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Commit 82dae600 authored by Aakash Ashok Naik's avatar Aakash Ashok Naik :eyes:
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Replace metainfo.py

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atomicfeaturespackage/metainfo/metainfo.py
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...@@ -3,13 +3,14 @@ ...@@ -3,13 +3,14 @@
from nomad.metainfo import MSection, Quantity, SubSection from nomad.metainfo import MSection, Quantity, SubSection, units
import typing import typing
"""metainfo module:
# ## Nomad-metainfo section definitions This module helps in defining the type of schema of data available from different material data sources like :- magpie,pymat etc.
It uses the nomad python package for defining the schema. For additional info about this one can refer :-https://nomad-lab.eu/prod/rae/docs/metainfo.html
# ### *class metadata: This section contains metadata information of source,method and functional used for atomic features. And is used as subection inside Class atomic_properties_fhi section* If any other source needs to be added in future, another class with appropriate name with all features should be defined as it is done here eg. for pymatgen.""".
...@@ -30,80 +31,82 @@ class atomic_properties_fhi(MSection): ...@@ -30,80 +31,82 @@ class atomic_properties_fhi(MSection):
section_fhi_metadata = SubSection(sub_section=metadata) section_fhi_metadata = SubSection(sub_section=metadata)
''' '''
This section contains metadata information of several atomic features accessible from FHI as source This section contains metadata information of several atomic features accessible from FHI as source
https://gitlab.mpcdf.mpg.de/nomad-lab/atomic_features_fhi_aims_really_tight/-/tree/master/csv
Note : If spin settings are set to "TRUE", then first element of of any atomic property for eg: atomic_r_s[0] corresponds to spin up configuration and atomic_r_s[1] corresponds to spin down configuration. This is consistent for all the atomic properties defined in this class.
''' '''
atomic_number = Quantity(type = int, description='''Provides the number of protons found in nucleus''') atomic_number = Quantity(type = int, description='''Provides the number of protons found in nucleus''')
atomic_element_symbol = Quantity(type = str, description='''Provides the symbol of element as per periodic table''') atomic_element_symbol = Quantity(type = str, description='''Provides the symbol of element as per periodic table''')
atomic_r_s = Quantity(type = float, description='''Provides the s orbital atomic radii''',shape=['0..*']) atomic_r_s = Quantity(type = float, description='''Provides the s orbital atomic radii''',shape=['0..*'],unit = units.angstrom)
atomic_r_p = Quantity(type = float, description='''Provides the p orbital atomic radii''',shape=['0..*']) atomic_r_p = Quantity(type = float, description='''Provides the p orbital atomic radii''',shape=['0..*'],unit = units.angstrom)
atomic_r_d = Quantity(type = float, description='''Provides the d orbital atomic radii''',shape=['0..*']) atomic_r_d = Quantity(type = float, description='''Provides the d orbital atomic radii''',shape=['0..*'],unit = units.angstrom)
atomic_r_val = Quantity(type = float, description='''Provides the atomic radii of element''',shape=['0..*']) atomic_r_val = Quantity(type = float, description='''Provides the atomic radii of element''',shape=['0..*'],unit = units.angstrom)
atomic_ea = Quantity(type = float, description='''Provides the atomic electron affinity calculated atomic_ea = Quantity(type = float, description='''Provides the atomic electron affinity calculated
from energy difference''') from energy difference''',unit = units.joule)
atomic_ip = Quantity(type = float, description='''Provides the atomic ionization potential calculated from energy difference''') atomic_ip = Quantity(type = float, description='''Provides the atomic ionization potential calculated from energy difference''',unit = units.joule)
atomic_hfomo = Quantity(type = float, description='''Provides the energy of highest of fully filled molecular orbital''') atomic_hfomo = Quantity(type = float, description='''Provides the energy of highest of fully filled molecular orbital''',unit = units.joule)
atomic_hpomo = Quantity(type = float, description='''Provides the energy of highest partially filled molecular orbital''') atomic_hpomo = Quantity(type = float, description='''Provides the energy of highest partially filled molecular orbital''',unit = units.joule)
atomic_lfumo = Quantity(type = float, description='''Provides the energy of lowest fully filled molecular orbital''') atomic_lfumo = Quantity(type = float, description='''Provides the energy of lowest fully filled molecular orbital''',unit = units.joule)
atomic_lpumo = Quantity(type = float, description='''Provides the energy lowest partially filled molecular orbital''') atomic_lpumo = Quantity(type = float, description='''Provides the energy lowest partially filled molecular orbital''',unit = units.joule)
