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 17:17:34 -79.258543 0.920259 BFGS: 1 17:17:34 -79.325569 0.819568 BFGS: 2 17:17:35 -79.521229 0.519486 BFGS: 3 17:17:35 -79.628511 0.283245 BFGS: 4 17:17:35 -79.664178 0.198407 BFGS: 5 17:17:35 -79.676597 0.160897 BFGS: 6 17:17:35 -79.694480 0.110712 BFGS: 7 17:17:35 -79.702924 0.085317 BFGS: 8 17:17:35 -79.700930 0.048805 BFGS: 9 17:17:35 -79.700340 0.027202 BFGS: 10 17:17:35 -79.700084 0.030709 BFGS: 11 17:17:35 -79.699536 0.037747 BFGS: 12 17:17:35 -79.698840 0.045759 BFGS: 13 17:17:36 -79.698237 0.053381 BFGS: 14 17:17:36 -79.698343 0.062667 BFGS: 15 17:17:36 -79.699509 0.044924 BFGS: 16 17:17:36 -79.700852 0.041734 BFGS: 17 17:17:36 -79.701565 0.032440 BFGS: 18 17:17:36 -79.701827 0.044522 BFGS: 19 17:17:36 -79.688173 0.184749 BFGS: 20 17:17:37 -79.703050 0.042551 BFGS: 21 17:17:37 -79.702890 0.037630 BFGS: 22 17:17:37 -79.701487 0.023497 BFGS: 23 17:17:37 -79.700449 0.011851 BFGS: 24 17:17:37 -79.699994 0.002662 BFGS: 25 17:17:37 -79.700028 0.002623 BFGS: 26 17:17:38 -79.700050 0.002873 BFGS: 27 17:17:38 -79.700081 0.003149 BFGS: 28 17:17:38 -79.700133 0.003415 BFGS: 29 17:17:39 -79.700202 0.003338 BFGS: 30 17:17:39 -79.700254 0.002438 BFGS: 31 17:17:39 -79.700241 0.000965 BFGS: 32 17:17:39 -79.700197 0.000283 BFGS: 33 17:17:39 -79.700178 0.000025 BFGS: 34 17:17:40 -79.700176 0.000004 BFGS: 35 17:17:40 -79.700176 0.000000 BFGS: 36 17:17:40 -79.700176 0.000000 Minimization converged after 36 steps. Maximum force component: 2.004447186148233e-09 eV/Angstrom Maximum stress component: 2.2344529761956265e-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 1.48576882e-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([[4.908783935132482, -3.034014658248928e-36, -1.2287314321556334e-50], [-4.0961347983989e-36, 4.908783935132482, 7.153447497656277e-17], [1.683432027342449e-50, 9.894773903248952e-17, 6.844207497469047]]) forces = [[ 2.00444719e-09 -1.48660439e-09 -3.09624453e-10] [-2.00444719e-09 1.48660439e-09 -3.09624453e-10] [ 1.48660439e-09 2.00444719e-09 -3.09624453e-10] [-1.48660439e-09 -2.00444719e-09 -3.09624453e-10] [-2.00444719e-09 -1.48660439e-09 3.09624453e-10] [ 2.00444719e-09 1.48660439e-09 3.09624453e-10] [-1.48660439e-09 2.00444719e-09 3.09624453e-10] [ 1.48660439e-09 -2.00444719e-09 3.09624453e-10] [ 2.24217355e-10 2.24217355e-10 3.26746318e-27] [-2.24217355e-10 -2.24217355e-10 -3.26746318e-27] [-2.24217355e-10 2.24217355e-10 3.26780063e-27] [ 2.24217355e-10 -2.24217355e-10 -3.26206405e-27]] stress = [ 2.23445298e-10 2.23445298e-10 1.25118520e-10 -1.83998209e-25 4.86674202e-62 4.99187928e-62] energy per atom = -6.545668252417877 =============================================== ==== 