Data from: A hybrid organic-inorganic perovskite dataset

Kim C, Huan TD, Krishnan S, Ramprasad R

Date Published: April 20, 2017

DOI: http://dx.doi.org/10.5061/dryad.gq3rg

 

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Title A hybrid organic-inorganic perovskite dataset
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Description The hybrid organic-inorganic dataset includes 1346 CIF files, each of them provides the optimized structure and the accompanied material properties calculated with first-principles calculations using VASP. The README.txt file provides details on the inputs of the runs used to calculate the properties reportes.
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Download HOIP_cif.tar (5.030 Mb)
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When using this data, please cite the original publication:

Kim C, Tran HD, Krishnan S, Ramprasad R (2017) A hybrid organic-inorganic perovskite dataset. Scientific Data 4: 170057. http://dx.doi.org/10.1038/sdata.2017.57

Additionally, please cite the Dryad data package:

Kim C, Huan TD, Krishnan S, Ramprasad R (2017) Data from: A hybrid organic-inorganic perovskite dataset. Dryad Digital Repository. http://dx.doi.org/10.5061/dryad.gq3rg
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