atomic_ea_by_half_charged_homo = Quantity(type = float, description='''Provides the half charged atomic electron affinity atomic_ea_by_half_charged_homo = Quantity(type = float, description='''Provides the half charged atomic electron affinity
of HOMO''') of HOMO''',unit = units.joule)
atomic_ip_by_half_charged_homo = Quantity(type = float, description='''Provides the half charged atomic ionization potential atomic_ip_by_half_charged_homo = Quantity(type = float, description='''Provides the half charged atomic ionization potential
of HOMO''') of HOMO''',unit = units.joule)
atomic_r_s_neg_1 = Quantity(type = float, description='''Provides the s orbital atomic radii of -1 charged''',shape=['0..*']) atomic_r_s_neg_1 = Quantity(type = float, description='''Provides the s orbital atomic radii of -1 charged''',shape=['0..*'],unit = units.angstrom)
atomic_r_p_neg_1 = Quantity(type = float, description='''Provides the p orbital atomic radii of -1 charged''',shape=['0..*']) atomic_r_p_neg_1 = Quantity(type = float, description='''Provides the p orbital atomic radii of -1 charged''',shape=['0..*'],unit = units.angstrom)
atomic_r_d_neg_1 = Quantity(type = float, description='''Provides the d orbital atomic radii of -1 charged''',shape=['0..*']) atomic_r_d_neg_1 = Quantity(type = float, description='''Provides the d orbital atomic radii of -1 charged''',shape=['0..*'],unit = units.angstrom)
atomic_r_val_neg_1 = Quantity(type = float, description='''Provides the atomic radii of -1 charged''',shape=['0..*']) atomic_r_val_neg_1 = Quantity(type = float, description='''Provides the atomic radii of -1 charged''',shape=['0..*'],unit = units.angstrom)
atomic_r_s_neg_05 = Quantity(type = float, description='''Provides the s orbital atomic radii of -0.5 charged''',shape=['0..*']) atomic_r_s_neg_05 = Quantity(type = float, description='''Provides the s orbital atomic radii of -0.5 charged''',shape=['0..*'],unit = units.angstrom)
atomic_r_p_neg_05 = Quantity(type = float, description='''Provides the p orbital atomic radii of -0.5 charged''',shape=['0..*']) atomic_r_p_neg_05 = Quantity(type = float, description='''Provides the p orbital atomic radii of -0.5 charged''',shape=['0..*'],unit = units.angstrom)
atomic_r_d_neg_05 = Quantity(type = float, description='''Provides the d orbital atomic radii of -0.5 charged''',shape=['0..*']) atomic_r_d_neg_05 = Quantity(type = float, description='''Provides the d orbital atomic radii of -0.5 charged''',shape=['0..*'],unit = units.angstrom)
atomic_r_val_neg_05 = Quantity(type = float, description='''Provides the atomic radii of -0.5 charged''',shape=['0..*']) atomic_r_val_neg_05 = Quantity(type = float, description='''Provides the atomic radii of -0.5 charged''',shape=['0..*'],unit = units.angstrom)
atomic_r_s_05 = Quantity(type = float, description='''Provides the s orbital atomic radii of +0.5 charged''',shape=['0..*']) atomic_r_s_05 = Quantity(type = float, description='''Provides the s orbital atomic radii of +0.5 charged''',shape=['0..*'],unit = units.angstrom)
atomic_r_p_05 = Quantity(type = float, description='''Provides the p orbital atomic radii of +0.5 charged''',shape=['0..*']) atomic_r_p_05 = Quantity(type = float, description='''Provides the p orbital atomic radii of +0.5 charged''',shape=['0..*'],unit = units.angstrom)
atomic_r_d_05 = Quantity(type = float, description='''Provides the d orbital atomic radii of +0.5 charged''',shape=['0..*']) atomic_r_d_05 = Quantity(type = float, description='''Provides the d orbital atomic radii of +0.5 charged''',shape=['0..*'],unit = units.angstrom)
atomic_r_val_05 = Quantity(type = float, description='''Provides the atomic radii of +0.5 charged''',shape=['0..*']) atomic_r_val_05 = Quantity(type = float, description='''Provides the atomic radii of +0.5 charged''',shape=['0..*'],unit = units.angstrom)
atomic_r_s_1 = Quantity(type = float, description='''Provides the s orbital atomic radii of +1 charged''',shape=['0..*']) atomic_r_s_1 = Quantity(type = float, description='''Provides the s orbital atomic radii of +1 charged''',shape=['0..*'],unit = units.angstrom)
atomic_r_p_1 = Quantity(type = float, description='''Provides the p orbital atomic radii of +1 charged''',shape=['0..*']) atomic_r_p_1 = Quantity(type = float, description='''Provides the p orbital atomic radii of +1 charged''',shape=['0..*'],unit = units.angstrom)
atomic_r_d_1 = Quantity(type = float, description='''Provides the d orbital atomic radii of +1 charged''',shape=['0..*']) atomic_r_d_1 = Quantity(type = float, description='''Provides the d orbital atomic radii of +1 charged''',shape=['0..*'],unit = units.angstrom)
atomic_r_val_1 = Quantity(type = float, description='''Provides the atomic radii of +1 charged''',shape=['0..*']) atomic_r_val_1 = Quantity(type = float, description='''Provides the atomic radii of +1 charged''',shape=['0..*'],unit = units.angstrom)
class atomic_properties_pymat(MSection): class atomic_properties_pymat(MSection):
section_pymat_metadata = SubSection(sub_section=metadata) section_pymat_metadata = SubSection(sub_section=metadata)
''' '''
