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 20:47:30 -892.019091 6.3336 BFGS: 1 20:47:31 -904.349082 3.4234 BFGS: 2 20:47:31 -910.906089 1.9602 BFGS: 3 20:47:31 -914.632313 1.3099 BFGS: 4 20:47:31 -917.311859 1.0251 BFGS: 5 20:47:31 -918.757819 0.5295 BFGS: 6 20:47:31 -919.141698 0.4887 BFGS: 7 20:47:31 -919.394014 0.4907 BFGS: 8 20:47:31 -919.733640 0.5278 BFGS: 9 20:47:31 -920.115682 0.6021 BFGS: 10 20:47:31 -920.376503 0.3644 BFGS: 11 20:47:31 -920.498002 0.1742 BFGS: 12 20:47:31 -920.525524 0.1063 BFGS: 13 20:47:31 -920.544417 0.1189 BFGS: 14 20:47:31 -920.562246 0.0855 BFGS: 15 20:47:31 -920.568832 0.0729 BFGS: 16 20:47:31 -920.571388 0.0724 BFGS: 17 20:47:31 -920.573299 0.0748 BFGS: 18 20:47:31 -920.575542 0.0794 BFGS: 19 20:47:31 -920.577322 0.0838 BFGS: 20 20:47:32 -920.578478 0.0857 BFGS: 21 20:47:32 -920.579625 0.0857 BFGS: 22 20:47:32 -920.581899 0.0839 BFGS: 23 20:47:32 -920.586901 0.0818 BFGS: 24 20:47:32 -920.593952 0.1007 BFGS: 25 20:47:32 -920.601580 0.1056 BFGS: 26 20:47:32 -920.609660 0.1030 BFGS: 27 20:47:32 -920.617949 0.1066 BFGS: 28 20:47:32 -920.626238 0.1068 BFGS: 29 20:47:32 -920.634363 0.1044 BFGS: 30 20:47:32 -920.642200 0.1001 BFGS: 31 20:47:32 -920.649650 0.0943 BFGS: 32 20:47:32 -920.656629 0.0873 BFGS: 33 20:47:32 -920.663063 0.0791 BFGS: 34 20:47:32 -920.668880 0.0701 BFGS: 35 20:47:32 -920.674010 0.0601 BFGS: 36 20:47:32 -920.678380 0.0494 BFGS: 37 20:47:32 -920.681912 0.0396 BFGS: 38 20:47:32 -920.684520 0.0304 BFGS: 39 20:47:33 -920.686096 0.0188 BFGS: 40 20:47:33 -920.686521 0.0086 BFGS: 41 20:47:33 -920.686616 0.0064 BFGS: 42 20:47:33 -920.686789 0.0059 BFGS: 43 20:47:33 -920.686825 0.0050 BFGS: 44 20:47:33 -920.686865 0.0037 BFGS: 45 20:47:33 -920.686901 0.0031 BFGS: 46 20:47:33 -920.686923 0.0012 BFGS: 47 20:47:33 -920.686927 0.0003 BFGS: 48 20:47:33 -920.686927 0.0000 BFGS: 49 20:47:33 -920.686927 0.0000 BFGS: 50 20:47:33 -920.686927 0.0000 BFGS: 51 20:47:33 -920.686927 0.0000 BFGS: 52 20:47:33 -920.686927 0.0000 BFGS: 53 20:47:33 -920.686927 0.0000 BFGS: 54 20:47:33 -920.686927 0.0000 Minimization converged after 54 steps. Maximum force component: 2.579370550481742e-09 eV/Angstrom Maximum stress component: 3.079652057492592e-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([[12.56285933810068, 8.929465229271507e-32, -2.3613138602157553e-32], [-7.245533567342892e-32, 12.56285933810068, -6.810095664660914e-19], [2.3619608538503388e-32, -6.810095664661469e-19, 12.56285933810068]]) forces = [[ 2.75449966e-42 -7.08587621e-10 -7.08587621e-10] [ 1.03232798e-31 7.08587621e-10 -7.08587621e-10] [-4.12931191e-31 -7.08587621e-10 7.08587621e-10] [-4.12931191e-31 7.08587621e-10 7.08587621e-10] [-7.08587621e-10 3.82563863e-29 -7.08587621e-10] [-7.08587621e-10 -3.88241667e-29 7.08587621e-10] [ 7.08587621e-10 3.79983043e-29 -7.08587621e-10] [ 7.08587621e-10 -3.87209339e-29 7.08587621e-10] [-7.08587621e-10 -7.08587621e-10 3.84112355e-29] [ 7.08587621e-10 -7.08587621e-10 3.79983043e-29] [-7.08587621e-10 7.08587621e-10 -3.85144683e-29] [ 7.08587621e-10 7.08587621e-10 -3.86177011e-29] [-2.06465596e-31 7.08587621e-10 7.08587621e-10] [ 5.41895076e-42 -7.08587621e-10 7.08587621e-10] [ 4.12931191e-31 7.08587621e-10 -7.08587621e-10] [ 2.06465596e-31 -7.08587621e-10 -7.08587621e-10] [ 7.08587621e-10 -3.82047699e-29 7.08587621e-10] [ 7.08587621e-10 3.87209339e-29 -7.08587621e-10] [-7.08587621e-10 -3.79983043e-29 7.08587621e-10] [-7.08587621e-10 3.88757831e-29 -7.08587621e-10] [ 7.08587621e-10 7.08587621e-10 -3.82047699e-29] [-7.08587621e-10 7.08587621e-10 -3.79983043e-29] [ 7.08587621e-10 -7.08587621e-10 3.84112355e-29] [-7.08587621e-10 -7.08587621e-10 3.86177011e-29] [-8.25862382e-31 1.13892467e-10 -1.13892467e-10] [-7.22629585e-31 -1.13892467e-10 -1.13892467e-10] [ 3.09698393e-31 1.13892467e-10 1.13892467e-10] [ 1.03232798e-30 -1.13892467e-10 1.13892467e-10] [-1.13892467e-10 -5.86420339e-30 1.13892467e-10] [-1.13892467e-10 6.17390179e-30 -1.13892467e-10] [ 1.13892467e-10 -6.58683298e-30 1.13892467e-10] [ 1.13892467e-10 6.07066899e-30 -1.13892467e-10] [ 1.13892467e-10 -1.13892467e-10 5.14157381e-30] [-1.13892467e-10 -1.13892467e-10 5.60612140e-30] [ 1.13892467e-10 1.13892467e-10 -7.30946256e-30] [-1.13892467e-10 1.13892467e-10 -5.34803940e-30] [ 1.23879357e-30 -1.13892467e-10 1.13892467e-10] [ 1.13556078e-30 1.13892467e-10 1.13892467e-10] [ 4.42735312e-43 -1.13892467e-10 -1.13892467e-10] [-8.25862382e-31 1.13892467e-10 -1.13892467e-10] [ 1.13892467e-10 6.07066899e-30 -1.13892467e-10] [ 1.13892467e-10 -5.76097060e-30 1.13892467e-10] [-1.13892467e-10 6.17390179e-30 -1.13892467e-10] [-1.13892467e-10 -6.58683298e-30 1.13892467e-10] [-1.13892467e-10 1.13892467e-10 -4.52217702e-30] [ 1.13892467e-10 1.13892467e-10 -5.14157381e-30] [-1.13892467e-10 -1.13892467e-10 6.38036738e-30] [ 1.13892467e-10 -1.13892467e-10 5.34803940e-30] [-2.42128876e-09 -2.42128876e-09 1.16871078e-09] [ 2.42128876e-09 2.42128876e-09 1.16871078e-09] [ 2.42128876e-09 -2.42128876e-09 -1.16871078e-09] [-2.42128876e-09 2.42128876e-09 -1.16871078e-09] [ 1.16871078e-09 -2.42128876e-09 -2.42128876e-09] [ 1.16871078e-09 2.42128876e-09 2.42128876e-09] [-1.16871078e-09 2.42128876e-09 -2.42128876e-09] [-1.16871078e-09 -2.42128876e-09 2.42128876e-09] [-2.42128876e-09 1.16871078e-09 -2.42128876e-09] [ 2.42128876e-09 1.16871078e-09 2.42128876e-09] [-2.42128876e-09 -1.16871078e-09 2.42128876e-09] [ 2.42128876e-09 -1.16871078e-09 -2.42128876e-09] [-2.42128876e-09 -2.42128876e-09 -1.16871078e-09] [ 2.42128876e-09 2.42128876e-09 -1.16871078e-09] [-2.42128876e-09 2.42128876e-09 1.16871078e-09] [ 2.42128876e-09 -2.42128876e-09 1.16871078e-09] [-2.42128876e-09 1.16871078e-09 2.42128876e-09] [ 2.42128876e-09 1.16871078e-09 -2.42128876e-09] [ 2.42128876e-09 -1.16871078e-09 2.42128876e-09] [-2.42128876e-09 -1.16871078e-09 -2.42128876e-09] [ 1.16871078e-09 -2.42128876e-09 2.42128876e-09] [ 1.16871078e-09 2.42128876e-09 -2.42128876e-09] [-1.16871078e-09 -2.42128876e-09 -2.42128876e-09] [-1.16871078e-09 2.42128876e-09 2.42128876e-09] [ 4.03272589e-10 4.03272589e-10 -1.11151262e-10] [-4.03272589e-10 -4.03272589e-10 -1.11151262e-10] [-4.03272589e-10 4.03272589e-10 1.11151262e-10] [ 4.03272589e-10 -4.03272589e-10 1.11151262e-10] [-1.11151262e-10 4.03272589e-10 4.03272589e-10] [-1.11151262e-10 -4.03272589e-10 -4.03272589e-10] [ 1.11151262e-10 -4.03272589e-10 4.03272589e-10] [ 1.11151262e-10 4.03272589e-10 -4.03272589e-10] [ 4.03272589e-10 -1.11151262e-10 4.03272589e-10] [-4.03272589e-10 -1.11151262e-10 -4.03272589e-10] [ 4.03272589e-10 1.11151262e-10 -4.03272589e-10] [-4.03272589e-10 1.11151262e-10 4.03272589e-10] [ 4.03272589e-10 4.03272589e-10 1.11151262e-10] [-4.03272589e-10 -4.03272589e-10 1.11151262e-10] [ 4.03272589e-10 -4.03272589e-10 -1.11151262e-10] [-4.03272589e-10 4.03272589e-10 -1.11151262e-10] [ 4.03272589e-10 -1.11151262e-10 -4.03272589e-10] [-4.03272589e-10 -1.11151262e-10 4.03272589e-10] [-4.03272589e-10 1.11151262e-10 -4.03272589e-10] [ 4.03272589e-10 1.11151262e-10 4.03272589e-10] [-1.11151262e-10 4.03272589e-10 -4.03272589e-10] [-1.11151262e-10 -4.03272589e-10 4.03272589e-10] [ 1.11151262e-10 4.03272589e-10 4.03272589e-10] [ 1.11151262e-10 -4.03272589e-10 -4.03272589e-10] [-1.99073096e-09 1.97032387e-09 -2.57937055e-09] [ 1.99073096e-09 -1.97032387e-09 -2.57937055e-09] [ 1.99073096e-09 1.97032387e-09 2.57937055e-09] [-1.99073096e-09 -1.97032387e-09 2.57937055e-09] [-2.57937055e-09 -1.99073096e-09 1.97032387e-09] [-2.57937055e-09 1.99073096e-09 -1.97032387e-09] [ 2.57937055e-09 1.99073096e-09 1.97032387e-09] [ 2.57937055e-09 -1.99073096e-09 -1.97032387e-09] [ 1.97032387e-09 -2.57937055e-09 -1.99073096e-09] [-1.97032387e-09 -2.57937055e-09 1.99073096e-09] [ 1.97032387e-09 2.57937055e-09 1.99073096e-09] [-1.97032387e-09 2.57937055e-09 -1.99073096e-09] [ 1.97032387e-09 -1.99073096e-09 2.57937055e-09] [-1.97032387e-09 1.99073096e-09 2.57937055e-09] [ 1.97032387e-09 1.99073096e-09 -2.57937055e-09] [-1.97032387e-09 -1.99073096e-09 -2.57937055e-09] [-1.99073096e-09 -2.57937055e-09 -1.97032387e-09] [ 1.99073096e-09 -2.57937055e-09 1.97032387e-09] [ 1.99073096e-09 2.57937055e-09 -1.97032387e-09] [-1.99073096e-09 2.57937055e-09 1.97032387e-09] [-2.57937055e-09 1.97032387e-09 1.99073096e-09] [-2.57937055e-09 -1.97032387e-09 -1.99073096e-09] [ 2.57937055e-09 1.97032387e-09 -1.99073096e-09] [ 2.57937055e-09 -1.97032387e-09 1.99073096e-09] [ 1.99073096e-09 -1.97032387e-09 2.57937055e-09] [-1.99073096e-09 1.97032387e-09 2.57937055e-09] [-1.99073096e-09 -1.97032387e-09 -2.57937055e-09] [ 1.99073096e-09 1.97032387e-09 -2.57937055e-09] [ 2.57937055e-09 1.99073096e-09 -1.97032387e-09] [ 2.57937055e-09 -1.99073096e-09 1.97032387e-09] [-2.57937055e-09 -1.99073096e-09 -1.97032387e-09] [-2.57937055e-09 1.99073096e-09 1.97032387e-09] [-1.97032387e-09 2.57937055e-09 1.99073096e-09] [ 1.97032387e-09 2.57937055e-09 -1.99073096e-09] [-1.97032387e-09 -2.57937055e-09 -1.99073096e-09] [ 1.97032387e-09 -2.57937055e-09 1.99073096e-09] [-1.97032387e-09 1.99073096e-09 -2.57937055e-09] [ 1.97032387e-09 -1.99073096e-09 -2.57937055e-09] [-1.97032387e-09 -1.99073096e-09 2.57937055e-09] [ 1.97032387e-09 1.99073096e-09 2.57937055e-09] [ 1.99073096e-09 2.57937055e-09 1.97032387e-09] [-1.99073096e-09 2.57937055e-09 -1.97032387e-09] [-1.99073096e-09 -2.57937055e-09 1.97032387e-09] [ 1.99073096e-09 -2.57937055e-09 -1.97032387e-09] [ 2.57937055e-09 -1.97032387e-09 -1.99073096e-09] [ 2.57937055e-09 1.97032387e-09 1.99073096e-09] [-2.57937055e-09 -1.97032387e-09 1.99073096e-09] [-2.57937055e-09 1.97032387e-09 -1.99073096e-09]] stress = [3.07965206e-11 3.07965206e-11 3.07965206e-11 6.15297561e-30 2.08263037e-34 2.40657932e-53] energy per atom = -6.393659216406289 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0