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 16:10:53 -402.123096 4.138533 BFGS: 1 16:10:53 -403.696631 1.137988 BFGS: 2 16:10:54 -404.121230 0.633076 BFGS: 3 16:10:54 -404.257716 0.547645 BFGS: 4 16:10:54 -404.348123 0.382295 BFGS: 5 16:10:55 -404.414149 0.390868 BFGS: 6 16:10:55 -404.458658 0.330231 BFGS: 7 16:10:55 -404.480754 0.249689 BFGS: 8 16:10:55 -404.487421 0.208456 BFGS: 9 16:10:56 -404.489962 0.197180 BFGS: 10 16:10:56 -404.492324 0.194539 BFGS: 11 16:10:56 -404.495319 0.195556 BFGS: 12 16:10:56 -404.499570 0.196260 BFGS: 13 16:10:57 -404.505504 0.191349 BFGS: 14 16:10:57 -404.511880 0.179781 BFGS: 15 16:10:57 -404.518691 0.164258 BFGS: 16 16:10:57 -404.525734 0.145724 BFGS: 17 16:10:57 -404.532859 0.125885 BFGS: 18 16:10:58 -404.539860 0.117524 BFGS: 19 16:10:58 -404.546547 0.109648 BFGS: 20 16:10:58 -404.552696 0.097893 BFGS: 21 16:10:59 -404.558172 0.084387 BFGS: 22 16:10:59 -404.562694 0.068450 BFGS: 23 16:10:59 -404.566069 0.048135 BFGS: 24 16:10:59 -404.568016 0.039827 BFGS: 25 16:11:00 -404.568596 0.035436 BFGS: 26 16:11:00 -404.569573 0.022294 BFGS: 27 16:11:00 -404.569800 0.019392 BFGS: 28 16:11:00 -404.569890 0.015506 BFGS: 29 16:11:01 -404.569918 0.014300 BFGS: 30 16:11:01 -404.569936 0.013472 BFGS: 31 16:11:01 -404.569953 0.012874 BFGS: 32 16:11:01 -404.569992 0.011791 BFGS: 33 16:11:02 -404.570075 0.015176 BFGS: 34 16:11:02 -404.570237 0.018760 BFGS: 35 16:11:02 -404.570447 0.016729 BFGS: 36 16:11:03 -404.570585 0.008250 BFGS: 37 16:11:03 -404.570620 0.001627 BFGS: 38 16:11:03 -404.570623 0.000339 BFGS: 39 16:11:03 -404.570623 0.000150 BFGS: 40 16:11:04 -404.570623 0.000058 BFGS: 41 16:11:04 -404.570623 0.000005 BFGS: 42 16:11:04 -404.570623 0.000000 BFGS: 43 16:11:04 -404.570623 0.000000 BFGS: 44 16:11:04 -404.570623 0.000000 BFGS: 45 16:11:05 -404.570623 0.000000 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