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materials-project

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materials-science

crystal-structures

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Dataset card Data Studio Files Files and versions

Sankek commited on Jan 18

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efa6869

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@@ -137,10 +137,11 @@ Each row corresponds to one Materials Project entry identified by `material_id`
 ### Data Fields
 - `material_id` (string): Materials Project material identifier (e.g., `mp-149`).
 - `structure` (string): **pymatgen `Structure` JSON** (serialized) for the entry’s structure.
-- `deprecated` (bool): Whether the entry is marked deprecated upstream.
 - `space_group_number` (int): International space group number from `mp_doc.symmetry.number`.
 - `crystal_system` (string): Crystal system label from `mp_doc.symmetry.crystal_system`.
 Energetics / thermodynamics:
 - `uncorrected_energy_per_atom` (float)

 ### Data Fields
 - `material_id` (string): Materials Project material identifier (e.g., `mp-149`).
+- `formula` (string): Reduced chemical formula string.
 - `structure` (string): **pymatgen `Structure` JSON** (serialized) for the entry’s structure.
 - `space_group_number` (int): International space group number from `mp_doc.symmetry.number`.
 - `crystal_system` (string): Crystal system label from `mp_doc.symmetry.crystal_system`.
+- `deprecated` (bool): Whether the entry is marked deprecated upstream.
 Energetics / thermodynamics:
 - `uncorrected_energy_per_atom` (float)