.242914 0.002048 BFGS: 27 17:39:54 -1854.242945 0.001943 BFGS: 28 17:39:54 -1854.242928 0.001851 BFGS: 29 17:39:55 -1854.242952 0.001685 BFGS: 30 17:39:56 -1854.242930 0.001422 BFGS: 31 17:39:57 -1854.242912 0.001518 BFGS: 32 17:39:58 -1854.242929 0.002107 BFGS: 33 17:39:59 -1854.242877 0.002233 BFGS: 34 17:40:00 -1854.242867 0.001372 BFGS: 35 17:40:00 -1854.242898 0.000398 BFGS: 36 17:40:01 -1854.242864 0.000062 BFGS: 37 17:40:02 -1854.242894 0.000016 BFGS: 38 17:40:02 -1854.242874 0.000005 BFGS: 39 17:40:03 -1854.242932 0.000000 BFGS: 40 17:40:03 -1854.242931 0.000001 BFGS: 41 17:40:04 -1854.242923 0.000001 BFGS: 42 17:40:04 -1854.242928 0.000000 BFGS: 43 17:40:05 -1854.242933 0.000000 BFGS: 44 17:40:05 -1854.242930 0.000000 BFGS: 45 17:40:06 -1854.242931 0.000000 BFGS: 46 17:40:06 -1854.242927 0.000000 BFGS: 47 17:40:06 -1854.242934 0.000000 BFGS: 48 17:40:06 -1854.242926 0.000000 BFGS: 49 17:40:07 -1854.242928 0.000000 BFGS: 50 17:40:07 -1854.242931 0.000000 BFGS: 51 17:40:08 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17:57:37 -1854.242931 0.000000 BFGS: 9861 17:57:37 -1854.242928 0.000000 BFGS: 9862 17:57:37 -1854.242929 0.000000 BFGS: 9863 17:57:37 -1854.242928 0.000000 BFGS: 9864 17:57:37 -1854.242926 0.000000 BFGS: 9865 17:57:37 -1854.242928 0.000000 BFGS: 9866 17:57:37 -1854.242932 0.000000 BFGS: 9867 17:57:38 -1854.242928 0.000000 BFGS: 9868 17:57:38 -1854.242926 0.000000 BFGS: 9869 17:57:38 -1854.242931 0.000000 BFGS: 9870 17:57:38 -1854.242929 0.000000 BFGS: 9871 17:57:38 -1854.242928 0.000000 BFGS: 9872 17:57:38 -1854.242926 0.000000 BFGS: 9873 17:57:38 -1854.242931 0.000000 BFGS: 9874 17:57:38 -1854.242929 0.000000 BFGS: 9875 17:57:38 -1854.242928 0.000000 BFGS: 9876 17:57:38 -1854.242929 0.000000 BFGS: 9877 17:57:38 -1854.242928 0.000000 BFGS: 9878 17:57:38 -1854.242928 0.000000 BFGS: 9879 17:57:38 -1854.242929 0.000000 BFGS: 9880 17:57:39 -1854.242931 0.000000 BFGS: 9881 17:57:39 -1854.242926 0.000000 BFGS: 9882 17:57:39 -1854.242928 0.000000 BFGS: 9883 17:57:39 -1854.242929 0.000000 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17:57:45 -1854.242928 0.000000 BFGS: 9956 17:57:45 -1854.242928 0.000000 BFGS: 9957 17:57:45 -1854.242929 0.000000 BFGS: 9958 17:57:45 -1854.242931 0.000000 BFGS: 9959 17:57:45 -1854.242926 0.000000 BFGS: 9960 17:57:46 -1854.242928 0.000000 BFGS: 9961 17:57:46 -1854.242929 0.000000 BFGS: 9962 17:57:46 -1854.242931 0.000000 BFGS: 9963 17:57:46 -1854.242928 0.000000 BFGS: 9964 17:57:46 -1854.242929 0.000000 BFGS: 9965 17:57:46 -1854.242928 0.000000 BFGS: 9966 17:57:46 -1854.242926 0.000000 BFGS: 9967 17:57:46 -1854.242928 0.000000 BFGS: 9968 17:57:46 -1854.242932 0.000000 BFGS: 9969 17:57:46 -1854.242928 0.000000 BFGS: 9970 17:57:46 -1854.242926 0.000000 BFGS: 9971 17:57:46 -1854.242931 0.000000 BFGS: 9972 17:57:47 -1854.242929 0.000000 BFGS: 9973 17:57:47 -1854.242928 0.000000 BFGS: 9974 17:57:47 -1854.242926 0.000000 BFGS: 9975 17:57:47 -1854.242931 0.000000 BFGS: 9976 17:57:47 -1854.242929 0.000000 BFGS: 9977 17:57:47 -1854.242928 0.000000 BFGS: 9978 17:57:47 -1854.242929 0.000000 BFGS: 9979 17:57:47 -1854.242928 0.000000 BFGS: 9980 17:57:47 -1854.242928 0.000000 BFGS: 9981 17:57:47 -1854.242929 0.000000 BFGS: 9982 17:57:47 -1854.242931 0.000000 BFGS: 9983 17:57:47 -1854.242926 0.000000 BFGS: 9984 17:57:48 -1854.242928 0.000000 BFGS: 9985 17:57:48 -1854.242929 0.000000 BFGS: 9986 17:57:48 -1854.242931 0.000000 BFGS: 9987 17:57:48 -1854.242928 0.000000 BFGS: 9988 17:57:48 -1854.242929 0.000000 BFGS: 9989 17:57:48 -1854.242928 0.000000 BFGS: 9990 17:57:48 -1854.242926 0.000000 BFGS: 9991 17:57:48 -1854.242931 0.000000 BFGS: 9992 17:57:48 -1854.242929 0.000000 BFGS: 9993 17:57:48 -1854.242928 0.000000 BFGS: 9994 17:57:48 -1854.242928 0.000000 BFGS: 9995 17:57:48 -1854.242929 0.000000 BFGS: 9996 17:57:49 -1854.242931 0.000000 BFGS: 9997 17:57:49 -1854.242928 0.000000 BFGS: 9998 17:57:49 -1854.242929 0.000000 BFGS: 9999 17:57:49 -1854.242928 0.000000 BFGS: 10000 17:57:49 -1854.242926 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.2456313230181425e-07 eV/Angstrom Maximum stress component: 2.579868190436548e-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', '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 = [[0.00000000e+00 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 0.00000000e+00 8.75000000e-01] [2.50000000e-01 0.00000000e+00 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [1.01621382e-31 0.00000000e+00 6.31589411e-02] [5.00000000e-01 5.00000000e-01 5.63158941e-01] [0.00000000e+00 5.00000000e-01 3.13158941e-01] [5.00000000e-01 9.72283845e-32 8.13158941e-01] [5.00000000e-01 0.00000000e+00 6.86841059e-01] [0.00000000e+00 5.00000000e-01 1.86841059e-01] [5.00000000e-01 5.00000000e-01 4.36841059e-01] [7.42285416e-32 0.00000000e+00 9.36841059e-01] [1.49499084e-32 2.86116951e-01 7.32191307e-01] [5.00000000e-01 2.13883049e-01 2.32191307e-01] [7.13883049e-01 5.00000000e-01 9.82191307e-01] [7.86116951e-01 7.62537129e-32 4.82191307e-01] [5.00000000e-01 2.86116951e-01 1.78086928e-02] [1.39795771e-31 2.13883049e-01 5.17808693e-01] [7.86116951e-01 5.00000000e-01 7.67808693e-01] [7.13883049e-01 1.28984429e-31 2.67808693e-01] [2.86116951e-01 4.96923296e-32 2.67808693e-01] [2.13883049e-01 5.00000000e-01 7.67808693e-01] [2.13883049e-01 0.00000000e+00 4.82191307e-01] [2.86116951e-01 5.00000000e-01 9.82191307e-01] [5.00000000e-01 7.86116951e-01 2.32191307e-01] [0.00000000e+00 7.13883049e-01 7.32191307e-01] [0.00000000e+00 