This entry contains data sets with atomic structures of liquid bulk
water and amorphous LiSi in the XCrySDen [1] structure format (XSF), and
total energies are included as additional meta information. The extended
XSF format is compatible with the Atomic Energy Network (ænet) package
[2,3] for artificial neural network (ANN) potential construction and
application.

Water data set

The water data set comprises energies and forces of 9,189
condensed-phase structures. The data was obtained in an iterative
procedure described in detail in Ref. [4]. The final ANN potential was
employed in Refs. [4,5] to analyze temperature-dependent Raman spectra
of liquid water.

The data set contains structures from four iterations (iter0_frame*.xsf,
iter1_frame*.xsf, iter2_frame*.xsf, iter3_frame*.xsf): Initial
structures (iteration 0) were obtained from classical and path integral
AIMD simulations of bulk liquid water in a cubic box containing 64 water
molecules at 300 K as reported in Ref. [6]. Distorted configurations
with higher forces were added by randomly displacing the Cartesian
coordinates of these configurations. Iteration 1 contains a set of 500
configurations from MD simulations with the fully flexible SPC/E flex
water model [7] employing a 25 % increased water density (simulation box
with 80 water molecules) and elevated temperatures (T = 500 K) in order
to sample highly repulsive configurations. Structures in iteration 2
were obtained by classical MD simulations with preliminary ANN
potentials at T = 300 K, 325 K, 350 K, and 370 K employing cubic boxes
with 64 molecules and the corresponding experimental densities. The
final iteration 3 data contains structures from preliminary ANN
simulations with classical and quantum nuclei, respectively, at a wide
range of temperatures (T = 258 K, 268 K, 280 K, 290 K, 300 K, 310 K, 320
K, 330 K, 340 K, 350 K, 360 K, and 370 K) using cubic boxes with 64
molecules and the corresponding experimental densities.

Energies and atomic forces were calculated with the CP2K program [8,9]
using the revPBE exchange-correlation functional [10,11] with D3
dispersion correction [12] following the setup reported in
Ref. [4]. Atomic cores were represented using the dual-space
Goedecker-Teter-Hutter pseudopotentials [13], Kohn-Sham orbitals were
expanded in the TZV2P basis set within the GPW method [14], and the
density was represented by an auxiliary plane-wave basis with a cutoff
of 400 Ry.

Amorphous LiSi data set

The amorphous LiSi data set comprises 45,169 atomic structures with
compositions Li(x)Si (0.0≤x≤4.75) and the corresponding energies and
interatomic forces, which were generated using an iterative approach
based on an evolutionary algorithm and subsequent refinement, as
described in detail in reference [15]. The data includes bulk, surface,
and cluster structures with system sizes of up to 608 atoms.

The energies and forces of the LiSi structures were obtained from DFT
calculations using the Perdew-Burke-Ernzerhof [10] exchange-correlation
functional and projector-augmented wave pseudopotentials [16], as
implemented in the Vienna Ab-Initio Simulation Package (VASP)
[17,18]. We employed a plane-wave basis set with an energy cutoff of 520
eV for the representation of the wavefunctions and a uniform
gamma-centered k-point grid for the Brillouin zone integration, with a
mesh density corresponding to a number of k points of at least 1000
divided by the number of atoms. The atomic positions and lattice
parameters of all structures were optimized until residual forces were
below 20 meV/Å. This dataset was also used for the construction of the
ANN potential in Ref. [15] and [19].

[1] A. Kokalj, J. Mol. Graphics Modell. 17, 176–179 (1999).
[2] N. Artrith, A. Urban, Comput. Mater. Sci. 114, 135–150 (2016).
[3] N. Artrith, A. Urban, G. Ceder, Phys. Rev. B 96, 014112 (2017).
[4] T. Morawietz, O. Marsalek, S. R. Pattenaude, L. M. Streacker, D. Ben-Amotz, and T. E. Markland, J. Phys. Chem. Lett. 9, 851 (2018).
[5] T. Morawietz, A. S. Urbina, P. K. Wise, X. Wu, W. Lu, D. Ben-Amotz, and T. E. Markland, J. Phys. Chem. Lett. 10, 6067 (2019).
