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wyckoff_parameters.py
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wyckoff_parameters.py
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# coding: utf-8
# Copyright ? 2016 YunXing Zuo
import numpy as np
__author__ = 'YunXing Zuo'
__email__ = '[email protected]'
__date__ = 'Dec. 22, 2016'
def wyckoff_parameter(symbol, letter):
if symbol in 'P1':
return sp_1_parameter(letter)
elif symbol in 'P-1':
return sp_2_parameter(letter)
elif symbol in 'P2':
return sp_3_parameter(letter)
elif symbol in 'P2_1':
return sp_4_parameter(letter)
elif symbol in 'C2':
return sp_5_parameter(letter)
elif symbol in 'Pm':
return sp_6_parameter(letter)
elif symbol in 'Pc':
return sp_7_parameter(letter)
elif symbol in 'Cm':
return sp_8_parameter(letter)
elif symbol in 'Cc':
return sp_9_parameter(letter)
elif symbol in 'P2/m':
return sp_10_parameter(letter)
elif symbol in 'P2_1/m':
return sp_11_parameter(letter)
elif symbol in 'C2/m':
return sp_12_parameter(letter)
elif symbol in 'P2/c':
return sp_13_parameter(letter)
elif symbol in 'P2_1/c':
return sp_14_parameter(letter)
elif symbol in 'C2/c':
return sp_15_parameter(letter)
elif symbol in 'P222':
return sp_16_parameter(letter)
elif symbol in 'P222_1':
return sp_17_parameter(letter)
elif symbol in 'P2_12_12':
return sp_18_parameter(letter)
elif symbol in 'P2_12_12_1':
return sp_19_parameter(letter)
elif symbol in 'C222_1':
return sp_20_parameter(letter)
elif symbol in 'C222':
return sp_21_parameter(letter)
elif symbol in 'F222':
return sp_22_parameter(letter)
elif symbol in 'I222':
return sp_23_parameter(letter)
elif symbol in 'I2_12_12_1':
return sp_24_parameter(letter)
elif symbol in 'Pmm2':
return sp_25_parameter(letter)
elif symbol in 'Pmc2_1':
return sp_26_parameter(letter)
elif symbol in 'Pcc2':
return sp_27_parameter(letter)
elif symbol in 'Pma2':
return sp_28_parameter(letter)
elif symbol in 'Pca2_1':
return sp_29_parameter(letter)
elif symbol in 'Pnc2':
return sp_30_parameter(letter)
elif symbol in 'Pmn2_1':
return sp_31_parameter(letter)
elif symbol in 'Pba2':
return sp_32_parameter(letter)
elif symbol in 'Pna2_1':
return sp_33_parameter(letter)
elif symbol in 'Pnn2':
return sp_34_parameter(letter)
elif symbol in 'Cmm2':
return sp_35_parameter(letter)
elif symbol in 'Cmc2_1':
return sp_36_parameter(letter)
elif symbol in 'Ccc2':
return sp_37_parameter(letter)
elif symbol in 'Amm2':
return sp_38_parameter(letter)
elif symbol in 'Aem2':
return sp_39_parameter(letter)
elif symbol in 'Ama2':
return sp_40_parameter(letter)
elif symbol in 'Aea2':
return sp_41_parameter(letter)
elif symbol in 'Fmm2':
return sp_42_parameter(letter)
elif symbol in 'Fdd2':
return sp_43_parameter(letter)
elif symbol in 'Imm2':
return sp_44_parameter(letter)
elif symbol in 'Iba2':
return sp_45_parameter(letter)
elif symbol in 'Ima2':
return sp_46_parameter(letter)
elif symbol in 'Pmmm':
return sp_47_parameter(letter)
elif symbol in 'Pnnn':
return sp_48_parameter(letter)
elif symbol in 'Pccm':
return sp_49_parameter(letter)
elif symbol in 'Pban':
return sp_50_parameter(letter)
elif symbol in 'Pmma':
return sp_51_parameter(letter)
elif symbol in 'Pnna':
return sp_52_parameter(letter)
elif symbol in 'Pmna':
return sp_53_parameter(letter)
elif symbol in 'Pcca':
return sp_54_parameter(letter)
elif symbol in 'Pbam':
return sp_55_parameter(letter)
elif symbol in 'Pccn':
return sp_56_parameter(letter)
elif symbol in 'Pbcm':
return sp_57_parameter(letter)
