element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP144_224_ij2k_l Parameter names: ['a', 'y1', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.6402', '0.86679988', '0.83285201', '0.47160972', '0.26268769', '0.31553669', '0.90101136', '0.73573295', '0.095456763', '0.56078114'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.61679988 0.11679988] [0.25 0.58285201 0.91714799] [0.22160972 0.22160972 0.01268769] [0.06553669 0.06553669 0.65101136] [0.48573295 0.84545676 0.31078114]] spacegroup = 224 cell = [[12.6402, 0, 0], [0, 12.6402, 0], [0, 0, 12.6402]] ========================================= Step Time Energy fmax BFGS: 0 17:26:45 -892.019091 6.333646 BFGS: 1 17:26:46 -904.349082 3.423384 BFGS: 2 17:26:47 -910.906089 1.960194 BFGS: 3 17:26:47 -914.632313 1.309893 BFGS: 4 17:26:48 -917.311859 1.025139 BFGS: 5 17:26:49 -918.757819 0.529453 BFGS: 6 17:26:49 -919.141698 0.488737 BFGS: 7 17:26:50 -919.394014 0.490736 BFGS: 8 17:26:51 -919.733640 0.527802 BFGS: 9 17:26:51 -920.115682 0.602130 BFGS: 10 17:26:52 -920.376503 0.364434 BFGS: 11 17:26:53 -920.498002 0.174181 BFGS: 12 17:26:54 -920.525524 0.106267 BFGS: 13 17:26:55 -920.544417 0.118918 BFGS: 14 17:26:55 -920.562246 0.085529 BFGS: 15 17:26:56 -920.568832 0.072871 BFGS: 16 17:26:57 -920.571388 0.072380 BFGS: 17 17:26:58 -920.573299 0.074761 BFGS: 18 17:26:59 -920.575542 0.079430 BFGS: 19 17:26:59 -920.577322 0.083791 BFGS: 20 17:27:00 -920.578478 0.085685 BFGS: 21 17:27:00 -920.579625 0.085708 BFGS: 22 17:27:01 -920.581899 0.083942 BFGS: 23 17:27:02 -920.586901 0.081754 BFGS: 24 17:27:02 -920.593952 0.100725 BFGS: 25 17:27:03 -920.601580 0.105582 BFGS: 26 17:27:04 -920.609660 0.103044 BFGS: 27 17:27:04 -920.617949 0.106613 BFGS: 28 17:27:05 -920.626238 0.106779 BFGS: 29 17:27:06 -920.634363 0.104421 BFGS: 30 17:27:06 -920.642200 0.100135 BFGS: 31 17:27:07 -920.649650 0.094324 BFGS: 32 17:27:07 -920.656629 0.087263 BFGS: 33 17:27:08 -920.663063 0.079139 BFGS: 34 17:27:08 -920.668880 0.070075 BFGS: 35 17:27:09 -920.674010 0.060148 BFGS: 36 17:27:09 -920.678380 0.049396 BFGS: 37 17:27:10 -920.681912 0.039647 BFGS: 38 17:27:10 -920.684520 0.030398 BFGS: 39 17:27:10 -920.686096 0.018810 BFGS: 40 17:27:11 -920.686521 0.008572 BFGS: 41 17:27:11 -920.686616 0.006422 BFGS: 42 17:27:12 -920.686789 0.005879 BFGS: 43 17:27:12 -920.686825 0.005045 BFGS: 44 17:27:13 -920.686865 0.003715 BFGS: 45 17:27:13 -920.686901 0.003065 BFGS: 46 17:27:13 -920.686923 0.001249 BFGS: 47 17:27:14 -920.686927 0.000256 BFGS: 48 17:27:14 -920.686927 0.000040 BFGS: 49 17:27:15 -920.686927 0.000003 BFGS: 50 17:27:15 -920.686927 0.000002 BFGS: 51 17:27:15 -920.686927 0.000001 BFGS: 52 17:27:16 -920.686927 0.000000 BFGS: 53 17:27:16 -920.686927 0.000000 BFGS: 54 17:27:17 -920.686927 0.000000 Minimization converged after 54 steps. Maximum force component: 2.579399128894526e-09 eV/Angstrom Maximum stress component: 3.079562560680381e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.25 0.60417017 0.10417017] [0.75 0.39582983 0.10417017] [0.75 0.60417017 