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Data Input
 First
of all, you define anions and cations counts
for a new structure, i.e. dimensions for a connectivity
matrix. You can change them later if needed.
The program creates new table for connectivity matrix,
which looks like Excel spreadsheet. On the top of
the sheet you may see titles of other windows, such
as 'Weights', 'Bond Valences' - we will use them later.
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Occurred Topology Page
allows you to appoint cations and anions
forming a structure and to define a connectivity
matrix. For choosing cation (or anion) click twice
on gray rectangle in the row (or column) header.
Small dialog window representing Periodic Table
will appear. You may choose an element by clicking
twice on the corresponding symbol. Valence (if more
than one), identifying number (Number) and quantity
of such positions (Count) are selected in following
window.
As in Bond Valence
Theory 'cations' and 'anions' are notations only
and it may be atoms of the same chemical element.
(All these parameters can be redefined later. For
replacing an existed atom click twice on it and
choose new one from Periodic Table.) After all atomic
positions had been defined, you may wish to appoint
number of bonds (connectivity matrix
coefficients) between cation and anion of each sort.
Simply click on corresponding row and column
intersection and put the number there.
Now topology description is over, click Weight
tab next.
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On the Weights Page
you may introduce weighting factors,
which will be substituted later in the loop
equations (by default they are assumed equal
1). 'Weights type' list on your right includes
several ready-to-use weight algorithms (the
coefficients computed from given topology
and atomic valences) or you may introduced
coefficients by your own. Doing it, you
may see previously defined topology, by
switching on 'Show Topology' option.
Now click Bond Valences tab to start calculation.
For ordinary calculation it rarely takes
more then one second.
So, be patient, please :-)
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Next page - Bond
Valences - displays obtained
bond valences. You also can visualize
connectivity matrix or weighting coefficients
at the same time. There is a separate list
for the loop equations used for calculation.
Click on loop equation in the right window
to highlight matrix elements included.
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Click on Bond Lengths
tab to see predictedbond lengths.
List of unit distances (Ro) used for calculating
bond lengths from their valences is on your right.
The program takes them from external ASCII file
(icsd.txt), so you may add your own records in there.
If for some pair Ro value does not exist in the
list, you would be requested to enter one by hands.
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Ro Database
Database of unit distances was compiled from data collected by
I.D.Brown (original version is here).
Two database files are included in actual software release:
- ICSD.TXT which consists verified
parameters only (970 ion pairs, this file is used by default)
and
- ICSD_UNCHECKED.TXT -
more extensive list additionally included some non-verified parameters (more than
1150 species all together).
All databases are stored in ASCII format and may be changed by
user directly. |
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How to save results ?
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Your initial data and latest calculation results are stored in
the binary file of the structure (*.str). To read them again use LOAD button :-) |
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Report with initial topology, weights and calculation results may be printed out or stored
as a text file. |
We wish you good luck in your science !
You can also download text of this User's Guide as
PDF file (230 Kb).
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