elif symbol in 'Pnnm':
return sp_58_parameter(letter)
elif symbol in 'Pmmn':
return sp_59_parameter(letter)
elif symbol in 'Pbcn':
return sp_60_parameter(letter)
elif symbol in 'Pbca':
return sp_61_parameter(letter)
elif symbol in 'Pnma':
return sp_62_parameter(letter)
elif symbol in 'Cmcm':
return sp_63_parameter(letter)
elif symbol in 'Cmce':
return sp_64_parameter(letter)
elif symbol in 'Cmmm':
return sp_65_parameter(letter)
elif symbol in 'Cccm':
return sp_66_parameter(letter)
elif symbol in 'Cmme':
return sp_67_parameter(letter)
elif symbol in 'Ccce':
return sp_68_parameter(letter)
elif symbol in 'Fmmm':
return sp_69_parameter(letter)
elif symbol in 'Fddd':
return sp_70_parameter(letter)
elif symbol in 'Immm':
return sp_71_parameter(letter)
elif symbol in 'Ibam':
return sp_72_parameter(letter)
elif symbol in 'Ibca':
return sp_73_parameter(letter)
elif symbol in 'Imma':
return sp_74_parameter(letter)
elif symbol in 'P4':
return sp_75_parameter(letter)
elif symbol in 'P4_1':
return sp_76_parameter(letter)
elif symbol in 'P4_2':
return sp_77_parameter(letter)
elif symbol in 'P4_3':
return sp_78_parameter(letter)
elif symbol in 'I4':
return sp_79_parameter(letter)
elif symbol in 'I4_1':
return sp_80_parameter(letter)
elif symbol in 'P-4':
return sp_81_parameter(letter)
elif symbol in 'I-4':
return sp_82_parameter(letter)
elif symbol in 'P4/m':
return sp_83_parameter(letter)
elif symbol in 'P4_2/m':
return sp_84_parameter(letter)
elif symbol in 'P4/n':
return sp_85_parameter(letter)
elif symbol in 'P4_2/n':
return sp_86_parameter(letter)
elif symbol in 'I4/m':
return sp_87_parameter(letter)
elif symbol in 'I4_1/a':
return sp_88_parameter(letter)
elif symbol in 'P422':
return sp_89_parameter(letter)
elif symbol in 'P42_12':
return sp_90_parameter(letter)
elif symbol in 'P4_122':
return sp_91_parameter(letter)
elif symbol in 'P4_12_12':
return sp_92_parameter(letter)
elif symbol in 'P4_222':
return sp_93_parameter(letter)
elif symbol in 'P4_22_12':
return sp_94_parameter(letter)
elif symbol in 'P4_322':
return sp_95_parameter(letter)
elif symbol in 'P4_32_12':
return sp_96_parameter(letter)
elif symbol in 'I422':
return sp_97_parameter(letter)
elif symbol in 'I4_122':
return sp_98_parameter(letter)
elif symbol in 'P4mm':
return sp_99_parameter(letter)
elif symbol in 'P4bm':
return sp_100_parameter(letter)
elif symbol in 'P4_2cm':
return sp_101_parameter(letter)
elif symbol in 'P4_2nm':
return sp_102_parameter(letter)
elif symbol in 'P4cc':
return sp_103_parameter(letter)
elif symbol in 'P4nc':
return sp_104_parameter(letter)
elif symbol in 'P4_2mc':
return sp_105_parameter(letter)
elif symbol in 'P4_2bc':
return sp_106_parameter(letter)
elif symbol in 'I4mm':
return sp_107_parameter(letter)
elif symbol in 'I4cm':
return sp_108_parameter(letter)
elif symbol in 'I4_1md':
return sp_109_parameter(letter)
elif symbol in 'I4_1cd':
return sp_110_parameter(letter)
elif symbol in 'P-42m':
return sp_111_parameter(letter)
elif symbol in 'P-42c':
return sp_112_parameter(letter)
elif symbol in 'P-42_1m':
return sp_113_parameter(letter)
elif symbol in 'P-42_1c':
return sp_114_parameter(letter)
elif symbol in 'P-4m2':
return sp_115_parameter(letter)
elif symbol in 'P-4c2':
return sp_116_parameter(letter)
elif symbol in 'P-4b2':
return sp_117_parameter(letter)
elif symbol in 'P-4n2':
return sp_118_parameter(letter)
elif symbol in 'I-4m2':
return sp_119_parameter(letter)
elif symbol in 'I-4c2':
return sp_120_parameter(letter)
elif symbol in 'I-42m':
