Published September 21, 2021 | Version v1
Dataset Open

Research data for "Cluster Fragments in Amorphous Phosphorus and their Evolution under Pressure"

Authors/Creators

  • 1. University of Oxford

Description

This dataset supports the paper: "Cluster Fragments in Amorphous Phosphorus and their Evolution under Pressure". The paper is online here: https://doi.org/10.1002/adma.202107515. 

The following .xyz and .zip files are provided:

  • "LDA_structure_final.xyz": the atomic structure of the LDA model generated in this work.
  • "slow_melt_quench.zip": the trajectory of the slow melt-quench process in (extended) XYZ format. 
  • "compress_decompress.zip": the trajectory of the ambient-pressure compression and the subsequent decompression processes in (extended) XYZ format. 
  • "Structure_factor.zip": atomic structures in (extended) XYZ format at different pressures (used to calculate the structure factors). 

 

Files

compress_decompress.zip

Files (352.2 MB)

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md5:96b743ac9c02cccaffeca7b60f72e4e0
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md5:475116a9a6093a1378ab8c8c8f68a202
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md5:f6bc68243699aaefb97f999e76930c24
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md5:89175c74e5d77a73b4b8a69ab853b0e5
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Additional details

Funding

UK Research and Innovation
Peta-5: A National Facility for Petascale Data Intensive Computation and Analytics EP/P020259/1