Data

Carbide Nanotube Structure Set

Commonwealth Scientific and Industrial Research Organisation
Barnard, Amanda
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.4225/08/541F61B0666C1&rft.title=Carbide Nanotube Structure Set&rft.identifier=https://doi.org/10.4225/08/541F61B0666C1&rft.publisher=Commonwealth Scientific and Industrial Research Organisation&rft.description=This is a set of carbide nanotube INITIAL CONFIGURATIONS, for use in computational studies. These structures have not been optimized or relaxed. A range of chiral structures are provided, centered around x,y = 0, and periodic in the z-direction (beginning at z=0 up to the largest value). All files are in XYZ format, and the naming convention is C[ratio of C, to X]X.[chirality].xyz. To create any carbide required, simply replace the X in each file with the element your desire, using: perl -p -I -e 's/X/[your element]/g' *&rft.creator=Barnard, Amanda &rft.date=2014&rft.edition=v1&rft_rights=CSIRO Data Licence https://research.csiro.au/dap/licences/csiro-data-licence/&rft_rights=Data is accessible online and may be reused in accordance with licence conditions&rft_rights=All Rights (including copyright) CSIRO Australia 2014.&rft_subject=nanotube&rft_subject=coordinates&rft_subject=structure&rft_subject=.xyz&rft_subject=Theoretical and computational chemistry not elsewhere classified&rft_subject=Theoretical and computational chemistry&rft_subject=CHEMICAL SCIENCES&rft_subject=Nanotechnology not elsewhere classified&rft_subject=Nanotechnology&rft_subject=ENGINEERING&rft_subject=Condensed matter modelling and density functional theory&rft_subject=Condensed matter physics&rft_subject=PHYSICAL SCIENCES&rft.type=dataset&rft.language=English Access the data
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This is a set of carbide nanotube INITIAL CONFIGURATIONS, for use in computational studies. These structures have not been optimized or relaxed. A range of chiral structures are provided, centered around x,y = 0, and periodic in the z-direction (beginning at z=0 up to the largest value). All files are in XYZ format, and the naming convention is C[ratio of C, to "X"]X.[chirality].xyz. To create any carbide required, simply replace the "X" in each file with the element your desire, using: perl -p -I -e 's/X/[your element]/g' *

Available: 2014-09-22

Data time period: 2005-09-01 to 2014-09-01

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.xyz | Chemical Sciences | Condensed Matter Modelling and Density Functional Theory | Condensed Matter Physics | Engineering | Nanotechnology | Nanotechnology Not Elsewhere Classified | Physical Sciences | Theoretical and Computational Chemistry | Theoretical and Computational Chemistry Not Elsewhere Classified | coordinates | nanotube | structure |

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Identifiers
ACN 633 798 857