0.89582983] [0.25 0.39582983 0.89582983] [0.10417017 0.25 0.60417017] [0.10417017 0.75 0.39582983] [0.89582983 0.75 0.60417017] [0.89582983 0.25 0.39582983] [0.60417017 0.10417017 0.25 ] [0.39582983 0.10417017 0.75 ] [0.60417017 0.89582983 0.75 ] [0.39582983 0.89582983 0.25 ] [0.25 0.89582983 0.39582983] [0.75 0.10417017 0.39582983] [0.75 0.89582983 0.60417017] [0.25 0.10417017 0.60417017] [0.39582983 0.25 0.89582983] [0.39582983 0.75 0.10417017] [0.60417017 0.75 0.89582983] [0.60417017 0.25 0.10417017] [0.89582983 0.39582983 0.25 ] [0.10417017 0.39582983 0.75 ] [0.89582983 0.60417017 0.75 ] [0.10417017 0.60417017 0.25 ] [0.25 0.59386529 0.90613471] [0.75 0.40613471 0.90613471] [0.75 0.59386529 0.09386529] [0.25 0.40613471 0.09386529] [0.90613471 0.25 0.59386529] [0.90613471 0.75 0.40613471] [0.09386529 0.75 0.59386529] [0.09386529 0.25 0.40613471] [0.59386529 0.90613471 0.25 ] [0.40613471 0.90613471 0.75 ] [0.59386529 0.09386529 0.75 ] [0.40613471 0.09386529 0.25 ] [0.25 0.90613471 0.59386529] [0.75 0.09386529 0.59386529] [0.75 0.90613471 0.40613471] [0.25 0.09386529 0.40613471] [0.59386529 0.25 0.90613471] [0.59386529 0.75 0.09386529] [0.40613471 0.75 0.90613471] [0.40613471 0.25 0.09386529] [0.90613471 0.59386529 0.25 ] [0.09386529 0.59386529 0.75 ] [0.90613471 0.40613471 0.75 ] [0.09386529 0.40613471 0.25 ] [0.23043432 0.23043432 0.00279835] [0.76956568 0.76956568 0.00279835] [0.76956568 0.23043432 0.99720165] [0.23043432 0.76956568 0.99720165] [0.00279835 0.23043432 0.23043432] [0.00279835 0.76956568 0.76956568] [0.99720165 0.76956568 0.23043432] [0.99720165 0.23043432 0.76956568] [0.23043432 0.00279835 0.23043432] [0.76956568 0.00279835 0.76956568] [0.23043432 0.99720165 0.76956568] [0.76956568 0.99720165 0.23043432] [0.73043432 0.73043432 0.49720165] [0.26956568 0.26956568 0.49720165] [0.73043432 0.26956568 0.50279835] [0.26956568 0.73043432 0.50279835] [0.73043432 0.50279835 0.26956568] [0.26956568 0.50279835 0.73043432] [0.26956568 0.49720165 0.26956568] [0.73043432 0.49720165 0.73043432] [0.50279835 0.73043432 0.26956568] [0.50279835 0.26956568 0.73043432] [0.49720165 0.73043432 0.73043432] [0.49720165 0.26956568 0.26956568] [0.05944151 0.05944151 0.64256796] [0.94055849 0.94055849 0.64256796] [0.94055849 0.05944151 0.35743204] [0.05944151 0.94055849 0.35743204] [0.64256796 0.05944151 0.05944151] [0.64256796 0.94055849 0.94055849] [0.35743204 0.94055849 0.05944151] [0.35743204 0.05944151 0.94055849] [0.05944151 0.64256796 0.05944151] [0.94055849 0.64256796 0.94055849] [0.05944151 0.35743204 0.94055849] [0.94055849 0.35743204 0.05944151] [0.55944151 0.55944151 0.85743204] [0.44055849 0.44055849 0.85743204] [0.55944151 0.44055849 0.14256796] [0.44055849 0.55944151 0.14256796] [0.55944151 0.14256796 0.44055849] [0.44055849 0.14256796 0.55944151] [0.44055849 0.85743204 0.44055849] [0.55944151 0.85743204 0.55944151] [0.14256796 0.55944151 0.44055849] [0.14256796 0.44055849 0.55944151] [0.85743204 0.55944151 0.55944151] [0.85743204 0.44055849 0.44055849] [0.49530752 0.84991663 