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:

 

  

·  Add Phase

 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. 1.4.1b

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

·  Delete Phase

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.

 

· Edit

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.

   

 

·  Icsd

 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.

 

·   Cambridge

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).