Update README.md

README.md

@@ -312,6 +312,7 @@ df = dataset['train'].to_pandas()
 | **chemical_formula_anonymous** | String | Anonymous formula for a chemical structure, sorted by largest contributing species, and reduced by greatest common divisor. For example a structure with a O2Li4 un-reduced composition will have a anonymous formula of `A2B`. “1”’s at the end of an element composition are dropped (ie not A2B1) | ✅ |
 | **chemical_formula_reduced** | String | Reduced by the greatest common divisor chemical composition. For example a structure with a un-reduced composition of O2Li4 will have a reduced composition of `Li2O`. Elements with a reduced composition of 1 have the “1” dropped. Elements are sorted by alphabetic ordering. Notes: Not using the same method of Pymatgen’s composition reduction method which takes into account certain elements existing in diatomic states. | ✅ |
 | **chemical_formula_descriptive** | String | A more descriptive chemical formula for the structure, for example a fictive structure of a 6-fold hydrated Na ion might have a descriptive chemical formula of Na(H2O)6, or a Titanium chloride organic dimer might have a descriptive formula of [(C5H5)2TiCl]2. Note: this field is absolutely not standardized across the database. Where possible if available we scrapped as is from the respective databases. Where not possible this may be the same as the chemical formula reduced. | ✅ Note: not standardized in naming approach. |
+| **space_group_it_number** | Integer | The international space group of the bulk structure as computed by Moyopy | ✅ |
 | **nelements** | Integer | Total number of different elements in a structure. For example Li4O2 has only `2` separate elements. | ✅ |
 | **dimension_types** | Sequence[Integer], shape = 3x1 | Periodic boundary conditions for a given structure. Because all of our materials are bulk materials for this database it is `[1, 1, 1]`, meaning it is periodic in x, y, and z dimensions. | ✅ |
 | **nperiodic_dimensions** | Integer | The number of repeating periodic boundary conditions, because all our structures in this database are bulk structures, they are repeating in x, y, and z dimensions and thus they have `3` periodic dimensions. | ✅ |
@@ -329,7 +330,7 @@ df = dataset['train'].to_pandas()
 | **total_magnetization** | Float | The total magnetization of the structure in µB. Note: the sum of the magnetic moments is not always the total magnetization of the structure reported. |  |
 | **functional** | String, either ‘pbe’, ‘pbesol’ or ‘scan’ | What functional was used to calculate the data point in the row. |  |
 | **cross_compatibility** | Boolean | Whether or not this data can be mixed with other rows from a DFT calculation parameter perspective. More information on our approach below. |  |
-| **entalpic_fingerprint** | String | Results of initial version of materials fingerprint function as described in [blogpost]. Code release to come soon| |
+| **bawl_fingerprint** (previously entalpic_fingerprint) | String | Results of initial version of materials fingerprint function as described in [blogpost]. Code release to come soon| |
 
 ## Available subsets