return sp_121_parameter(letter)
elif symbol in 'I-42d':
return sp_122_parameter(letter)
elif symbol in 'P4/mmm':
return sp_123_parameter(letter)
elif symbol in 'P4/mcc':
return sp_124_parameter(letter)
elif symbol in 'P4/nbm':
return sp_125_parameter(letter)
elif symbol in 'P4/nnc':
return sp_126_parameter(letter)
elif symbol in 'P4/mbm':
return sp_127_parameter(letter)
elif symbol in 'P4/mnc':
return sp_128_parameter(letter)
elif symbol in 'P4/nmm':
return sp_129_parameter(letter)
elif symbol in 'P4/ncc':
return sp_130_parameter(letter)
elif symbol in 'P4_2/mmc':
return sp_131_parameter(letter)
elif symbol in 'P4_2/mcm':
return sp_132_parameter(letter)
elif symbol in 'P4_2/nbc':
return sp_133_parameter(letter)
elif symbol in 'P4_2/nnm':
return sp_134_parameter(letter)
elif symbol in 'P4_2/mbc':
return sp_135_parameter(letter)
elif symbol in 'P4_2/mnm':
return sp_136_parameter(letter)
elif symbol in 'P4_2/nmc':
return sp_137_parameter(letter)
elif symbol in 'P4_2/ncm':
return sp_138_parameter(letter)
elif symbol in 'I4/mmm':
return sp_139_parameter(letter)
elif symbol in 'I4/mcm':
return sp_140_parameter(letter)
elif symbol in 'I4_1/amd':
return sp_141_parameter(letter)
elif symbol in 'I4_1/acd':
return sp_142_parameter(letter)
elif symbol in 'P3':
return sp_143_parameter(letter)
elif symbol in 'P3_1':
return sp_144_parameter(letter)
elif symbol in 'P3_2':
return sp_145_parameter(letter)
elif symbol in 'R3':
return sp_146_parameter_R(letter)
elif symbol in 'R3H':
return sp_146_parameter_H(letter)
elif symbol in 'P-3':
return sp_147_parameter(letter)
elif symbol in 'R-3':
return sp_148_parameter_R(letter)
elif symbol in 'R-3H':
return sp_148_parameter_H(letter)
elif symbol in 'P312':
return sp_149_parameter(letter)
elif symbol in 'P321':
return sp_150_parameter(letter)
elif symbol in 'P3_112':
return sp_151_parameter(letter)
elif symbol in 'P3_121':
return sp_152_parameter(letter)
elif symbol in 'P3_212':
return sp_153_parameter(letter)
elif symbol in 'P3_221':
return sp_154_parameter(letter)
elif symbol in 'R32':
return sp_155_parameter_R(letter)
elif symbol in 'R32H':
return sp_155_parameter_H(letter)
elif symbol in 'P3m1':
return sp_156_parameter(letter)
elif symbol in 'P31m':
return sp_157_parameter(letter)
elif symbol in 'P3c1':
return sp_158_parameter(letter)
elif symbol in 'P31c':
return sp_159_parameter(letter)
elif symbol in 'R3m':
return sp_160_parameter_R(letter)
elif symbol in 'R3mH':
return sp_160_parameter_H(letter)
elif symbol in 'R3c':
return sp_161_parameter_R(letter)
elif symbol in 'R3cH':
return sp_161_parameter_H(letter)
elif symbol in 'P-31m':
return sp_162_parameter(letter)
elif symbol in 'P-31c':
return sp_163_parameter(letter)
elif symbol in 'P-3m1':
return sp_164_parameter(letter)
elif symbol in 'P-3c1':
return sp_165_parameter(letter)
elif symbol in 'R-3m':
return sp_166_parameter_R(letter)
elif symbol in 'R-3mH':
return sp_166_parameter_H(letter)
elif symbol in 'R-3c':
return sp_167_parameter_R(letter)
elif symbol in 'R-3cH':
return sp_167_parameter_H(letter)
elif symbol in 'P6':
return sp_168_parameter(letter)
elif symbol in 'P6_1':
return sp_169_parameter(letter)
elif symbol in 'P6_5':
return sp_170_parameter(letter)
elif symbol in 'P6_2':
return sp_171_parameter(letter)
elif symbol in 'P6_4':
return sp_172_parameter(letter)
elif symbol in 'P6_3':
return sp_173_parameter(letter)
elif symbol in 'P-6':
return sp_174_parameter(letter)
elif symbol in 'P6/m':
return sp_175_parameter(letter)
