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 15:34:48 -205.849249 1.617790 BFGS: 1 15:34:48 -206.224791 1.595543 BFGS: 2 15:34:48 -206.823972 1.532130 BFGS: 3 15:34:48 -207.255846 1.457710 BFGS: 4 15:34:48 -207.586189 1.377740 BFGS: 5 15:34:49 -207.854285 1.294053 BFGS: 6 15:34:49 -208.082820 1.209145 BFGS: 7 15:34:49 -208.286683 1.124101 BFGS: 8 15:34:49 -208.475506 1.039848 BFGS: 9 15:34:49 -208.654890 0.970246 BFGS: 10 15:34:50 -208.829172 0.905071 BFGS: 11 15:34:50 -209.000102 0.937711 BFGS: 12 15:34:51 -209.168138 0.972777 BFGS: 13 15:34:51 -209.332799 0.982805 BFGS: 14 15:34:51 -209.491687 0.967100 BFGS: 15 15:34:52 -209.643528 0.925199 BFGS: 16 15:34:52 -209.787116 0.857454 BFGS: 17 15:34:53 -209.921429 0.764858 BFGS: 18 15:34:53 -210.045806 0.649250 BFGS: 19 15:34:53 -210.160605 0.516879 BFGS: 20 15:34:53 -210.264815 0.491553 BFGS: 21 15:34:53 -210.360232 0.503942 BFGS: 22 15:34:54 -210.447647 0.554413 BFGS: 23 15:34:54 -210.528372 0.526639 BFGS: 24 15:34:54 -210.600416 0.403376 BFGS: 25 15:34:54 -210.642560 0.383448 BFGS: 26 15:34:55 -210.684882 0.342016 BFGS: 27 15:34:55 -210.720015 0.341201 BFGS: 28 15:34:55 -210.755350 0.332739 BFGS: 29 15:34:56 -210.787229 0.293972 BFGS: 30 15:34:56 -210.810969 0.306018 BFGS: 31 15:34:57 -210.831154 0.318714 BFGS: 32 15:34:57 -210.850718 0.326234 BFGS: 33 15:34:58 -210.872397 0.324247 BFGS: 34 15:34:58 -210.897276 0.369835 BFGS: 35 15:34:59 -210.924671 0.430403 BFGS: 36 15:34:59 -210.951879 0.439644 BFGS: 37 15:34:59 -210.978082 0.425605 BFGS: 38 15:35:00 -211.002706 0.392473 BFGS: 39 15:35:01 -211.025381 0.344545 BFGS: 40 15:35:01 -211.045941 0.285755 BFGS: 41 15:35:02 -211.064410 0.241379 BFGS: 42 15:35:02 -211.080968 0.251419 BFGS: 43 15:35:02 -211.095904 0.253194 BFGS: 44 15:35:02 -211.109420 0.256406 BFGS: 45 15:35:03 -211.122170 0.255391 BFGS: 46 15:35:03 -211.133804 0.250296 BFGS: 47 15:35:04 -211.145215 0.242017 BFGS: 48 15:35:04 -211.156438 0.230236 BFGS: 49 15:35:05 -211.167427 0.214736 BFGS: 50 15:35:05 -211.178046 0.200872 BFGS: 51 15:35:06 -211.188078 0.186209 BFGS: 52 15:35:06 -211.197246 0.152784 BFGS: 53 15:35:06 -211.205307 0.105818 BFGS: 54 15:35:07 -211.210944 0.103809 BFGS: 55 15:35:07 -211.216212 0.106753 BFGS: 56 15:35:08 -211.221585 0.091699 BFGS: 57 15:35:08 -211.224703 0.090008 BFGS: 58 15:35:09 -211.226759 0.053609 BFGS: 59 15:35:09 -211.227970 0.041891 BFGS: 60 15:35:10 -211.228581 0.030171 BFGS: 61 15:35:10 -211.228951 0.026926 BFGS: 62 15:35:10 -211.229171 0.029605 BFGS: 63 15:35:10 -211.229351 0.031411 BFGS: 64 15:35:11 -211.229405 0.030931 BFGS: 65 15:35:11 -211.229434 0.029159 