Data Bank
The option Data Bank allows to have access to the Quanto Data Bank; clicking on this option the sub-menu shown in Fig. 1.4 will be available to perform the following operations:
A suitable dialog-box will guide the user to supply all the information about the structural
model required in the .pha file.
It includes two folders: Cell (see Fig. 1.4.1a) and Structure (see Fig. 1.4.1b)
Fig. 1.4.1a
The information are:
Phase Title A
comment line
Cell
a, b,
c (in Angstrom), alpha, beta, gamma (in degrees), Space Group symbol
Structure
for each atom in the Asymmetric Unit: chemical specie, fractional
coordinates (x, y, z), isotropic thermal factor (B), occupancy factor (occ) ( for
partially occupied sites only).
Fig. 1.4.1
Clicking on OK
button a new window will be open (see Fig. 1.4.1c) to give the .pha File Name in which the given
information will be stored and to choose the directory in which the file .pha will be
saved. Click OK or Cancel to (or not to) confirm the
operation and leave the Data Bank menu.
Clicking
on Cancel button the window is closed without saving any information.
Fig. 1.4.1c
A suitable dialog-box (see
Fig. 1.4.2) allows to select the directory and the .pha file to be deleted.
Fig. 1.4.2
Click OK to confirm the operation or Cancel to leave the window without deleting any file.
A suitable dialog-box (see
Fig.1.4.3) allows to select the directory and the .pha file to be edited.
Fig. 1.4.3
Clicking on OK button the information contained into the .pha file will be displayed on the screen in order to be modified; after the modifications, click OK and a new window will be open to supply the new .pha File Name and the corresponding directory; click OK to confirm the operation and leave the Data Bank menu.
The Cancel buttons in each of the previous windows
will stop the operation and leave the Data Bank menu.
A suitable dialog-box (see Fig. 1.4.4) allows to select a file in CIF format downloaded from ICSD (Inorganic Cystal Structure Database) and stored into a directory of your computer.
Fig. 1.4.4
The
program extracts from this file all the information necessary to write the .pha
file; if the cif file contains N structural models, N .pha files will be created
(struct.pha, struct_01.pha, struct_02.pha, etc.). Clicking on OK button a
new window will be open by means of which the user can supply the directory in
which all the .pha files will be saved (Quanto Data Bank or any other
directory). Click OK to confirm the operation and leave the Data Bank
menu. The Cancel buttons in each of the previous windows will stop
the operation and leave the Data Bank menu. The user should be careful about the
atomic thermal factors : very often they are missed, in this case the value 1.0
is assigned to all the atoms.
This option allows to
manage a file in CMF format downloaded from CSD (Cambridge Structural Database). The operation is similar to that described for a CIF
file (see Icsd option).