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Table 4 Full feature set with example values and accompanying units

From: A machine learning platform for the discovery of materials

Name Example Units Data type Aggregated Calculated
Species CaCuGeO   String Yes No
Compound Ca2Cu2Ge4O12   String Yes No
Band gap 1.2007 eV Double Yes No
Density 4.60489 eV Double Yes No
DFT type 1   Int32 Yes No
Energy − 121.07 eV Double Yes No
Energy per Atom − 6.05349 eV Double Yes No
Fermi energy 3.4726 eV Double Yes No
Gap type InsulatorIndirect   String Yes No
Geometry A 6.949605 Å Double Yes No
Geometry B 6.949605 Å Double Yes No
Geometry C 5.44499 Å Double Yes No
Geometry alpha 76.82593 Degrees Double Yes No
Geometry beta 76.82593 Degrees Double Yes No
Geometry gamma 83.10932 Degrees Double Yes No
K\(-\)Space \(\Gamma\)-Y-F-L-Z-...-N-Z-\(F_{1}\)   String Yes No
Number of atoms 20   Int32 Yes No
Space group 15   Int32 Yes No
Volume 248.674 Å\(^{3}\) or \(\hbox {Bohr}^{3}\) [18] Double Yes No
Effective mass 0 or NULL   Double No Yes
Total atomic weight 689.756   Double No Yes
Total chemical potential − 8390.4896   Double No Yes
Total electron affinity 24.9832632   Double No Yes
Total electro negativity 6.19191658 kJ/mol Double No Yes
Total ionisation energy 222.6934 eV Double No Yes
Total density 42.309148 eV Double No Yes
Total number of S Orbitals 56   Int32 No Yes
Total number of P Orbitals 96   Int32 No Yes
Total number of D Orbitals 30   Int32 No Yes
Total number of F Orbitals 0   Int32 No Yes
Total number of electrons 322   Int32 No Yes
Total number of S electrons 110   Int32 No Yes
Total number of P electrons 152   Int32 No Yes
Total number of D electrons 60   Int32 No Yes
Total number of F electrons 0   Int32 No Yes
Valence electrons 94   Int32 No Yes