element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP12_33_2a_a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.097', '1.3947224', '1.0023936', '0.9872638', '0.45381962', '0.29653077', '0.84060886', '0.79860566', '0.45389665', '0.95649465', '0.37519346', '0.99958257'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.9872638 0.45381962 0.29653077] [0.84060886 0.79860566 0.45389665] [0.95649465 0.37519346 0.99958257]] spacegroup = 33 cell = [[5.097, 0, 0], [0, 7.1089, 0], [0, 0, 5.1092]] ========================================= Step Time Energy fmax BFGS: 0 15:07:00 -79.265898 0.8309 BFGS: 1 15:07:00 -79.319077 0.7633 BFGS: 2 15:07:00 -79.454932 0.4861 BFGS: 3 15:07:00 -79.510181 0.4094 BFGS: 4 15:07:00 -79.532811 1.1426 BFGS: 5 15:07:00 -79.596688 0.3555 BFGS: 6 15:07:00 -79.626520 0.2996 BFGS: 7 15:07:00 -79.648760 0.3430 BFGS: 8 15:07:00 -79.687169 0.5832 BFGS: 9 15:07:00 -79.702019 1.0412 BFGS: 10 15:07:00 -79.706343 0.8617 BFGS: 11 15:07:00 -79.726975 0.4769 BFGS: 12 15:07:00 -79.777842 1.5553 BFGS: 13 15:07:00 -79.815214 1.7281 BFGS: 14 15:07:00 -79.842424 1.3453 BFGS: 15 15:07:00 -79.858990 1.1207 BFGS: 16 15:07:00 -79.869241 0.2686 BFGS: 17 15:07:00 -79.870322 0.6358 BFGS: 18 15:07:00 -79.871204 0.6404 BFGS: 19 15:07:00 -79.872302 0.2247 BFGS: 20 15:07:00 -79.873525 0.2107 BFGS: 21 15:07:00 -79.875886 0.7436 BFGS: 22 15:07:00 -79.879001 1.0318 BFGS: 23 15:07:00 -79.880854 0.6025 BFGS: 24 15:07:00 -79.881334 0.1066 BFGS: 25 15:07:01 -79.881389 0.0883 BFGS: 26 15:07:01 -79.881326 0.2706 BFGS: 27 15:07:01 -79.881069 0.3770 BFGS: 28 15:07:01 -79.880741 0.2890 BFGS: 29 15:07:01 -79.880693 0.0764 BFGS: 30 15:07:01 -79.880945 0.0642 BFGS: 31 15:07:01 -79.881359 0.1394 BFGS: 32 15:07:01 -79.881945 0.1575 BFGS: 33 15:07:01 -79.882494 0.0956 BFGS: 34 15:07:01 -79.882764 0.0295 BFGS: 35 15:07:01 -79.882605 0.1282 BFGS: 36 15:07:01 -79.882151 0.1440 BFGS: 37 15:07:01 -79.881789 0.0743 BFGS: 38 15:07:01 -79.881711 0.0143 BFGS: 39 15:07:01 -79.881731 0.0071 BFGS: 40 15:07:01 -79.881760 0.0222 BFGS: 41 15:07:01 -79.881802 0.0442 BFGS: 42 15:07:01 -79.881836 0.0674 BFGS: 43 15:07:01 -79.881818 0.0751 BFGS: 44 15:07:01 -79.881717 0.0491 BFGS: 45 15:07:01 -79.881622 0.0145 BFGS: 46 15:07:01 -79.881597 0.0012 BFGS: 47 15:07:01 -79.881597 0.0001 BFGS: 48 15:07:01 -79.881597 0.0000 BFGS: 49 15:07:01 -79.881597 0.0000 BFGS: 50 15:07:01 -79.881597 0.0000 BFGS: 51 15:07:01 -79.881597 0.0000 BFGS: 52 15:07:01 -79.881597 0.0000 Minimization converged after 52 steps. Maximum force component: 5.839876669620145e-09 eV/Angstrom Maximum stress component: 1.4742017341522506e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[9.75537122e-01 4.45084997e-01 3.06499129e-01] [2.44628785e-02 5.54915003e-01 8.06499129e-01] [4.75537122e-01 5.49150026e-02 3.06499129e-01] [5.24462878e-01 9.45084997e-01 8.06499129e-01] [8.71488884e-01 8.14155468e-01 4.43182158e-01] [1.28511116e-01 1.85844532e-01 9.43182158e-01] [3.71488884e-01 6.85844532e-01 4.43182158e-01] [6.28511116e-01 3.14155468e-01 9.43182158e-01] [9.41981015e-01 3.75149827e-01 3.28702892e-04] [5.80189853e-02 6.24850173e-01 5.00328703e-01] [4.41981015e-01 1.24850173e-01 3.28702892e-04] [5.58018985e-01 8.75149827e-01 5.00328703e-01]] cellpar = Cell([4.825193803785452, 6.7746124430544405, 4.96792351717893]) forces = [[-4.36243499e-10 2.11008465e-10 -3.59661109e-10] [ 4.36243499e-10 -2.11008465e-10 -3.59661109e-10] [-4.36243499e-10 -2.11008465e-10 -3.59661109e-10] [ 4.36243499e-10 2.11008465e-10 -3.59661109e-10] [-5.69093615e-10 -2.09940330e-10 -1.03456874e-09] [ 5.69093615e-10 2.09940330e-10 -1.03456874e-09] [-5.69093615e-10 2.09940330e-10 -1.03456874e-09] [ 5.69093615e-10 -2.09940330e-10 -1.03456874e-09] [-1.07471996e-09 5.83987667e-09 1.39422927e-09] [ 1.07471996e-09 -5.83987667e-09 1.39422927e-09] [-1.07471996e-09 -5.83987667e-09 1.39422927e-09] [ 1.07471996e-09 5.83987667e-09 1.39422927e-09]] stress = [-1.47420173e-10 -5.10691327e-11 2.84514687e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.560786673693577 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0