This section contains metadata information of several atomic features accessible from pymat as source This section contains metadata schema definition of several atomic features accessible from pymatgen as source
https://github.com/materialsproject/pymatgen/blob/master/pymatgen/core/periodic_table.json
''' '''
atomic_number = Quantity(type = int, description='''Provides the number of protons found in nucleus''') atomic_number = Quantity(type = int, description='''Provides the number of protons found in nucleus''')
atomic_element_symbol = Quantity(type = str, description='''Provides the symbol of element as per periodic table''') atomic_element_symbol = Quantity(type = str, description='''Provides the symbol of element as per periodic table''')
atomic_mass = Quantity(type = float, description='''Provides atomic mass for the element''') atomic_mass = Quantity(type = float, description='''Provides atomic mass for the element''')
atomic_radius = Quantity(type = float, description='''Provides atomic radius for the element : Angs Units''') atomic_radius = Quantity(type = float, description='''Provides atomic radius for the element''',unit = units.angstrom)
atomic_radius_calculated = Quantity(type = float, description='''Provides Calculated atomic radius for the element atomic_radius_calculated = Quantity(type = float, description='''Provides Calculated atomic radius for the element ''',unit = units.angstrom)
: Angs Units''') atomic_orbitals = Quantity(type = typing.Any,description='''Provides energy of the atomic orbitals as a dict''',unit = units.eV)
atomic_orbitals = Quantity(type = typing.Any,description='''Provides energy of the atomic orbitals as a dict : eV Unit''') boiling_point = Quantity(type = float, description='''Provides Boiling point to selected element''',unit = units.K)
boiling_point = Quantity(type = float, description='''Provides Boiling point to selected element : K Units''') brinell_hardness = Quantity(type = float, description='''Provides Brinell Hardness of selected element''',unit=units.MN/(units.meter*units.meter))
brinell_hardness = Quantity(type = float, description='''Provides Brinell Hardness of selected element : [MN]/[m^2] unit''') bulk_modulus = Quantity(type = typing.Any, description='''Provides Bulk modulus of selected element : GPa Unit''',unit = units.GPa)
bulk_modulus = Quantity(type = typing.Any, description='''Provides Bulk modulus of selected element : GPa Unit''') coeff_olte = Quantity(type = float, description='''Provides Coefficient of linear thermal expansion (10e-6)''')
coeff_olte = Quantity(type = float, description='''Provides Coefficient of linear thermal expansion: [x10^-6]/[K] Unit ''')
common_ox_states = Quantity(type = typing.Any, description='''Provides the list of common oxidation states in which the common_ox_states = Quantity(type = typing.Any, description='''Provides the list of common oxidation states in which the
element is found''') element is found''')
critical_temperature = Quantity(type = float, description='''Provides the Critical temperature of element : K Units''') critical_temperature = Quantity(type = float, description='''Provides the Critical temperature of element''',unit = units.K)
density_of_solid = Quantity(type = float, description='''Provides the density of solid phase : Units [Kg]/[m^3]''') density_of_solid = Quantity(type = float, description='''Provides the density of solid phase''',unit = units.kg/(units.metre*units.metre*units.metre))
electrical_resistivity = Quantity(type = typing.Any, description='''Provides the electrical resistivity of element : [10^-8] electrical_resistivity = Quantity(type = typing.Any, description='''Provides the electrical resistivity of element(x10e-8)''',unit = (units.ohm*units.meter))
Omega.m Units''')
electronic_structure = Quantity(type = typing.Any, description='''Provides the Electronic structure as string, with only valence electrons''') electronic_structure = Quantity(type = typing.Any, description='''Provides the Electronic structure as string, with only valence electrons''')
ionic_radii = Quantity(type = typing.Any, description='''Provides All ionic radii of the element as a dict of ionic_radii = Quantity(type = typing.Any, description='''Provides All ionic radii of the element as a dict of
{oxidation state: ionic radii}. Radii are given in ang. ''') {oxidation state: ionic radii}''',unit = units.angstrom)
liquid_range = Quantity(type = float, description='''Provides the liquid range temp. of the element : K units ''') liquid_range = Quantity(type = float, description='''Provides the liquid range temp. of the element ''',unit = units.K)
melting_point = Quantity(type = typing.Any, description='''Provides the Melting point of the element : K units''') melting_point = Quantity(type = typing.Any, description='''Provides the Melting point of the element''',unit = units.K)
mendeleev_no = Quantity(type = float, description='''Provides the Mendeleev number from definition given by mendeleev_no = Quantity(type = float, description='''Provides the Mendeleev number from definition given by
Pettifor, D. G. (1984). A chemical scale for crystal-structure maps. Solid State Communications, 51 (1), 31-34''') Pettifor, D. G. (1984). A chemical scale for crystal-structure maps. Solid State Communications, 51 (1), 31-34''')
