def __init__(self,symbol,oxidation,coordination=4):
Element.__init__(self,symbol)
self.oxidation = oxidation
self.coordination = coordination
# Get shannon radius for the oxidation state and coordination.
self.shannon_radius = None;
shannon_data = data_loader.lookup_element_shannon_radius_data(symbol);
for dataset in shannon_data:
if dataset['charge'] == oxidation and dataset['coordination'] == coordination:
self.shannon_radius = dataset['crystal_radius'];
# Get SSE_2015 (revised) for the oxidation state.
self.SSE_2015 = None
sse_2015_data = data_loader.lookup_element_sse2015_data(symbol);
if sse_2015_data:
for dataset in sse_2015_data:
if dataset['OxidationState'] == oxidation:
self.SSE_2015 = dataset['SolidStateEnergy2015']
else:
self.SSE_2015 = None
def __init__(self,symbol,oxidation,coordination):
Element.__init__(self,symbol)
self.oxidation = oxidation
self.coordination = coordination
# Get shannon radius for the oxidation state and coordination.
self.shannon_radius = None;
shannon_data = data_loader.lookup_element_shannon_radius_data(symbol);
for dataset in shannon_data:
if dataset['charge'] == oxidation and dataset['coordination'] == coordination:
self.shannon_radius = dataset['crystal_radius'];
# Get SSE_2015 (revised) for the oxidation state.
self.SSE_2015 = None
sse_2015_data = data_loader.lookup_element_sse2015_data(symbol);
for dataset in sse_2015_data:
if dataset['OxidationState'] == oxidation:
self.SSE_2015 = dataset['SolidStateEnergy2015']
def __init__(self,symbol,oxidation,coordination=4, radii_source="shannon"):
Element.__init__(self,symbol)
self.oxidation = oxidation
self.coordination = coordination
# Get shannon radius for the oxidation state and coordination.
self.shannon_radius = None;
if radii_source=="shannon":
shannon_data = data_loader.lookup_element_shannon_radius_data(symbol);
elif radii_source == "extended":
shannon_data = data_loader.lookup_element_shannon_radius_data_extendedML(symbol)
else:
print("Data source not recognised. Please select 'shannon' or 'extended'. ")
if shannon_data:
for dataset in shannon_data:
if dataset['charge'] == oxidation and str(coordination) == dataset['coordination'].split('_')[0]:
self.shannon_radius = dataset['crystal_radius'];
# Get ionic radius
self.ionic_radius = None;
if shannon_data:
for dataset in shannon_data:
if dataset['charge'] == oxidation and str(coordination) == dataset['coordination'].split('_')[0]:
self.ionic_radius = dataset['ionic_radius'];
# Get SSE_2015 (revised) for the oxidation state.
self.SSE_2015 = None
sse_2015_data = data_loader.lookup_element_sse2015_data(symbol);
if sse_2015_data:
for dataset in sse_2015_data:
if dataset['OxidationState'] == oxidation:
self.SSE_2015 = dataset['SolidStateEnergy2015']
else:
self.SSE_2015 = None
def __init__(self, symbol):
"""Initialise Element class
Args:
symbol (str): Chemical element symbol (e.g. 'Fe')
"""
dataset = data_loader.lookup_element_data(symbol, copy=False)
if dataset == None:
raise NameError("Elemental data for {0} not found.".format(symbol))
# Set coordination-environment data from the Shannon-radius data.
# As above, it is safe to use copy = False with this Get* function.
shannon_data = data_loader.lookup_element_shannon_radius_data(symbol, copy=False)
if shannon_data != None:
coord_envs = [row['coordination'] for row in shannon_data]
else:
coord_envs = None
HHI_scores = data_loader.lookup_element_hhis(symbol)
if HHI_scores == None:
HHI_scores = (None, None)
sse_data = data_loader.lookup_element_sse_data(symbol)
if sse_data:
sse = sse_data['SolidStateEnergy']
else:
sse = None
sse_Pauling_data = data_loader.lookup_element_sse_pauling_data(symbol)
if sse_Pauling_data:
sse_Pauling = sse_Pauling_data['SolidStateEnergyPauling']
else:
sse_Pauling = None
for attribute, value in (
('coord_envs', coord_envs),
('covalent_radius', dataset['r_cov']),
('crustal_abundance', dataset['Abundance']),
('e_affinity', dataset['e_affinity']),
('eig', dataset['p_eig']),
('eig_s', dataset['s_eig']),
('HHI_p', HHI_scores[0]),
('HHI_r', HHI_scores[1]),
('ionpot', dataset['ion_pot']),
('mass', dataset['Mass']),
('name', dataset['Name']),
('number', dataset['Z']),
('oxidation_states',
data_loader.lookup_element_oxidation_states(symbol)),
('oxidation_states_icsd',
data_loader.lookup_element_oxidation_states_icsd(symbol)),
('oxidation_states_sp',
data_loader.lookup_element_oxidation_states_sp(symbol)),
('dipol', dataset['dipol']),
('pauling_eneg', dataset['el_neg']),
('SSE', sse),
('SSEPauling', sse_Pauling),
('symbol', symbol),
#('vdw_radius', dataset['RVdW']),
):
setattr(self, attribute, value)
def __init__(self, symbol):
"""Initialise Element class
Args:
symbol (str): Chemical element symbol (e.g. 'Fe')
"""
dataset = data_loader.lookup_element_data(symbol, copy=False)
if dataset == None:
raise NameError("Elemental data for {0} not found.".format(symbol))
# Set coordination-environment data from the Shannon-radius data.
# As above, it is safe to use copy = False with this Get* function.
shannon_data = data_loader.lookup_element_shannon_radius_data(symbol, copy=False)
if shannon_data != None:
coord_envs = [row['coordination'] for row in shannon_data]
else:
coord_envs = None
HHI_scores = data_loader.lookup_element_hhis(symbol)
if HHI_scores == None:
HHI_scores = (None, None)
sse_data = data_loader.lookup_element_sse_data(symbol)
if sse_data:
sse = sse_data['SolidStateEnergy']
else:
sse = None
sse_Pauling_data = data_loader.lookup_element_sse_pauling_data(symbol)
if sse_Pauling_data:
sse_Pauling = sse_Pauling_data['SolidStateEnergyPauling']
else:
sse_Pauling = None
for attribute, value in (
('coord_envs', coord_envs),
('covalent_radius', dataset['r_cov']),
('crustal_abundance', dataset['Abundance']),
('e_affinity', dataset['e_affinity']),
('eig', dataset['p_eig']),
('eig_s', dataset['s_eig']),
('HHI_p', HHI_scores[0]),
('HHI_r', HHI_scores[1]),
('ionpot', dataset['ion_pot']),
('mass', dataset['Mass']),
('name', dataset['Name']),
('number', dataset['Z']),
('oxidation_states',
data_loader.lookup_element_oxidation_states(symbol)),
('oxidation_states_icsd',
data_loader.lookup_element_oxidation_states_icsd(symbol)),
('oxidation_states_sp',
data_loader.lookup_element_oxidation_states_sp(symbol)),
('dipol', dataset['dipol']),
('pauling_eneg', dataset['el_neg']),
('SSE', sse),
('SSEPauling', sse_Pauling),
('symbol', symbol),
#('vdw_radius', dataset['RVdW']),
):
setattr(self, attribute, value)