[6] Marsalek and T. E. Markland, J. Phys. Chem. Lett. 8, 1545 (2017).
[7] X. B. Zhang, Q. L. Liu, and A. M. Zhu, Fluid Ph. Equilibria 262, 210(2007).
[8] J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, and J. Hutter, Comput. Phys. Commun. 167, 103 (2005).
[9] J. Hutter, M. Iannuzzi, F. Schiffmann, and J. VandeVondele, WIRES Comput. Mol. Sci. 4, 15 (2014).
[10] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
[11] Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).
[12] S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010).
[13] S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996).
[14] B. G. Lippert, J. Hutter, and M. Parrinello, Mol. Phys. 92, 477 (1997).
[15] N. Artrith, A. Urban, G. Ceder, J. Chem. Phys. 148 (2018) 241711.
[16] P. E. Blöchl, Phys. Rev. B 50, 17953–17979 (1994).
[17] G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169–11186 (1996).
[18] Kresse, J. Furthmüller, Comput. Mater. Sci. 6, 15–50 (1996).
[19] N. Artrith, A. Urban, Y. Wang, G. Ceder, arXiv:1901.09272, https://arxiv.org/pdf/1901.09272.pdf

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liquid-water-revPBE-D3/iter3_frame002655.xsf
liquid-water-revPBE-D3/iter3_frame002656.xsf
liquid-water-revPBE-D3/iter3_frame002657.xsf
liquid-water-revPBE-D3/iter3_frame002658.xsf
liquid-water-revPBE-D3/iter3_frame002659.xsf
liquid-water-revPBE-D3/iter3_frame002660.xsf
liquid-water-revPBE-D3/iter3_frame002661.xsf
liquid-water-revPBE-D3/iter3_frame002662.xsf
liquid-water-revPBE-D3/iter3_frame002663.xsf
liquid-water-revPBE-D3/iter3_frame002664.xsf
liquid-water-revPBE-D3/iter3_frame002665.xsf
liquid-water-revPBE-D3/iter3_frame002666.xsf
liquid-water-revPBE-D3/iter3_frame002667.xsf
liquid-water-revPBE-D3/iter3_frame002668.xsf
liquid-water-revPBE-D3/iter3_frame002669.xsf
liquid-water-revPBE-D3/iter3_frame002670.xsf
liquid-water-revPBE-D3/iter3_frame002671.xsf
liquid-water-revPBE-D3/iter3_frame002672.xsf
liquid-water-revPBE-D3/iter3_frame002673.xsf
liquid-water-revPBE-D3/iter3_frame002674.xsf
liquid-water-revPBE-D3/iter3_frame002675.xsf
liquid-water-revPBE-D3/iter3_frame002676.xsf
liquid-water-revPBE-D3/iter3_frame002677.xsf
liquid-water-revPBE-D3/iter3_frame002678.xsf
liquid-water-revPBE-D3/iter3_frame002679.xsf
liquid-water-revPBE-D3/iter3_frame002680.xsf

Contents of amorphous-LiSi-PBE.tar.bz2

amorphous-LiSi-PBE/structure00001.xsf
amorphous-LiSi-PBE/structure00002.xsf
amorphous-LiSi-PBE/structure00003.xsf
amorphous-LiSi-PBE/structure00004.xsf
amorphous-LiSi-PBE/structure00005.xsf
amorphous-LiSi-PBE/structure00006.xsf
amorphous-LiSi-PBE/structure00007.xsf
amorphous-LiSi-PBE/structure00008.xsf
amorphous-LiSi-PBE/structure00009.xsf
amorphous-LiSi-PBE/structure00010.xsf
amorphous-LiSi-PBE/structure00011.xsf