0.32000741] [0.50469248 0.15008337 0.32000741] [0.50469248 0.84991663 0.67999259] [0.49530752 0.15008337 0.67999259] [0.32000741 0.49530752 0.84991663] [0.32000741 0.50469248 0.15008337] [0.67999259 0.50469248 0.84991663] [0.67999259 0.49530752 0.15008337] [0.84991663 0.32000741 0.49530752] [0.15008337 0.32000741 0.50469248] [0.84991663 0.67999259 0.50469248] [0.15008337 0.67999259 0.49530752] [0.34991663 0.99530752 0.17999259] [0.65008337 0.00469248 0.17999259] [0.34991663 0.00469248 0.82000741] [0.65008337 0.99530752 0.82000741] [0.99530752 0.82000741 0.65008337] [0.00469248 0.82000741 0.34991663] [0.00469248 0.17999259 0.65008337] [0.99530752 0.17999259 0.34991663] [0.82000741 0.34991663 0.00469248] [0.82000741 0.65008337 0.99530752] [0.17999259 0.34991663 0.99530752] [0.17999259 0.65008337 0.00469248] [0.00469248 0.65008337 0.17999259] [0.99530752 0.34991663 0.17999259] [0.99530752 0.65008337 0.82000741] [0.00469248 0.34991663 0.82000741] [0.17999259 0.00469248 0.65008337] [0.17999259 0.99530752 0.34991663] [0.82000741 0.99530752 0.65008337] [0.82000741 0.00469248 0.34991663] [0.65008337 0.17999259 0.00469248] [0.34991663 0.17999259 0.99530752] [0.65008337 0.82000741 0.99530752] [0.34991663 0.82000741 0.00469248] [0.15008337 0.50469248 0.32000741] [0.84991663 0.49530752 0.32000741] [0.15008337 0.49530752 0.67999259] [0.84991663 0.50469248 0.67999259] [0.50469248 0.67999259 0.84991663] [0.49530752 0.67999259 0.15008337] [0.49530752 0.32000741 0.84991663] [0.50469248 0.32000741 0.15008337] [0.67999259 0.15008337 0.49530752] [0.67999259 0.84991663 0.50469248] [0.32000741 0.15008337 0.50469248] [0.32000741 0.84991663 0.49530752]] cellpar = Cell([[12.562859338100676, -5.262942833059488e-32, -1.9214809032851112e-32], [2.8428138494394473e-32, 12.562859338100676, -5.280909797890346e-19], [-2.9085882982137805e-32, -5.280909797890188e-19, 12.562859338100676]]) forces = [[ 1.65172476e-30 -7.08581239e-10 -7.08581239e-10] [ 8.25862382e-31 7.08581239e-10 -7.08581239e-10] [-4.33577751e-30 -7.08581239e-10 7.08581239e-10] [-1.03232798e-30 7.08581239e-10 7.08581239e-10] [-7.08581239e-10 2.97858434e-29 -7.08581239e-10] [-7.08581239e-10 -2.81341186e-29 7.08581239e-10] [ 7.08581239e-10 2.44177379e-29 -7.08581239e-10] [ 7.08581239e-10 -3.32957585e-29 7.08581239e-10] [-7.08581239e-10 -7.08581239e-10 3.06117058e-29] [ 7.08581239e-10 -7.08581239e-10 3.05697675e-29] [-7.08581239e-10 7.08581239e-10 -3.47410177e-29] [ 7.08581239e-10 7.08581239e-10 -3.30892929e-29] [-3.70986725e-44 7.08581239e-10 7.08581239e-10] [-8.25862382e-31 -7.08581239e-10 7.08581239e-10] [ 4.12931191e-30 7.08581239e-10 -7.08581239e-10] [ 1.23879357e-30 -7.08581239e-10 -7.08581239e-10] [ 7.08581239e-10 -3.08697878e-29 7.08581239e-10] [ 7.08581239e-10 2.97858434e-29 -7.08581239e-10] [-7.08581239e-10 -2.66888595e-29 7.08581239e-10] [-7.08581239e-10 3.30892929e-29 -7.08581239e-10] [ 7.08581239e-10 7.08581239e-10 -3.08181714e-29] [-7.08581239e-10 7.08581239e-10 -2.89599810e-29] [ 7.08581239e-10 -7.08581239e-10 3.28312109e-29] [-7.08581239e-10 -7.08581239e-10 