elif symbol in 'P6_3/m':
return sp_176_parameter(letter)
elif symbol in 'P622':
return sp_177_parameter(letter)
elif symbol in 'P6_122':
return sp_178_parameter(letter)
elif symbol in 'P6_522':
return sp_179_parameter(letter)
elif symbol in 'P6_222':
return sp_180_parameter(letter)
elif symbol in 'P6_422':
return sp_181_parameter(letter)
elif symbol in 'P6_322':
return sp_182_parameter(letter)
elif symbol in 'P6mm':
return sp_183_parameter(letter)
elif symbol in 'P6cc':
return sp_184_parameter(letter)
elif symbol in 'P6_3cm':
return sp_185_parameter(letter)
elif symbol in 'P6_3mc':
return sp_186_parameter(letter)
elif symbol in 'P-6m2':
return sp_187_parameter(letter)
elif symbol in 'P-6c2':
return sp_188_parameter(letter)
elif symbol in 'P-62m':
return sp_189_parameter(letter)
elif symbol in 'P-62c':
return sp_190_parameter(letter)
elif symbol in 'P6/mmm':
return sp_191_parameter(letter)
elif symbol in 'P6/mcc':
return sp_192_parameter(letter)
elif symbol in 'P6_3/mcm':
return sp_193_parameter(letter)
elif symbol in 'P6_3/mmc':
return sp_194_parameter(letter)
elif symbol in 'P23':
return sp_195_parameter(letter)
elif symbol in 'F23':
return sp_196_parameter(letter)
elif symbol in 'I23':
return sp_197_parameter(letter)
elif symbol in 'P2_13':
return sp_198_parameter(letter)
elif symbol in 'I2_13':
return sp_199_parameter(letter)
elif symbol in 'Pm-3':
return sp_200_parameter(letter)
elif symbol in 'Pn-3':
return sp_201_parameter(letter)
elif symbol in 'Fm-3':
return sp_202_parameter(letter)
elif symbol in 'Fd-3':
return sp_203_parameter(letter)
elif symbol in 'Im-3':
return sp_204_parameter(letter)
elif symbol in 'Pa-3':
return sp_205_parameter(letter)
elif symbol in 'Ia-3':
return sp_206_parameter(letter)
elif symbol in 'P432':
return sp_207_parameter(letter)
elif symbol in 'P4_232':
return sp_208_parameter(letter)
elif symbol in 'F432':
return sp_209_parameter(letter)
elif symbol in 'F4_132':
return sp_210_parameter(letter)
elif symbol in 'I432':
return sp_211_parameter(letter)
elif symbol in 'P4_332':
return sp_212_parameter(letter)
elif symbol in 'P4_132':
return sp_213_parameter(letter)
elif symbol in 'I4_132':
return sp_214_parameter(letter)
elif symbol in 'P-43m':
return sp_215_parameter(letter)
elif symbol in 'F-43m':
return sp_216_parameter(letter)
elif symbol in 'I-43m':
return sp_217_parameter(letter)
elif symbol in 'P-43n':
return sp_218_parameter(letter)
elif symbol in 'F-43c':
return sp_219_parameter(letter)
elif symbol in 'I-43d':
return sp_220_parameter(letter)
elif symbol in 'Pm-3m':
return sp_221_parameter(letter)
elif symbol in 'Pn-3n':
return sp_222_parameter(letter)
elif symbol in 'Pm-3n':
return sp_223_parameter(letter)
elif symbol in 'Pn-3m':
return sp_224_parameter(letter)
elif symbol in 'Fm-3m':
return sp_225_parameter(letter)
elif symbol in 'Fm-3c':
return sp_226_parameter(letter)
elif symbol in 'Fd-3m':
return sp_227_parameter(letter)
elif symbol in 'Fd-3c':
return sp_228_parameter(letter)
elif symbol in 'Im-3m':
return sp_229_parameter(letter)
elif symbol in 'Ia-3d':
return sp_230_parameter(letter)
parameter = [np.array([True, True, True]), np.array([True, True, False]), np.array([True, False, True]), np.array([False, True, True]), \
np.array([True, False, False]), np.array([False, True, False]), np.array([False, False, True]), np.array([False, False, False])]
def sp_1_parameter(letter):
letters_selection = ['a']
if not letter in letters_selection:
raise ValueError("It is not a P1 wyckoff position!")
