Research data for "Cluster Fragments in Amorphous Phosphorus and their Evolution under Pressure"
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https://zenodo.org/record/5519535
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资源简介：
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).
创建时间：
2021-12-12
