element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_125_ijlm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', '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: ['12.3665', '0.35354385', '0.8757753', '0.93750359', '0.49806266', '0.40337147', '0.86804411', '0.64494387', '0.52187962', '0.26016419'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.6257753 0.6257753 0. ] [0.68750359 0.68750359 0.5 ] [0.24806266 0. 0.5 ] [0.65337147 0.15337147 0.86804411] [0.39494387 0.27187962 0.26016419]] spacegroup = 125 cell = [[12.3665, 0, 0], [0, 12.3665, 0], [0, 0, 4.3721]] ========================================= Step Time Energy fmax BFGS: 0 18:43:39 -402.123096 4.1385 BFGS: 1 18:43:39 -403.696631 1.1380 BFGS: 2 18:43:39 -404.121230 0.6331 BFGS: 3 18:43:39 -404.257716 0.5476 BFGS: 4 18:43:39 -404.348123 0.3823 BFGS: 5 18:43:39 -404.414149 0.3909 BFGS: 6 18:43:39 -404.458658 0.3302 BFGS: 7 18:43:39 -404.480754 0.2497 BFGS: 8 18:43:39 -404.487421 0.2085 BFGS: 9 18:43:39 -404.489962 0.1972 BFGS: 10 18:43:39 -404.492324 0.1945 BFGS: 11 18:43:39 -404.495319 0.1956 BFGS: 12 18:43:39 -404.499570 0.1963 BFGS: 13 18:43:39 -404.505504 0.1913 BFGS: 14 18:43:39 -404.511880 0.1798 BFGS: 15 18:43:39 -404.518691 0.1643 BFGS: 16 18:43:39 -404.525734 0.1457 BFGS: 17 18:43:39 -404.532859 0.1259 BFGS: 18 18:43:39 -404.539860 0.1175 BFGS: 19 18:43:39 -404.546547 0.1096 BFGS: 20 18:43:39 -404.552696 0.0979 BFGS: 21 18:43:39 -404.558172 0.0844 BFGS: 22 18:43:39 -404.562694 0.0685 BFGS: 23 18:43:39 -404.566069 0.0481 BFGS: 24 18:43:39 -404.568016 0.0398 BFGS: 25 18:43:39 -404.568596 0.0354 BFGS: 26 18:43:39 -404.569573 0.0223 BFGS: 27 18:43:39 -404.569800 0.0194 BFGS: 28 18:43:39 -404.569890 0.0155 BFGS: 29 18:43:39 -404.569918 0.0143 BFGS: 30 18:43:39 -404.569936 0.0135 BFGS: 31 18:43:39 -404.569953 0.0129 BFGS: 32 18:43:39 -404.569992 0.0118 BFGS: 33 18:43:39 -404.570075 0.0152 BFGS: 34 18:43:39 -404.570237 0.0188 BFGS: 35 18:43:39 -404.570447 0.0167 BFGS: 36 18:43:39 -404.570585 0.0082 BFGS: 37 18:43:39 -404.570620 0.0016 BFGS: 38 18:43:39 -404.570623 0.0003 BFGS: 39 18:43:39 -404.570623 0.0001 BFGS: 40 18:43:39 -404.570623 0.0001 BFGS: 41 18:43:39 -404.570623 0.0000 BFGS: 42 18:43:39 -404.570623 0.0000 BFGS: 43 18:43:39 -404.570623 0.0000 BFGS: 44 18:43:39 -404.570623 0.0000 BFGS: 45 18:43:39 -404.570623 0.0000 Minimization converged after 45 steps. Maximum force component: 5.5173204353812175e-09 eV/Angstrom Maximum stress component: 1.5303734560375523e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.26206568e-01 6.26206568e-01 0.00000000e+00] [3.73793432e-01 3.73793432e-01 0.00000000e+00] [3.73793432e-01 6.26206568e-01 0.00000000e+00] [6.26206568e-01 3.73793432e-01 0.00000000e+00] [8.73793432e-01 8.73793432e-01 0.00000000e+00] [1.26206568e-01 1.26206568e-01 0.00000000e+00] [1.26206568e-01 8.73793432e-01 0.00000000e+00] [8.73793432e-01 1.26206568e-01 0.00000000e+00] [6.80894933e-01 6.80894933e-01 5.00000000e-01] [3.19105067e-01 3.19105067e-01 5.00000000e-01] [3.19105067e-01 6.80894933e-01 5.00000000e-01] [6.80894933e-01 3.19105067e-01 5.00000000e-01] [8.19105067e-01 8.19105067e-01 5.00000000e-01] [1.80894933e-01 1.80894933e-01 5.00000000e-01] [1.80894933e-01 8.19105067e-01 5.00000000e-01] [8.19105067e-01 1.80894933e-01 5.00000000e-01] [2.56869104e-01 2.34347906e-33 5.00000000e-01] [7.43130896e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 2.56869104e-01 5.00000000e-01] [2.28482455e-33 7.43130896e-01 5.00000000e-01] [2.43130896e-01 5.00000000e-01 5.00000000e-01] [7.56869104e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.43130896e-01 5.00000000e-01] [5.00000000e-01 7.56869104e-01 5.00000000e-01] [6.58556736e-01 1.58556736e-01 8.63567395e-01] [3.41443264e-01 8.41443264e-01 8.63567395e-01] [8.41443264e-01 6.58556736e-01 