amorphous-LiSi-PBE/structure00012.xsf
amorphous-LiSi-PBE/structure00013.xsf
amorphous-LiSi-PBE/structure00014.xsf
amorphous-LiSi-PBE/structure00015.xsf
amorphous-LiSi-PBE/structure00016.xsf
amorphous-LiSi-PBE/structure00017.xsf
amorphous-LiSi-PBE/structure00018.xsf
amorphous-LiSi-PBE/structure00019.xsf
amorphous-LiSi-PBE/structure00020.xsf
amorphous-LiSi-PBE/structure00021.xsf
amorphous-LiSi-PBE/structure00022.xsf
amorphous-LiSi-PBE/structure00023.xsf
amorphous-LiSi-PBE/structure00024.xsf
amorphous-LiSi-PBE/structure00025.xsf
amorphous-LiSi-PBE/structure00026.xsf
amorphous-LiSi-PBE/structure00027.xsf
amorphous-LiSi-PBE/structure00028.xsf
amorphous-LiSi-PBE/structure00029.xsf
amorphous-LiSi-PBE/structure00030.xsf
amorphous-LiSi-PBE/structure00031.xsf
amorphous-LiSi-PBE/structure00032.xsf
amorphous-LiSi-PBE/structure00033.xsf
amorphous-LiSi-PBE/structure00034.xsf
amorphous-LiSi-PBE/structure00035.xsf
amorphous-LiSi-PBE/structure00036.xsf
amorphous-LiSi-PBE/structure00037.xsf
amorphous-LiSi-PBE/structure00038.xsf
amorphous-LiSi-PBE/structure00039.xsf
amorphous-LiSi-PBE/structure00040.xsf
amorphous-LiSi-PBE/structure00041.xsf
amorphous-LiSi-PBE/structure00042.xsf
amorphous-LiSi-PBE/structure00043.xsf
amorphous-LiSi-PBE/structure00044.xsf
amorphous-LiSi-PBE/structure00045.xsf
amorphous-LiSi-PBE/structure00046.xsf
amorphous-LiSi-PBE/structure00047.xsf
amorphous-LiSi-PBE/structure00048.xsf
amorphous-LiSi-PBE/structure00049.xsf
amorphous-LiSi-PBE/structure00050.xsf
amorphous-LiSi-PBE/structure00051.xsf
amorphous-LiSi-PBE/structure00052.xsf
amorphous-LiSi-PBE/structure00053.xsf
amorphous-LiSi-PBE/structure00054.xsf
amorphous-LiSi-PBE/structure00055.xsf
amorphous-LiSi-PBE/structure00056.xsf
amorphous-LiSi-PBE/structure00057.xsf
amorphous-LiSi-PBE/structure00058.xsf
amorphous-LiSi-PBE/structure00059.xsf
amorphous-LiSi-PBE/structure00060.xsf
amorphous-LiSi-PBE/structure00061.xsf
amorphous-LiSi-PBE/structure00062.xsf
amorphous-LiSi-PBE/structure00063.xsf
amorphous-LiSi-PBE/structure00064.xsf
amorphous-LiSi-PBE/structure00065.xsf
amorphous-LiSi-PBE/structure00066.xsf
amorphous-LiSi-PBE/structure00067.xsf
amorphous-LiSi-PBE/structure00068.xsf
amorphous-LiSi-PBE/structure00069.xsf
amorphous-LiSi-PBE/structure00070.xsf
amorphous-LiSi-PBE/structure00071.xsf
amorphous-LiSi-PBE/structure00072.xsf
amorphous-LiSi-PBE/structure00073.xsf
amorphous-LiSi-PBE/structure00074.xsf
amorphous-LiSi-PBE/structure00075.xsf
amorphous-LiSi-PBE/structure00076.xsf
amorphous-LiSi-PBE/structure00077.xsf
amorphous-LiSi-PBE/structure00078.xsf
amorphous-LiSi-PBE/structure00079.xsf
amorphous-LiSi-PBE/structure00080.xsf
amorphous-LiSi-PBE/structure00081.xsf
amorphous-LiSi-PBE/structure00082.xsf
amorphous-LiSi-PBE/structure00083.xsf
amorphous-LiSi-PBE/structure00084.xsf