3.30892929e-29] [-8.25862382e-31 1.13907229e-10 -1.13907229e-10] [ 8.25862382e-31 -1.13907229e-10 -1.13907229e-10] [ 8.25862382e-31 1.13907229e-10 1.13907229e-10] [ 2.06465596e-31 -1.13907229e-10 1.13907229e-10] [-1.13907229e-10 -4.78819179e-30 1.13907229e-10] [-1.13907229e-10 3.13646702e-30 -1.13907229e-10] [ 1.13907229e-10 -3.03323423e-30 1.13907229e-10] [ 1.13907229e-10 3.54939822e-30 -1.13907229e-10] [ 1.13907229e-10 -1.13907229e-10 2.67191943e-30] [-1.13907229e-10 -1.13907229e-10 3.54939822e-30] [ 1.13907229e-10 1.13907229e-10 -3.13646702e-30] [-1.13907229e-10 1.13907229e-10 -3.96232941e-30] [ 2.58081995e-31 -1.13907229e-10 1.13907229e-10] [-8.25862382e-31 1.13907229e-10 1.13907229e-10] [-8.25862382e-31 -1.13907229e-10 -1.13907229e-10] [ 5.21478639e-43 1.13907229e-10 -1.13907229e-10] [ 1.13907229e-10 5.61405417e-30 -1.13907229e-10] [ 1.13907229e-10 -3.96232941e-30 1.13907229e-10] [-1.13907229e-10 3.13646702e-30 -1.13907229e-10] [-1.13907229e-10 -3.13646702e-30 1.13907229e-10] [-1.13907229e-10 1.13907229e-10 -3.13646702e-30] [ 1.13907229e-10 1.13907229e-10 -3.96232941e-30] [-1.13907229e-10 -1.13907229e-10 3.13646702e-30] [ 1.13907229e-10 -1.13907229e-10 4.42687700e-30] [-2.42129463e-09 -2.42129463e-09 1.16871179e-09] [ 2.42129463e-09 2.42129463e-09 1.16871179e-09] [ 2.42129463e-09 -2.42129463e-09 -1.16871179e-09] [-2.42129463e-09 2.42129463e-09 -1.16871179e-09] [ 1.16871179e-09 -2.42129463e-09 -2.42129463e-09] [ 1.16871179e-09 2.42129463e-09 2.42129463e-09] [-1.16871179e-09 2.42129463e-09 -2.42129463e-09] [-1.16871179e-09 -2.42129463e-09 2.42129463e-09] [-2.42129463e-09 1.16871179e-09 -2.42129463e-09] [ 2.42129463e-09 1.16871179e-09 2.42129463e-09] [-2.42129463e-09 -1.16871179e-09 2.42129463e-09] [ 2.42129463e-09 -1.16871179e-09 -2.42129463e-09] [-2.42129463e-09 -2.42129463e-09 -1.16871179e-09] [ 2.42129463e-09 2.42129463e-09 -1.16871179e-09] [-2.42129463e-09 2.42129463e-09 1.16871179e-09] [ 2.42129463e-09 -2.42129463e-09 1.16871179e-09] [-2.42129463e-09 1.16871179e-09 2.42129463e-09] [ 2.42129463e-09 1.16871179e-09 -2.42129463e-09] [ 2.42129463e-09 -1.16871179e-09 2.42129463e-09] [-2.42129463e-09 -1.16871179e-09 -2.42129463e-09] [ 1.16871179e-09 -2.42129463e-09 2.42129463e-09] [ 1.16871179e-09 2.42129463e-09 -2.42129463e-09] [-1.16871179e-09 -2.42129463e-09 -2.42129463e-09] [-1.16871179e-09 2.42129463e-09 2.42129463e-09] [ 4.03243028e-10 4.03243028e-10 -1.11161559e-10] [-4.03243028e-10 -4.03243028e-10 -1.11161559e-10] [-4.03243028e-10 4.03243028e-10 1.11161559e-10] [ 4.03243028e-10 -4.03243028e-10 1.11161559e-10] [-1.11161559e-10 4.03243028e-10 4.03243028e-10] [-1.11161559e-10 -4.03243028e-10 -4.03243028e-10] [ 1.11161559e-10 -4.03243028e-10 4.03243028e-10] [ 1.11161559e-10 4.03243028e-10 -4.03243028e-10] [ 4.03243028e-10 -1.11161559e-10 4.03243028e-10] [-4.03243028e-10 -1.11161559e-10 -4.03243028e-10] [ 4.03243028e-10 1.11161559e-10 -4.03243028e-10] [-4.03243028e-10 1.11161559e-10 4.03243028e-10] [ 4.03243028e-10 4.03243028e-10 1.11161559e-10] [-4.03243028e-10 -4.03243028e-10 