mineral_hardness = Quantity(type = typing.Any, description='''Provides the Mineral Hardness of the element ''') mineral_hardness = Quantity(type = typing.Any, description='''Provides the Mineral Hardness of the element ''',unit = units.dimensionless)
molar_volume = Quantity(type = float, description='''Provides the Molar volume of the element : cm^3 Units ''') molar_volume = Quantity(type = float, description='''Provides the Molar volume of the element''',unit = units.cubic_centimeter)
atomic_element_name = Quantity(type = str, description='''Provides name of the full long name of the element''') atomic_element_name = Quantity(type = str, description='''Provides name of the full long name of the element''')
oxidation_states = Quantity(type = typing.Any, description='''Provides the python list of all known oxidation states''') oxidation_states = Quantity(type = typing.Any, description='''Provides the python list of all known oxidation states''')
poisson_ratio = Quantity(type = float, description='''Provides the Poisson's ratio of the element''') poisson_ratio = Quantity(type = float, description='''Provides the Poisson's ratio of the element''',unit = units.dimensionless)
atomic_refelctivity = Quantity(type = float, description='''Provides the Reflectivity of the element : % Unit''') atomic_refelctivity = Quantity(type = float, description='''Provides the Reflectivity of the element : % Unit''')
atomic_refractive_index = Quantity(type = typing.Any, description='''Provides the Refractice index of the element''') atomic_refractive_index = Quantity(type = typing.Any, description='''Provides the Refractice index of the element''')
rigidity_modulus = Quantity(type = float, description='''Provides the Rigidity modulus of the element : GPa Units''') rigidity_modulus = Quantity(type = float, description='''Provides the Rigidity modulus of the element''',unit = units.GPa)
shannon_radii = Quantity(type = typing.Any, description='''Provides the (python) dictionary (key-value pairs) Shannon radius for shannon_radii = Quantity(type = typing.Any, description='''Provides the (python) dictionary (key-value pairs) Shannon radius for
specie in the different environments specie in the different environments
Oxdiation_no : -4...6 Oxdiation_no : -4...6
...@@ -112,16 +115,16 @@ class atomic_properties_pymat(MSection): ...@@ -112,16 +115,16 @@ class atomic_properties_pymat(MSection):
Leave it as "" if not available. If only one spin data is available, it is returned and this spin parameter is ignored. Leave it as "" if not available. If only one spin data is available, it is returned and this spin parameter is ignored.
radius_type: Either "crystal" or "ionic" radius_type: Either "crystal" or "ionic"
typical dict would have key in specific format "Oxdiation_no.cn.spin.crystal_radius" ''') typical dict would have key in specific format "Oxdiation_no.cn.spin.crystal_radius" ''')
supercond_temp = Quantity(type = typing.Any, description='''Provides the Superconduction temperature of the element : K Units''') supercond_temp = Quantity(type = typing.Any, description='''Provides the Superconduction temperature of the element''',unit = units.K)
thermal_cond = Quantity(type = typing.Any, description='''Provides the Thermal conductivity of the element : W/[mK]''') thermal_cond = Quantity(type = typing.Any, description='''Provides the Thermal conductivity of the element ''',unit = units.W/units.mK)
van_der_waals_rad = Quantity(type = float, description='''Provides the Van der Waals radius for the element. This is the van_der_waals_rad = Quantity(type = float, description='''Provides the Van der Waals radius for the element. This is the
empirical value(http://en.wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page))''') empirical value(http://en.wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page))''',unit = units.angstrom)
velocity_of_sound = Quantity(type = float, description='''Provides the Velocity of sound in the element : m/s Units''') velocity_of_sound = Quantity(type = float, description='''Provides the Velocity of sound in the element''',unit = units.m/units.s)
vickers_hardness = Quantity(type = float, description='''Provides the Vicker's hardness of the element : MN/[m^-2] Units''') vickers_hardness = Quantity(type = float, description='''Provides the Vicker's hardness of the element''',unit = units.MN/(units.m*units.m))
x = Quantity(type = float, description='''Provides the Pauling electronegativity. Elements without an electronegativity x = Quantity(type = float, description='''Provides the Pauling electronegativity. Elements without an electronegativity
number are assigned a value of zero by default''') number are assigned a value of zero by default''')
youngs_modulus = Quantity(type = float, description='''Provides the Young's modulus of the element : GPa Units''') youngs_modulus = Quantity(type = float, description='''Provides the Young's modulus of the element''',unit = units.GPa)