amorphous-LiSi-PBE/structure00085.xsf
amorphous-LiSi-PBE/structure00086.xsf
amorphous-LiSi-PBE/structure00087.xsf
amorphous-LiSi-PBE/structure00088.xsf
amorphous-LiSi-PBE/structure00089.xsf
amorphous-LiSi-PBE/structure00090.xsf
amorphous-LiSi-PBE/structure00091.xsf
amorphous-LiSi-PBE/structure00092.xsf
amorphous-LiSi-PBE/structure00093.xsf
amorphous-LiSi-PBE/structure00094.xsf
amorphous-LiSi-PBE/structure00095.xsf
amorphous-LiSi-PBE/structure00096.xsf
amorphous-LiSi-PBE/structure00097.xsf
amorphous-LiSi-PBE/structure00098.xsf
amorphous-LiSi-PBE/structure00099.xsf
amorphous-LiSi-PBE/structure00100.xsf
amorphous-LiSi-PBE/structure00101.xsf
amorphous-LiSi-PBE/structure00102.xsf
amorphous-LiSi-PBE/structure00103.xsf
amorphous-LiSi-PBE/structure00104.xsf
amorphous-LiSi-PBE/structure00105.xsf
amorphous-LiSi-PBE/structure00106.xsf
amorphous-LiSi-PBE/structure00107.xsf
amorphous-LiSi-PBE/structure00108.xsf
amorphous-LiSi-PBE/structure00109.xsf
amorphous-LiSi-PBE/structure00110.xsf
amorphous-LiSi-PBE/structure00111.xsf
amorphous-LiSi-PBE/structure00112.xsf
amorphous-LiSi-PBE/structure00113.xsf
amorphous-LiSi-PBE/structure00114.xsf
amorphous-LiSi-PBE/structure00115.xsf
amorphous-LiSi-PBE/structure00116.xsf
amorphous-LiSi-PBE/structure00117.xsf
amorphous-LiSi-PBE/structure00118.xsf
amorphous-LiSi-PBE/structure00119.xsf
amorphous-LiSi-PBE/structure00120.xsf
amorphous-LiSi-PBE/structure00121.xsf
amorphous-LiSi-PBE/structure00122.xsf
amorphous-LiSi-PBE/structure00123.xsf
amorphous-LiSi-PBE/structure00124.xsf
amorphous-LiSi-PBE/structure00125.xsf
amorphous-LiSi-PBE/structure00126.xsf
amorphous-LiSi-PBE/structure00127.xsf
amorphous-LiSi-PBE/structure00128.xsf
amorphous-LiSi-PBE/structure00129.xsf
amorphous-LiSi-PBE/structure00130.xsf
amorphous-LiSi-PBE/structure00131.xsf
amorphous-LiSi-PBE/structure00132.xsf
amorphous-LiSi-PBE/structure00133.xsf
amorphous-LiSi-PBE/structure00134.xsf
amorphous-LiSi-PBE/structure00135.xsf
amorphous-LiSi-PBE/structure00136.xsf
amorphous-LiSi-PBE/structure00137.xsf
amorphous-LiSi-PBE/structure00138.xsf
amorphous-LiSi-PBE/structure00139.xsf
amorphous-LiSi-PBE/structure00140.xsf
amorphous-LiSi-PBE/structure00141.xsf
amorphous-LiSi-PBE/structure00142.xsf
amorphous-LiSi-PBE/structure00143.xsf
amorphous-LiSi-PBE/structure00144.xsf
amorphous-LiSi-PBE/structure00145.xsf
amorphous-LiSi-PBE/structure00146.xsf
amorphous-LiSi-PBE/structure00147.xsf
amorphous-LiSi-PBE/structure00148.xsf
amorphous-LiSi-PBE/structure00149.xsf
amorphous-LiSi-PBE/structure00150.xsf
amorphous-LiSi-PBE/structure00151.xsf
amorphous-LiSi-PBE/structure00152.xsf
amorphous-LiSi-PBE/structure00153.xsf
amorphous-LiSi-PBE/structure00154.xsf
amorphous-LiSi-PBE/structure00155.xsf
amorphous-LiSi-PBE/structure00156.xsf
