element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI36_217_g_d Parameter names: ['a', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9828', '0.14770987', '0.51621582'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.14770987 0.14770987 0.51621582] [0.25 0.5 0. ]] spacegroup = 217 cell = [[8.9828, 0, 0], [0, 8.9828, 0], [0, 0, 8.9828]] ========================================= Step Time Energy fmax BFGS: 0 14:29:56 -236.887832 0.4606 BFGS: 1 14:29:56 -236.963054 0.3933 BFGS: 2 14:29:56 -237.176806 0.2062 BFGS: 3 14:29:56 -237.177364 0.2041 BFGS: 4 14:29:56 -237.180296 0.2085 BFGS: 5 14:29:56 -237.213522 0.2625 BFGS: 6 14:29:56 -237.249010 0.3132 BFGS: 7 14:29:56 -237.284863 0.3536 BFGS: 8 14:29:56 -237.320149 0.3808 BFGS: 9 14:29:56 -237.353943 0.3947 BFGS: 10 14:29:56 -237.385649 0.3960 BFGS: 11 14:29:56 -237.415239 0.4095 BFGS: 12 14:29:56 -237.443454 0.4402 BFGS: 13 14:29:56 -237.471920 0.4632 BFGS: 14 14:29:56 -237.504613 0.4596 BFGS: 15 14:29:56 -237.537324 0.4711 BFGS: 16 14:29:56 -237.574417 0.4721 BFGS: 17 14:29:56 -237.618434 0.4606 BFGS: 18 14:29:56 -237.671971 0.4333 BFGS: 19 14:29:56 -237.737954 0.3842 BFGS: 20 14:29:56 -237.820268 0.2988 BFGS: 21 14:29:56 -237.935230 0.1591 BFGS: 22 14:29:56 -237.980063 0.0637 BFGS: 23 14:29:56 -237.976903 0.0364 BFGS: 24 14:29:56 -237.968674 0.0339 BFGS: 25 14:29:56 -237.967966 0.0337 BFGS: 26 14:29:57 -237.961391 0.0758 BFGS: 27 14:29:57 -237.951730 0.1508 BFGS: 28 14:29:57 -237.951679 0.2069 BFGS: 29 14:29:57 -237.931989 0.3084 BFGS: 30 14:29:57 -237.974295 0.3069 BFGS: 31 14:29:57 -238.017839 0.3020 BFGS: 32 14:29:57 -238.061034 0.2968 BFGS: 33 14:29:57 -238.103849 0.2906 BFGS: 34 14:29:57 -238.145803 0.2844 BFGS: 35 14:29:57 -238.187125 0.2772 BFGS: 36 14:29:57 -238.227252 0.2705 BFGS: 37 14:29:57 -238.266927 0.2617 BFGS: 38 14:29:57 -238.304490 0.2561 BFGS: 39 14:29:57 -238.343192 0.2426 BFGS: 40 14:29:57 -238.376061 0.2439 BFGS: 41 14:29:57 -238.413321 0.2267 BFGS: 42 14:29:57 -238.445013 0.2229 BFGS: 43 14:29:57 -238.477758 0.2110 BFGS: 44 14:29:57 -238.507838 0.2028 BFGS: 45 14:29:57 -238.537239 0.1917 BFGS: 46 14:29:57 -238.564552 0.1819 BFGS: 47 14:29:57 -238.590709 0.1704 BFGS: 48 14:29:57 -238.614787 0.1597 BFGS: 49 14:29:57 -238.637540 0.1474 BFGS: 50 14:29:57 -238.658017 0.1362 BFGS: 51 14:29:57 -238.677201 0.1227 BFGS: 52 14:29:57 -238.693663 0.1115 BFGS: 53 14:29:57 -238.709260 0.0962 BFGS: 54 14:29:57 -238.721020 0.0864 BFGS: 55 14:29:57 -238.733428 0.0669 BFGS: 56 14:29:57 -238.739467 0.0613 BFGS: 57 14:29:57 -238.748374 0.0377 BFGS: 58 14:29:57 -238.750087 0.0308 BFGS: 59 14:29:58 -238.753368 0.0096 BFGS: 60 14:29:58 -238.751264 0.0039 BFGS: 61 14:29:58 -238.752605 0.0015 BFGS: 62 14:29:58 -238.752295 0.0003 BFGS: 63 14:29:58 -238.752284 0.0001 BFGS: 64 14:29:58 -238.752287 0.0000 BFGS: 65 14:29:58 -238.752287 0.0000 BFGS: 66 14:29:58 -238.752287 0.0000 Minimization converged after 66 steps. Maximum force component: 1.1952997857160801e-10 eV/Angstrom Maximum stress component: 3.474172181035574e-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 = [[1.38319174e-01 1.38319174e-01 5.64952782e-01] [8.61680826e-01 8.61680826e-01 5.64952782e-01] [8.61680826e-01 1.38319174e-01 4.35047218e-01] [1.38319174e-01 8.61680826e-01 4.35047218e-01] [5.64952782e-01 1.38319174e-01 1.38319174e-01] [5.64952782e-01 8.61680826e-01 8.61680826e-01] [4.35047218e-01 8.61680826e-01 1.38319174e-01] [4.35047218e-01 