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 17:17:43 -79.154158 0.486452 BFGS: 1 17:17:43 -79.173781 0.532735 BFGS: 2 17:17:44 -79.271396 0.643378 BFGS: 3 17:17:44 -79.335182 0.786139 BFGS: 4 17:17:45 -79.386502 0.605484 BFGS: 5 17:17:45 -79.430485 0.378244 BFGS: 6 17:17:45 -79.507017 0.595026 BFGS: 7 17:17:46 -79.574928 0.545167 BFGS: 8 17:17:46 -79.615534 0.282964 BFGS: 9 17:17:47 -79.618490 0.119306 BFGS: 10 17:17:47 -79.618632 0.097540 BFGS: 11 17:17:48 -79.619837 0.200208 BFGS: 12 17:17:48 -79.624172 0.325370 BFGS: 13 17:17:49 -79.626741 0.567931 BFGS: 14 17:17:50 -79.643659 0.615922 BFGS: 15 17:17:50 -79.663747 0.530982 BFGS: 16 17:17:51 -79.680586 0.374848 BFGS: 17 17:17:51 -79.691734 0.189419 BFGS: 18 17:17:52 -79.696860 0.100637 BFGS: 19 17:17:53 -79.694983 0.112765 BFGS: 20 17:17:53 -79.697642 0.101144 BFGS: 21 17:17:54 -79.698440 0.073416 BFGS: 22 17:17:54 -79.626475 0.498814 BFGS: 23 17:17:54 -79.698754 0.025728 BFGS: 24 17:17:54 -79.698738 0.023384 BFGS: 25 17:17:54 -79.698741 0.019505 BFGS: 26 17:17:54 -79.698748 0.017881 BFGS: 27 17:17:54 -79.698816 0.034504 BFGS: 28 17:17:54 -79.698992 0.055911 BFGS: 29 17:17:55 -79.699346 0.064213 BFGS: 30 17:17:55 -79.699768 0.046151 BFGS: 31 17:17:55 -79.700069 0.017385 BFGS: 32 17:17:55 -79.700172 0.002792 BFGS: 33 17:17:55 -79.700180 0.000457 BFGS: 34 17:17:55 -79.700177 0.000206 BFGS: 35 17:17:55 -79.700176 0.000020 BFGS: 36 17:17:55 -79.700176 0.000001 BFGS: 37 17:17:55 -79.700176 0.000000 BFGS: 38 17:17:55 -79.700176 0.000000 BFGS: 39 17:17:55 -79.700176 0.000000 Minimization converged after 39 steps. Maximum force component: 6.562542968014906e-10 eV/Angstrom Maximum stress component: 9.83493419101402e-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([[4.908783934434763, -1.3847144067838153e-35, -4.215740476357277e-37], [2.4793575233858026e-36, 4.908783934434758, 5.272461505975937e-18], [1.4315785867348675e-37, 7.41759081326635e-18, 6.844207497976043]]) forces = [[ 8.85447778e-12 -6.27483907e-10 4.07411478e-10] [-8.85447778e-12 6.27483907e-10 4.07411478e-10] [ 6.27483907e-10 8.85447778e-12 4.07411478e-10] [-6.27483907e-10 -8.85447778e-12 4.07411478e-10] [-8.85447778e-12 -6.27483907e-10 -4.07411478e-10] [ 8.85447778e-12 6.27483907e-10 -4.07411478e-10] [-6.27483907e-10 8.85447778e-12 -4.07411478e-10] [ 6.27483907e-10 -8.85447778e-12 -4.07411478e-10] [ 6.56254297e-10 6.56254297e-10 7.04874275e-28] [-6.56254297e-10 -6.56254297e-10 -7.04874275e-28] [-6.56254297e-10 6.56254297e-10 7.04874275e-28] [ 6.56254297e-10 -6.56254297e-10 -7.04874275e-28]] stress = [ 9.76849975e-12 9.76849975e-12 -9.83493419e-12 -5.43526090e-29 -2.34802842e-32 3.21192731e-50] energy per atom = -6.545668252436617 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0