metallic_radius = Quantity(type = float, description='''Provides the Metallic radius of the element : Angs Units''') metallic_radius = Quantity(type = float, description='''Provides the Metallic radius of the element''',unit = units.angstrom)
iupac_ordering = Quantity(type = float, description='''Ordering according to Table VI of "Nomenclature of Inorganic Chemistry iupac_ordering = Quantity(type = float, description='''Ordering according to Table VI of "Nomenclature of Inorganic Chemistry
(IUPAC Recommendations 2005)". This ordering effectively follows the groups and rows of the periodic table, except the (IUPAC Recommendations 2005)". This ordering effectively follows the groups and rows of the periodic table, except the
Lanthanides, Actanides and hydrogen''') Lanthanides, Actanides and hydrogen''')
...@@ -131,106 +134,106 @@ class atomic_properties_pymat(MSection): ...@@ -131,106 +134,106 @@ class atomic_properties_pymat(MSection):
quadrupole moment in units of e*millibarns for various isotopes''') quadrupole moment in units of e*millibarns for various isotopes''')
max_oxd_state = Quantity(type = float, description='''Provides the Maximum oxidation state for element''') max_oxd_state = Quantity(type = float, description='''Provides the Maximum oxidation state for element''')
min_oxd_state = Quantity(type = float, description='''Provides the Minimum oxidation state for element''') min_oxd_state = Quantity(type = float, description='''Provides the Minimum oxidation state for element''')
ionic_radii_hs = Quantity(type = typing.Any, description='''Provides the Ionic radius of specie : Angs Unit''') ionic_radii_hs = Quantity(type = typing.Any, description='''Provides the Ionic radius of specie''',unit = units.angstrom)
ionic_radii_ls = Quantity(type = typing.Any, description='''Provides the Ionic radius of specie : Angs Unit''') ionic_radii_ls = Quantity(type = typing.Any, description='''Provides the Ionic radius of specie''',unit = units.angstrom)
class atomic_properties_lda2015(MSection): class atomic_properties_lda2015(MSection):
section_lda2015_metadata = SubSection(sub_section=metadata) section_lda2015_metadata = SubSection(sub_section=metadata)
''' '''
This section contains metadata information of several atomic features accessible from lda2015 paper as source This section contains metadata schema definition of several atomic features accessible from lda2015 paper as source
''' '''
atomic_number = Quantity(type = int, description='''Provides the number of protons found in nucleus''') atomic_number = Quantity(type = int, description='''Provides the number of protons found in nucleus''')
atomic_element_symbol = Quantity(type = str, description='''Provides the symbol of element as per periodic table''') atomic_element_symbol = Quantity(type = str, description='''Provides the symbol of element as per periodic table''')
atomic_r_s = Quantity(type = float, description='''Provides the s orbital atomic radii''') atomic_r_s = Quantity(type = float, description='''Provides the s orbital atomic radii''',unit = units.angstrom)
atomic_r_p = Quantity(type = float, description='''Provides the p orbital atomic radii''') atomic_r_p = Quantity(type = float, description='''Provides the p orbital atomic radii''',unit = units.angstrom)
atomic_r_d = Quantity(type = float, description='''Provides the d orbital atomic radii''') atomic_r_d = Quantity(type = float, description='''Provides the d orbital atomic radii''',unit = units.angstrom)
atomic_period = Quantity(type = int, description='''Provides the period number to which the element belongs in periodic table''') atomic_period = Quantity(type = int, description='''Provides the period number to which the element belongs in periodic table''',unit = units.dimensionless)
atomic_ea = Quantity(type = float, description='''Provides the atomic electron affinity calculated atomic_ea = Quantity(type = float, description='''Provides the atomic electron affinity calculated
from energy difference''') from energy difference''',unit = units.eV)
atomic_ip = Quantity(type = float, description='''Provides the atomic ionization potential calculated from energy difference''') atomic_ip = Quantity(type = float, description='''Provides the atomic ionization potential calculated from energy difference''',unit = units.eV)
atomic_homo = Quantity(type = float, description='''Provides the energy of highest fully filled molecular orbital''') atomic_homo = Quantity(type = float, description='''Provides the energy of highest fully filled molecular orbital''',unit = units.angstrom)
atomic_lumo = Quantity(type = float, description='''Provides the energy of lowest fully filled molecular orbital''') atomic_lumo = Quantity(type = float, description='''Provides the energy of lowest fully filled molecular orbital''',unit = units.angstrom)
class atomic_properties_magpie(MSection): class atomic_properties_magpie(MSection):
section_magpie_metadata = SubSection(sub_section=metadata) section_magpie_metadata = SubSection(sub_section=metadata)
''' '''
This section contains metadata information of several atomic features accessible from FHI as source This section contains metadata schema definition of several atomic features accessible from Magpie as source