amorphous-LiSi-PBE/structure00157.xsf
amorphous-LiSi-PBE/structure00158.xsf
amorphous-LiSi-PBE/structure00159.xsf
amorphous-LiSi-PBE/structure00160.xsf
amorphous-LiSi-PBE/structure00161.xsf
amorphous-LiSi-PBE/structure00162.xsf
amorphous-LiSi-PBE/structure00163.xsf
amorphous-LiSi-PBE/structure00164.xsf
amorphous-LiSi-PBE/structure00165.xsf
amorphous-LiSi-PBE/structure00166.xsf
amorphous-LiSi-PBE/structure00167.xsf
amorphous-LiSi-PBE/structure00168.xsf
amorphous-LiSi-PBE/structure00169.xsf
amorphous-LiSi-PBE/structure00170.xsf
amorphous-LiSi-PBE/structure00171.xsf
amorphous-LiSi-PBE/structure00172.xsf
amorphous-LiSi-PBE/structure00173.xsf
amorphous-LiSi-PBE/structure00174.xsf
amorphous-LiSi-PBE/structure00175.xsf
amorphous-LiSi-PBE/structure00176.xsf
amorphous-LiSi-PBE/structure00177.xsf
amorphous-LiSi-PBE/structure00178.xsf
amorphous-LiSi-PBE/structure00179.xsf
amorphous-LiSi-PBE/structure00180.xsf
amorphous-LiSi-PBE/structure00181.xsf
amorphous-LiSi-PBE/structure00182.xsf
amorphous-LiSi-PBE/structure00183.xsf
amorphous-LiSi-PBE/structure00184.xsf
amorphous-LiSi-PBE/structure00185.xsf
amorphous-LiSi-PBE/structure00186.xsf
amorphous-LiSi-PBE/structure00187.xsf
amorphous-LiSi-PBE/structure00188.xsf
amorphous-LiSi-PBE/structure00189.xsf
amorphous-LiSi-PBE/structure00190.xsf
amorphous-LiSi-PBE/structure00191.xsf
amorphous-LiSi-PBE/structure00192.xsf
amorphous-LiSi-PBE/structure00193.xsf
amorphous-LiSi-PBE/structure00194.xsf
amorphous-LiSi-PBE/structure00195.xsf
amorphous-LiSi-PBE/structure00196.xsf
amorphous-LiSi-PBE/structure00197.xsf
amorphous-LiSi-PBE/structure00198.xsf
amorphous-LiSi-PBE/structure00199.xsf
amorphous-LiSi-PBE/structure00200.xsf
amorphous-LiSi-PBE/structure00201.xsf
amorphous-LiSi-PBE/structure00202.xsf
amorphous-LiSi-PBE/structure00203.xsf
amorphous-LiSi-PBE/structure00204.xsf
amorphous-LiSi-PBE/structure00205.xsf
amorphous-LiSi-PBE/structure00206.xsf
amorphous-LiSi-PBE/structure00207.xsf
amorphous-LiSi-PBE/structure00208.xsf
amorphous-LiSi-PBE/structure00209.xsf
amorphous-LiSi-PBE/structure00210.xsf
amorphous-LiSi-PBE/structure00211.xsf
amorphous-LiSi-PBE/structure00212.xsf
amorphous-LiSi-PBE/structure00213.xsf
amorphous-LiSi-PBE/structure00214.xsf
amorphous-LiSi-PBE/structure00215.xsf
amorphous-LiSi-PBE/structure00216.xsf
amorphous-LiSi-PBE/structure00217.xsf
amorphous-LiSi-PBE/structure00218.xsf
amorphous-LiSi-PBE/structure00219.xsf
amorphous-LiSi-PBE/structure00220.xsf
amorphous-LiSi-PBE/structure00221.xsf
amorphous-LiSi-PBE/structure00222.xsf
amorphous-LiSi-PBE/structure00223.xsf
amorphous-LiSi-PBE/structure00224.xsf
amorphous-LiSi-PBE/structure00225.xsf
amorphous-LiSi-PBE/structure00226.xsf
amorphous-LiSi-PBE/structure00227.xsf
amorphous-LiSi-PBE/structure00228.xsf
amorphous-LiSi-PBE/structure00229.xsf
