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Diamond Nanoparticle Structure Set

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About this Collection

Diamond Nanoparticle Structure Set


This is a set of diamond nanoparticle INITIAL CONFIGURATIONS, for use in computational studies. These structures have not been optimized or relaxed. Sizes range from 35 atoms to 6107 atoms. All files are in XYZ format, and the naming convention is C[number of carbon atoms].xyz . A spreadsheet is provided with descriptions of the geometric shape, a... more


Condensed Matter Modelling and Density Functional Theory Nanotechnology not elsewhere classified Theoretical and Computational Chemistry not elsewhere classified


https://doi.org/10.4225/08/546A9F79EC99C


01 Sep 2003


01 Sep 2014


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CSIROEnquiries@csiro.au
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nanodiamond diamond nanoparticle coordinates structure .xyz


:

related journal publication


structure_descriptions.csv


structure_descriptions.xlsx


Amanda S. Barnard


CSIRO Data Licence


CSIRO (Australia)


Barnard, Amanda (2014): Diamond Nanoparticle Structure Set. v1. CSIRO. Data Collection. https://doi.org/10.4225/08/546A9F79EC99C


All Rights (including copyright) CSIRO Australia 2014.


The metadata and files (if any) are available to the public.

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About this Project

OCE Science Leader - Amanda Barnard


OCE Science Leader project - Statistical Nanoscience


Amanda Barnard


Nanostructure Data Bank


A repository for sets of initial configurations (structure sets) and fully relaxed and reconstructed nanostructures (data sets), with properties calculated with electronic structure methods.


Calculation


High performance supercomputer.


Amanda Barnard


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