element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP36_60_3d_cd Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8081', '1.2141438', '0.55606771', '0.72451015', '0.80771218', '0.040369478', '0.12906703', '0.60498374', '0.30737472', '0.045011411', '0.89406112', '0.36137916', '0.95104446', '0.22077286', '0.084386976', '0.05596462'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80771218 0.04036948 0.12906703] [0.60498374 0.30737472 0.04501141] [0.89406112 0.36137916 0.95104446] [0. 0.72451015 0.25 ] [0.22077286 0.08438698 0.05596462]] spacegroup = 60 cell = [[8.8081, 0, 0], [0, 10.6943, 0], [0, 0, 4.8979]] ========================================= Step Time Energy fmax BFGS: 0 15:07:01 -236.542769 3.1077 BFGS: 1 15:07:01 -228.959026 18.3442 BFGS: 2 15:07:01 -236.911478 1.6099 BFGS: 3 15:07:01 -237.053780 0.5262 BFGS: 4 15:07:02 -237.297591 0.5368 BFGS: 5 15:07:02 -237.332438 0.8367 BFGS: 6 15:07:02 -237.355478 0.3335 BFGS: 7 15:07:02 -237.397645 0.5239 BFGS: 8 15:07:03 -237.421008 0.5850 BFGS: 9 15:07:03 -237.481635 0.4306 BFGS: 10 15:07:04 -237.521442 0.2260 BFGS: 11 15:07:05 -237.552944 0.3116 BFGS: 12 15:07:06 -237.588029 0.4288 BFGS: 13 15:07:06 -237.622483 0.3879 BFGS: 14 15:07:07 -237.652024 0.2504 BFGS: 15 15:07:08 -237.671153 0.1320 BFGS: 16 15:07:08 -237.677767 0.1376 BFGS: 17 15:07:09 -237.687805 0.1578 BFGS: 18 15:07:09 -237.694026 0.1660 BFGS: 19 15:07:10 -237.699772 0.1172 BFGS: 20 15:07:10 -237.702826 0.0825 BFGS: 21 15:07:10 -237.705428 0.1031 BFGS: 22 15:07:11 -237.719083 0.6037 BFGS: 23 15:07:12 -233.770213 71.2133 BFGS: 24 15:07:12 -237.720683 0.5163 BFGS: 25 15:07:12 -237.723475 0.5510 BFGS: 26 15:07:13 -237.734581 0.6779 BFGS: 27 15:07:13 -237.737409 0.7065 BFGS: 28 15:07:14 -237.746216 0.5953 BFGS: 29 15:07:14 -237.756237 0.3817 BFGS: 30 15:07:15 -237.767749 0.1274 BFGS: 31 15:07:15 -237.773992 0.1699 BFGS: 32 15:07:16 -237.775552 0.2972 BFGS: 33 15:07:16 -237.777308 0.2872 BFGS: 34 15:07:16 -237.779092 0.3527 BFGS: 35 15:07:17 -237.782742 0.1409 BFGS: 36 15:07:17 -237.786661 0.1440 BFGS: 37 15:07:18 -237.792367 0.0671 BFGS: 38 15:07:18 -237.799311 0.1304 BFGS: 39 15:07:18 -237.806101 0.1600 BFGS: 40 15:07:19 -237.810782 0.0915 BFGS: 41 15:07:19 -237.812290 0.0364 BFGS: 42 15:07:20 -237.811410 0.0254 BFGS: 43 15:07:20 -237.811315 0.0317 BFGS: 44 15:07:21 -237.811277 0.0247 BFGS: 45 15:07:21 -237.811501 0.0253 BFGS: 46 15:07:21 -237.811672 0.0281 BFGS: 47 15:07:22 -237.811881 0.0314 BFGS: 48 15:07:22 -237.812163 0.0500 BFGS: 49 15:07:22 -237.812518 0.0819 BFGS: 50 15:07:23 -237.812827 0.1020 BFGS: 51 15:07:23 -237.812861 0.0810 BFGS: 52 15:07:23 -237.812589 0.0303 BFGS: 53 15:07:24 -237.812477 0.0061 BFGS: 54 15:07:24 -237.812491 0.0050 BFGS: 55 15:07:24 -237.812536 0.0126 BFGS: 56 15:07:24 -237.812639 0.0239 BFGS: 57 15:07:24 -237.812820 0.0361 BFGS: 58 15:07:25 -237.813033 0.0390 BFGS: 59 15:07:25 -237.813127 0.0240 BFGS: 60 15:07:25 -237.813079 0.0063 BFGS: 61 15:07:25 -237.813035 0.0008 BFGS: 62 15:07:26 -237.813026 0.0005 BFGS: 63 15:07:26 -237.813024 0.0005 BFGS: 64 15:07:26 -237.813018 0.0005 BFGS: 65 15:07:26 -237.813012 0.0006 BFGS: 66 15:07:27 -237.813002 0.0013 BFGS: 67 15:07:27 -237.812990 0.0020 BFGS: 68 15:07:27 -237.812983 0.0025 BFGS: 69 15:07:27 -237.812990 0.0019 BFGS: 70 15:07:28 -237.813008 0.0007 BFGS: 71 15:07:28 -237.813018 0.0001 BFGS: 72 15:07:29 -237.813020 0.0000 BFGS: 73 15:07:29 -237.813020 0.0000 BFGS: 74 15:07:29 -237.813020 0.0000 BFGS: 75 15:07:29 -237.813020 0.0000 BFGS: 76 15:07:30 -237.813020 0.0000 BFGS: 77 15:07:30 -237.813020 0.0000 BFGS: 78 15:07:30 -237.813020 0.0000 Minimization converged after 78 steps. Maximum force component: 3.5171825700391448e-09 eV/Angstrom Maximum stress component: 8.744704125360918e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.03221569e-01 