element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_194_ghk_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.0903', '1.0201976', '0.46758449', '0.24575132', '0.41647772', '0.43139423', '0.39644944'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.46758449 0.93516898 0.25 ] [0.24575132 0.49150264 0.41647772] [0.43139423 0.86278846 0.39644944]] spacegroup = 194 cell = [[10.0903, 0, 0], [-5.04515, 8.7384561318061, 0], [0, 0, 10.2941]] ========================================= Step Time Energy fmax BFGS: 0 17:36:29 -234.021162 38.784273 BFGS: 1 17:36:30 -234.286259 11.670078 BFGS: 2 17:36:30 -232.695819 4.933776 BFGS: 3 17:36:30 -234.096187 3.765964 BFGS: 4 17:36:30 -235.802141 2.667090 BFGS: 5 17:36:31 -226.733352 18.666873 BFGS: 6 17:36:31 -236.011266 3.073154 BFGS: 7 17:36:31 -236.050800 5.456209 BFGS: 8 17:36:31 -236.105694 1.137885 BFGS: 9 17:36:32 -236.134541 0.758399 BFGS: 10 17:36:34 -236.265596 4.872397 BFGS: 11 17:36:36 -236.010877 10.941596 BFGS: 12 17:36:37 -236.325657 1.227658 BFGS: 13 17:36:39 -236.336756 1.133644 BFGS: 14 17:36:40 -236.066248 12.761050 BFGS: 15 17:36:41 -236.346467 1.003963 BFGS: 16 17:36:42 -236.352857 0.840289 BFGS: 17 17:36:42 -236.351276 1.603051 BFGS: 18 17:36:43 -236.363489 0.234848 BFGS: 19 17:36:44 -236.365332 0.139183 BFGS: 20 17:36:46 -236.369171 0.416334 BFGS: 21 17:36:46 -236.372997 0.454127 BFGS: 22 17:36:48 -236.380999 0.261116 BFGS: 23 17:36:49 -236.384200 0.186149 BFGS: 24 17:36:51 -236.389067 0.257702 BFGS: 25 17:36:52 -236.396722 0.445945 BFGS: 26 17:36:53 -236.406227 0.562659 BFGS: 27 17:36:55 -236.413684 0.406875 BFGS: 28 17:36:56 -236.413929 0.150565 BFGS: 29 17:36:57 -236.413450 0.094221 BFGS: 30 17:36:58 -236.413318 0.073336 BFGS: 31 17:36:59 -236.413464 0.137111 BFGS: 32 17:36:59 -236.414279 0.252454 BFGS: 33 17:37:00 -236.416021 0.358146 BFGS: 34 17:37:01 -236.418379 0.411267 BFGS: 35 17:37:02 -236.421919 0.437249 BFGS: 36 17:37:03 -236.425633 0.452107 BFGS: 37 17:37:04 -236.429362 0.459331 BFGS: 38 17:37:06 -236.433043 0.457309 BFGS: 39 17:37:07 -236.436593 0.443551 BFGS: 40 17:37:08 -236.439960 0.417015 BFGS: 41 17:37:09 -236.443196 0.377814 BFGS: 42 17:37:10 -236.445899 0.316594 BFGS: 43 17:37:11 -236.448059 0.238404 BFGS: 44 17:37:12 -236.449582 0.147118 BFGS: 45 17:37:12 -236.450325 0.047112 BFGS: 46 17:37:14 -236.450308 0.004709 BFGS: 47 17:37:15 -236.450215 0.003915 BFGS: 48 17:37:16 -236.450035 0.001841 BFGS: 49 17:37:17 -236.450009 0.001692 BFGS: 50 17:37:18 -236.449995 0.001047 BFGS: 51 17:37:19 -236.449997 0.000853 BFGS: 52 17:37:20 -236.450004 0.000191 BFGS: 53 17:37:20 -236.450006 0.000054 BFGS: 54 17:37:21 -236.450007 0.000046 BFGS: 55 17:37:22 -236.450006 0.000031 BFGS: 56 17:37:23 -236.450006 0.000008 BFGS: 57 17:37:23 -236.450006 0.000001 BFGS: 58 17:37:24 -236.450006 0.000000 BFGS: 59 17:37:25 -236.450006 0.000000 BFGS: 60 17:37:26 -236.450006 0.000000 Minimization converged after 60 steps. Maximum force component: 7.458201158913922e-10 eV/Angstrom Maximum stress component: 1.404814192667213e-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 = [[5.00000000e-01 7.22452484e-34 0.00000000e+00] [1.00000000e+00 5.00000000e-01 3.04181752e-52] [5.00000000e-01 5.00000000e-01 1.92114790e-52] [5.00000000e-01 7.30593900e-34 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.70447235e-01 