8.63567395e-01] [1.58556736e-01 3.41443264e-01 8.63567395e-01] [3.41443264e-01 1.58556736e-01 1.36432605e-01] [6.58556736e-01 8.41443264e-01 1.36432605e-01] [1.58556736e-01 6.58556736e-01 1.36432605e-01] [8.41443264e-01 3.41443264e-01 1.36432605e-01] [3.97077461e-01 2.71390479e-01 2.56605376e-01] [6.02922539e-01 7.28609521e-01 2.56605376e-01] [7.28609521e-01 3.97077461e-01 2.56605376e-01] [2.71390479e-01 6.02922539e-01 2.56605376e-01] [6.02922539e-01 2.71390479e-01 7.43394624e-01] [3.97077461e-01 7.28609521e-01 7.43394624e-01] [2.71390479e-01 3.97077461e-01 7.43394624e-01] [7.28609521e-01 6.02922539e-01 7.43394624e-01] [1.02922539e-01 2.28609521e-01 7.43394624e-01] [8.97077461e-01 7.71390479e-01 7.43394624e-01] [7.71390479e-01 1.02922539e-01 7.43394624e-01] [2.28609521e-01 8.97077461e-01 7.43394624e-01] [8.97077461e-01 2.28609521e-01 2.56605376e-01] [1.02922539e-01 7.71390479e-01 2.56605376e-01] [2.28609521e-01 1.02922539e-01 2.56605376e-01] [7.71390479e-01 8.97077461e-01 2.56605376e-01]] cellpar = Cell([[12.327376696203983, -4.133432797473288e-36, 5.4361821823212173e-39], [5.1985251393711065e-36, 12.327376696203967, 2.8408340100793496e-18], [3.748943953979877e-37, 9.984886500898223e-19, 4.437093183812355]]) forces = [[-4.26323301e-09 -4.26323301e-09 -9.82021074e-28] [ 4.26323301e-09 4.26323301e-09 9.83333668e-28] [ 4.26323301e-09 -4.26323301e-09 -9.82021074e-28] [-4.26323301e-09 4.26323301e-09 9.82896137e-28] [ 4.26323301e-09 4.26323301e-09 9.82021074e-28] [-4.26323301e-09 -4.26323301e-09 -9.83114902e-28] [-4.26323301e-09 4.26323301e-09 9.82021074e-28] [ 4.26323301e-09 -4.26323301e-09 -9.82896137e-28] [ 5.51732044e-09 5.51732044e-09 1.27277463e-27] [-5.51732044e-09 -5.51732044e-09 -1.27096982e-27] [-5.51732044e-09 5.51732044e-09 1.27146204e-27] [ 5.51732044e-09 -5.51732044e-09 -1.27146204e-27] [-5.51732044e-09 -5.51732044e-09 -1.27321217e-27] [ 5.51732044e-09 5.51732044e-09 1.26883685e-27] [ 5.51732044e-09 -5.51732044e-09 -1.26971192e-27] [-5.51732044e-09 5.51732044e-09 1.27036821e-27] [-1.61392009e-09 5.41204936e-46 2.18765584e-31] [ 1.61392009e-09 -5.41106477e-46 2.18765584e-31] [-6.80599318e-46 -1.61392009e-09 -3.72145348e-28] [ 6.80599318e-46 1.61392009e-09 3.72364114e-28] [ 1.61392009e-09 -5.41131092e-46 1.09382792e-31] [-1.61392009e-09 5.41008019e-46 -6.56296752e-31] [ 6.07786596e-31 1.61392009e-09 3.72254731e-28] [ 6.07786596e-31 -1.61392009e-09 -3.72500843e-28] [-4.39806602e-09 -4.39806602e-09 2.80285316e-09] [ 4.39806602e-09 4.39806602e-09 2.80285316e-09] [ 4.39806602e-09 -4.39806602e-09 2.80285316e-09] [-4.39806602e-09 4.39806602e-09 2.80285316e-09] [ 4.39806602e-09 -4.39806602e-09 -2.80285316e-09] [-4.39806602e-09 4.39806602e-09 -2.80285316e-09] [-4.39806602e-09 -4.39806602e-09 -2.80285316e-09] [ 4.39806602e-09 4.39806602e-09 -2.80285316e-09] [ 3.18648713e-09 -3.14419231e-09 -1.43779081e-09] [-3.18648713e-09 3.14419231e-09 -1.43779081e-09] [ 3.14419231e-09 3.18648713e-09 -1.43779081e-09] [-3.14419231e-09 -3.18648713e-09 -1.43779081e-09] [-3.18648713e-09 -3.14419231e-09 1.43779081e-09] [ 3.18648713e-09 3.14419231e-09 1.43779081e-09] [-3.14419231e-09 3.18648713e-09 1.43779081e-09] [ 3.14419231e-09 -3.18648713e-09 1.43779081e-09] [-3.18648713e-09 3.14419231e-09 1.43779081e-09] [ 3.18648713e-09 -3.14419231e-09 1.43779081e-09] [-3.14419231e-09 -3.18648713e-09 1.43779081e-09] [ 3.14419231e-09 3.18648713e-09 1.43779081e-09] [ 3.18648713e-09 3.14419231e-09 -1.43779081e-09] [-3.18648713e-09 -3.14419231e-09 -1.43779081e-09] [ 3.14419231e-09 -3.18648713e-09 -1.43779081e-09] [-3.14419231e-09 3.18648713e-09 -1.43779081e-09]] stress = [-1.53037346e-10 -1.53037346e-10 -6.81569002e-11 6.57853199e-27 1.21842130e-47 -1.30139674e-62] energy per atom = -8.428554638204242 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0