element(s): ['Ce', 'O'] AFLOW prototype label: A2B3_mC30_12_3i_a4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.8663', '0.2530892', '0.61954891', '79.6053', '0.1339962', '0.50996273', '0.19205245', '0.85991742', '0.46794939', '0.81356798', '0.62861952', '0.71302964', '0.32443282', '0.97119648', '0.29801406', '0.6255212', '0.97457697', '0.65613994'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.8660038 0. 0.49003727] [0.80794755 0. 0.14008258] [0.53205061 0. 0.18643202] [0. 0. 0. ] [0.37138048 0. 0.28697036] [0.67556718 0. 0.02880352] [0.70198594 0. 0.3744788 ] [0.02542303 0. 0.34386006]] spacegroup = 12 cell = [[14.8663, 0, 0], [0, 3.7625, 0], [1.6618155405881, 0, 9.0592404355475]] ========================================= Step Time Energy fmax BFGS: 0 15:14:19 -205.849249 1.6178 BFGS: 1 15:14:19 -206.224791 1.5955 BFGS: 2 15:14:19 -206.823972 1.5321 BFGS: 3 15:14:19 -207.255846 1.4577 BFGS: 4 15:14:19 -207.586189 1.3777 BFGS: 5 15:14:19 -207.854285 1.2941 BFGS: 6 15:14:19 -208.082820 1.2091 BFGS: 7 15:14:19 -208.286683 1.1241 BFGS: 8 15:14:19 -208.475506 1.0398 BFGS: 9 15:14:20 -208.654890 0.9702 BFGS: 10 15:14:20 -208.829172 0.9051 BFGS: 11 15:14:20 -209.000102 0.9377 BFGS: 12 15:14:20 -209.168138 0.9728 BFGS: 13 15:14:20 -209.332799 0.9828 BFGS: 14 15:14:20 -209.491687 0.9671 BFGS: 15 15:14:20 -209.643528 0.9252 BFGS: 16 15:14:20 -209.787116 0.8575 BFGS: 17 15:14:20 -209.921429 0.7649 BFGS: 18 15:14:20 -210.045806 0.6492 BFGS: 19 15:14:20 -210.160605 0.5169 BFGS: 20 15:14:20 -210.264815 0.4916 BFGS: 21 15:14:20 -210.360232 0.5039 BFGS: 22 15:14:20 -210.447647 0.5544 BFGS: 23 15:14:20 -210.528372 0.5266 BFGS: 24 15:14:20 -210.600416 0.4034 BFGS: 25 15:14:20 -210.642560 0.3834 BFGS: 26 15:14:20 -210.684882 0.3420 BFGS: 27 15:14:20 -210.720015 0.3412 BFGS: 28 15:14:20 -210.755350 0.3327 BFGS: 29 15:14:21 -210.787229 0.2940 BFGS: 30 15:14:21 -210.810969 0.3060 BFGS: 31 15:14:21 -210.831154 0.3187 BFGS: 32 15:14:21 -210.850718 0.3262 BFGS: 33 15:14:21 -210.872397 0.3242 BFGS: 34 15:14:21 -210.897276 0.3698 BFGS: 35 15:14:21 -210.924671 0.4304 BFGS: 36 15:14:21 -210.951879 0.4396 BFGS: 37 15:14:21 -210.978082 0.4256 BFGS: 38 15:14:21 -211.002706 0.3925 BFGS: 39 15:14:21 -211.025381 0.3445 BFGS: 40 15:14:21 -211.045941 0.2858 BFGS: 41 15:14:22 -211.064410 0.2414 BFGS: 42 15:14:22 -211.080968 0.2514 BFGS: 43 15:14:22 -211.095904 0.2532 BFGS: 44 15:14:22 -211.109420 0.2564 BFGS: 45 15:14:22 -211.122170 0.2554 BFGS: 46 15:14:22 -211.133804 0.2503 BFGS: 47 15:14:22 -211.145215 0.2420 BFGS: 48 15:14:22 -211.156438 0.2302 BFGS: 49 15:14:22 -211.167427 0.2147 BFGS: 50 15:14:23 -211.178046 0.2009 BFGS: 51 15:14:23 -211.188078 0.1862 BFGS: 52 15:14:23 -211.197246 0.1528 BFGS: 53 15:14:23 -211.205307 0.1058 BFGS: 54 15:14:23 -211.210944 0.1038 BFGS: 55 15:14:23 -211.216212 0.1068 BFGS: 56 15:14:23 -211.221585 0.0917 BFGS: 57 15:14:23 -211.224703 0.0900 BFGS: 58 15:14:24 -211.226759 0.0536 BFGS: 59 15:14:24 -211.227970 0.0419 BFGS: 60 15:14:24 -211.228581 0.0302 BFGS: 61 15:14:24 -211.228951 0.0269 BFGS: 62 15:14:24 -211.229171 0.0296 BFGS: 63 15:14:24 -211.229351 0.0314 BFGS: 64 15:14:24 -211.229405 0.0309 BFGS: 65 15:14:24 -211.229434 0.0292 BFGS: 66 15:14:24 -211.229472 0.0261 BFGS: 67 15:14:24 -211.229550 0.0205 BFGS: 68 15:14:25 -211.229683 0.0228 BFGS: 69 15:14:25 -211.229922 0.0236 BFGS: 70 15:14:25 -211.230198 0.0178 BFGS: 71 15:14:25 -211.230360 0.0126 BFGS: 72 15:14:25 -211.230439 0.0108 BFGS: 73 15:14:25 -211.230469 0.0091 BFGS: 74 15:14:25 -211.230485 0.0075 BFGS: 75 15:14:25 -211.230494 0.0044 BFGS: 76 15:14:25 -211.230500 0.0022 BFGS: 77 15:14:26 -211.230505 0.0019 BFGS: 78 15:14:26 -211.230508 0.0013 BFGS: 79 15:14:26 -211.230510 0.0010 BFGS: 80 15:14:26 -211.230509 0.0008 BFGS: 81 15:14:26 -211.230507 0.0006 BFGS: 82 15:14:26 -211.230506 0.0003 BFGS: 83 15:14:26 -211.230506 0.0002 BFGS: 84 15:14:26 -211.230506 0.0002 BFGS: 85 15:14:26 -211.230506 0.0002 BFGS: 86 15:14:26 -211.230507 0.0002 BFGS: 87 15:14:27 -211.230507 0.0001 BFGS: 88 15:14:27 -211.230506 0.0001 BFGS: 89 15:14:27 -211.230506 0.0001 BFGS: 90 15:14:27 -211.230506 0.0001 BFGS: 91 15:14:27 -211.230506 0.0001 BFGS: 92 15:14:27 -211.230506 0.0001 BFGS: 93 15:14:27 -211.230506 0.0001 BFGS: 94 15:14:27 -211.230507 0.0001 BFGS: 95 15:14:27 -211.230507 0.0001 BFGS: 96 15:14:28 -211.230507 0.0001 BFGS: 97 15:14:28 -211.230507 0.0001 BFGS: 98 15:14:28 -211.230506 0.0001 BFGS: 99 15:14:28 -211.230506 0.0000 BFGS: 100 15:14:28 -211.230507 0.0000 BFGS: 101 15:14:28 -211.230507 0.0000 BFGS: 102 15:14:28 -211.230507 0.0000 BFGS: 103 15:14:28 -211.230507 0.0000 BFGS: 104 15:14:28 -211.230507 0.0000 BFGS: 105 15:14:29 -211.230507 0.0000 BFGS: 106 15:14:29 -211.230507 0.0000 BFGS: 107 15:14:29 -211.230506 0.0000 BFGS: 108 15:14:29 -211.230506 0.0000 BFGS: 109 15:14:29 -211.230506 0.0000 BFGS: 110 15:14:29 -211.230506 0.0000 BFGS: 111 15:14:29 -211.230506 0.0000 BFGS: 112 15:14:29 -211.230506 0.0000 BFGS: 113 15:14:29 -211.230506 0.0000 BFGS: 114 15:14:29 -211.230506 0.0000 BFGS: 115 15:14:29 -211.230506 0.0000 BFGS: 116 15:14:29 -211.230506 0.0000 Minimization converged after 116 steps. Maximum force component: 7.419743966016071e-09 eV/Angstrom Maximum stress component: 2.6921363320650845e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[8.60780634e-01 0.00000000e+00 5.23528096e-01] [1.39219366e-01 1.96396251e-33 4.76471904e-01] [3.60780634e-01 5.00000000e-01 5.23528096e-01] [6.39219366e-01 5.00000000e-01 4.76471904e-01] [8.12020876e-01 4.62564854e-33 1.29298407e-01] [1.87979124e-01 2.06732896e-33 8.70701593e-01] [3.12020876e-01 5.00000000e-01 1.29298407e-01] [6.87979124e-01 5.00000000e-01 8.70701593e-01] [5.26723881e-01 3.10099343e-33 