element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_13_abce_g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6809', '1.0008118', '2.0882309', '128.4621', '0.82999829', '0.84805255', '0.27391566', '0.55606765'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0. ] [0. 0.82999829 0.25 ] [0.84805255 0.27391566 0.55606765]] spacegroup = 13 cell = [[4.6809, 0, 0], [0, 4.6847, 0], [-6.0798945259744, 0, 7.6538616131353]] ========================================= Step Time Energy fmax BFGS: 0 15:54:55 -71.452405 2.031908 BFGS: 1 15:54:55 -71.595115 1.061637 BFGS: 2 15:54:55 -71.665332 0.743239 BFGS: 3 15:54:56 -71.693555 0.624359 BFGS: 4 15:54:56 -71.714309 0.337439 BFGS: 5 15:54:56 -71.726489 0.287508 BFGS: 6 15:54:57 -71.757922 0.199891 BFGS: 7 15:54:57 -71.770417 0.224323 BFGS: 8 15:54:57 -71.775091 0.237603 BFGS: 9 15:54:57 -71.795904 0.391032 BFGS: 10 15:54:58 -71.826929 1.015986 BFGS: 11 15:54:58 -71.828013 0.486702 BFGS: 12 15:54:58 -71.851444 0.448451 BFGS: 13 15:54:59 -71.877984 0.424127 BFGS: 14 15:54:59 -71.893736 0.410490 BFGS: 15 15:54:59 -71.897290 0.372009 BFGS: 16 15:54:59 -71.899820 0.190116 BFGS: 17 15:54:59 -71.904524 0.230143 BFGS: 18 15:54:59 -71.908787 0.322534 BFGS: 19 15:54:59 -71.913688 0.296218 BFGS: 20 15:54:59 -71.916554 0.226647 BFGS: 21 15:55:00 -71.918891 0.169162 BFGS: 22 15:55:00 -71.920692 0.081940 BFGS: 23 15:55:00 -71.922015 0.132161 BFGS: 24 15:55:00 -71.923645 0.150347 BFGS: 25 15:55:00 -71.925128 0.111250 BFGS: 26 15:55:00 -71.926130 0.087009 BFGS: 27 15:55:00 -71.927372 0.138751 BFGS: 28 15:55:00 -71.927969 0.132620 BFGS: 29 15:55:00 -71.928118 0.078054 BFGS: 30 15:55:00 -71.928094 0.054836 BFGS: 31 15:55:00 -71.928044 0.052290 BFGS: 32 15:55:00 -71.928168 0.047669 BFGS: 33 15:55:00 -71.929596 0.046313 BFGS: 34 15:55:00 -71.929762 0.036758 BFGS: 35 15:55:00 -71.929802 0.033807 BFGS: 36 15:55:01 -71.929849 0.030436 BFGS: 37 15:55:02 -71.929980 0.026343 BFGS: 38 15:55:02 -71.930111 0.025219 BFGS: 39 15:55:02 -71.930257 0.024476 BFGS: 40 15:55:02 -71.930402 0.021690 BFGS: 41 15:55:03 -71.930513 0.020392 BFGS: 42 15:55:03 -71.930502 0.012878 BFGS: 43 15:55:03 -71.930439 0.003952 BFGS: 44 15:55:03 -71.930415 0.000490 BFGS: 45 15:55:04 -71.930413 0.000026 BFGS: 46 15:55:04 -71.930413 0.000003 BFGS: 47 15:55:05 -71.930413 0.000001 BFGS: 48 15:55:05 -71.930413 0.000000 BFGS: 49 15:55:05 -71.930413 0.000000 BFGS: 50 15:55:05 -71.930413 0.000000 Minimization converged after 50 steps. Maximum force component: 2.408878230756856e-09 eV/Angstrom Maximum stress component: 9.949956963552875e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [9.54647491e-17 1.65172555e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.41777969e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [9.57878764e-17 5.00000000e-01 5.00000000e-01] [9.59773618e-17 7.93205424e-01 2.50000000e-01] [1.91063140e-16 2.06794576e-01 7.50000000e-01] [8.27264504e-01 2.72034309e-01 5.51321421e-01] [1.72735496e-01 2.72034309e-01 9.48678579e-01] [1.72735496e-01 7.27965691e-01 4.48678579e-01] [8.27264504e-01 7.27965691e-01 5.13214213e-02]] cellpar = Cell([[4.651865888657415, -2.8777045309504968e-18, 0.23473023523929742], [-3.0062900915852036e-18, 4.66404346900432, 7.039826906438323e-20], [-5.65622619596977, 3.844642706255263e-18, 7.4700857766137725]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.22373807e-29 1.82434002e-10 -1.91743273e-28] [ 9.22373807e-29 -1.82434002e-10 1.91743273e-28] [-5.65524103e-10 -1.74432276e-09 -2.40887823e-09] [ 5.65524103e-10 -1.74432276e-09 2.40887823e-09] [ 5.65524103e-10 1.74432276e-09 2.40887823e-09] [-5.65524103e-10 1.74432276e-09 -2.40887823e-09]] stress = [-6.31288601e-11 -4.94344699e-11 -9.94995696e-11 5.65752989e-29 2.89459781e-11 -2.91935036e-29] energy per atom = -5.898187971472076 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0