element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_cef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.015', '0.54795341', '0.97758181', '67.5815', '0.054632339', '0.79267659', '0.37735705', '0.19245877', '0.1876095', '0.85790264', '0.68693783'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.80463234 0.25 ] [0.23513536 0.62735705 0.19245877] [0.12454733 0.10790264 0.68693783]] spacegroup = 15 cell = [[9.015, 0, 0], [0, 4.9398, 0], [-5.6540225226049, 0, 8.1468389497938]] ========================================= Step Time Energy fmax BFGS: 0 15:47:53 -182.106834 1.003860 BFGS: 1 15:47:54 -182.239168 0.673700 BFGS: 2 15:47:54 -182.356853 0.346681 BFGS: 3 15:47:54 -182.366215 0.280609 BFGS: 4 15:47:54 -182.374153 0.196859 BFGS: 5 15:47:54 -182.378183 0.165455 BFGS: 6 15:47:54 -182.387129 0.126604 BFGS: 7 15:47:54 -182.391269 0.092128 BFGS: 8 15:47:54 -182.393721 0.088523 BFGS: 9 15:47:54 -182.395169 0.086945 BFGS: 10 15:47:54 -182.396922 0.108987 BFGS: 11 15:47:54 -182.399240 0.139669 BFGS: 12 15:47:54 -182.402565 0.141705 BFGS: 13 15:47:54 -182.405830 0.094599 BFGS: 14 15:47:54 -182.407683 0.087416 BFGS: 15 15:47:55 -182.408323 0.079760 BFGS: 16 15:47:55 -182.408683 0.073129 BFGS: 17 15:47:55 -182.409428 0.060660 BFGS: 18 15:47:55 -182.410840 0.087803 BFGS: 19 15:47:55 -182.412911 0.101753 BFGS: 20 15:47:55 -182.414583 0.068731 BFGS: 21 15:47:56 -182.415192 0.044463 BFGS: 22 15:47:56 -182.415299 0.044574 BFGS: 23 15:47:56 -182.415363 0.043857 BFGS: 24 15:47:57 -182.415552 0.041399 BFGS: 25 15:47:57 -182.415957 0.048015 BFGS: 26 15:47:57 -182.416816 0.070467 BFGS: 27 15:47:57 -182.418054 0.074730 BFGS: 28 15:47:57 -182.418998 0.045310 BFGS: 29 15:47:58 -182.419292 0.017314 BFGS: 30 15:47:58 -182.419337 0.019549 BFGS: 31 15:47:58 -182.419356 0.020069 BFGS: 32 15:47:58 -182.419418 0.020630 BFGS: 33 15:47:58 -182.419539 0.020239 BFGS: 34 15:47:58 -182.419772 0.023330 BFGS: 35 15:47:58 -182.420037 0.020438 BFGS: 36 15:47:58 -182.420186 0.009127 BFGS: 37 15:47:58 -182.420216 0.005213 BFGS: 38 15:47:58 -182.420218 0.004656 BFGS: 39 15:47:58 -182.420220 0.004481 BFGS: 40 15:47:58 -182.420224 0.004058 BFGS: 41 15:47:58 -182.420233 0.003480 BFGS: 42 15:47:58 -182.420254 0.003784 BFGS: 43 15:47:58 -182.420287 0.004316 BFGS: 44 15:47:58 -182.420318 0.003079 BFGS: 45 15:47:58 -182.420331 0.001039 BFGS: 46 15:47:58 -182.420333 0.000154 BFGS: 47 15:47:58 -182.420333 0.000012 BFGS: 48 15:47:58 -182.420333 0.000001 BFGS: 49 15:47:58 -182.420333 0.000000 BFGS: 50 15:47:58 -182.420333 0.000000 BFGS: 51 15:47:58 -182.420333 0.000000 Minimization converged after 51 steps. Maximum force component: 5.28908113053145e-09 eV/Angstrom Maximum stress component: 7.187613321863373e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.54371110e-32 0.00000000e+00 1.64851328e-32] [1.98603522e-16 1.47146386e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.32653915e-19] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.48999982e-16 7.96058189e-01 2.50000000e-01] [5.00000000e-01 2.96058189e-01 2.50000000e-01] [7.94426217e-16 2.03941811e-01 7.50000000e-01] [5.00000000e-01 7.03941811e-01 7.50000000e-01] [2.39155250e-01 6.25591825e-01 1.95032455e-01] [7.60844750e-01 6.25591825e-01 3.04967545e-01] [7.39155250e-01 1.25591825e-01 1.95032455e-01] [2.60844750e-01 1.25591825e-01 3.04967545e-01] [7.60844750e-01 3.74408175e-01 8.04967545e-01] [2.39155250e-01 3.74408175e-01 6.95032455e-01] [2.60844750e-01 8.74408175e-01 8.04967545e-01] [7.39155250e-01 8.74408175e-01 6.95032455e-01] [1.24923547e-01 1.14363660e-01 6.87456620e-01] [8.75076453e-01 1.14363660e-01 8.12543380e-01] [6.24923547e-01 6.14363660e-01 6.87456620e-01] [3.75076453e-01 6.14363660e-01 8.12543380e-01] [8.75076453e-01 8.85636340e-01 3.12543380e-01] [1.24923547e-01 8.85636340e-01 1.87456620e-01] [3.75076453e-01 3.85636340e-01 3.12543380e-01] [6.24923547e-01 3.85636340e-01 1.87456620e-01]] cellpar = Cell([[8.944236332052437, -9.799886914620514e-19, 0.044308486391388076], [-5.319041512727536e-19, 4.901654637318818, 7.490853990128419e-19], [-5.569674870997873, 1.8405327868339754e-18, 7.991397542560232]]) forces = [[-1.76393959e-30 1.93268692e-49 -8.73830817e-33] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.81969796e-31 3.62505348e-31 4.36915409e-33] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.47464802e-28 5.05011181e-09 7.70985051e-28] [-5.47573029e-28 5.05011181e-09 7.71775248e-28] [ 5.47298423e-28 -5.05011181e-09 -7.71381242e-28] [ 5.47298423e-28 -5.05011181e-09 -7.71381242e-28] [ 1.67138085e-09 1.49931496e-09 -1.59085322e-09] [-1.67138085e-09 1.49931496e-09 1.59085322e-09] [ 1.67138085e-09 1.49931496e-09 -1.59085322e-09] [-1.67138085e-09 1.49931496e-09 1.59085322e-09] [-1.67138085e-09 -1.49931496e-09 1.59085322e-09] [ 1.67138085e-09 -1.49931496e-09 -1.59085322e-09] [-1.67138085e-09 -1.49931496e-09 1.59085322e-09] [ 1.67138085e-09 -1.49931496e-09 -1.59085322e-09] [-4.61723399e-09 5.28908113e-09 2.19937623e-09] [ 4.61723399e-09 5.28908113e-09 -2.19937623e-09] [-4.61723399e-09 5.28908113e-09 2.19937623e-09] [ 4.61723399e-09 5.28908113e-09 -2.19937623e-09] [ 4.61723399e-09 -5.28908113e-09 -2.19937623e-09] [-4.61723399e-09 -5.28908113e-09 2.19937623e-09] [ 4.61723399e-09 -5.28908113e-09 -2.19937623e-09] [-4.61723399e-09 -5.28908113e-09 2.19937623e-09]] stress = [ 1.56833292e-11 -6.29687985e-11 -7.18761332e-11 -6.11967148e-31 -2.69536579e-11 4.06260712e-30] energy per atom = -7.600847204488754 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC24_15_cef_f, while relaxed is A2B_mC24_15_aef_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.