https://github.com/hackingmaterials/matminer/tree/master/matminer/utils/data_files/magpie_elementdata
''' '''
atomic_number = Quantity(type = int, description='''Atomic number''') atomic_number = Quantity(type = int, description='''Atomic number''')
atomic_element_symbol = Quantity(type = str, description='''Provides the symbol of element as per periodic table''') atomic_element_symbol = Quantity(type = str, description='''Provides the symbol of element as per periodic table''')
atomic_radius = Quantity(type = float, description='''Atomic radius : Angs''') atomic_radius = Quantity(type = float, description='''Atomic radius''',unit = units.angstrom)
atomic_volume = Quantity(type = float, description='''Volume of an atom of each element : A^3 / atom''') atomic_volume = Quantity(type = float, description='''Volume of an atom of each element : A^3 / atom''')
atomic_weight = Quantity(type = float, description='''Atomic weight''') atomic_weight = Quantity(type = float, description='''Atomic weight''')
bulk_modulus = Quantity(type = float, description='''Bulk modulus : GPa''') bulk_modulus = Quantity(type = float, description='''Bulk modulus''',unit = units.GPa)
boiling_temp = Quantity(type = float, description='''Boiling temperature : K ''') boiling_temp = Quantity(type = float, description='''Boiling temperature''',unit = units.K)
periodict_column = Quantity(type = int, description='''Column on periodic table periodict_column = Quantity(type = int, description='''Column on periodic table
Notes: Column of all RE elements is listed as 3''') Notes: Column of all RE elements is listed as 3''')
covalent_radius = Quantity(type = float, description='''Covalent radius of each element : pm ''') covalent_radius = Quantity(type = float, description='''Covalent radius of each element ''',unit = units.pm)
atomic_density = Quantity(type = float, description='''Density of element at STP : g/L ''') atomic_density = Quantity(type = float, description='''Density of element at STP : g/L ''',unit = units.g/units.L)
atomic_ea = Quantity(type = float, description='''Electron affinitiy : kJ/mol''') atomic_ea = Quantity(type = float, description='''Electron affinitiy''',unit = units.kJ/units.mol)
atomic_en = Quantity(type = float, description='''Pauling electronegativity ''') atomic_en = Quantity(type = float, description='''Pauling electronegativity ''',unit = units.dimensionless)
atomic_ie_1 = Quantity(type = float, description='''Energy to remove the first electron from an element : eV''') atomic_ie_1 = Quantity(type = float, description='''Energy to remove the first electron from an element''',unit = units.eV)
gs_bandgap = Quantity(type = float, description='''DFT bandgap energy of T=0K ground state : eV''') gs_bandgap = Quantity(type = float, description='''DFT bandgap energy of T=0K ground state''',unit = units.eV)
gs_bcclatparam = Quantity(type = float, description='''Estimated BCC lattice parameter based on the DFT volume of the gs_bcclatparam = Quantity(type = float, description='''Estimated BCC lattice parameter based on the DFT volume of the
OQMD ground state for each element''') OQMD ground state for each element''')
atomic_cpmass = Quantity(type = float, description='''Specific heat capacity at STP : J/g-K''') atomic_cpmass = Quantity(type = float, description='''Specific heat capacity at STP''',unit = units.J/(units.g*units.K))
atomic_cpmolar = Quantity(type = float, description='''Molar heat capacity at STP : J/mol-K''') atomic_cpmolar = Quantity(type = float, description='''Molar heat capacity at STP''',unit = units.J/(units.mol*units.K))
atomic_hfu = Quantity(type = float, description='''Enthalpy of fusion for elements at their melting temperatures atomic_hfu = Quantity(type = float, description='''Enthalpy of fusion for elements at their melting temperatures''',unit = units.kJ/units.mol)
: kJ/mol''') atomic_hvap = Quantity(type = float, description='''Enthalpy of vaporization for elements at their boiling temperatures''',unit = units.kJ/units.mol)
atomic_hvap = Quantity(type = float, description='''Enthalpy of vaporization for elements at their boiling temperatures
: kJ/mol''')
gs_fcclatparam = Quantity(type = float, description='''Estimated FCC lattice parameter based on the DFT volume of the gs_fcclatparam = Quantity(type = float, description='''Estimated FCC lattice parameter based on the DFT volume of the
OQMD ground state for each element : Angs''') OQMD ground state for each element ''',unit = units.angstrom)
gs_energy_pa = Quantity(type = float, description='''DFT energy per atom (raw VASP value) of T=0K ground state : eV/atom ''') gs_energy_pa = Quantity(type = float, description='''DFT energy per atom (raw VASP value) of T=0K ground state : eV/atom ''')
gs_mag_mom = Quantity(type = float, description='''DFT magnetic momenet of T=0K ground state''') gs_mag_mom = Quantity(type = float, description='''DFT magnetic momenet of T=0K ground state''')