4.32811441e-02 1.30328763e-01] [6.96778431e-01 4.56718856e-01 6.30328763e-01] [1.96778431e-01 4.32811441e-02 3.69671237e-01] [3.03221569e-01 4.56718856e-01 8.69671237e-01] [1.96778431e-01 9.56718856e-01 8.69671237e-01] [3.03221569e-01 5.43281144e-01 3.69671237e-01] [8.03221569e-01 9.56718856e-01 6.30328763e-01] [6.96778431e-01 5.43281144e-01 1.30328763e-01] [6.13286099e-01 3.07699062e-01 6.53825236e-02] [8.86713901e-01 1.92300938e-01 5.65382524e-01] [3.86713901e-01 3.07699062e-01 4.34617476e-01] [1.13286099e-01 1.92300938e-01 9.34617476e-01] [3.86713901e-01 6.92300938e-01 9.34617476e-01] [1.13286099e-01 8.07699062e-01 4.34617476e-01] [6.13286099e-01 6.92300938e-01 5.65382524e-01] [8.86713901e-01 8.07699062e-01 6.53825236e-02] [8.98657065e-01 3.66422504e-01 9.53814664e-01] [6.01342935e-01 1.33577496e-01 4.53814664e-01] [1.01342935e-01 3.66422504e-01 5.46185336e-01] [3.98657065e-01 1.33577496e-01 4.61853359e-02] [1.01342935e-01 6.33577496e-01 4.61853359e-02] [3.98657065e-01 8.66422504e-01 5.46185336e-01] [8.98657065e-01 6.33577496e-01 4.53814664e-01] [6.01342935e-01 8.66422504e-01 9.53814664e-01] [6.97250526e-33 7.21620814e-01 2.50000000e-01] [5.00000000e-01 7.78379186e-01 7.50000000e-01] [0.00000000e+00 2.78379186e-01 7.50000000e-01] [5.00000000e-01 2.21620814e-01 2.50000000e-01] [2.24729018e-01 8.26090046e-02 5.05329308e-02] [2.75270982e-01 4.17390995e-01 5.50532931e-01] [7.75270982e-01 8.26090046e-02 4.49467069e-01] [7.24729018e-01 4.17390995e-01 9.49467069e-01] [7.75270982e-01 9.17390995e-01 9.49467069e-01] [7.24729018e-01 5.82609005e-01 4.49467069e-01] [2.24729018e-01 9.17390995e-01 5.50532931e-01] [2.75270982e-01 5.82609005e-01 5.05329308e-02]] cellpar = Cell([[8.692101497795843, -8.332244626448174e-35, 0.0], [4.5387051514967056e-35, 10.524816964820644, 0.0], [0.0, 0.0, 4.773455021739474]]) forces = [[ 2.41475302e-10 -1.14671582e-09 8.67406468e-11] [-2.41475302e-10 1.14671582e-09 8.67406468e-11] [-2.41475302e-10 -1.14671582e-09 -8.67406468e-11] [ 2.41475302e-10 1.14671582e-09 -8.67406468e-11] [-2.41475302e-10 1.14671582e-09 -8.67406468e-11] [ 2.41475302e-10 -1.14671582e-09 -8.67406468e-11] [ 2.41475302e-10 1.14671582e-09 8.67406468e-11] [-2.41475302e-10 -1.14671582e-09 8.67406468e-11] [ 3.14248140e-10 3.26069322e-10 -9.03888210e-11] [-3.14248140e-10 -3.26069322e-10 -9.03888210e-11] [-3.14248140e-10 3.26069322e-10 9.03888210e-11] [ 3.14248140e-10 -3.26069322e-10 9.03888210e-11] [-3.14248140e-10 -3.26069322e-10 9.03888210e-11] [ 3.14248140e-10 3.26069322e-10 9.03888210e-11] [ 3.14248140e-10 -3.26069322e-10 -9.03888210e-11] [-3.14248140e-10 3.26069322e-10 -9.03888210e-11] [ 2.18201234e-10 3.22731785e-10 6.82486232e-10] [-2.18201234e-10 -3.22731785e-10 6.82486232e-10] [-2.18201234e-10 3.22731785e-10 -6.82486232e-10] [ 2.18201234e-10 -3.22731785e-10 -6.82486232e-10] [-2.18201234e-10 -3.22731785e-10 -6.82486232e-10] [ 2.18201234e-10 3.22731785e-10 -6.82486232e-10] [ 2.18201234e-10 -3.22731785e-10 6.82486232e-10] [-2.18201234e-10 3.22731785e-10 6.82486232e-10] [ 1.51674416e-44 3.51718257e-09 2.82419404e-30] [-1.51674416e-44 -3.51718257e-09 1.41209702e-30] [-1.51674416e-44 -3.51718257e-09 0.00000000e+00] [ 1.51674416e-44 3.51718257e-09 0.00000000e+00] [-1.91413699e-09 -2.61803758e-09 -1.20146485e-10] [ 1.91413699e-09 2.61803758e-09 -1.20146485e-10] [ 1.91413699e-09 -2.61803758e-09 1.20146485e-10] [-1.91413699e-09 2.61803758e-09 1.20146485e-10] [ 1.91413699e-09 2.61803758e-09 1.20146485e-10] [-1.91413699e-09 -2.61803758e-09 1.20146485e-10] [-1.91413699e-09 2.61803758e-09 -1.20146485e-10] [ 1.91413699e-09 -2.61803758e-09 -1.20146485e-10]] stress = [-8.74470413e-11 2.63576890e-11 3.52766149e-11 0.00000000e+00 0.00000000e+00 -6.89844299e-32] energy per atom = -6.509904116356132 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0