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README.md
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@@ -7,13 +7,15 @@ The curated dataset is given directly in CIF format for easy readability by usua
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## Curation steps
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- All structures containing at least one rare gas element (group 18 of periodic table, i.e. He (Z = 2), Ne (Z = 10), Ar (Z = 18), Kr (Z = 36), Xe (Z = 54), Rn (Z = 86) and Og (Z = 118))
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- All structures containing at least one of the 28 elements with f-type orbital valence (from La (Z = 57) to Yb (Z = 69), and from Ac (Z = 89) to No (Z = 102))
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NOTE: Lu (Z = 90) and Lr (Z = 103) were not touched because their valence electron is actually in a d-type orbital, they are d1 elements just like Sc (Z = 21) and Y (Z = 39).
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- All unphysical structures having at least a pair of atoms closer than 0.5 angströms.
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- All structures considered equivalent by the StructureMatcher with default parameters of fractional length tolerance ltol = 0.2, site tolerance stol = 0.3, and angle tolerance angle_tol = 5.0 degrees.
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NOTE: Even if we exctracted the initial data from the "Unique" dataset which passed Entalpic's hash algorithm, a lot of duplicates remained for the StructureMatcher.
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We put an emphasis on this to underline the statement from Entalpic's own page that their hash method is not perfect yet, but it is still a very useful approach by its efficiency in order to do a pre-filtering task.
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## Curation steps
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Were filtered out:
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+
- All structures containing at least one rare gas element (group 18 of periodic table, i.e. He (Z = 2), Ne (Z = 10), Ar (Z = 18), Kr (Z = 36), Xe (Z = 54), Rn (Z = 86) and Og (Z = 118)).
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- All structures containing at least one of the 28 elements with f-type orbital valence (from La (Z = 57) to Yb (Z = 69), and from Ac (Z = 89) to No (Z = 102)).
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NOTE: Lu (Z = 90) and Lr (Z = 103) were not touched because their valence electron is actually in a d-type orbital, they are d1 elements just like Sc (Z = 21) and Y (Z = 39).
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- All unphysical structures having at least a pair of atoms closer than 0.5 angströms.
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- All structures considered equivalent by the StructureMatcher with default parameters of fractional length tolerance ltol = 0.2, site tolerance stol = 0.3, and angle tolerance angle_tol = 5.0 degrees.
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+
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NOTE: Even if we exctracted the initial data from the "Unique" dataset which passed Entalpic's hash algorithm, a lot of duplicates remained for the StructureMatcher.
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We put an emphasis on this to underline the statement from Entalpic's own page that their hash method is not perfect yet, but it is still a very useful approach by its efficiency in order to do a pre-filtering task.
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