7.86116951e-01 5.17808693e-01] [5.00000000e-01 7.13883049e-01 1.78086928e-02] [3.33244642e-01 7.73682822e-01 5.41564267e-01] [1.66755358e-01 7.26317178e-01 4.15642672e-02] [2.26317178e-01 8.33244642e-01 7.91564267e-01] [2.73682822e-01 6.66755358e-01 2.91564267e-01] [1.66755358e-01 7.73682822e-01 2.08435733e-01] [3.33244642e-01 7.26317178e-01 7.08435733e-01] [2.73682822e-01 8.33244642e-01 9.58435733e-01] [2.26317178e-01 6.66755358e-01 4.58435733e-01] [6.66755358e-01 7.26317178e-01 7.08435733e-01] [8.33244642e-01 7.73682822e-01 2.08435733e-01] [7.73682822e-01 6.66755358e-01 4.58435733e-01] [7.26317178e-01 8.33244642e-01 9.58435733e-01] [8.33244642e-01 7.26317178e-01 4.15642672e-02] [6.66755358e-01 7.73682822e-01 5.41564267e-01] [7.26317178e-01 6.66755358e-01 2.91564267e-01] [7.73682822e-01 8.33244642e-01 7.91564267e-01] [8.33244642e-01 2.73682822e-01 4.15642672e-02] [6.66755358e-01 2.26317178e-01 5.41564267e-01] [7.26317178e-01 3.33244642e-01 2.91564267e-01] [7.73682822e-01 1.66755358e-01 7.91564267e-01] [6.66755358e-01 2.73682822e-01 7.08435733e-01] [8.33244642e-01 2.26317178e-01 2.08435733e-01] [7.73682822e-01 3.33244642e-01 4.58435733e-01] [7.26317178e-01 1.66755358e-01 9.58435733e-01] [1.66755358e-01 2.26317178e-01 2.08435733e-01] [3.33244642e-01 2.73682822e-01 7.08435733e-01] [2.73682822e-01 1.66755358e-01 9.58435733e-01] [2.26317178e-01 3.33244642e-01 4.58435733e-01] [3.33244642e-01 2.26317178e-01 5.41564267e-01] [1.66755358e-01 2.73682822e-01 4.15642672e-02] [2.26317178e-01 1.66755358e-01 7.91564267e-01] [2.73682822e-01 3.33244642e-01 2.91564267e-01] [3.05830860e-01 3.05830860e-01 5.95611923e-32] [1.94169140e-01 1.94169140e-01 5.00000000e-01] [6.94169140e-01 8.05830860e-01 2.50000000e-01] [8.05830860e-01 6.94169140e-01 7.50000000e-01] [1.94169140e-01 3.05830860e-01 7.50000000e-01] [3.05830860e-01 1.94169140e-01 2.50000000e-01] [8.05830860e-01 8.05830860e-01 5.00000000e-01] [6.94169140e-01 6.94169140e-01 2.00093184e-31] [6.94169140e-01 1.94169140e-01 2.50000000e-01] [8.05830860e-01 3.05830860e-01 7.50000000e-01] [3.05830860e-01 6.94169140e-01 1.04113300e-31] [1.94169140e-01 8.05830860e-01 5.00000000e-01] [8.05830860e-01 1.94169140e-01 5.00000000e-01] [6.94169140e-01 3.05830860e-01 1.08054232e-31] [1.94169140e-01 6.94169140e-01 7.50000000e-01] [3.05830860e-01 8.05830860e-01 2.50000000e-01] [0.00000000e+00 7.96955080e-01 6.86850850e-02] [5.00000000e-01 7.03044920e-01 5.68685085e-01] [2.03044920e-01 5.00000000e-01 3.18685085e-01] [2.96955080e-01 0.00000000e+00 8.18685085e-01] [5.00000000e-01 7.96955080e-01 6.81314915e-01] [0.00000000e+00 7.03044920e-01 1.81314915e-01] [2.96955080e-01 5.00000000e-01 4.31314915e-01] [2.03044920e-01 0.00000000e+00 9.31314915e-01] [7.96955080e-01 0.00000000e+00 