try:
entries = mpr.get_entries_in_chemsys(comp)
except:
continue
if len(entries) == 0:
continue
# pd = PhaseDiagram(entries)
# data = collections.defaultdict(list)
for e in entries:
com = e.entry_id
prop = mpr.query(criteria={"task_id": com}, properties=[\
"formation_energy_per_atom", \
"energy_per_atom", \
"spacegroup", \
"pretty_formula", \
"cif"])
form_energy = prop[0]['formation_energy_per_atom']
energy = prop[0]['energy_per_atom']
sp = prop[0]['spacegroup']['symbol']
name = prop[0]['pretty_formula']
struct = prop[0]['cif']
cif_name = './structure/' + com + '_' + name + '.cif'
Comps.add_component(name, energy, sp, struct, cif_name)
fcif = open(cif_name, 'w')
fcif.write(struct)
fcif.close()
Comps.get_formation_energy()
Comps.print_info()
