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 16:22:51 -402.123096 4.138533 BFGS: 1 16:22:51 -403.696631 1.137988 BFGS: 2 16:22:51 -404.121230 0.633076 BFGS: 3 16:22:52 -404.257716 0.547645 BFGS: 4 16:22:52 -404.348123 0.382295 BFGS: 5 16:22:52 -404.414149 0.390868 BFGS: 6 16:22:53 -404.458658 0.330231 BFGS: 7 16:22:53 -404.480754 0.249689 BFGS: 8 16:22:53 -404.487421 0.208456 BFGS: 9 16:22:53 -404.489962 0.197180 BFGS: 10 16:22:53 -404.492324 0.194539 BFGS: 11 16:22:53 -404.495319 0.195556 BFGS: 12 16:22:53 -404.499570 0.196260 BFGS: 13 16:22:53 -404.505504 0.191349 BFGS: 14 16:22:54 -404.511880 0.179781 BFGS: 15 16:22:54 -404.518691 0.164258 BFGS: 16 16:22:54 -404.525734 0.145724 BFGS: 17 16:22:54 -404.532859 0.125885 BFGS: 18 16:22:54 -404.539860 0.117524 BFGS: 19 16:22:55 -404.546547 0.109648 BFGS: 20 16:22:55 -404.552696 0.097893 BFGS: 21 16:22:56 -404.558172 0.084387 BFGS: 22 16:22:56 -404.562694 0.068450 BFGS: 23 16:22:56 -404.566069 0.048135 BFGS: 24 16:22:57 -404.568016 0.039827 BFGS: 25 16:22:57 -404.568596 0.035436 BFGS: 26 16:22:57 -404.569573 0.022294 BFGS: 27 16:22:57 -404.569800 0.019392 BFGS: 28 16:22:57 -404.569890 0.015506 BFGS: 29 16:22:57 -404.569918 0.014300 BFGS: 30 16:22:57 -404.569936 0.013472 BFGS: 31 16:22:57 -404.569953 0.012874 BFGS: 32 16:22:58 -404.569992 0.011791 BFGS: 33 16:22:58 -404.570075 0.015176 BFGS: 34 16:22:58 -404.570237 0.018760 BFGS: 35 16:22:58 -404.570447 0.016729 BFGS: 36 16:22:58 -404.570585 0.008250 BFGS: 37 16:22:58 -404.570620 0.001627 BFGS: 38 16:22:59 -404.570623 0.000339 BFGS: 39 16:22:59 -404.570623 0.000150 BFGS: 40 16:22:59 -404.570623 0.000058 BFGS: 41 16:23:00 -404.570623 0.000005 BFGS: 42 16:23:00 -404.570623 0.000000 BFGS: 43 16:23:00 -404.570623 0.000000 BFGS: 44 16:23:01 -404.570623 0.000000 BFGS: 45 16:23:01 -404.570623 0.000000 Minimization converged after 45 steps. Maximum force component: 5.5173386983399075e-09 eV/Angstrom Maximum stress component: 1.5303809662824094e-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 1.73620870e-34] [3.73793432e-01 3.73793432e-01 2.17026087e-35] [3.73793432e-01 6.26206568e-01 2.17026087e-34] [6.26206568e-01 3.73793432e-01 0.00000000e+00] [8.73793432e-01 8.73793432e-01 4.34052174e-34] [1.26206568e-01 1.26206568e-01 1.08513044e-35] [1.26206568e-01 8.73793432e-01 3.90646957e-34] [8.73793432e-01 1.26206568e-01 4.34052174e-35] [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 1.53497879e-33 5.00000000e-01] [7.43130896e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 2.56869104e-01 5.00000000e-01] [0.00000000e+00 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([[12.327376696203979, -3.928443013393529e-36, 5.436182182321413e-39], [6.424616532048244e-36, 