element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_cehi_gh Parameter names: ['a', 'c/a', 'z2', 'x3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8543', '3.5067033', '0.93502464', '0.30773432', '0.5352604', '0.60301947', '0.046512373', '0.94304335', '0.3287433', '0.031106113', '0.41853463'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0. 0.06002464] [0. 0.2852604 0.72801947] [0.3287433 0.78110611 0.54353463] [0.30773432 0.30773432 0. ] [0. 0.79651237 0.06804335]] spacegroup = 141 cell = [[7.8543, 0, 0], [0, 7.8543, 0], [0, 0, 27.5427]] ========================================= Step Time Energy fmax BFGS: 0 16:15:58 -860.479445 1.393566 BFGS: 1 16:15:58 -861.006487 0.797564 BFGS: 2 16:15:58 -861.301859 0.307886 BFGS: 3 16:15:58 -861.316510 0.292651 BFGS: 4 16:15:58 -861.329792 0.283296 BFGS: 5 16:15:58 -861.338560 0.269264 BFGS: 6 16:15:58 -861.345202 0.255745 BFGS: 7 16:15:59 -861.361806 0.219630 BFGS: 8 16:15:59 -861.379911 0.182451 BFGS: 9 16:15:59 -861.398324 0.150279 BFGS: 10 16:15:59 -861.415974 0.125181 BFGS: 11 16:16:00 -861.431632 0.114684 BFGS: 12 16:16:00 -861.445073 0.135815 BFGS: 13 16:16:01 -861.457248 0.143741 BFGS: 14 16:16:01 -861.469536 0.136990 BFGS: 15 16:16:01 -861.482657 0.116875 BFGS: 16 16:16:02 -861.496678 0.123381 BFGS: 17 16:16:02 -861.511061 0.120648 BFGS: 18 16:16:02 -861.524920 0.104898 BFGS: 19 16:16:02 -861.536782 0.072318 BFGS: 20 16:16:02 -861.543477 0.099119 BFGS: 21 16:16:03 -861.545908 0.092842 BFGS: 22 16:16:03 -861.548688 0.054923 BFGS: 23 16:16:03 -861.549632 0.031372 BFGS: 24 16:16:03 -861.550179 0.027383 BFGS: 25 16:16:03 -861.550316 0.024963 BFGS: 26 16:16:04 -861.550355 0.024027 BFGS: 27 16:16:04 -861.550387 0.023505 BFGS: 28 16:16:04 -861.550478 0.022429 BFGS: 29 16:16:04 -861.550685 0.020403 BFGS: 30 16:16:04 -861.551160 0.016770 BFGS: 31 16:16:05 -861.552010 0.022027 BFGS: 32 16:16:05 -861.552992 0.020109 BFGS: 33 16:16:05 -861.553523 0.009522 BFGS: 34 16:16:06 -861.553628 0.003083 BFGS: 35 16:16:06 -861.553637 0.001329 BFGS: 36 16:16:06 -861.553638 0.000754 BFGS: 37 16:16:07 -861.553639 0.000253 BFGS: 38 16:16:07 -861.553639 0.000087 BFGS: 39 16:16:07 -861.553639 0.000034 BFGS: 40 16:16:07 -861.553639 0.000012 BFGS: 41 16:16:07 -861.553639 0.000001 BFGS: 42 16:16:08 -861.553639 0.000000 BFGS: 43 16:16:08 -861.553639 0.000000 BFGS: 44 16:16:08 -861.553639 0.000000 Minimization converged after 44 steps. Maximum force component: 1.381301951942568e-09 eV/Angstrom Maximum stress component: 7.659384402695632e-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', '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 = [[0.00000000e+00 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 5.97555089e-32 8.75000000e-01] [2.50000000e-01 4.74297026e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [0.00000000e+00 4.20371624e-32 5.90999226e-02] [5.00000000e-01 5.00000000e-01 5.59099923e-01] [2.92244282e-33 5.00000000e-01 3.09099923e-01] [5.00000000e-01 5.33460896e-32 8.09099923e-01] [5.00000000e-01 