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 17:03:53 -236.542769 3.107662 BFGS: 1 17:03:53 -228.959026 18.344239 BFGS: 2 17:03:54 -236.911478 1.609884 BFGS: 3 17:03:55 -237.053780 0.526171 BFGS: 4 17:03:55 -237.297591 0.536767 BFGS: 5 17:03:56 -237.332438 0.836748 BFGS: 6 17:03:57 -237.355478 0.333464 BFGS: 7 17:03:57 -237.397645 0.523929 BFGS: 8 17:03:58 -237.421008 0.584977 BFGS: 9 17:03:59 -237.481635 0.430606 BFGS: 10 17:03:59 -237.521442 0.225966 BFGS: 11 17:04:00 -237.552944 0.311640 BFGS: 12 17:04:01 -237.588029 0.428814 BFGS: 13 17:04:02 -237.622483 0.387946 BFGS: 14 17:04:02 -237.652024 0.250409 BFGS: 15 17:04:03 -237.671153 0.132040 BFGS: 16 17:04:03 -237.677767 0.137625 BFGS: 17 17:04:04 -237.687805 0.157760 BFGS: 18 17:04:04 -237.694026 0.165996 BFGS: 19 17:04:04 -237.699772 0.117183 BFGS: 20 17:04:05 -237.702826 0.082492 BFGS: 21 17:04:05 -237.705428 0.103089 BFGS: 22 17:04:06 -237.719083 0.603654 BFGS: 23 17:04:06 -233.770213 71.213326 BFGS: 24 17:04:07 -237.720683 0.516346 BFGS: 25 17:04:07 -237.723475 0.551003 BFGS: 26 17:04:08 -237.734581 0.677864 BFGS: 27 17:04:08 -237.737409 0.706530 BFGS: 28 17:04:09 -237.746216 0.595302 BFGS: 29 17:04:09 -237.756237 0.381726 BFGS: 30 17:04:09 -237.767749 0.127385 BFGS: 31 17:04:10 -237.773992 0.169923 BFGS: 32 17:04:10 -237.775552 0.297191 BFGS: 33 17:04:11 -237.777308 0.287218 BFGS: 34 17:04:11 -237.779092 0.352682 BFGS: 35 17:04:12 -237.782742 0.140887 BFGS: 36 17:04:12 -237.786661 0.144005 BFGS: 37 17:04:13 -237.792367 0.067070 BFGS: 38 17:04:13 -237.799311 0.130407 BFGS: 39 17:04:13 -237.806101 0.159966 BFGS: 40 17:04:14 -237.810782 0.091490 BFGS: 41 17:04:14 -237.812290 0.036411 BFGS: 42 17:04:14 -237.811410 0.025358 BFGS: 43 17:04:15 -237.811315 0.031673 BFGS: 44 17:04:15 -237.811277 0.024724 BFGS: 45 17:04:16 -237.811501 0.025310 BFGS: 46 17:04:16 -237.811672 0.028065 BFGS: 47 17:04:17 -237.811881 0.031402 BFGS: 48 17:04:17 -237.812163 0.049970 BFGS: 49 17:04:18 -237.812518 0.081861 BFGS: 50 17:04:18 -237.812827 0.101975 BFGS: 51 17:04:19 -237.812861 0.080952 BFGS: 52 17:04:19 -237.812589 0.030256 BFGS: 53 17:04:19 -237.812477 0.006124 BFGS: 54 17:04:19 -237.812491 0.005002 BFGS: 55 17:04:20 -237.812536 0.012599 BFGS: 56 17:04:20 -237.812639 0.023941 BFGS: 57 17:04:21 -237.812820 0.036070 BFGS: 58 17:04:21 -237.813033 0.038997 BFGS: 59 17:04:22 -237.813127 0.023970 BFGS: 60 17:04:22 -237.813079 0.006345 BFGS: 61 17:04:22 -237.813035 0.000841 BFGS: 62 17:04:23 -237.813026 0.000505 BFGS: 63 17:04:23 -237.813024 0.000515 BFGS: 64 17:04:24 -237.813018 0.000535 BFGS: 65 17:04:24 -237.813012 0.000648 BFGS: 66 17:04:24 -237.813002 0.001268 BFGS: 67 17:04:25 -237.812990 0.002001 BFGS: 68 17:04:25 -237.812983 0.002466 BFGS: 69 17:04:26 -237.812990 0.001940 BFGS: 70 17:04:26 -237.813008 0.000747 BFGS: 71 17:04:26 -237.813018 0.000102 BFGS: 72 17:04:27 -237.813020 0.000002 BFGS: 73 17:04:27 -237.813020 0.000001 BFGS: 74 17:04:28 -237.813020 0.000000 BFGS: 75 17:04:28 -237.813020 0.000000 BFGS: 76 17:04:28 -237.813020 0.000000 BFGS: 77 17:04:29 -237.813020 0.000000 BFGS: 78 17:04:29 -237.813020 0.000000 Minimization converged after 78 steps. Maximum force component: 3.50460655520179e-09 eV/Angstrom Maximum stress component: 8.968746967316163e-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] [0.00000000e+00 7.21620814e-01 2.50000000e-01] [5.00000000e-01 7.78379186e-01 7.50000000e-01] [2.03710231e-33 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([[8.692101497780985, -2.1767444394466023e-35, 0.0], [-1.520162857821787e-35, 10.52481696480966, 0.0], [0.0, 0.0, 4.773455021730682]]) forces = [[ 2.62106051e-10 -1.12347181e-09 6.16783935e-11] [-2.62106051e-10 1.12347181e-09 6.16783935e-11] [-2.62106051e-10 -1.12347181e-09 -6.16783935e-11] [ 2.62106051e-10 1.12347181e-09 -6.16783935e-11] [-2.62106051e-10 1.12347181e-09 -6.16783935e-11] [ 2.62106051e-10 -1.12347181e-09 -6.16783935e-11] [ 2.62106051e-10 1.12347181e-09 6.16783935e-11] [-2.62106051e-10 -1.12347181e-09 6.16783935e-11] [ 3.14402209e-10 3.22185374e-10 -1.06320179e-10] [-3.14402209e-10 -3.22185374e-10 -1.06320179e-10] [-3.14402209e-10 3.22185374e-10 1.06320179e-10] [ 3.14402209e-10 -3.22185374e-10 1.06320179e-10] [-3.14402209e-10 -3.22185374e-10 1.06320179e-10] [ 3.14402209e-10 3.22185374e-10 1.06320179e-10] [ 3.14402209e-10 -3.22185374e-10 -1.06320179e-10] [-3.14402209e-10 3.22185374e-10 -1.06320179e-10] [ 2.40943163e-10 3.33501330e-10 7.15141155e-10] [-2.40943163e-10 -3.33501330e-10 7.15141155e-10] [-2.40943163e-10 3.33501330e-10 -7.15141155e-10] [ 2.40943163e-10 -3.33501330e-10 -7.15141155e-10] [-2.40943163e-10 -3.33501330e-10 -7.15141155e-10] [ 2.40943163e-10 3.33501330e-10 -7.15141155e-10] [ 2.40943163e-10 -3.33501330e-10 7.15141155e-10] [-2.40943163e-10 3.33501330e-10 7.15141155e-10] [-5.06191484e-45 3.50460656e-09 0.00000000e+00] [ 5.06191484e-45 -3.50460656e-09 0.00000000e+00] [ 5.06191484e-45 -3.50460656e-09 0.00000000e+00] [-5.06191484e-45 3.50460656e-09 0.00000000e+00] [-1.89870858e-09 -2.60484912e-09 -1.25650351e-10] [ 1.89870858e-09 2.60484912e-09 -1.25650351e-10] [ 1.89870858e-09 -2.60484912e-09 1.25650351e-10] [-1.89870858e-09 2.60484912e-09 1.25650351e-10] [ 1.89870858e-09 2.60484912e-09 1.25650351e-10] [-1.89870858e-09 -2.60484912e-09 1.25650351e-10] [-1.89870858e-09 2.60484912e-09 -1.25650351e-10] [ 1.89870858e-09 -2.60484912e-09 -1.25650351e-10]] stress = [-8.96874697e-11 2.38471008e-11 3.23560993e-11 0.00000000e+00 0.00000000e+00 -1.80040946e-46] energy per atom = -6.5099041163565845 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0