12.327376696203963, -1.9275272208124005e-18], [3.7489439539798767e-37, -6.794174940623673e-19, 4.437093183812354]]) forces = [[-4.26324626e-09 -4.26324626e-09 6.66662310e-28] [ 4.26324626e-09 4.26324626e-09 -6.66443544e-28] [ 4.26324626e-09 -4.26324626e-09 6.66587109e-28] [-4.26324626e-09 4.26324626e-09 -6.66662310e-28] [ 4.26324626e-09 4.26324626e-09 -6.66682819e-28] [-4.26324626e-09 -4.26324626e-09 6.66498235e-28] [-4.26324626e-09 4.26324626e-09 -6.66607618e-28] [ 4.26324626e-09 -4.26324626e-09 6.66717001e-28] [ 5.51733870e-09 5.51733870e-09 -8.62699404e-28] [-5.51733870e-09 -5.51733870e-09 8.64011997e-28] [-5.51733870e-09 5.51733870e-09 -8.59199155e-28] [ 5.51733870e-09 -5.51733870e-09 8.67949778e-28] [-5.51733870e-09 -5.51733870e-09 8.63136935e-28] [ 5.51733870e-09 5.51733870e-09 -8.63574466e-28] [ 5.51733870e-09 -5.51733870e-09 8.59199155e-28] [-5.51733870e-09 5.51733870e-09 -8.64449529e-28] [-1.61390050e-09 -9.11679894e-31 -5.46913960e-32] [ 1.61390050e-09 2.12725309e-30 -1.36728490e-31] [-8.41110976e-46 -1.61390050e-09 2.52351918e-28] [ 8.41110976e-46 1.61390050e-09 -2.51914387e-28] [ 1.61390050e-09 2.43114638e-30 2.18765584e-31] [-1.61390050e-09 -2.43114638e-30 -3.31567407e-49] [-1.21557319e-30 1.61390050e-09 -2.52269881e-28] [-8.41110976e-46 -1.61390050e-09 2.52242535e-28] [-4.39806816e-09 -4.39806816e-09 2.80285189e-09] [ 4.39806816e-09 4.39806816e-09 2.80285189e-09] [ 4.39806816e-09 -4.39806816e-09 2.80285189e-09] [-4.39806816e-09 4.39806816e-09 2.80285189e-09] [ 4.39806816e-09 -4.39806816e-09 -2.80285189e-09] [-4.39806816e-09 4.39806816e-09 -2.80285189e-09] [-4.39806816e-09 -4.39806816e-09 -2.80285189e-09] [ 4.39806816e-09 4.39806816e-09 -2.80285189e-09] [ 3.18646557e-09 -3.14419358e-09 -1.43779851e-09] [-3.18646557e-09 3.14419358e-09 -1.43779851e-09] [ 3.14419358e-09 3.18646557e-09 -1.43779851e-09] [-3.14419358e-09 -3.18646557e-09 -1.43779851e-09] [-3.18646557e-09 -3.14419358e-09 1.43779851e-09] [ 3.18646557e-09 3.14419358e-09 1.43779851e-09] [-3.14419358e-09 3.18646557e-09 1.43779851e-09] [ 3.14419358e-09 -3.18646557e-09 1.43779851e-09] [-3.18646557e-09 3.14419358e-09 1.43779851e-09] [ 3.18646557e-09 -3.14419358e-09 1.43779851e-09] [-3.14419358e-09 -3.18646557e-09 1.43779851e-09] [ 3.14419358e-09 3.18646557e-09 1.43779851e-09] [ 3.18646557e-09 3.14419358e-09 -1.43779851e-09] [-3.18646557e-09 -3.14419358e-09 -1.43779851e-09] [ 3.14419358e-09 -3.18646557e-09 -1.43779851e-09] [-3.14419358e-09 3.18646557e-09 -1.43779851e-09]] stress = [-1.53038097e-10 -1.53038097e-10 -6.81580555e-11 -1.16032084e-28 1.21842638e-47 -1.42490000e-63] energy per atom = -8.428554638204226 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0