1.38319174e-01 8.61680826e-01] [1.38319174e-01 5.64952782e-01 1.38319174e-01] [8.61680826e-01 5.64952782e-01 8.61680826e-01] [1.38319174e-01 4.35047218e-01 8.61680826e-01] [8.61680826e-01 4.35047218e-01 1.38319174e-01] [6.38319174e-01 6.38319174e-01 6.49527822e-02] [3.61680826e-01 3.61680826e-01 6.49527822e-02] [3.61680826e-01 6.38319174e-01 9.35047218e-01] [6.38319174e-01 3.61680826e-01 9.35047218e-01] [6.49527822e-02 6.38319174e-01 6.38319174e-01] [6.49527822e-02 3.61680826e-01 3.61680826e-01] [9.35047218e-01 3.61680826e-01 6.38319174e-01] [9.35047218e-01 6.38319174e-01 3.61680826e-01] [6.38319174e-01 6.49527822e-02 6.38319174e-01] [3.61680826e-01 6.49527822e-02 3.61680826e-01] [6.38319174e-01 9.35047218e-01 3.61680826e-01] [3.61680826e-01 9.35047218e-01 6.38319174e-01] [2.50000000e-01 5.00000000e-01 9.88754531e-17] [7.50000000e-01 5.00000000e-01 9.88754531e-17] [4.94377265e-17 2.50000000e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 2.47188633e-17 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.88754531e-17] [5.00000000e-01 7.50000000e-01 9.88754531e-17] [2.50000000e-01 2.47188633e-17 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [4.94377265e-17 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[8.429091612221558, -3.0417999064119553e-32, 9.342585752816355e-35], [-4.406161050468621e-32, 8.429091612221557, -3.776168951820501e-18], [-1.3989224397863421e-33, -3.7761689518204956e-18, 8.429091612221558]]) forces = [[ 1.19529979e-10 1.19529979e-10 8.23366081e-12] [-1.19529979e-10 -1.19529979e-10 8.23366081e-12] [-1.19529979e-10 1.19529979e-10 -8.23366081e-12] [ 1.19529979e-10 -1.19529979e-10 -8.23366081e-12] [ 8.23366081e-12 1.19529979e-10 1.19529979e-10] [ 8.23366081e-12 -1.19529979e-10 -1.19529979e-10] [-8.23366081e-12 -1.19529979e-10 1.19529979e-10] [-8.23366081e-12 1.19529979e-10 -1.19529979e-10] [ 1.19529979e-10 8.23366081e-12 1.19529979e-10] [-1.19529979e-10 8.23366081e-12 -1.19529979e-10] [ 1.19529979e-10 -8.23366081e-12 -1.19529979e-10] [-1.19529979e-10 -8.23366081e-12 1.19529979e-10] [ 1.19529979e-10 1.19529979e-10 8.23366081e-12] [-1.19529979e-10 -1.19529979e-10 8.23366081e-12] [-1.19529979e-10 1.19529979e-10 -8.23366081e-12] [ 1.19529979e-10 -1.19529979e-10 -8.23366081e-12] [ 8.23366081e-12 1.19529979e-10 1.19529979e-10] [ 8.23366081e-12 -1.19529979e-10 -1.19529979e-10] [-8.23366081e-12 -1.19529979e-10 1.19529979e-10] [-8.23366081e-12 1.19529979e-10 -1.19529979e-10] [ 1.19529979e-10 8.23366081e-12 1.19529979e-10] [-1.19529979e-10 8.23366081e-12 -1.19529979e-10] [ 1.19529979e-10 -8.23366081e-12 -1.19529979e-10] [-1.19529979e-10 -8.23366081e-12 1.19529979e-10] [ 1.08052439e-29 5.54115070e-31 5.54115070e-31] [ 1.44069918e-29 -1.10823014e-30 1.10823014e-30] [ 1.10823014e-30 -2.54892932e-29 5.54115070e-31] [ 1.10823014e-30 4.04504001e-29 -1.81214717e-47] [-1.52381644e-30 5.54115070e-31 3.21386741e-29] [ 6.66760510e-63 5.54115070e-31 -5.76279673e-29] [ 1.10823014e-30 1.10823014e-30 -5.54115070e-31] [ 7.61908221e-31 1.71775672e-29 1.52381644e-30] [ 9.14289865e-30 -1.10823014e-30 1.10823014e-30] [ 2.54892932e-29 1.66234521e-30 5.54115070e-31] [-8.73647884e-64 -2.35827371e-48 5.26409316e-30] [ 1.10823014e-30 -1.66234521e-30 2.21646028e-30]] stress = [ 3.47417218e-11 3.47417218e-11 3.47417218e-11 -3.52840239e-29 -4.16361106e-33 -1.64969342e-50] energy per atom = -6.535994872414268 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0