else:
return parameter[0]
def sp_2_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i']
if not letter in letters_selection:
raise ValueError("It is not a P-1 wyckoff position!")
elif letter in ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h']:
return parameter[7]
else:
return parameter[0]
def sp_3_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e']
if not letter in letters_selection:
raise ValueError("It is not a P2 wyckoff position!")
elif letter in ['a', 'b', 'c', 'd']:
return parameter[5]
else:
return parameter[0]
def sp_4_parameter(letter):
letters_selection = ['a']
if not letter in letters_selection:
raise ValueError("It is not a P2_1 wyckoff position!")
else:
return parameter[0]
def sp_5_parameter(letter):
letters_selection = ['a', 'b', 'c']
if not letter in letters_selection:
raise ValueError("It is not a C2 wyckoff position!")
elif letter in ['a', 'b']:
return parameter[5]
else:
return parameter[0]
def sp_6_parameter(letter):
letters_selection = ['a', 'b', 'c']
if not letter in letters_selection:
raise ValueError("It is not a Pm wyckoff position!")
elif letter in ['a', 'b']:
return parameter[2]
else:
return parameter[0]
def sp_7_parameter(letter):
letters_selection = ['a']
if not letter in letters_selection:
raise ValueError("It is not a Pc wyckoff position!")
else:
return parameter[0]
def sp_8_parameter(letter):
letters_selection = ['a', 'b']
if not letter in letters_selection:
raise ValueError("It is not a Cm wyckoff position!")
elif letter in ['a']:
return parameter[2]
else:
return parameter[0]
def sp_9_parameter(letter):
letters_selection = ['a']
if not letter in letters_selection:
raise ValueError("It is not a Cc wyckoff position!")
else:
return parameter[0]
def sp_10_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k', 'l', 'm', 'n', 'o']
if not letter in letters_selection:
raise ValueError("It is not a P2/m wyckoff position!")
elif letter in ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h']:
return parameter[7]
elif letter in ['i', 'j', 'k', 'l']:
return parameter[5]
elif letter in ['m', 'n']:
return parameter[2]
else:
return parameter[0]
def sp_11_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e', 'f']
if not letter in letters_selection:
raise ValueError("It is not a P2_1/m wyckoff position!")
elif letter in ['a', 'b', 'c', 'd']:
return parameter[7]
elif letter in ['e']:
return parameter[2]
else:
return parameter[0]
def sp_12_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j']
if not letter in letters_selection:
raise ValueError("It is not a C2/m wyckoff position!")
elif letter in ['a', 'b', 'c', 'd', 'e', 'f']:
return parameter[7]
elif letter in ['g', 'h']:
return parameter[5]
elif letter in ['i']:
return parameter[2]
else:
return parameter[0]
def sp_13_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e', 'f', 'g']
if not letter in letters_selection:
raise ValueError("It is not a P2/c wyckoff position!")
elif letter in ['a', 'b', 'c', 'd']:
return parameter[7]
elif letter in ['e', 'f']:
return parameter[5]
else:
return parameter[0]
def sp_14_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e']
if not letter in letters_selection:
raise ValueError("It is not a P2_1/c wyckoff position!")
elif letter in ['a', 'b', 'c', 'd']:
return parameter[7]
else:
return parameter[0]
def sp_15_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e', 'f']
if not letter in letters_selection:
raise ValueError("It is not a C2/c wyckoff position!")
