Published February 6, 2024
| Version v1
Dataset
Open
Data for "Tuning Structural and Electronic Properties of Metal-Organic Framework 5 by Metal Substitution and Linker Functionalization"
Authors/Creators
-
1.
Carl von Ossietzky Universität Oldenburg
Description
The AiiDA archives of the high-throughput calculations presented in the paper “Tuning Structural and Electronic Properties of Metal-Organic Framework 5 by Metal Substitution and Linker Functionalization”
The files “*_MOF_workflows.aiida” contains the actual calculation data for metal nodes Be, Ba, Ca, Cd, Mg, Sr, and Zn and the files with suffix “*.yaml” contain configuration files of the workflows. Additional data on the elemental phases can be retrieved https://zenodo.org/records/10082633.
Files
Files
(12.4 GB)
| Name | Size | Download all |
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md5:629c637246d837da3ae3cc716310e17d
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1.7 GB | Download |
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md5:d7eb877924efb4ac7c5face2b6c05c06
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1.6 GB | Download |
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md5:b03bd28b7e261ff0b3f40e49841520ae
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1.7 GB | Download |
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md5:627c7cb4f9bf651c792fc806cbdf800c
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1.9 GB | Download |
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md5:ca6cf04cbc01e71b4df0eb8e3a467e96
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6.2 MB | Download |
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md5:cf41be8a162e4db51995001c4dfaec12
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11.8 kB | Download |
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md5:2b0a9fbebdfc19543c3e274ef39b9969
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1.7 GB | Download |
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md5:8bc64c545f735c597ca7b2c24cec69fd
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13.7 kB | Download |
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md5:29a1542012b0175dbeed50315e88a0f1
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1.7 GB | Download |
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md5:5eebe8023f752eb9eeb6762a966b3a80
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1.9 GB | Download |