gs_volume_pa = Quantity(type = float, description='''DFT volume per atom of T=0K ground state : Angs^3/atom''') gs_volume_pa = Quantity(type = float, description='''DFT volume per atom of T=0K ground state : Angs^3/atom''')
atomic_hhip = Quantity(type = float, description='''Herfindahl−Hirschman Index (HHI) production values''') atomic_hhip = Quantity(type = float, description='''Herfindahl−Hirschman Index (HHI) production values''')
atomic_hhir = Quantity(type = float, description='''Herfindahl−Hirschman Index (HHI) reserves values''') atomic_hhir = Quantity(type = float, description='''Herfindahl−Hirschman Index (HHI) reserves values''')
atomic_ICSD_vol = Quantity(type = float, description='''Volume per atom of ICSD phae at STP''') atomic_ICSD_vol = Quantity(type = float, description='''Volume per atom of ICSD phae at STP''')
melting_point = Quantity(type = float, description='''Melting temperature of element : K''') melting_point = Quantity(type = float, description='''Melting temperature of element''',unit = units.K)
mendeleev_no = Quantity(type = float, description='''Mendeleev Number(position on the periodic table, counting columnwise mendeleev_no = Quantity(type = float, description='''Mendeleev Number(position on the periodic table, counting columnwise
from H)''') from H)''')
micracle_radius = Quantity(type = float, description='''Assessed radii of elements in metallic glass structures : pm Unit''') micracle_radius = Quantity(type = float, description='''Assessed radii of elements in metallic glass structures''',unit = units.pm)
molar_volume = Quantity(type = float, description='''Molar Volume : cm3 Unit''') molar_volume = Quantity(type = float, description='''Molar Volume''',unit = units.cubic_centimeter)
atomic_ws3 = Quantity(type = float, description='''Electron density at surface of Wigner-Sietz cell. Used in Miedema's model''') atomic_ws3 = Quantity(type = float, description='''Electron density at surface of Wigner-Sietz cell. Used in Miedema's model''')
atomic_ndunf = Quantity(type = float, description='''Property: Number of unfilled d valence orbitals atomic_ndunf = Quantity(type = float, description='''Property: Number of unfilled d valence orbitals
Notes: Number of unoccupied orbitals = 0 if shell unoccupied, Maximum-Filled if occupied''') Notes: Number of unoccupied orbitals = 0 if shell unoccupied, Maximum-Filled if occupied''')
atomic_ndval = Quantity(type = float, description='''Number of filled d valence orbitals''') atomic_ndval = Quantity(type = float, description='''Number of filled d valence orbitals''',unit = units.dimensionless)
atomic_nfunf = Quantity(type = float, description='''Property: Number of unfilled f valence orbitals atomic_nfunf = Quantity(type = float, description='''Property: Number of unfilled f valence orbitals
Notes: Number of unoccupied orbitals = 0 if shell unoccupied, Maximum-Filled if occupied''') Notes: Number of unoccupied orbitals = 0 if shell unoccupied, Maximum-Filled if occupied''',unit = units.dimensionless)
atomic_nfval = Quantity(type = float, description='''Number of filled f valence orbitals''') atomic_nfval = Quantity(type = float, description='''Number of filled f valence orbitals''',unit = units.dimensionless)
atomic_npunf = Quantity(type = float, description='''Number of unfilled p valence orbitals atomic_npunf = Quantity(type = float, description='''Number of unfilled p valence orbitals
Notes: Number of unoccupied orbitals = 0 if shell unoccupied, Maximum-Filled if occupied''') Notes: Number of unoccupied orbitals = 0 if shell unoccupied, Maximum-Filled if occupied''',unit = units.dimensionless)
atomic_npval = Quantity(type = float, description='''Number of filled p valence orbitals''') atomic_npval = Quantity(type = float, description='''Number of filled p valence orbitals''',unit = units.dimensionless)
atomic_nsunf = Quantity(type = float, description='''Number of unfilled s valence orbitals atomic_nsunf = Quantity(type = float, description='''Number of unfilled s valence orbitals
Notes: Number of unoccupied orbitals = 0 if shell unoccupied, Maximum-Filled if occupied''') Notes: Number of unoccupied orbitals = 0 if shell unoccupied, Maximum-Filled if occupied''',unit = units.dimensionless)
atomic_nsval = Quantity(type = float, description='''Number of filled s valence orbitals''') atomic_nsval = Quantity(type = float, description='''Number of filled s valence orbitals''',unit = units.dimensionless)
atomic_nunf = Quantity(type = float, description='''Number of unfilled valence orbitals atomic_nunf = Quantity(type = float, description='''Number of unfilled valence orbitals
Notes: Number of unoccupied orbitals = 0 if shell unoccupied, Maximum-Filled if occupied''') Notes: Number of unoccupied orbitals = 0 if shell unoccupied, Maximum-Filled if occupied''',unit = units.dimensionless)
atomic_nval = Quantity(type = float, description='''Number of valence electrons''') atomic_nval = Quantity(type = float, description='''Number of valence electrons''',unit = units.dimensionless)
atomic_oxstates = Quantity(type = typing.Any, description='''Observed oxidation states for each element''') atomic_oxstates = Quantity(type = typing.Any, description='''Observed oxidation states for each element''',unit = units.dimensionless)