1.11161559e-10] [ 4.03243028e-10 -4.03243028e-10 -1.11161559e-10] [-4.03243028e-10 4.03243028e-10 -1.11161559e-10] [ 4.03243028e-10 -1.11161559e-10 -4.03243028e-10] [-4.03243028e-10 -1.11161559e-10 4.03243028e-10] [-4.03243028e-10 1.11161559e-10 -4.03243028e-10] [ 4.03243028e-10 1.11161559e-10 4.03243028e-10] [-1.11161559e-10 4.03243028e-10 -4.03243028e-10] [-1.11161559e-10 -4.03243028e-10 4.03243028e-10] [ 1.11161559e-10 4.03243028e-10 4.03243028e-10] [ 1.11161559e-10 -4.03243028e-10 -4.03243028e-10] [-1.99074014e-09 1.97031478e-09 -2.57939913e-09] [ 1.99074014e-09 -1.97031478e-09 -2.57939913e-09] [ 1.99074014e-09 1.97031478e-09 2.57939913e-09] [-1.99074014e-09 -1.97031478e-09 2.57939913e-09] [-2.57939913e-09 -1.99074014e-09 1.97031478e-09] [-2.57939913e-09 1.99074014e-09 -1.97031478e-09] [ 2.57939913e-09 1.99074014e-09 1.97031478e-09] [ 2.57939913e-09 -1.99074014e-09 -1.97031478e-09] [ 1.97031478e-09 -2.57939913e-09 -1.99074014e-09] [-1.97031478e-09 -2.57939913e-09 1.99074014e-09] [ 1.97031478e-09 2.57939913e-09 1.99074014e-09] [-1.97031478e-09 2.57939913e-09 -1.99074014e-09] [ 1.97031478e-09 -1.99074014e-09 2.57939913e-09] [-1.97031478e-09 1.99074014e-09 2.57939913e-09] [ 1.97031478e-09 1.99074014e-09 -2.57939913e-09] [-1.97031478e-09 -1.99074014e-09 -2.57939913e-09] [-1.99074014e-09 -2.57939913e-09 -1.97031478e-09] [ 1.99074014e-09 -2.57939913e-09 1.97031478e-09] [ 1.99074014e-09 2.57939913e-09 -1.97031478e-09] [-1.99074014e-09 2.57939913e-09 1.97031478e-09] [-2.57939913e-09 1.97031478e-09 1.99074014e-09] [-2.57939913e-09 -1.97031478e-09 -1.99074014e-09] [ 2.57939913e-09 1.97031478e-09 -1.99074014e-09] [ 2.57939913e-09 -1.97031478e-09 1.99074014e-09] [ 1.99074014e-09 -1.97031478e-09 2.57939913e-09] [-1.99074014e-09 1.97031478e-09 2.57939913e-09] [-1.99074014e-09 -1.97031478e-09 -2.57939913e-09] [ 1.99074014e-09 1.97031478e-09 -2.57939913e-09] [ 2.57939913e-09 1.99074014e-09 -1.97031478e-09] [ 2.57939913e-09 -1.99074014e-09 1.97031478e-09] [-2.57939913e-09 -1.99074014e-09 -1.97031478e-09] [-2.57939913e-09 1.99074014e-09 1.97031478e-09] [-1.97031478e-09 2.57939913e-09 1.99074014e-09] [ 1.97031478e-09 2.57939913e-09 -1.99074014e-09] [-1.97031478e-09 -2.57939913e-09 -1.99074014e-09] [ 1.97031478e-09 -2.57939913e-09 1.99074014e-09] [-1.97031478e-09 1.99074014e-09 -2.57939913e-09] [ 1.97031478e-09 -1.99074014e-09 -2.57939913e-09] [-1.97031478e-09 -1.99074014e-09 2.57939913e-09] [ 1.97031478e-09 1.99074014e-09 2.57939913e-09] [ 1.99074014e-09 2.57939913e-09 1.97031478e-09] [-1.99074014e-09 2.57939913e-09 -1.97031478e-09] [-1.99074014e-09 -2.57939913e-09 1.97031478e-09] [ 1.99074014e-09 -2.57939913e-09 -1.97031478e-09] [ 2.57939913e-09 -1.97031478e-09 -1.99074014e-09] [ 2.57939913e-09 1.97031478e-09 1.99074014e-09] [-2.57939913e-09 -1.97031478e-09 1.99074014e-09] [-2.57939913e-09 1.97031478e-09 -1.99074014e-09]] stress = [ 3.07956256e-11 3.07956256e-11 3.07956256e-11 6.73527065e-28 2.85859637e-59 -1.19625883e-59] energy per atom = -6.393659216406279 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0