BFGS: 66 15:35:12 -211.229472 0.026104 BFGS: 67 15:35:12 -211.229550 0.020494 BFGS: 68 15:35:13 -211.229683 0.022831 BFGS: 69 15:35:13 -211.229922 0.023629 BFGS: 70 15:35:14 -211.230198 0.017832 BFGS: 71 15:35:14 -211.230360 0.012616 BFGS: 72 15:35:14 -211.230439 0.010786 BFGS: 73 15:35:15 -211.230469 0.009090 BFGS: 74 15:35:15 -211.230485 0.007452 BFGS: 75 15:35:16 -211.230494 0.004382 BFGS: 76 15:35:16 -211.230500 0.002187 BFGS: 77 15:35:16 -211.230505 0.001882 BFGS: 78 15:35:17 -211.230508 0.001320 BFGS: 79 15:35:17 -211.230510 0.001001 BFGS: 80 15:35:17 -211.230509 0.000841 BFGS: 81 15:35:18 -211.230507 0.000573 BFGS: 82 15:35:18 -211.230506 0.000344 BFGS: 83 15:35:19 -211.230506 0.000236 BFGS: 84 15:35:19 -211.230506 0.000211 BFGS: 85 15:35:20 -211.230506 0.000235 BFGS: 86 15:35:20 -211.230507 0.000190 BFGS: 87 15:35:21 -211.230507 0.000111 BFGS: 88 15:35:21 -211.230506 0.000112 BFGS: 89 15:35:21 -211.230506 0.000115 BFGS: 90 15:35:22 -211.230506 0.000115 BFGS: 91 15:35:22 -211.230506 0.000110 BFGS: 92 15:35:22 -211.230506 0.000101 BFGS: 93 15:35:23 -211.230506 0.000091 BFGS: 94 15:35:23 -211.230507 0.000093 BFGS: 95 15:35:24 -211.230507 0.000111 BFGS: 96 15:35:24 -211.230507 0.000104 BFGS: 97 15:35:25 -211.230507 0.000083 BFGS: 98 15:35:25 -211.230506 0.000064 BFGS: 99 15:35:25 -211.230506 0.000043 BFGS: 100 15:35:26 -211.230507 0.000022 BFGS: 101 15:35:26 -211.230507 0.000016 BFGS: 102 15:35:27 -211.230507 0.000017 BFGS: 103 15:35:27 -211.230507 0.000017 BFGS: 104 15:35:28 -211.230507 0.000020 BFGS: 105 15:35:28 -211.230507 0.000020 BFGS: 106 15:35:28 -211.230507 0.000014 BFGS: 107 15:35:29 -211.230506 0.000007 BFGS: 108 15:35:29 -211.230506 0.000003 BFGS: 109 15:35:29 -211.230506 0.000001 BFGS: 110 15:35:30 -211.230506 0.000000 BFGS: 111 15:35:30 -211.230506 0.000000 BFGS: 112 15:35:31 -211.230506 0.000000 BFGS: 113 15:35:31 -211.230506 0.000000 BFGS: 114 15:35:31 -211.230506 0.000000 BFGS: 115 15:35:32 -211.230506 0.000000 BFGS: 116 15:35:32 -211.230506 0.000000 Minimization converged after 116 steps. Maximum force component: 7.464901121403129e-09 eV/Angstrom Maximum stress component: 2.7283797073060067e-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 2.06732896e-33 5.23528096e-01] [1.39219366e-01 2.89426054e-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 2.06732896e-34 1.29298407e-01] [1.87979124e-01 5.78852107e-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 4.13465791e-34 1.94526450e-01] [4.73276119e-01 6.20198687e-33 8.05473550e-01] [2.67238813e-02 5.00000000e-01 1.94526450e-01] [9.73276119e-01 5.00000000e-01 8.05473550e-01] [0.00000000e+00 8.26270634e-49 1.96082315e-16] [5.00000000e-01 5.00000000e-01 2.17256546e-16] [3.64451041e-01 9.30298030e-34 2.29335074e-01] [6.35548959e-01 4.96158949e-33 7.70664926e-01] [8.64451041e-01 5.00000000e-01 2.29335074e-01] [1.35548959e-01 5.00000000e-01 7.70664926e-01] [6.75053544e-01 3.35940955e-34 3.75817229e-02] [3.24946456e-01 3.30772633e-33 9.62418277e-01] [1.75053544e-01 5.00000000e-01 3.75817229e-02] [8.24946456e-01 5.00000000e-01 9.62418277e-01] [7.24252505e-01 1.86059606e-33 3.92571849e-01] [2.75747495e-01 5.16832239e-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 2.48079475e-33 3.43792216e-01] [9.82085764e-01 1.86059606e-33 6.56207784e-01] [5.17914236e-01 5.00000000e-01 3.43792216e-01] [4.82085764e-01 5.00000000e-01 6.56207784e-01]] cellpar = Cell([[13.824344778743008, -2.380915817994075e-18, 0.5902220241482847], [-5.028033380595999e-19, 3.7264121700135733, 4.252131883099757e-18], [1.910489761188143, 9.997530997430236e-18, 9.0244061291895]]) forces = [[-4.29168177e-09 -7.66917940e-27 -7.46490112e-09] [ 4.29168177e-09 7.66922533e-27 7.46490112e-09] [-4.29168177e-09 -7.66922533e-27 -7.46490112e-09] [ 4.29168177e-09 7.66922533e-27 7.46490112e-09] [ 2.87685442e-09 -1.55660880e-27 -7.95964758e-10] [-2.87685442e-09 1.55642507e-27 7.95964758e-10] [ 2.87685442e-09 -1.55679253e-27 -7.95964758e-10] [-2.87685442e-09 1.55642507e-27 7.95964758e-10] [-2.38351065e-09 -7.24688533e-27 -6.73292521e-09] [ 2.38351065e-09 7.24673605e-27 6.73292521e-09] [-2.38351065e-09 -7.24688533e-27 -6.73292521e-09] [ 2.38351065e-09 7.24670160e-27 6.73292521e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.88547112e-10 2.20587107e-27 2.09993679e-09] [-9.88547112e-10 -2.20587107e-27 -2.09993679e-09] [ 9.88547112e-10 2.20587107e-27 2.09993679e-09] [-9.88547112e-10 -2.20587107e-27 -2.09993679e-09] [-1.55806075e-09 6.76124172e-28 2.86622700e-10] [ 1.55806075e-09 -6.76104077e-28 -2.86622700e-10] [-1.55806075e-09 6.76124172e-28 2.86622700e-10] [ 1.55806075e-09 -6.76124172e-28 -2.86622700e-10] [-1.17052624e-09 -3.19324411e-27 -2.98985658e-09] [ 1.17052624e-09 3.19317521e-27 2.98985658e-09] [-1.17052624e-09 -3.19322114e-27 -2.98985658e-09] [ 1.17052624e-09 3.19317521e-27 2.98985658e-09] [-3.54333586e-09 3.56575701e-27 2.40819259e-09] [ 3.54333586e-09 -3.56573404e-27 -2.40819259e-09] [-3.54333586e-09 3.56575701e-27 2.40819259e-09] [ 3.54333586e-09 -3.56575701e-27 -2.40819259e-09]] stress = [-1.10842039e-10 -2.72837971e-10 -2.15811304e-10 -1.72813230e-30 8.02443116e-12 -1.22000907e-29] energy per atom = -6.975825124640986 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0