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 16:30:37 -71.452405 2.0319 BFGS: 1 16:30:38 -71.595115 1.0616 BFGS: 2 16:30:38 -71.665332 0.7432 BFGS: 3 16:30:38 -71.693555 0.6244 BFGS: 4 16:30:38 -71.714309 0.3374 BFGS: 5 16:30:38 -71.726489 0.2875 BFGS: 6 16:30:38 -71.757922 0.1999 BFGS: 7 16:30:38 -71.770417 0.2243 BFGS: 8 16:30:38 -71.775091 0.2376 BFGS: 9 16:30:39 -71.795904 0.3910 BFGS: 10 16:30:39 -71.826929 1.0160 BFGS: 11 16:30:39 -71.828013 0.4867 BFGS: 12 16:30:40 -71.851444 0.4485 BFGS: 13 16:30:40 -71.877984 0.4241 BFGS: 14 16:30:41 -71.893736 0.4105 BFGS: 15 16:30:41 -71.897290 0.3720 BFGS: 16 16:30:42 -71.899820 0.1901 BFGS: 17 16:30:42 -71.904524 0.2301 BFGS: 18 16:30:43 -71.908787 0.3225 BFGS: 19 16:30:43 -71.913688 0.2962 BFGS: 20 16:30:44 -71.916554 0.2266 BFGS: 21 16:30:44 -71.918891 0.1692 BFGS: 22 16:30:44 -71.920692 0.0819 BFGS: 23 16:30:45 -71.922015 0.1322 BFGS: 24 16:30:45 -71.923645 0.1503 BFGS: 25 16:30:45 -71.925128 0.1113 BFGS: 26 16:30:45 -71.926130 0.0870 BFGS: 27 16:30:46 -71.927372 0.1388 BFGS: 28 16:30:46 -71.927969 0.1326 BFGS: 29 16:30:47 -71.928118 0.0781 BFGS: 30 16:30:47 -71.928094 0.0548 BFGS: 31 16:30:48 -71.928044 0.0523 BFGS: 32 16:30:48 -71.928168 0.0477 BFGS: 33 16:30:49 -71.929596 0.0463 BFGS: 34 16:30:49 -71.929762 0.0368 BFGS: 35 16:30:50 -71.929802 0.0338 BFGS: 36 16:30:50 -71.929849 0.0304 BFGS: 37 16:30:50 -71.929980 0.0263 BFGS: 38 16:30:51 -71.930111 0.0252 BFGS: 39 16:30:51 -71.930257 0.0245 BFGS: 40 16:30:52 -71.930402 0.0217 BFGS: 41 16:30:52 -71.930513 0.0204 BFGS: 42 16:30:52 -71.930502 0.0129 BFGS: 43 16:30:53 -71.930439 0.0040 BFGS: 44 16:30:53 -71.930415 0.0005 BFGS: 45 16:30:54 -71.930413 0.0000 BFGS: 46 16:30:54 -71.930413 0.0000 BFGS: 47 16:30:54 -71.930413 0.0000 BFGS: 48 16:30:55 -71.930413 0.0000 BFGS: 49 16:30:55 -71.930413 0.0000 BFGS: 50 16:30:56 -71.930413 0.0000 Minimization converged after 50 steps. Maximum force component: 2.4672632256402347e-09 eV/Angstrom Maximum stress component: 1.0215509538992785e-10 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] [3.81858996e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 4.96662004e-35] [3.81668091e-16 5.00000000e-01 5.00000000e-01] [1.90626644e-16 7.93205424e-01 2.50000000e-01] [1.52735703e-15 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([[4.6518658886535995, 1.7741901817550456e-18, 0.2347302352573345], [1.7761338550612463e-18, 4.664043469003658, -1.631713531211123e-18], [-5.656226195941256, -5.101266314002433e-18, 7.470085776583692]]) 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] [ 3.59050419e-29 1.88020438e-10 -1.86359976e-29] [-3.59050419e-29 -1.88020438e-10 1.86359976e-29] [-5.99992346e-10 -1.80048776e-09 -2.46726323e-09] [ 5.99992346e-10 -1.80048776e-09 2.46726323e-09] [ 5.99992346e-10 1.80048776e-09 2.46726323e-09] [-5.99992346e-10 1.80048776e-09 -2.46726323e-09]] stress = [-6.43300103e-11 -5.04967535e-11 -1.02155095e-10 -3.43807136e-29 2.99587859e-11 1.76260718e-29] energy per atom = -5.898187971411684 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0