atomic_pol = Quantity(type = float, description='''Static average electric dipole polarizability : 10^-24''') atomic_pol = Quantity(type = float, description='''Static average electric dipole polarizability : 10^-24''')
atomic_phi = Quantity(type = float, description='''Adjusted work function (used in the Miedema's model) : eV''') atomic_phi = Quantity(type = float, description='''Adjusted work function (used in the Miedema's model)''',unit = units.eV)
periodict_row = Quantity(type = int, description='''Row on periodic table''') periodict_row = Quantity(type = int, description='''Row on periodic table''',unit = units.dimensionless)
atomic_ie_2 = Quantity(type = float, description='''Energy to remove the second electron from an element : eV''') atomic_ie_2 = Quantity(type = float, description='''Energy to remove the second electron from an element''',unit = units.eV)
shear_mod = Quantity(type = float, description='''Shear modulus : GPa''') shear_mod = Quantity(type = float, description='''Shear modulus''',unit = units.GPa)
atomic_sgn = Quantity(type = float, description='''Space group of T=0K ground state structure atomic_sgn = Quantity(type = float, description='''Space group of T=0K ground state structure
Source: Only structures from the ICSD were evaluated Pm used OQMD groundstate in Spacegroup 194, 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''') which is only 4 meV/atom below 166. No ICSD structure''')
thermal_cond = Quantity(type = float, description='''Thermal conductivity : W/m-K Unit''') thermal_cond = Quantity(type = float, description='''Thermal conductivity''',unit = units.W/units.mK)
atomic_vdw_radius = Quantity(type = float, description='''Van der Waals radius : Angs Unit''') atomic_vdw_radius = Quantity(type = float, description='''Van der Waals radius''',unit = units.angstrom)
atomic_pp_r_s = Quantity(type = float, description='''Psuedopotential radius of s orbital : a.u ''') atomic_pp_r_s = Quantity(type = float, description='''Psuedopotential radius of s orbital : a.u ''')
atomic_pp_r_p = Quantity(type = float, description='''Psuedopotential radius of p orbital : a.u ''') atomic_pp_r_p = Quantity(type = float, description='''Psuedopotential radius of p orbital : a.u ''')
atomic_pp_r_d = Quantity(type = float, description='''Psuedopotential radius of d orbital : a.u ''') atomic_pp_r_d = Quantity(type = float, description='''Psuedopotential radius of d orbital : a.u ''')
atomic_pp_r_sig = Quantity(type = float, description='''Sum of the radii of s and p orbitals : a.u ''') atomic_pp_r_sig = Quantity(type = float, description='''Sum of the radii of s and p orbitals : a.u ''')
atomic_pp_r_pi = Quantity(type = float, description='''Absolute value of the different between the radii of s and atomic_pp_r_pi = Quantity(type = float, description='''Absolute value of the different between the radii of s and
p orbitals : a.u ''') p orbitals : a.u ''')
atomic_isalkali = Quantity(type = float, description='''Whether an element is an alkali or alkali earth metal''') atomic_isalkali = Quantity(type = float, description='''Boolean value of whether an element is an alkali or alkali earth metal''',unit = units.dimensionless)
atomic_isdblock = Quantity(type = float, description='''Whether an element is a d-block metal''') atomic_isdblock = Quantity(type = float, description='''Boolean value of whether an element is a d-block metal''',unit = units.dimensionless)
atomic_isfblock = Quantity(type = float, description='''Whether an element is an f-block metal''') atomic_isfblock = Quantity(type = float, description='''Boolean value of whether an element is an f-block metal''',unit = units.dimensionless)
atomic_ismetal = Quantity(type = float, description='''Whether an element is a metal''') atomic_ismetal = Quantity(type = float, description='''Boolean value of whether an element is a metal''',unit = units.dimensionless)
atomic_ismetalloid = Quantity(type = float, description='''Whether an element is a metalloid''') atomic_ismetalloid = Quantity(type = float, description='''Boolean value of whether an element is a metalloid''',unit = units.dimensionless)
atomic_isnonmetal = Quantity(type = float, description='''Whether an element is a nonmetal''') atomic_isnonmetal = Quantity(type = float, description='''Boolean value of whether an element is a nonmetal''',unit = units.dimensionless)
atomic_en_allen = Quantity(type = float, description='''Allen electronegativity ''') atomic_en_allen = Quantity(type = float, description='''Allen electronegativity ''',unit = units.dimensionless)
atomic_ie = Quantity(type = typing.Any, description='''Energy to remove the 1st,2nd,3rd.. electron from an element : eV ''') atomic_ie = Quantity(type = typing.Any, description='''Energy to remove the 1st,2nd,3rd.. electron from an element''',unit= units.eV)
thermal_cond_log = Quantity(type = float, description='''Logarithmic Thermal conductivity ''') thermal_cond_log = Quantity(type = float, description='''Logarithmic Thermal conductivity ''')
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