element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_aef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.1635', '0.72900076', '0.92398441', '153.4978', '0.93326629', '0.62687248', '0.80268559', '0.043703146', '0.5600194', '0.64096423', '0.66369039'] 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. 0. 0. ] [0. 0.06673371 0.25 ] [0.87312752 0.30268559 0.95629685] [0.4399806 0.64096423 0.33630961]] spacegroup = 15 cell = [[11.1635, 0, 0], [0, 8.1382, 0], [-9.2309817169148, 0, 4.6028402700925]] ========================================= Step Time Energy fmax BFGS: 0 22:53:43 -157.741976 2.8282 BFGS: 1 22:53:43 -154.784144 12.2286 BFGS: 2 22:53:43 -158.065230 1.8950 BFGS: 3 22:53:43 -158.143588 2.3895 BFGS: 4 22:53:43 -158.311377 0.4756 BFGS: 5 22:53:43 -158.360105 0.3201 BFGS: 6 22:53:43 -158.391834 0.3382 BFGS: 7 22:53:44 -158.427554 0.5094 BFGS: 8 22:53:44 -158.488099 0.9203 BFGS: 9 22:53:44 -158.535792 0.6227 BFGS: 10 22:53:44 -158.550519 0.1700 BFGS: 11 22:53:44 -158.550267 0.0790 BFGS: 12 22:53:44 -158.550542 0.0940 BFGS: 13 22:53:44 -158.553011 0.1137 BFGS: 14 22:53:44 -158.557846 0.1159 BFGS: 15 22:53:44 -158.562059 0.1041 BFGS: 16 22:53:44 -158.564384 0.0981 BFGS: 17 22:53:44 -158.566548 0.0895 BFGS: 18 22:53:44 -158.570068 0.1288 BFGS: 19 22:53:44 -158.575260 0.2097 BFGS: 20 22:53:44 -158.580071 0.2978 BFGS: 21 22:53:44 -158.583928 0.3111 BFGS: 22 22:53:44 -158.586232 0.2305 BFGS: 23 22:53:44 -158.585552 0.0508 BFGS: 24 22:53:44 -158.585025 0.0499 BFGS: 25 22:53:44 -158.584938 0.0511 BFGS: 26 22:53:44 -158.585488 0.0483 BFGS: 27 22:53:44 -158.586820 0.0447 BFGS: 28 22:53:44 -158.588186 0.0439 BFGS: 29 22:53:44 -158.589354 0.0447 BFGS: 30 22:53:44 -158.590717 0.0451 BFGS: 31 22:53:44 -158.592828 0.0479 BFGS: 32 22:53:44 -158.595493 0.0668 BFGS: 33 22:53:44 -158.597340 0.0827 BFGS: 34 22:53:45 -158.597433 0.0538 BFGS: 35 22:53:45 -158.596425 0.0211 BFGS: 36 22:53:45 -158.595941 0.0187 BFGS: 37 22:53:45 -158.595832 0.0187 BFGS: 38 22:53:45 -158.595621 0.0200 BFGS: 39 22:53:45 -158.595439 0.0333 BFGS: 40 22:53:45 -158.595353 0.0713 BFGS: 41 22:53:45 -158.595763 0.1139 BFGS: 42 22:53:45 -158.596981 0.1279 BFGS: 43 22:53:45 -158.598618 0.1131 BFGS: 44 22:53:45 -158.600553 0.0808 BFGS: 45 22:53:45 -158.602412 0.0359 BFGS: 46 22:53:45 -158.602635 0.0149 BFGS: 47 22:53:45 -158.602677 0.0105 BFGS: 48 22:53:45 -158.602679 0.0113 BFGS: 49 22:53:45 -158.602712 0.0283 BFGS: 50 22:53:45 -158.602813 0.0538 BFGS: 51 22:53:45 -158.603155 0.0953 BFGS: 52 22:53:45 -158.603944 0.1403 BFGS: 53 22:53:45 -158.605332 0.1604 BFGS: 54 22:53:45 -158.606663 0.1110 BFGS: 55 22:53:45 -158.607181 0.0265 BFGS: 56 22:53:45 -158.607171 0.0010 BFGS: 57 22:53:45 -158.607130 0.0008 BFGS: 58 22:53:45 -158.607117 0.0001 BFGS: 59 22:53:45 -158.607114 0.0000 BFGS: 60 22:53:45 -158.607114 0.0000 BFGS: 61 22:53:45 -158.607114 0.0000 BFGS: 62 22:53:46 -158.607114 0.0000 BFGS: 63 22:53:46 -158.607114 0.0000 BFGS: 64 22:53:46 -158.607114 0.0000 Minimization converged after 64 steps. Maximum force component: 1.5311550056041774e-09 eV/Angstrom Maximum stress component: 1.6716207029057297e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.78279725e-32 0.00000000e+00 6.63392587e-33] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.48521057e-18] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 8.08770068e-02 2.50000000e-01] [5.00000000e-01 5.80877007e-01 2.50000000e-01] [1.00000000e+00 9.19122993e-01 7.50000000e-01] [5.00000000e-01 4.19122993e-01 7.50000000e-01] [8.42990508e-01 2.88766961e-01 9.23352858e-01] [1.57009492e-01 2.88766961e-01 5.76647142e-01] [3.42990508e-01 7.88766961e-01 9.23352858e-01] [6.57009492e-01 7.88766961e-01 5.76647142e-01] [1.57009492e-01 7.11233039e-01 7.66471416e-02] [8.42990508e-01 7.11233039e-01 4.23352858e-01] [6.57009492e-01 2.11233039e-01 7.66471416e-02] [3.42990508e-01 2.11233039e-01 4.23352858e-01] [4.53428995e-01 6.44579711e-01 3.52669064e-01] [5.46571005e-01 6.44579711e-01 1.47330936e-01] [9.53428995e-01 1.44579711e-01 3.52669064e-01] [4.65710049e-02 1.44579711e-01 1.47330936e-01] [5.46571005e-01 3.55420289e-01 6.47330936e-01] [4.53428995e-01 3.55420289e-01 8.52669064e-01] [4.65710049e-02 8.55420289e-01 6.47330936e-01] [9.53428995e-01 8.55420289e-01 8.52669064e-01]] cellpar = Cell([[10.89139491106018, 9.559326614790879e-20, 0.09901383867636747], [2.894485542157536e-20, 8.20107138107752, 5.922619214793035e-19], [-8.965637849510012, 1.9978960202482495e-19, 4.590486600522238]]) forces = [[ 3.65335438e-49 1.03512073e-28 7.47539641e-48] [-9.72258854e-29 2.84658202e-28 -2.36759268e-28] [ 2.74937461e-28 2.07024147e-28 2.49946069e-30] [-4.52649036e-28 -2.07024147e-28 2.31760347e-28] [ 2.96364484e-30 -3.77473014e-10 -2.72211516e-29] [ 2.96364484e-30 -3.77473014e-10 -2.72211516e-29] [-8.15695927e-31 3.77473014e-10 2.72406787e-29] [ 1.33225298e-30 3.77473014e-10 2.72602057e-29] [-1.81050460e-10 1.83855333e-10 -5.25932300e-10] [ 1.81050460e-10 1.83855333e-10 5.25932300e-10] [-1.81050460e-10 1.83855333e-10 -5.25932300e-10] [ 1.81050460e-10 1.83855333e-10 5.25932300e-10] [ 1.81050460e-10 -1.83855333e-10 5.25932300e-10] [-1.81050460e-10 -1.83855333e-10 -5.25932300e-10] [ 1.81050460e-10 -1.83855333e-10 5.25932300e-10] [-1.81050460e-10 -1.83855333e-10 -5.25932300e-10] [-1.53115501e-09 1.51064592e-11 -3.10498039e-11] [ 1.53115501e-09 1.51064592e-11 3.10498039e-11] [-1.53115501e-09 1.51064592e-11 -3.10498039e-11] [ 1.53115501e-09 1.51064592e-11 3.10498039e-11] [ 1.53115501e-09 -1.51064592e-11 3.10498039e-11] [-1.53115501e-09 -1.51064592e-11 -3.10498039e-11] [ 1.53115501e-09 -1.51064592e-11 3.10498039e-11] [-1.53115501e-09 -1.51064592e-11 -3.10498039e-11]] stress = [-1.57943096e-11 1.08784116e-11 1.67162070e-11 -2.90234381e-32 1.52138400e-11 7.82758105e-32] energy per atom = -6.5126166398461605 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0