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A demo dataset with all teminations from 5 bulks

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@moxx799 moxx799 released this 23 Feb 03:02
· 194 commits to main since this release

The lmdb documents contain all terminations created from 5 demo bulks and stored the information as below:

  1. ASE geometry info
  2. tags, fixed
  3. bulk formula, energy, entry_id
  4. slab unrelaxed energy, relaxed energy, slab formula