amorphous-LiSi-PBE/structure00230.xsf
amorphous-LiSi-PBE/structure00231.xsf
amorphous-LiSi-PBE/structure00232.xsf
amorphous-LiSi-PBE/structure00233.xsf
amorphous-LiSi-PBE/structure00234.xsf
amorphous-LiSi-PBE/structure00235.xsf
amorphous-LiSi-PBE/structure00236.xsf
amorphous-LiSi-PBE/structure00237.xsf
amorphous-LiSi-PBE/structure00238.xsf
amorphous-LiSi-PBE/structure00239.xsf
amorphous-LiSi-PBE/structure00240.xsf
amorphous-LiSi-PBE/structure00241.xsf
amorphous-LiSi-PBE/structure00242.xsf
amorphous-LiSi-PBE/structure00243.xsf
amorphous-LiSi-PBE/structure00244.xsf
amorphous-LiSi-PBE/structure00245.xsf
amorphous-LiSi-PBE/structure00246.xsf
amorphous-LiSi-PBE/structure00247.xsf
amorphous-LiSi-PBE/structure00248.xsf
amorphous-LiSi-PBE/structure00249.xsf
amorphous-LiSi-PBE/structure00250.xsf
amorphous-LiSi-PBE/structure00251.xsf
amorphous-LiSi-PBE/structure00252.xsf
amorphous-LiSi-PBE/structure00253.xsf
amorphous-LiSi-PBE/structure00254.xsf
amorphous-LiSi-PBE/structure00255.xsf
amorphous-LiSi-PBE/structure00256.xsf
amorphous-LiSi-PBE/structure00257.xsf
amorphous-LiSi-PBE/structure00258.xsf
amorphous-LiSi-PBE/structure00259.xsf
amorphous-LiSi-PBE/structure00260.xsf
amorphous-LiSi-PBE/structure00261.xsf
amorphous-LiSi-PBE/structure00262.xsf
amorphous-LiSi-PBE/structure00263.xsf
amorphous-LiSi-PBE/structure00264.xsf
amorphous-LiSi-PBE/structure00265.xsf
amorphous-LiSi-PBE/structure00266.xsf
amorphous-LiSi-PBE/structure00267.xsf
amorphous-LiSi-PBE/structure00268.xsf
amorphous-LiSi-PBE/structure00269.xsf
amorphous-LiSi-PBE/structure00270.xsf
amorphous-LiSi-PBE/structure00271.xsf
amorphous-LiSi-PBE/structure00272.xsf
amorphous-LiSi-PBE/structure00273.xsf
amorphous-LiSi-PBE/structure00274.xsf
amorphous-LiSi-PBE/structure00275.xsf
amorphous-LiSi-PBE/structure00276.xsf
amorphous-LiSi-PBE/structure00277.xsf
amorphous-LiSi-PBE/structure00278.xsf
amorphous-LiSi-PBE/structure00279.xsf
amorphous-LiSi-PBE/structure00280.xsf
amorphous-LiSi-PBE/structure00281.xsf
amorphous-LiSi-PBE/structure00282.xsf
amorphous-LiSi-PBE/structure00283.xsf
amorphous-LiSi-PBE/structure00284.xsf
amorphous-LiSi-PBE/structure00285.xsf
amorphous-LiSi-PBE/structure00286.xsf
amorphous-LiSi-PBE/structure00287.xsf
amorphous-LiSi-PBE/structure00288.xsf
amorphous-LiSi-PBE/structure00289.xsf
amorphous-LiSi-PBE/structure00290.xsf
amorphous-LiSi-PBE/structure00291.xsf
amorphous-LiSi-PBE/structure00292.xsf
amorphous-LiSi-PBE/structure00293.xsf
amorphous-LiSi-PBE/structure00294.xsf
amorphous-LiSi-PBE/structure00295.xsf
amorphous-LiSi-PBE/structure00296.xsf
amorphous-LiSi-PBE/structure00297.xsf
amorphous-LiSi-PBE/structure00298.xsf
amorphous-LiSi-PBE/structure00299.xsf
amorphous-LiSi-PBE/structure00300.xsf
amorphous-LiSi-PBE/structure00301.xsf
