element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP12_92_b_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.0168', '1.3894714', '0.30283022', '0.23778777', '0.11033928', '0.18216985'] Parameter values for parameter set 1: ['5.1391', '1.4015489', '0.28644073', '0.24374505', '0.078395954', '0.16640477'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.23778777 0.11033928 0.18216985] [0.30283022 0.30283022 0. ]] spacegroup = 92 cell = [[5.0168, 0, 0], [0, 5.0168, 0], [0, 0, 6.9707]] ========================================= Step Time Energy fmax BFGS: 0 15:06:59 -79.258543 0.9203 BFGS: 1 15:06:59 -79.325569 0.8196 BFGS: 2 15:06:59 -79.521229 0.5195 BFGS: 3 15:06:59 -79.628511 0.2832 BFGS: 4 15:06:59 -79.664178 0.1984 BFGS: 5 15:06:59 -79.676597 0.1609 BFGS: 6 15:06:59 -79.694480 0.1107 BFGS: 7 15:06:59 -79.702924 0.0853 BFGS: 8 15:06:59 -79.700930 0.0488 BFGS: 9 15:06:59 -79.700340 0.0272 BFGS: 10 15:06:59 -79.700084 0.0307 BFGS: 11 15:06:59 -79.699536 0.0377 BFGS: 12 15:06:59 -79.698840 0.0458 BFGS: 13 15:06:59 -79.698237 0.0534 BFGS: 14 15:06:59 -79.698343 0.0627 BFGS: 15 15:07:00 -79.699509 0.0449 BFGS: 16 15:07:00 -79.700852 0.0417 BFGS: 17 15:07:00 -79.701565 0.0324 BFGS: 18 15:07:00 -79.701827 0.0445 BFGS: 19 15:07:00 -79.688173 0.1847 BFGS: 20 15:07:00 -79.703050 0.0426 BFGS: 21 15:07:00 -79.702890 0.0376 BFGS: 22 15:07:00 -79.701487 0.0235 BFGS: 23 15:07:00 -79.700449 0.0119 BFGS: 24 15:07:00 -79.699994 0.0027 BFGS: 25 15:07:00 -79.700028 0.0026 BFGS: 26 15:07:00 -79.700050 0.0029 BFGS: 27 15:07:00 -79.700081 0.0031 BFGS: 28 15:07:00 -79.700133 0.0034 BFGS: 29 15:07:00 -79.700202 0.0033 BFGS: 30 15:07:00 -79.700254 0.0024 BFGS: 31 15:07:01 -79.700241 0.0010 BFGS: 32 15:07:01 -79.700197 0.0003 BFGS: 33 15:07:01 -79.700178 0.0000 BFGS: 34 15:07:01 -79.700176 0.0000 BFGS: 35 15:07:01 -79.700176 0.0000 BFGS: 36 15:07:01 -79.700176 0.0000 Minimization converged after 36 steps. Maximum force component: 2.0045563859757115e-09 eV/Angstrom Maximum stress component: 2.2348131301323987e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.38791168e-01 1.05693268e-01 1.78841639e-01] [7.61208832e-01 8.94306732e-01 6.78841639e-01] [3.94306732e-01 7.38791168e-01 4.28841639e-01] [6.05693268e-01 2.61208832e-01 9.28841639e-01] [2.61208832e-01 6.05693268e-01 7.11583612e-02] [7.38791168e-01 3.94306732e-01 5.71158361e-01] [1.05693268e-01 2.38791168e-01 8.21158361e-01] [8.94306732e-01 7.61208832e-01 3.21158361e-01] [3.00972088e-01 3.00972088e-01 2.04073373e-32] [6.99027912e-01 6.99027912e-01 5.00000000e-01] [1.99027912e-01 8.00972088e-01 2.50000000e-01] [8.00972088e-01 1.99027912e-01 7.50000000e-01]] cellpar = Cell([[4.908783935132535, -2.1448260492916005e-36, 1.0866525483701131e-37], [-1.2889373246552302e-36, 4.908783935132529, 1.323464248701703e-19], [-2.6621900394783712e-49, 1.8567512553158845e-19, 6.84420749746882]]) forces = [[ 2.00455639e-09 -1.48680557e-09 -3.10038304e-10] [-2.00455639e-09 1.48680557e-09 -3.10038304e-10] [ 1.48680557e-09 2.00455639e-09 -3.10038304e-10] [-1.48680557e-09 -2.00455639e-09 -3.10038304e-10] [-2.00455639e-09 -1.48680557e-09 3.10038304e-10] [ 2.00455639e-09 1.48680557e-09 3.10038304e-10] [-1.48680557e-09 2.00455639e-09 3.10038304e-10] [ 1.48680557e-09 -2.00455639e-09 3.10038304e-10] [ 2.24088907e-10 2.24088907e-10 6.04169304e-30] [-2.24088907e-10 -2.24088907e-10 -6.04169304e-30] [-2.24088907e-10 2.24088907e-10 6.04169304e-30] [ 2.24088907e-10 -2.24088907e-10 -7.05402949e-30]] stress = [2.23481313e-10 2.23481313e-10 1.25121088e-10 3.45472757e-27 4.69605684e-32 3.85431277e-49] energy per atom = -6.545668252417751 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.24374505 0.07839595 0.16640477] [0.28644073 0.28644073 0. ]] spacegroup = 92 cell = [[5.1391, 0, 0], [0, 5.1391, 0], [0, 0, 7.2027]] ========================================= Step Time Energy fmax BFGS: 0 15:07:04 -79.154158 0.4865 BFGS: 1 15:07:04 -79.173781 0.5327 BFGS: 2 15:07:04 -79.271396 0.6434 BFGS: 3 15:07:05 -79.335182 0.7861 BFGS: 4 15:07:05 -79.386502 0.6055 BFGS: 5 15:07:05 -79.430485 0.3782 BFGS: 6 15:07:05 -79.507017 0.5950 BFGS: 7 15:07:05 -79.574928 0.5452 BFGS: 8 15:07:05 -79.615534 0.2830 BFGS: 9 15:07:06 -79.618490 0.1193 BFGS: 10 15:07:06 -79.618632 0.0975 BFGS: 11 15:07:06 -79.619837 0.2002 BFGS: 12 15:07:06 -79.624172 0.3254 BFGS: 13 15:07:07 -79.626741 0.5679 BFGS: 14 15:07:07 -79.643659 0.6159 BFGS: 15 15:07:07 -79.663747 0.5310 BFGS: 16 15:07:07 -79.680586 0.3748 BFGS: 17 15:07:08 -79.691734 0.1894 BFGS: 18 15:07:08 -79.696860 0.1006 BFGS: 19 15:07:08 -79.694983 0.1128 BFGS: 20 15:07:09 -79.697642 0.1011 BFGS: 21 15:07:09 -79.698440 0.0734 BFGS: 22 15:07:09 -79.626475 0.4988 BFGS: 23 15:07:09 -79.698754 0.0257 BFGS: 24 15:07:10 -79.698738 0.0234 BFGS: 25 15:07:10 -79.698741 0.0195 BFGS: 26 15:07:10 -79.698748 0.0179 BFGS: 27 15:07:11 -79.698816 0.0345 BFGS: 28 15:07:11 -79.698992 0.0559 BFGS: 29 15:07:11 -79.699346 0.0642 BFGS: 30 15:07:11 -79.699768 0.0462 BFGS: 31 15:07:11 -79.700069 0.0174 BFGS: 32 15:07:11 -79.700172 0.0028 BFGS: 33 15:07:11 -79.700180 0.0005 BFGS: 34 15:07:11 -79.700177 0.0002 BFGS: 35 15:07:12 -79.700176 0.0000 BFGS: 36 15:07:12 -79.700176 0.0000 BFGS: 37 15:07:12 -79.700176 0.0000 BFGS: 38 15:07:12 -79.700176 0.0000 BFGS: 39 15:07:13 -79.700176 0.0000 Minimization converged after 39 steps. Maximum force component: 6.561552360638936e-10 eV/Angstrom Maximum stress component: 9.85834962109316e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.23879117 0.10569327 0.17884164] [0.76120883 0.89430673 0.67884164] [0.39430673 0.73879117 0.42884164] [0.60569327 0.26120883 0.92884164] [0.26120883 0.60569327 0.07115836] [0.73879117 0.39430673 0.57115836] [0.10569327 0.23879117 0.82115836] [0.89430673 0.76120883 0.32115836] [0.30097209 0.30097209 0. ] [0.69902791 0.69902791 0.5 ] [0.19902791 0.80097209 0.25 ] [0.80097209 0.19902791 0.75 ]] cellpar = Cell([[4.90878393443458, 5.031036566935011e-36, -2.04992364746586e-39], [-1.257362551261254e-36, 4.908783934434584, -6.576763912562815e-18], [6.647788938677846e-38, -9.182263713574235e-18, 6.844207497975481]]) forces = [[ 8.88165016e-12 -6.27758163e-10 4.07030307e-10] [-8.88165016e-12 6.27758163e-10 4.07030307e-10] [ 6.27758163e-10 8.88165016e-12 4.07030307e-10] [-6.27758163e-10 -8.88165016e-12 4.07030307e-10] [-8.88165016e-12 -6.27758163e-10 -4.07030307e-10] [ 8.88165016e-12 6.27758163e-10 -4.07030307e-10] [-6.27758163e-10 8.88165016e-12 -4.07030307e-10] [ 6.27758163e-10 -8.88165016e-12 -4.07030307e-10] [ 6.56155236e-10 6.56155236e-10 -8.79113470e-28] [-6.56155236e-10 -6.56155236e-10 8.79113470e-28] [-6.56155236e-10 6.56155236e-10 -8.80463252e-28] [ 6.56155236e-10 -6.56155236e-10 8.76413906e-28]] stress = [ 9.77820870e-12 9.77820870e-12 -9.85834962e-12 9.31605820e-29 -2.93503553e-33 -2.40894548e-50] energy per atom = -6.545668252436676 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0