3.82593027e-32 6.90900077e-01] [1.45504453e-33 5.00000000e-01 1.90900077e-01] [5.00000000e-01 5.00000000e-01 4.40900077e-01] [0.00000000e+00 4.23021672e-32 9.40900077e-01] [4.61222716e-34 2.88135974e-01 7.28660057e-01] [5.00000000e-01 2.11864026e-01 2.28660057e-01] [7.11864026e-01 5.00000000e-01 9.78660057e-01] [7.88135974e-01 1.99678062e-32 4.78660057e-01] [5.00000000e-01 2.88135974e-01 2.13399427e-02] [0.00000000e+00 2.11864026e-01 5.21339943e-01] [7.88135974e-01 5.00000000e-01 7.71339943e-01] [7.11864026e-01 2.57609351e-32 2.71339943e-01] [2.88135974e-01 1.41993288e-32 2.71339943e-01] [2.11864026e-01 5.00000000e-01 7.71339943e-01] [2.11864026e-01 3.01735738e-32 4.78660057e-01] [2.88135974e-01 5.00000000e-01 9.78660057e-01] [5.00000000e-01 7.88135974e-01 2.28660057e-01] [0.00000000e+00 7.11864026e-01 7.28660057e-01] [1.74091533e-33 7.88135974e-01 5.21339943e-01] [5.00000000e-01 7.11864026e-01 2.13399427e-02] [3.30191904e-01 7.82416143e-01 5.42778586e-01] [1.69808096e-01 7.17583857e-01 4.27785860e-02] [2.17583857e-01 8.30191904e-01 7.92778586e-01] [2.82416143e-01 6.69808096e-01 2.92778586e-01] [1.69808096e-01 7.82416143e-01 2.07221414e-01] [3.30191904e-01 7.17583857e-01 7.07221414e-01] [2.82416143e-01 8.30191904e-01 9.57221414e-01] [2.17583857e-01 6.69808096e-01 4.57221414e-01] [6.69808096e-01 7.17583857e-01 7.07221414e-01] [8.30191904e-01 7.82416143e-01 2.07221414e-01] [7.82416143e-01 6.69808096e-01 4.57221414e-01] [7.17583857e-01 8.30191904e-01 9.57221414e-01] [8.30191904e-01 7.17583857e-01 4.27785860e-02] [6.69808096e-01 7.82416143e-01 5.42778586e-01] [7.17583857e-01 6.69808096e-01 2.92778586e-01] [7.82416143e-01 8.30191904e-01 7.92778586e-01] [8.30191904e-01 2.82416143e-01 4.27785860e-02] [6.69808096e-01 2.17583857e-01 5.42778586e-01] [7.17583857e-01 3.30191904e-01 2.92778586e-01] [7.82416143e-01 1.69808096e-01 7.92778586e-01] [6.69808096e-01 2.82416143e-01 7.07221414e-01] [8.30191904e-01 2.17583857e-01 2.07221414e-01] [7.82416143e-01 3.30191904e-01 4.57221414e-01] [7.17583857e-01 1.69808096e-01 9.57221414e-01] [1.69808096e-01 2.17583857e-01 2.07221414e-01] [3.30191904e-01 2.82416143e-01 7.07221414e-01] [2.82416143e-01 1.69808096e-01 9.57221414e-01] [2.17583857e-01 3.30191904e-01 4.57221414e-01] [3.30191904e-01 2.17583857e-01 5.42778586e-01] [1.69808096e-01 2.82416143e-01 4.27785860e-02] [2.17583857e-01 1.69808096e-01 7.92778586e-01] [2.82416143e-01 3.30191904e-01 2.92778586e-01] [3.08550827e-01 3.08550827e-01 5.40409865e-33] [1.91449173e-01 1.91449173e-01 5.00000000e-01] [6.91449173e-01 8.08550827e-01 2.50000000e-01] [8.08550827e-01 6.91449173e-01 7.50000000e-01] [1.91449173e-01 3.08550827e-01 7.50000000e-01] [3.08550827e-01 1.91449173e-01 2.50000000e-01] [8.08550827e-01 8.08550827e-01 5.00000000e-01] [6.91449173e-01 6.91449173e-01 1.63711362e-32] [6.91449173e-01 1.91449173e-01 2.50000000e-01] [8.08550827e-01 3.08550827e-01 7.50000000e-01] [3.08550827e-01 6.91449173e-01 0.00000000e+00] [1.91449173e-01 8.08550827e-01 5.00000000e-01] [8.08550827e-01 1.91449173e-01 