9.40894470e-01 2.50000000e-01] [5.91055301e-02 5.29552765e-01 2.50000000e-01] [4.70447235e-01 5.29552765e-01 2.50000000e-01] [5.29552765e-01 5.91055301e-02 7.50000000e-01] [9.40894470e-01 4.70447235e-01 7.50000000e-01] [5.29552765e-01 4.70447235e-01 7.50000000e-01] [2.47775491e-01 4.95550982e-01 4.05512649e-01] [5.04449018e-01 7.52224509e-01 4.05512649e-01] [2.47775491e-01 7.52224509e-01 4.05512649e-01] [7.52224509e-01 5.04449018e-01 9.05512649e-01] [4.95550982e-01 2.47775491e-01 9.05512649e-01] [7.52224509e-01 2.47775491e-01 9.05512649e-01] [4.95550982e-01 2.47775491e-01 5.94487351e-01] [7.52224509e-01 5.04449018e-01 5.94487351e-01] [7.52224509e-01 2.47775491e-01 5.94487351e-01] [5.04449018e-01 7.52224509e-01 9.44873507e-02] [2.47775491e-01 4.95550982e-01 9.44873507e-02] [2.47775491e-01 7.52224509e-01 9.44873507e-02] [4.33336646e-01 8.66673292e-01 3.91592615e-01] [1.33326708e-01 5.66663354e-01 3.91592615e-01] [4.33336646e-01 5.66663354e-01 3.91592615e-01] [5.66663354e-01 1.33326708e-01 8.91592615e-01] [8.66673292e-01 4.33336646e-01 8.91592615e-01] [5.66663354e-01 4.33336646e-01 8.91592615e-01] [8.66673292e-01 4.33336646e-01 6.08407385e-01] [5.66663354e-01 1.33326708e-01 6.08407385e-01] [5.66663354e-01 4.33336646e-01 6.08407385e-01] [1.33326708e-01 5.66663354e-01 1.08407385e-01] [4.33336646e-01 8.66673292e-01 1.08407385e-01] [4.33336646e-01 5.66663354e-01 1.08407385e-01]] cellpar = Cell([[9.850324639135914, 3.523414737215356e-17, 4.7418135385594325e-36], [-4.925162319567957, 8.530631373015469, 1.581784937115077e-36], [1.9375454563071133e-36, -1.3890283674608283e-34, 10.434248856628884]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.93680424e-28 -4.29772903e-12 -1.99136466e-48] [ 3.72194251e-12 2.14886451e-12 -6.85930917e-31] [-3.72194251e-12 2.14886451e-12 3.42965458e-31] [ 5.93680424e-28 4.29772903e-12 1.71482729e-31] [-3.72194251e-12 -2.14886451e-12 -2.78737530e-48] [ 3.72194251e-12 -2.14886451e-12 -1.02889637e-30] [-4.81309015e-27 1.05479672e-10 8.47498469e-11] [-9.13480756e-11 -5.27398360e-11 8.47498469e-11] [ 9.13480756e-11 -5.27398360e-11 8.47498469e-11] [-3.14393872e-27 -1.05479672e-10 8.47498469e-11] [ 9.13480756e-11 5.27398360e-11 8.47498469e-11] [-9.13480756e-11 5.27398360e-11 8.47498469e-11] [ 9.13480756e-11 5.27398360e-11 -8.47498469e-11] [-1.90579965e-26 -1.05479672e-10 -8.47498469e-11] [-9.13480756e-11 5.27398360e-11 -8.47498469e-11] [-9.13480756e-11 -5.27398360e-11 -8.47498469e-11] [ 3.14393872e-27 1.05479672e-10 -8.47498469e-11] [ 9.13480756e-11 -5.27398360e-11 -8.47498469e-11] [-8.07588599e-26 7.45820116e-10 -6.99973455e-10] [-6.45899167e-10 -3.72910058e-10 -6.99973455e-10] [ 6.45899167e-10 -3.72910058e-10 -6.99973455e-10] [ 1.20500205e-25 -7.45820116e-10 -6.99973455e-10] [ 6.45899167e-10 3.72910058e-10 -6.99973455e-10] [-6.45899167e-10 3.72910058e-10 -6.99973455e-10] [ 6.45899167e-10 3.72910058e-10 6.99973455e-10] [ 1.20500205e-25 -7.45820116e-10 6.99973455e-10] [-6.45899167e-10 3.72910058e-10 6.99973455e-10] [-6.45899167e-10 -3.72910058e-10 6.99973455e-10] [-1.84156436e-25 7.45820116e-10 6.99973455e-10] [ 6.45899167e-10 -3.72910058e-10 6.99973455e-10]] stress = [-6.32285103e-12 -6.32285103e-12 1.40481419e-11 3.02507934e-30 2.84229541e-47 1.41469213e-28] energy per atom = -6.472042624996354 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0