Data · dataset · 2015
CalcOPP 1.6
Listed in DataCite
In the OPP approach, every atom is treated as an individual Einstein oscillator subject to Boltzmann statistics in the classical limit.
Description
The OPP itself represents the potential as experienced by an atom at a certain position and allows, e.g. , to assess the viability and activation barriers of migration pathways [see K. N. Trueblood, H.-B. Bürgi, H. Burzlaff, J. D. Dunitz, C. M. Gramaccioli, H. H. Schulz, U. Shmueli, S. C. Abrahams, Acta Crystallogr., Sect.
A: Found. Crystallogr. 1996 , 52 , 770–781; H. Boysen, Z. Kristallogr. 2003 , 218 , 123–131]. JANA2006, one of the standard programs in powder and single-crystal diffractometry, readily calculates sections of probability-density functions (PDFs) in 2D.
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However, it does only allow for the derivation of the resulting one-particle potential (OPP) in 1D, i.e. , along a pathway within one section. This problem is overcome by this program, which can read the output from JANA2000/JANA2006 and calculate a 2D OPP map in a format fit for plotting. It can also reformat the PDF input and handle error maps.
Links
Where it is published
- Repository landing page figshare.com/articles/dataset/CalcOPP_1_6/1461721/2 ↗
landing page · from DataCite
- DOI doi.org/10.6084/m9.figshare.1461721.v2 ↗
DOI / persistent id · from DataCite
Documentation and papers
Catalogue records · 2
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.1461721.v2 ↗
metadata API · from DataCite
- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.1461721.v2 ↗
catalogue entry · from DataCite
Topics
- Stated by source
- Physical sciences
Provenance · 1 source records, 9 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DataCite | 10.6084/m9.figshare.1461721.v2 | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · DataCite | connector:datacite@1.0.0 | /data/attributes/rightsList |
| byte_size | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:physical-sciences | source · DataCite | connector:datacite@1.0.0 | |
| created_date | source · DataCite | connector:datacite@1.0.0 | |
| description | source · DataCite | connector:datacite@1.0.0 | /data/attributes/descriptions |
| license | source · DataCite | connector:datacite@1.0.0 | /data/attributes/rightsList |
| publication_date | source · DataCite | connector:datacite@1.0.0 | /data/attributes/dates |
| title | source · DataCite | connector:datacite@1.0.0 | /data/attributes/titles/0/title |
| updated_date | source · DataCite | connector:datacite@1.0.0 |