5.00000000e-01] [6.91449173e-01 3.08550827e-01 2.17505264e-32] [1.91449173e-01 6.91449173e-01 7.50000000e-01] [3.08550827e-01 8.08550827e-01 2.50000000e-01] [2.08289278e-32 7.95956932e-01 6.75492403e-02] [5.00000000e-01 7.04043068e-01 5.67549240e-01] [2.04043068e-01 5.00000000e-01 3.17549240e-01] [2.95956932e-01 3.50052899e-32 8.17549240e-01] [5.00000000e-01 7.95956932e-01 6.82450760e-01] [1.58162321e-32 7.04043068e-01 1.82450760e-01] [2.95956932e-01 5.00000000e-01 4.32450760e-01] [2.04043068e-01 5.93610831e-32 9.32450760e-01] [7.95956932e-01 3.49066834e-32 9.32450760e-01] [7.04043068e-01 5.00000000e-01 4.32450760e-01] [7.04043068e-01 5.29516638e-32 8.17549240e-01] [7.95956932e-01 5.00000000e-01 3.17549240e-01] [5.00000000e-01 2.95956932e-01 5.67549240e-01] [2.29878590e-32 2.04043068e-01 6.75492403e-02] [1.42022558e-33 2.95956932e-01 1.82450760e-01] [5.00000000e-01 2.04043068e-01 6.82450760e-01]] cellpar = Cell([[7.812592129622205, 5.2810918763693625e-37, -9.089888801042082e-39], [7.534900032159006e-37, 7.812592129622207, 1.7216762119721414e-18], [2.780138860168917e-37, 6.0959931599017566e-18, 27.281133595041467]]) forces = [[-1.92595266e-31 -1.30188966e-68 2.24083060e-70] [-2.40744082e-32 -1.15557159e-30 1.34506373e-30] [ 5.53711389e-31 3.00930103e-32 3.69892527e-30] [-2.32187034e-69 -2.40744082e-32 -5.30532443e-51] [-7.70381062e-31 -3.85190531e-31 5.38025494e-30] [ 3.85190531e-31 -7.22232246e-32 -3.19452637e-30] [-3.12967307e-31 1.92595266e-31 1.34506373e-30] [ 4.81488164e-32 -1.73335739e-30 -3.81983359e-49] [-1.92595266e-31 1.94184690e-29 9.72455901e-11] [-1.74539459e-31 1.96351386e-29 9.72455901e-11] [-3.85190531e-30 2.18499842e-29 9.72455901e-11] [ 2.31114319e-30 2.16032215e-29 9.72455901e-11] [-2.40744082e-32 -2.01888500e-29 -9.72455901e-11] [-9.62976328e-32 -2.27888861e-29 -9.72455901e-11] [-1.54076212e-30 -2.19583190e-29 -9.72455901e-11] [-3.08152425e-30 -2.16212773e-29 -9.72455901e-11] [-1.28003599e-46 -1.38130195e-09 5.11924852e-10] [ 3.85190531e-31 1.38130195e-09 5.11924852e-10] [ 1.38130195e-09 1.14390056e-28 5.11924852e-10] [-1.38130195e-09 1.13691898e-28 5.11924852e-10] [-3.85190531e-31 -1.38130195e-09 -5.11924852e-10] [ 1.28003599e-46 1.38130195e-09 -5.11924852e-10] [-1.38130195e-09 -1.09767769e-28 -5.11924852e-10] [ 1.38130195e-09 -1.12367806e-28 -5.11924852e-10] [-1.38130195e-09 -1.14727098e-28 -5.11924852e-10] [ 1.38130195e-09 -1.12078913e-28 -5.11924852e-10] [ 1.38130195e-09 1.12897443e-28 5.11924852e-10] [-1.38130195e-09 1.13619675e-28 5.11924852e-10] [ 2.88892898e-30 -1.38130195e-09 5.11924852e-10] [ 1.38437345e-46 1.38130195e-09 5.11924852e-10] [-1.54076212e-30 -1.38130195e-09 -5.11924852e-10] [-1.10742278e-30 1.38130195e-09 -5.11924852e-10] [ 1.47407541e-10 -1.63202706e-10 1.68372449e-10] [-1.47407541e-10 1.63202706e-10 1.68372449e-10] [ 1.63202706e-10 1.47407541e-10 1.68372449e-10] [-1.63202706e-10 -1.47407541e-10 1.68372449e-10] [-1.47407541e-10 -1.63202706e-10 -1.68372449e-10] [ 1.47407541e-10 1.63202706e-10 -1.68372449e-10] [-1.63202706e-10 