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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);
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.
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
"""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
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: