The following information is reproduced from the supplementary information of L. Ward, A. Agrawal, A. Choudhary, C. Wolverton, A general-purpose machine learning framework for predicting properties of inorganic materials. Npj Comput. Mater. 2 (2016) 16028.


Information about elemental property lookup tables. Most of this data was taken from Mathematica's elemental property data (sources described at http://reference.wolfram.com/mathematica/note/ElementDataSourceInformation.html). Modifications and, when not from Mathematica, original sources are listed.

AtomicVolume.table
    Property: Volume of an atom of each element
    Units: A^3 / atom
    Source: Derived from atomic weight and density
        AtomicVolume = AtomicWeight / Density
AtomicWeight.table
    Property: Atomic weight
BulkModulus.table
    Property: Bulk modulus
    Units: GPa
    Source: Mathematica
BoilingT.table
    Property: Boiling temperature
    Units: K
    Source: Mathematica
Column.table
    Property: Column on periodic table
    Notes: Column of all RE elements is listed as 3
CovalentRadius.table
    Property: Covalent radius of each element <In where, whose assessment?>
    Units: pm
    Source: Mathematica
Density.table
    Property: Density of element at STP
    Units: g/L
    Source: Mathematica
Electronegativity.table
    Property: Pauling electronegativity (right?)
    Source: Mathematica
    Notes: Eu electronegativity to 1.185 (average of neighbors)
        Yb electronegativity to 1.26 (average of neighbors)
        Tb electronegativity set to 1.21 (average of neighbors)
        Pm electronegativity set to 1.155 (average of neighbors)
FirstIonizationEnergy.table
    Property: Energy to remove the first electron from an element
    Units: eV
    Source: CRC Handbook
GSbandgap.table
    Property: DFT bandgap energy of T=0K ground state
    Units: eV
    Source: OQMD
GSestBCClatcnt.table
    Property: Estimated BCC lattice parameter based on the DFT volume of the OQMD ground state for each element
HeatCapacityMass.table
    Property: Specific heat capacity at STP
    Units: J/g-K
    Source: CRC Handbook
HeatCapacityMolar.table
    Property: Molar heat capacity at STP
    Units: J/mol-K
    Source: CRC Handbook
    Units: Angstrom
    Source: OQMD
HeatFusion.table
    Property: Enthalpy of fusion for elements at their melting temperatures
    Units: kJ/mol
    Source: CRC Handbook
    Notes: Heat of fusion are listed per diatomic molecule for appropriate elements, we computed per mole of atoms (i.e., divided listed value by 2)
GSestFCClatcnt.table
    Property: Estimated FCC lattice parameter based on the DFT volume of the
OQMD ground state for each element
    Units: Angstrom
    Source: OQMD
GSenergy_pa.table
    Property: DFT energy per atom (raw VASP value) of T=0K ground state
    Units: eV/atom
    Source: OQMD
GSmagmom.table
    Property: DFT magnetic momenet of T=0K ground state
    Source: OQMD
GSvolume_pa.table
    Property: DFT volume per atom of T=0K ground state
    Units: Angstrom^3/atom
    Source: OQMD
HHIp.table
    Property: Herfindahl−Hirschman Index (HHI) production values
    Source: Gaultois et al., 2013. http://pubs.acs.org/doi/abs/10.1021/cm400893e
HHIr.table
    Property: Herfindahl−Hirschman Index (HHI) reserves values
    Source: Gaultois et al., 2013. http://pubs.acs.org/doi/abs/10.1021/cm400893e
ICSDVolume.table
    Property: Volume per atom of ICSD phae at STP
    Source: Inorganic Crystal Structure Database
IsAlkali.table
    Property: Whether an element is an alkali or alkali earth metal
IsDBlock.table
    Property: Whether an element is a d-block metal
IsFBlock.table
    Property: Whether an element is an f-block metal
IsMetal.table
    Property: Whether an element is a metal
IsMetalloid.table
    Property: Whether an element is a metalloid
IsNonmetal.table
    Property: Whether an element is a nonmetal
MeltingT.table
    Property: Melting temperature of element
    Units: K
    Source: Mathematica
MendeleevNumber.table
    Property: Mendeleev Number (position on the periodic table, counting columnwise from H)
    Source: Villars et al., 2004. http://linkinghub.elsevier.com/retrieve/pii/S0925838803008004
MiracleRadius.table
    Property: Assessed radii of elements in metallic glass structures
    Units: pm
    Source: Miracle et al., 2010. doi:10.1179/095066010X12646898728200
n_ws^third.table
    Property: Electron density at surface of Wigner-Sietz cell. Used in Miedema's model
    Source: Cohesion in metals: transition metal alloys, (North-Holland, Amsterdam, 1988)
NdUnfilled.table
    Property: Number of unfilled d valence orbitals
    Source: http://periodictable.com/Properties/A/ElectronConfigurationString.v.html
    Notes: Number of unoccupied orbitals = 0 if shell unoccupied, Maximum-Filled if occupied
NdValence.table
    Property: Number of filled d valence orbitals
    Source: http://periodictable.com/Properties/A/ElectronConfigurationString.v.html
NfUnfilled.table
    Property: Number of unfilled f valence orbitals
    Source: http://periodictable.com/Properties/A/ElectronConfigurationString.v.html
    Notes: Number of unoccupied orbitals = 0 if shell unoccupied, Maximum-Filled if occupied
NfValence.table
    Property: Number of filled f valence orbitals
    Source: http://periodictable.com/Properties/A/ElectronConfigurationString.v.html
NpUnfilled.table
    Property: Number of unfilled p valence orbitals
    Source: http://periodictable.com/Properties/A/ElectronConfigurationString.v.html
    Notes: Number of unoccupied orbitals = 0 if shell unoccupied, Maximum-Filled if occupied
NpValence.table
    Property: Number of filled p valence orbitals
    Source: http://periodictable.com/Properties/A/ElectronConfigurationString.v.html
NsUnfilled.table
    Property: Number of unfilled s valence orbitals
    Source: http://periodictable.com/Properties/A/ElectronConfigurationString.v.html
    Notes: Number of unoccupied orbitals = 0 if shell unoccupied, Maximum-Filled if occupied
NsValence.table
    Property: Number of filled p valence orbitals
    Source: http://periodictable.com/Properties/A/ElectronConfigurationString.v.html
Number.table
    Property: Atomic number
NUnfilled.table
    Property: Number of unfilled valence orbitals
    Source: http://periodictable.com/Properties/A/ElectronConfigurationString.v.html
    Notes: Number of unoccupied orbitals = 0 if shell unoccupied, Maximum-Filled if occupied
NValance.table
    Property: Number of valence electrons
    Source: http://periodictable.com/Properties/A/ElectronConfigurationString.v.html
OxidationStates.table
    Property: Observed oxidation states for each element
    Source: Wikipedia
Polarizability.table
    Property: Static average electric dipole polarizability
    Units: 10^-24 cm^3
    Source: CRC Handbook
phi.table
    Property: Adjusted work function (used in the Miedema's model)
    Units: eV
    Source: Cohesion in metals: transition metal alloys, (North-Holland, Amsterdam, 1988)
Row.table
    Property: Row on periodic table
ShearModulus.table
    Property: Shear modulus
    Units: GPa
    Source: Mathematica
    Notes: Mn shear modulus from: http://www.azom.com/properties.aspx?ArticleID=1699
SpaceGroupNumber.table
    Property: Space group of T=0K ground state structure
    Source: Only structures from the ICSD were evaluated
        Pm used OQMD groundstate in Spacegroup 194, which is only 4 meV/atom below 166. No ICSD structure