1.47407541e-10 -1.68372449e-10] [ 1.63202706e-10 -1.47407541e-10 -1.68372449e-10] [-1.47407541e-10 1.63202706e-10 -1.68372449e-10] [ 1.47407541e-10 -1.63202706e-10 -1.68372449e-10] [-1.63202706e-10 -1.47407541e-10 -1.68372449e-10] [ 1.63202706e-10 1.47407541e-10 -1.68372449e-10] [ 1.47407541e-10 1.63202706e-10 1.68372449e-10] [-1.47407541e-10 -1.63202706e-10 1.68372449e-10] [ 1.63202706e-10 -1.47407541e-10 1.68372449e-10] [-1.63202706e-10 1.47407541e-10 1.68372449e-10] [ 1.47407541e-10 -1.63202706e-10 1.68372449e-10] [-1.47407541e-10 1.63202706e-10 1.68372449e-10] [ 1.63202706e-10 1.47407541e-10 1.68372449e-10] [-1.63202706e-10 -1.47407541e-10 1.68372449e-10] [-1.47407541e-10 -1.63202706e-10 -1.68372449e-10] [ 1.47407541e-10 1.63202706e-10 -1.68372449e-10] [-1.63202706e-10 1.47407541e-10 -1.68372449e-10] [ 1.63202706e-10 -1.47407541e-10 -1.68372449e-10] [-1.47407541e-10 1.63202706e-10 -1.68372449e-10] [ 1.47407541e-10 -1.63202706e-10 -1.68372449e-10] [-1.63202706e-10 -1.47407541e-10 -1.68372449e-10] [ 1.63202706e-10 1.47407541e-10 -1.68372449e-10] [ 1.47407541e-10 1.63202706e-10 1.68372449e-10] [-1.47407541e-10 -1.63202706e-10 1.68372449e-10] [ 1.63202706e-10 -1.47407541e-10 1.68372449e-10] [-1.63202706e-10 1.47407541e-10 1.68372449e-10] [ 9.01044411e-10 9.01044411e-10 2.01255047e-28] [-9.01044411e-10 -9.01044411e-10 -1.97892388e-28] [-9.01044411e-10 9.01044411e-10 1.95927334e-28] [ 9.01044411e-10 -9.01044411e-10 -1.98228654e-28] [-9.01044411e-10 9.01044411e-10 1.99405584e-28] [ 9.01044411e-10 -9.01044411e-10 -1.99237452e-28] [ 9.01044411e-10 9.01044411e-10 1.99237452e-28] [-9.01044411e-10 -9.01044411e-10 -1.98564920e-28] [-9.01044411e-10 -9.01044411e-10 -1.99237452e-28] [ 9.01044411e-10 9.01044411e-10 1.96211058e-28] [ 9.01044411e-10 -9.01044411e-10 -2.01255047e-28] [-9.01044411e-10 9.01044411e-10 1.95874792e-28] [ 9.01044411e-10 -9.01044411e-10 -2.01927579e-28] [-9.01044411e-10 9.01044411e-10 1.95874792e-28] [-9.01044411e-10 -9.01044411e-10 -2.01086914e-28] [ 9.01044411e-10 9.01044411e-10 1.99069319e-28] [-2.62523079e-47 -2.66761419e-10 -5.14534968e-11] [ 3.85190531e-31 2.66761419e-10 -5.14534968e-11] [ 2.66761419e-10 -1.38084721e-29 -5.14534968e-11] [-2.66761419e-10 -1.26529005e-29 -5.14534968e-11] [-2.52036134e-47 -2.66761419e-10 5.14534968e-11] [ 1.54076212e-30 2.66761419e-10 5.14534968e-11] [-2.66761419e-10 1.32306863e-29 5.14534968e-11] [ 2.66761419e-10 1.32306863e-29 5.14534968e-11] [-2.66761419e-10 8.99359041e-30 5.14534968e-11] [ 2.66761419e-10 9.95656674e-30 5.14534968e-11] [ 2.66761419e-10 -1.13047336e-29 -5.14534968e-11] [-2.66761419e-10 -9.95656674e-30 -5.14534968e-11] [-1.92595266e-31 -2.66761419e-10 -5.14534968e-11] [ 7.70381062e-31 2.66761419e-10 -5.14534968e-11] [-2.52036134e-47 -2.66761419e-10 5.14534968e-11] [ 3.85190531e-31 2.66761419e-10 5.14534968e-11]] stress = [ 4.28773907e-11 4.28773907e-11 7.65938440e-11 -2.35705978e-26 9.08075921e-48 -3.47171548e-63] energy per atom = -8.974517072801909 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0