1.94526450e-01] [4.73276119e-01 0.00000000e+00 8.05473550e-01] [2.67238813e-02 5.00000000e-01 1.94526450e-01] [9.73276119e-01 5.00000000e-01 8.05473550e-01] [1.00000000e+00 0.00000000e+00 1.96082315e-16] [5.00000000e-01 5.00000000e-01 1.86219896e-16] [3.64451041e-01 8.78614806e-34 2.29335074e-01] [6.35548959e-01 4.13465791e-34 7.70664926e-01] [8.64451041e-01 5.00000000e-01 2.29335074e-01] [1.35548959e-01 5.00000000e-01 7.70664926e-01] [6.75053544e-01 2.35158669e-33 3.75817229e-02] [3.24946456e-01 6.20198687e-34 9.62418277e-01] [1.75053544e-01 5.00000000e-01 3.75817229e-02] [8.24946456e-01 5.00000000e-01 9.62418277e-01] [7.24252505e-01 2.37742830e-33 3.92571849e-01] [2.75747495e-01 3.10099343e-33 6.07428151e-01] [2.24252505e-01 5.00000000e-01 3.92571849e-01] [7.75747495e-01 5.00000000e-01 6.07428151e-01] [1.79142364e-02 0.00000000e+00 3.43792216e-01] [9.82085764e-01 3.10099343e-33 6.56207784e-01] [5.17914236e-01 5.00000000e-01 3.43792216e-01] [4.82085764e-01 5.00000000e-01 6.56207784e-01]] cellpar = Cell([[13.824344778749058, -1.1171306244325038e-17, 0.5902220241642434], [-2.7874879031526834e-18, 3.7264121700195325, 2.645784119004097e-18], [1.9104897611979934, 5.157881080919468e-18, 9.024406129200083]]) forces = [[-4.35265510e-09 -1.90363685e-27 -7.41974397e-09] [ 4.35265510e-09 1.90372872e-27 7.41974397e-09] [-4.35265510e-09 -1.90368279e-27 -7.41974397e-09] [ 4.35265510e-09 1.90372872e-27 7.41974397e-09] [ 2.86999026e-09 -3.12418123e-27 -9.51139022e-10] [-2.86999026e-09 3.12381378e-27 9.51139022e-10] [ 2.86999026e-09 -3.12399751e-27 -9.51139022e-10] [-2.86999026e-09 3.12381378e-27 9.51139022e-10] [-2.38477079e-09 -3.20851223e-27 -6.95360320e-09] [ 2.38477079e-09 3.20832850e-27 6.95360320e-09] [-2.38477079e-09 -3.20832850e-27 -6.95360320e-09] [ 2.38477079e-09 3.20796105e-27 6.95360320e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.00531624e-09 8.15031516e-28 2.21462080e-09] [-1.00531624e-09 -8.15077448e-28 -2.21462080e-09] [ 1.00531624e-09 8.15077448e-28 2.21462080e-09] [-1.00531624e-09 -8.15109026e-28 -2.21462080e-09] [-1.58665322e-09 1.60053009e-27 3.57097573e-10] [ 1.58665322e-09 -1.60043823e-27 -3.57097573e-10] [-1.58665322e-09 1.60053009e-27 3.57097573e-10] [ 1.58665322e-09 -1.60048416e-27 -3.57097573e-10] [-1.20837403e-09 -1.13545010e-27 -2.86975953e-09] [ 1.20837403e-09 1.13545010e-27 2.86975953e-09] [-1.20837403e-09 -1.13545010e-27 -2.86975953e-09] [ 1.20837403e-09 1.13545010e-27 2.86975953e-09] [-3.52926696e-09 4.87758775e-27 2.55232976e-09] [ 3.52926696e-09 -4.87758775e-27 -2.55232976e-09] [-3.52926696e-09 4.87758775e-27 2.55232976e-09] [ 3.52926696e-09 -4.87758775e-27 -2.55232976e-09]] stress = [-1.06755093e-10 -2.69213633e-10 -2.13143684e-10 -5.97869057e-26 7.91167796e-12 -6.47821637e-29] energy per atom = -6.975825124641146 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0