elif letter in ['a', 'b', 'c', 'd']:
return parameter[7]
elif letter in ['e']:
return parameter[5]
else:
return parameter[0]
def sp_16_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k', 'l', 'm', 'n', 'o', 'p', 'q', 'r', 's', 't', 'u']
if not letter in letters_selection:
raise ValueError("It is not a P222 wyckoff position!")
elif letter in ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h']:
return parameter[7]
elif letter in ['i', 'j', 'k', 'l']:
return parameter[4]
elif letter in ['m', 'n', 'o', 'p']:
return parameter[5]
elif letter in ['q', 'r', 's', 't']:
return parameter[6]
else:
return parameter[0]
def sp_17_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e']
if not letter in letters_selection:
raise ValueError("It is not a P222_1 wyckoff position!")
elif letter in ['a', 'b']:
return parameter[4]
elif letter in ['c', 'd']:
return parameter[5]
else:
return parameter[0]
def sp_18_parameter(letter):
letters_selection = ['a', 'b', 'c']
if not letter in letters_selection:
raise ValueError("It is not a P2_12_12 wyckoff position!")
elif letter in ['a', 'b']:
return parameter[6]
else:
return parameter[0]
def sp_19_parameter(letter):
letters_selection = ['a']
if not letter in letters_selection:
raise ValueError("It is not a P2_12_12_1 wyckoff position!")
else:
return parameter[0]
def sp_20_parameter(letter):
letters_selection = ['a', 'b', 'c']
if not letter in letters_selection:
raise ValueError("It is not a C222_1 wyckoff position!")
elif letter in ['a']:
return parameter[4]
elif letter in ['b']:
return parameter[5]
else:
return parameter[0]
def sp_21_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k', 'l']
if not letter in letters_selection:
raise ValueError("It is not a C222 wyckoff position!")
elif letter in ['a', 'b', 'c', 'd']:
return parameter[7]
elif letter in ['e', 'f']:
return parameter[4]
elif letter in ['g', 'h']:
return parameter[5]
elif letter in ['i', 'j', 'k']:
return parameter[6]
else:
return parameter[0]
def sp_22_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k']
if not letter in letters_selection:
raise ValueError("It is not a F222 wyckoff position!")
elif letter in ['a', 'b', 'c', 'd']:
return parameter[7]
elif letter in ['e', 'j']:
return parameter[4]
elif letter in ['f', 'i']:
return parameter[5]
elif letter in ['g', 'h']:
return parameter[6]
else:
return parameter[0]
def sp_23_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k']
if not letter in letters_selection:
raise ValueError("It is not a I222 wyckoff position!")
elif letter in ['a', 'b', 'c', 'd']:
return parameter[7]
elif letter in ['e', 'f']:
return parameter[4]
elif letter in ['g', 'h']:
return parameter[5]
elif letter in ['i', 'j']:
return parameter[6]
else:
return parameter[0]
def sp_24_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd']
if not letter in letters_selection:
raise ValueError("It is not a I2_12_12_1 wyckoff position!")
elif letter in ['a']:
return parameter[4]
elif letter in ['b']:
return parameter[5]
elif letter in ['c']:
return parameter[6]
else:
return parameter[0]
def sp_25_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i']
if not letter in letters_selection:
raise ValueError("It is not a Pmm2 wyckoff position!")
elif letter in ['a', 'b', 'c', 'd']:
return parameter[6]
elif letter in ['e', 'f']:
return parameter[2]
elif letter in ['g', 'h']:
return parameter[3]
else:
return parameter[0]
def sp_26_parameter(letter):
letters_selection = ['a', 'b', 'c']
if not letter in letters_selection:
raise ValueError("It is not a Pmc2_1 wyckoff position!")
elif letter in ['a', 'b']:
return parameter[3]
else:
return parameter[0]
def sp_27_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e']
if not letter in letters_selection:
raise ValueError("It is not a Pcc2 wyckoff position!")
elif letter in ['a', 'b', 'c', 'd']:
return parameter[6]
else:
return parameter[0]
def sp_28_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd']
if not letter in letters_selection:
raise ValueError("It is not a Pma2 wyckoff position!")
