QSpecies (Module)
Calculate the number of bridging oxygen sites bonded to a network former.
Overview
The QSpecies module calculates the Qn distribution of a site, where n is the number of bridging oxygen sites within the distance range specified. It also calculates the frequency of bridging, non-bridging and free oxygen sites.
Representation of Qn species.
Options
Targets
| Keyword | Arguments | Default | Description |
|---|---|---|---|
Configuration |
Configuration |
– | Required Specifies the configuration on which to operate. |
Sites
| Keyword | Arguments | Default | Description |
|---|---|---|---|
BondingOxygen |
Site ... |
– | Set the site(s) ‘BO’ which are to represent the bonding oxygen. |
NetworkFormer |
Site ... |
– | Set the site(s) ‘NF’ for which the distribution around the origin sites ‘SiteA’ should be calculated. |
Ranges
| Keyword | Arguments | Default | Description |
|---|---|---|---|
DistanceRange |
doubledoubledouble |
0.02.50.05 |
Distance range (min, max) over which to calculate Q-species from central site. |
Export
| Keyword | Arguments | Default | Description |
|---|---|---|---|
Export |
Data1DFileAndFormat |
– | File format and file name under which to save calculated Q-species data. |