import json from ase.data import chemical_symbols from ase.data import reference_states from random import randint # get fcc stuff chemical_symbols_fcc = [ sym for pk, sym in enumerate(chemical_symbols) if reference_states[pk] and reference_states[pk].get("symmetry") == "fcc" ] chemical_symbols_bcc = [ sym for pk, sym in enumerate(chemical_symbols) if reference_states[pk] and reference_states[pk].get("symmetry") == "bcc" ] with open("test_generator.json", "w") as f: for element in chemical_symbols_fcc: kimnum = "{:012d}".format(randint(0, 10 ** 12 - 1)) f.write( json.dumps({"symbol": element, "lattice": "fcc", "kimnum": kimnum}) + "\n" ) for element in chemical_symbols_bcc: kimnum = "{:012d}".format(randint(0, 10 ** 12 - 1)) f.write( json.dumps({"symbol": element, "lattice": "bcc", "kimnum": kimnum}) + "\n" )