amorphous-LiSi-PBE/structure00302.xsf
amorphous-LiSi-PBE/structure00303.xsf
amorphous-LiSi-PBE/structure00304.xsf
amorphous-LiSi-PBE/structure00305.xsf
amorphous-LiSi-PBE/structure00306.xsf
amorphous-LiSi-PBE/structure00307.xsf
amorphous-LiSi-PBE/structure00308.xsf
amorphous-LiSi-PBE/structure00309.xsf
amorphous-LiSi-PBE/structure00310.xsf
amorphous-LiSi-PBE/structure00311.xsf
amorphous-LiSi-PBE/structure00312.xsf
amorphous-LiSi-PBE/structure00313.xsf
amorphous-LiSi-PBE/structure00314.xsf
amorphous-LiSi-PBE/structure00315.xsf
amorphous-LiSi-PBE/structure00316.xsf
amorphous-LiSi-PBE/structure00317.xsf
amorphous-LiSi-PBE/structure00318.xsf
amorphous-LiSi-PBE/structure00319.xsf
amorphous-LiSi-PBE/structure00320.xsf
amorphous-LiSi-PBE/structure00321.xsf
amorphous-LiSi-PBE/structure00322.xsf
amorphous-LiSi-PBE/structure00323.xsf
amorphous-LiSi-PBE/structure00324.xsf
amorphous-LiSi-PBE/structure00325.xsf
amorphous-LiSi-PBE/structure00326.xsf
amorphous-LiSi-PBE/structure00327.xsf
amorphous-LiSi-PBE/structure00328.xsf
amorphous-LiSi-PBE/structure00329.xsf
amorphous-LiSi-PBE/structure00330.xsf
amorphous-LiSi-PBE/structure00331.xsf
amorphous-LiSi-PBE/structure00332.xsf
amorphous-LiSi-PBE/structure00333.xsf
amorphous-LiSi-PBE/structure00334.xsf
amorphous-LiSi-PBE/structure00335.xsf
amorphous-LiSi-PBE/structure00336.xsf
amorphous-LiSi-PBE/structure00337.xsf
amorphous-LiSi-PBE/structure00338.xsf
amorphous-LiSi-PBE/structure00339.xsf
amorphous-LiSi-PBE/structure00340.xsf
amorphous-LiSi-PBE/structure00341.xsf
amorphous-LiSi-PBE/structure00342.xsf
amorphous-LiSi-PBE/structure00343.xsf
amorphous-LiSi-PBE/structure00344.xsf
amorphous-LiSi-PBE/structure00345.xsf
amorphous-LiSi-PBE/structure00346.xsf
amorphous-LiSi-PBE/structure00347.xsf
amorphous-LiSi-PBE/structure00348.xsf
amorphous-LiSi-PBE/structure00349.xsf
amorphous-LiSi-PBE/structure00350.xsf
amorphous-LiSi-PBE/structure00351.xsf
amorphous-LiSi-PBE/structure00352.xsf
amorphous-LiSi-PBE/structure00353.xsf
amorphous-LiSi-PBE/structure00354.xsf
amorphous-LiSi-PBE/structure00355.xsf
amorphous-LiSi-PBE/structure00356.xsf
amorphous-LiSi-PBE/structure00357.xsf
amorphous-LiSi-PBE/structure00358.xsf
amorphous-LiSi-PBE/structure00359.xsf
amorphous-LiSi-PBE/structure00360.xsf
amorphous-LiSi-PBE/structure00361.xsf
amorphous-LiSi-PBE/structure00362.xsf
amorphous-LiSi-PBE/structure00363.xsf
amorphous-LiSi-PBE/structure00364.xsf
amorphous-LiSi-PBE/structure00365.xsf
amorphous-LiSi-PBE/structure00366.xsf
amorphous-LiSi-PBE/structure00367.xsf
amorphous-LiSi-PBE/structure00368.xsf
amorphous-LiSi-PBE/structure00369.xsf
amorphous-LiSi-PBE/structure00370.xsf
amorphous-LiSi-PBE/structure00371.xsf
amorphous-LiSi-PBE/structure00372.xsf
amorphous-LiSi-PBE/structure00373.xsf
amorphous-LiSi-PBE/structure00374.xsf
