1
Main
interface
1.1
Components
of the main interface
Figure 1 shows the main interface of SPSE.
The main interface consists of the following parts:
a)
Navigation bar: “Home”, “Language
switching”, “Search”, “Calculation”, “Upload”, “Sign up” and “Sign in” menus
are placed on the navigation bar.
b)
Periodic table: Click the symbol
button to select an element symbol from the periodic table.
c)
Search options: search options include
the space group number, data source, article title, year, BVSE values, data ID,
and elements. There is a logical relationship between elements: AND, OR, and
NOT.
Fig.
1.
Main interface-search page
1.2
Menus
a)
Home
menu:
Jump to the main interface.
b)
Language
switching menu: Currently, “English” and “Chinese” languages are
optional for the website.
c)
Search
menu: Jump
to the search interface, also the main interface.
d)
Calculation
menu: Jump
to the calculation interface.
e)
Upload
menu:
a)
Document upload: Jump to the “Document
upload” interface.
b)
CIF upload: Jump to the “CIF upload”
interface.
f)
Help
menu: Jump
to the “Help” interface.
g)
Sign up
menu:
Jump to the “Sign up” interface to register a new user.
h)
Sign in
menu: Jump
to the “Sign in” interface to sign in.
1.3
Search
results
Fig.
2.
Results
of a “Li & Na” search.
For instance,
518 compounds containing Li and Na are obtained by searching for “Li & Na”
(Figure 2); by default, 20 data displayed on one page and user can change the
amounts. The search results provide common
information about the structure, including the data source, data identifier,
lattice constant lengths, lattice constant angles, chemical formula, space
group, and creation date. More details about the structure can be obtained by
clicking “Details” to access the details page. Additionally, data can be
downloaded in batches for analysis by clicking the “Download CIFs” or “Download
computational data” button. The search page allows users to select the
structure(s) of interest and click the “Add to calculation list” button to jump to the
Materials Calculation page.
2
Materials
calculation interface
The materials calculation interface
consists of two parts: calculation list and calculation type. Currently, CAVD,
BVSE, ion-transport descriptor, and multi-precision (CAVD + BVSE + NEB)
calculations are possible (Figure 3).
Fig.
3.
Materials
calculation interface
Fig.
4.
Parameter
setting for BVSE calculation.
Fig.
5.
Parameter
setting for CAVD calculation.
Fig.
6.
Parameter
setting for Multi-precision calculations.
a)
Crystal
structure analysis by Voronoi decomposition (CAVD): the screening radii of
bottlenecks and voids have default values, and the
required parameter is the type of mobile ion (Li, Na, Mg, Al, Ag, Zn, Cu, F and O
are optional).
b)
Bond-valence
site energy (BVSE): Similarly, the type and valence of the
mobile ion are required
for BVSE and multi-precision calculations, and the grid resolution is an optional
parameter.
c)
Ion-transport
descriptor: No parameters are required for the calculation of ion-transport
descriptors. The picture “
3
Detail
interface
The detail of structure is show in the detail interface. It
contain the structrue visualization (Figure 7) and structure data.
3.1
Components of structure visualation
a)
Tools in the style panel:
l Supercell: View in 2*2*2 supercell, or 10Å box, or reset in
unit cell.
l Visulation: View in Ball-and-stick, space-filling, or
polyhedra.
l Axis: View along the a, b, or c axis.
l Rotation: Rotation the structure.
l Labels: Lable the atoms in structure.
l Background: View in the black background.
b)
Tools in save
panel:
Save
the CIF file, or state, JPG, PNG or PNG+Jmol.
c)
The instructions
of JSmol panel are show in Figure 8.
Fig. 7.
Structure
visualization
Fig. 8.
JSmol
instruction
3.2
Components
of structure data
a) structure information (Figure 9)
b)
computational data (Figure 10)
l
BVSE calculation data
l
Ionic migration path
l Ion-transport descriptor
Fig. 9.
Structure
information
Fig. 10. Calculation data
4
CIF
upload interface
In
consideration of the demand for additional structures, a Data Upload option is
provided for users to upload CIF(s). Users can upload CIF file(s) or .zip
file(s) containing CIF files.
Fig. 11. CIF upload interface
5
User
interface
In order to enjoy
complete functions of SPSE, user should sign in the website. If you don’t have
an account, you can go to the “Sign up” interface to create a new account.
There are five options for users:
Fig.
12. Sign up interface
Fig.
13. Sign in interface
a) Profile:
Fig.
14. Profile interface
b) Reset
password:
Fig.
15. Reset password interface
c) Change
password:
Fig.
16. Change password interface
d) Change
e-mail:
Fig.
17. Change E-mail interface
e) Logout
Fig.
18. Sign out interface