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Reapply update to ptable vdw radii CSV source and JSON with CRC handbook #4372
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Reapply update to ptable vdw radii CSV source and JSON with CRC handbook #4372
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… in `core.periodic_table.json` (materialsproject#4345)" This reverts commit bdc448f.
@rkingsbury I believe this PR has reverted #4345 and updated the radii.csv accordingly. Would appreciate it if you could help me double check as I currently don't have access to a CRC handbook (we could/should work on the CSV instead of the JSON :D ). Currently the JSON generator is still work in progress and it would not overwrite the There's a temporary JSON compare script at |
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Thanks @DanielYang59 ! Please connect with me via email and I can share the CRC data with you for double checking. Note that I don't recall modifying the metallic radii in my previous PR; only the VdW ones. I'm not exactly sure about the meaning of "metallic radii". |
Ah okay I didn't noticed that thanks for remaining me! I just tracked down the git history (JSON simply doesn't go well with version control). The "radii.csv" was added first in bec79b2 (already with "Metallic radii" data), and #1192 & #1241 directly added "metallic radii" to the JSON seemingly from a different source. It's quite weird because the CSV data seems to come from Wikipedia and #1192 seems to refering to Wikipedia but ended up adding a different value. For example the metallic radius of K is 2.27 in CSV and wikipedia, but #1192 added a value of 2.381 I would revert changes to metallic radii to be consistent with CSV until we could verify the source from #1192 |
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Thanks for sharing the vdw radii page. I just double checked all vdw radii, and noticed only one difference (could also be the 105th ed CRC handbook updated after the 91st ed):
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Great! Thank you for double checking. I'd go with the latest CRC value (2.43). A better value may have become available since the edition that I used in the previous PR. |
Yes it has been applied in 939ea85 |
Summary
core.periodic_table.json
with CRC Handbook #4370core.periodic_table.json
#4345 and apply changes to CSVvdw radii data source: