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Using the code snippet below, the returned query results show lattice parameters that are inconsistent with space group. In fact, the associated cif info always lists 'P1' as the space group.
How do I need to change this query? Thanks!
with MPRester(api_key="somecharacters",endpoint=None, notify_db_version=False, include_user_agent=False) as m:
q= m.query({ "spacegroup.number": 230},["material_id","spacegroup.number","cif","structure"])
for s in range(len(q)):
print(q[s]["material_id"], q[s]["spacegroup.number"],
q[s]["structure"].get_space_group_info(), q[s]["structure"].lattice.a,
q[s]["structure"].lattice.b, q[s]["structure"].lattice.c,
q[s]["structure"].lattice.alpha, q[s]["structure"].lattice.beta,
q[s]["structure"].lattice.gamma)
print(q[s]["cif"])
example result (note that the alpha, beta, gamma angles are not cubic)
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Using the code snippet below, the returned query results show lattice parameters that are inconsistent with space group. In fact, the associated cif info always lists 'P1' as the space group.
How do I need to change this query? Thanks!
example result (note that the alpha, beta, gamma angles are not cubic)
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