9.31314915e-01] [7.03044920e-01 5.00000000e-01 4.31314915e-01] [7.03044920e-01 1.68581473e-31 8.18685085e-01] [7.96955080e-01 5.00000000e-01 3.18685085e-01] [5.00000000e-01 2.96955080e-01 5.68685085e-01] [0.00000000e+00 2.03044920e-01 6.86850850e-02] [0.00000000e+00 2.96955080e-01 1.81314915e-01] [5.00000000e-01 2.03044920e-01 6.81314915e-01]] cellpar = Cell([[7.859937255102175, 6.760437993337864e-37, -2.415797145425347e-39], [4.520844848824298e-37, 7.859937255102177, 6.197085009107606e-18], [-7.4961780826345754e-37, 2.1719701534915404e-17, 27.562622939756977]]) forces = [[-7.75049652e-31 -6.66630654e-68 2.38215990e-70] [ 1.16257448e-30 9.99945982e-68 -3.57323986e-70] [-2.22894860e-68 -3.87524826e-31 -3.05539881e-49] [ 3.90066005e-68 6.78168446e-31 5.34694791e-49] [-6.68684580e-68 -1.16257448e-30 -9.16619642e-49] [-4.45789720e-68 -7.75049652e-31 -6.11079761e-49] [-7.75049652e-31 -6.66630654e-68 2.38215990e-70] [-7.75049652e-31 -6.66630654e-68 2.38215990e-70] [ 1.55009930e-30 -3.99341805e-28 -3.80876331e-10] [ 1.55009930e-30 -3.31137436e-28 -3.80876331e-10] [ 9.92063555e-29 -2.97035251e-28 -3.80876331e-10] [ 9.92063555e-29 -3.01685549e-28 -3.80876331e-10] [-1.03586542e-47 3.00135449e-28 3.80876331e-10] [-1.03586542e-47 4.83047167e-28 3.80876331e-10] [ 4.96031777e-29 3.00910499e-28 3.80876331e-10] [ 1.24007944e-28 2.99360400e-28 3.80876331e-10] [-4.96031777e-29 -4.77791447e-10 -1.27548241e-10] [ 3.09503189e-47 4.77791447e-10 -1.27548241e-10] [ 4.77791447e-10 4.82998782e-29 -1.27548241e-10] [-4.77791447e-10 -1.50112833e-28 -1.27548241e-10] [-4.96031777e-29 -4.77791447e-10 1.27548241e-10] [ 2.40124863e-47 4.77791447e-10 1.27548241e-10] [-4.77791447e-10 1.00509655e-28 1.27548241e-10] [ 4.77791447e-10 5.09064773e-29 1.27548241e-10] [-4.77791447e-10 1.00509655e-28 1.27548241e-10] [ 4.77791447e-10 2.61048884e-29 1.27548241e-10] [ 4.77791447e-10 -2.49319188e-28 -1.27548241e-10] [-4.77791447e-10 -1.74914422e-28 -1.27548241e-10] [-4.96031777e-29 -4.77791447e-10 -1.27548241e-10] [-4.96031777e-29 4.77791447e-10 -1.27548241e-10] [-4.96031777e-29 -4.77791447e-10 1.27548241e-10] [ 2.40124863e-47 4.77791447e-10 1.27548241e-10] [-1.97782980e-08 -2.14097316e-09 -2.19349784e-09] [ 1.97782980e-08 2.14097316e-09 -2.19349784e-09] [ 2.14097316e-09 -1.97782980e-08 -2.19349784e-09] [-2.14097316e-09 1.97782980e-08 -2.19349784e-09] [ 1.97782980e-08 -2.14097316e-09 2.19349784e-09] [-1.97782980e-08 2.14097316e-09 2.19349784e-09] [-2.14097316e-09 -1.97782980e-08 2.19349784e-09] [ 2.14097316e-09 1.97782980e-08 2.19349784e-09] [ 1.97782980e-08 2.14097316e-09 2.19349784e-09] [-1.97782980e-08 -2.14097316e-09 2.19349784e-09] [-2.14097316e-09 1.97782980e-08 2.19349784e-09] [ 2.14097316e-09 -1.97782980e-08 2.19349784e-09] [-1.97782980e-08 2.14097316e-09 -2.19349784e-09] [ 1.97782980e-08 -2.14097316e-09 -2.19349784e-09] [ 2.14097316e-09 1.97782980e-08 -2.19349784e-09] [-2.14097316e-09 -1.97782980e-08 -2.19349784e-09] [-1.97782980e-08 -2.14097316e-09 -2.19349784e-09] [ 1.97782980e-08 2.14097316e-09 -2.19349784e-09] [ 2.14097316e-09 -1.97782980e-08 -2.19349784e-09] [-2.14097316e-09 1.97782980e-08 -2.19349784e-09] [ 1.97782980e-08 -2.14097316e-09 2.19349784e-09] [-1.97782980e-08 2.14097316e-09 2.19349784e-09] [-2.14097316e-09 -1.97782980e-08 2.19349784e-09] [ 2.14097316e-09 1.97782980e-08 2.19349784e-09] [ 1.97782980e-08 2.14097316e-09 2.19349784e-09] [-1.97782980e-08 -2.14097316e-09 2.19349784e-09] [-2.14097316e-09 1.97782980e-08 2.19349784e-09] [ 2.14097316e-09 -1.97782980e-08 2.19349784e-09] [-1.97782980e-08 2.14097316e-09 -2.19349784e-09] [ 1.97782980e-08 -2.14097316e-09 -2.19349784e-09] [ 2.14097316e-09 1.97782980e-08 -2.19349784e-09] [-2.14097316e-09 -1.97782980e-08 -2.19349784e-09] [ 9.00869813e-08 9.00869813e-08 7.10281346e-26] [-9.00869813e-08 -9.00869813e-08 -7.10281346e-26] [-9.00869813e-08 9.00869813e-08 7.49107693e-25] [ 9.00869813e-08 -9.00869813e-08 -8.65607092e-25] [-9.00869813e-08 9.00869813e-08 -1.02860617e-24] [ 9.00869813e-08 -9.00869813e-08 1.04013001e-24] [ 9.00869813e-08 9.00869813e-08 7.10281346e-26] [-9.00869813e-08 -9.00869813e-08 -7.10281346e-26] [-9.00869813e-08 -9.00869813e-08 -1.03707299e-24] [ 9.00869813e-08 9.00869813e-08 -6.06442617e-25] [ 9.00869813e-08 -9.00869813e-08 -7.10281346e-26] [-9.00869813e-08 9.00869813e-08 7.10281346e-26] [ 9.00869813e-08 -9.00869813e-08 -7.10281346e-26] [-9.00869813e-08 9.00869813e-08 7.10281346e-26] [-9.00869813e-08 -9.00869813e-08 5.72436447e-25] [ 9.00869813e-08 9.00869813e-08 -1.27247651e-24] [-2.48015889e-29 -4.86580472e-08 1.24563132e-07] [ 1.48809533e-28 4.86580472e-08 1.24563132e-07] [ 4.86580472e-08 9.81945534e-26 1.24563132e-07] [-4.86580472e-08 9.81077479e-26 1.24563132e-07] [ 4.96031777e-29 -4.86580472e-08 -1.24563132e-07] [-7.44047666e-29 4.86580472e-08 -1.24563132e-07] [-4.86580472e-08 -9.81449503e-26 -1.24563132e-07] [ 4.86580472e-08 -9.82069542e-26 -1.24563132e-07] [-4.86580472e-08 -9.81573511e-26 -1.24563132e-07] [ 4.86580472e-08 -9.81697518e-26 -1.24563132e-07] [ 4.86580472e-08 9.81077479e-26 1.24563132e-07] [-4.86580472e-08 9.81573511e-26 1.24563132e-07] [ 4.96031777e-29 -4.86580472e-08 1.24563132e-07] [ 9.92063555e-29 4.86580472e-08 1.24563132e-07] [ 2.48015889e-29 -4.86580472e-08 -1.24563132e-07] [-9.92063555e-29 4.86580472e-08 -1.24563132e-07]] stress = [-2.57986819e-09 -2.57986819e-09 -2.11542909e-09 -1.07268055e-24 2.27583529e-34 7.58005422e-50] energy per atom = -19.315030477590568 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0