amorphous-LiSi-PBE/structure00375.xsf
amorphous-LiSi-PBE/structure00376.xsf
amorphous-LiSi-PBE/structure00377.xsf
amorphous-LiSi-PBE/structure00378.xsf
amorphous-LiSi-PBE/structure00379.xsf
amorphous-LiSi-PBE/structure00380.xsf
amorphous-LiSi-PBE/structure00381.xsf
amorphous-LiSi-PBE/structure00382.xsf
amorphous-LiSi-PBE/structure00383.xsf
amorphous-LiSi-PBE/structure00384.xsf
amorphous-LiSi-PBE/structure00385.xsf
amorphous-LiSi-PBE/structure00386.xsf
amorphous-LiSi-PBE/structure00387.xsf
amorphous-LiSi-PBE/structure00388.xsf
amorphous-LiSi-PBE/structure00389.xsf
amorphous-LiSi-PBE/structure00390.xsf
amorphous-LiSi-PBE/structure00391.xsf
amorphous-LiSi-PBE/structure00392.xsf
amorphous-LiSi-PBE/structure00393.xsf
amorphous-LiSi-PBE/structure00394.xsf
amorphous-LiSi-PBE/structure00395.xsf
amorphous-LiSi-PBE/structure00396.xsf
amorphous-LiSi-PBE/structure00397.xsf
amorphous-LiSi-PBE/structure00398.xsf
amorphous-LiSi-PBE/structure00399.xsf
amorphous-LiSi-PBE/structure00400.xsf
amorphous-LiSi-PBE/structure00401.xsf
amorphous-LiSi-PBE/structure00402.xsf
amorphous-LiSi-PBE/structure00403.xsf
amorphous-LiSi-PBE/structure00404.xsf
amorphous-LiSi-PBE/structure00405.xsf
amorphous-LiSi-PBE/structure00406.xsf
amorphous-LiSi-PBE/structure00407.xsf
amorphous-LiSi-PBE/structure00408.xsf
amorphous-LiSi-PBE/structure00409.xsf
amorphous-LiSi-PBE/structure00410.xsf
amorphous-LiSi-PBE/structure00411.xsf
amorphous-LiSi-PBE/structure00412.xsf
amorphous-LiSi-PBE/structure00413.xsf
amorphous-LiSi-PBE/structure00414.xsf
amorphous-LiSi-PBE/structure00415.xsf
amorphous-LiSi-PBE/structure00416.xsf
amorphous-LiSi-PBE/structure00417.xsf
amorphous-LiSi-PBE/structure00418.xsf
amorphous-LiSi-PBE/structure00419.xsf
amorphous-LiSi-PBE/structure00420.xsf
amorphous-LiSi-PBE/structure00421.xsf
amorphous-LiSi-PBE/structure00422.xsf
amorphous-LiSi-PBE/structure00423.xsf
amorphous-LiSi-PBE/structure00424.xsf
amorphous-LiSi-PBE/structure00425.xsf
amorphous-LiSi-PBE/structure00426.xsf
amorphous-LiSi-PBE/structure00427.xsf
amorphous-LiSi-PBE/structure00428.xsf
amorphous-LiSi-PBE/structure00429.xsf
amorphous-LiSi-PBE/structure00430.xsf
amorphous-LiSi-PBE/structure00431.xsf
amorphous-LiSi-PBE/structure00432.xsf
amorphous-LiSi-PBE/structure00433.xsf
amorphous-LiSi-PBE/structure00434.xsf
amorphous-LiSi-PBE/structure00435.xsf
amorphous-LiSi-PBE/structure00436.xsf
amorphous-LiSi-PBE/structure00437.xsf
amorphous-LiSi-PBE/structure00438.xsf
amorphous-LiSi-PBE/structure00439.xsf
amorphous-LiSi-PBE/structure00440.xsf
amorphous-LiSi-PBE/structure00441.xsf
amorphous-LiSi-PBE/structure00442.xsf
amorphous-LiSi-PBE/structure00443.xsf
amorphous-LiSi-PBE/structure00444.xsf
amorphous-LiSi-PBE/structure00445.xsf
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