elif letter in ['a', 'b']:
return parameter[6]
elif letter in ['c']:
return parameter[3]
else:
return parameter[0]
def sp_29_parameter(letter):
letters_selection = ['a']
if not letter in letters_selection:
raise ValueError("It is not a Pca2_1 wyckoff position!")
else:
return parameter[0]
def sp_30_parameter(letter):
letters_selection = ['a', 'b', 'c']
if not letter in letters_selection:
raise ValueError("It is not a Pnc2 wyckoff position!")
elif letter in ['a', 'b']:
return parameter[6]
else:
return parameter[0]
def sp_31_parameter(letter):
letters_selection = ['a', 'b']
if not letter in letters_selection:
raise ValueError("It is not a Pmn2_1 wyckoff position!")
elif letter in ['a']:
return parameter[3]
else:
return parameter[0]
def sp_32_parameter(letter):
letters_selection = ['a', 'b', 'c']
if not letter in letters_selection:
raise ValueError("It is not a Pba2 wyckoff position!")
elif letter in ['a', 'b']:
return parameter[6]
else:
return parameter[0]
def sp_33_parameter(letter):
letters_selection = ['a']
if not letter in letters_selection:
raise ValueError("It is not a Pna2_1 wyckoff position!")
else:
return parameter[0]
def sp_34_parameter(letter):
letters_selection = ['a', 'b', 'c']
if not letter in letters_selection:
raise ValueError("It is not a Pnn2 wyckoff position!")
elif letter in ['a', 'b']:
return parameter[6]
else:
return parameter[0]
def sp_35_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e', 'f']
if not letter in letters_selection:
raise ValueError("It is not a Cmm2 wyckoff position!")
elif letter in ['a', 'b', 'c']:
return parameter[6]
elif letter in ['d']:
return parameter[2]
elif letter in ['e']:
return parameter[3]
else:
return parameter[0]
def sp_36_parameter(letter):
letters_selection = ['a', 'b']
if not letter in letters_selection:
raise ValueError("It is not a Cmc2_1 wyckoff position!")
elif letter in ['a']:
return parameter[3]
else:
return parameter[0]
def sp_37_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd']
if not letter in letters_selection:
raise ValueError("It is not a Ccc2 wyckoff position!")
elif letter in ['a', 'b', 'c']:
return parameter[6]
else:
return parameter[0]
def sp_38_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e', 'f']
if not letter in letters_selection:
raise ValueError("It is not a Amm2 wyckoff position!")
elif letter in ['a', 'b']:
return parameter[6]
elif letter in ['c']:
return parameter[2]
elif letter in ['d', 'e']:
return parameter[3]
else:
return parameter[0]
def sp_39_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd']
if not letter in letters_selection:
raise ValueError("It is not a Aem2 wyckoff position!")
elif letter in ['a', 'b']:
return parameter[6]
elif letter in ['c']:
return parameter[2]
else:
return parameter[0]
def sp_40_parameter(letter):
letters_selection = ['a', 'b', 'c']
if not letter in letters_selection:
raise ValueError("It is not a Ama2 wyckoff position!")
elif letter in ['a']:
return parameter[6]
elif letter in ['b']:
return parameter[3]
else:
return parameter[0]
def sp_41_parameter(letter):
letters_selection = ['a', 'b']
if not letter in letters_selection:
raise ValueError("It is not a Aea2 wyckoff position!")
elif letter in ['a']:
return parameter[6]
else:
return parameter[0]
def sp_42_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e']
if not letter in letters_selection:
raise ValueError("It is not a Fmm2 wyckoff position!")
elif letter in ['a', 'b']:
return parameter[6]
elif letter in ['c']:
return parameter[3]
elif letter in ['d']:
return parameter[2]
else:
return parameter[0]
def sp_43_parameter(letter):
letters_selection = ['a', 'b']
if not letter in letters_selection:
raise ValueError("It is not a Fdd2 wyckoff position!")
elif letter in ['a']:
return parameter[6]
else:
return parameter[0]
def sp_44_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e']
if not letter in letters_selection:
raise ValueError("It is not a Imm2 wyckoff position!")
elif letter in ['a', 'b']:
return parameter[6]
elif letter in ['c']:
return parameter[2]
elif letter in ['d']:
return parameter[3]
else:
return parameter[0]
def sp_45_parameter(letter):
letters_selection = ['a', 'b', 'c']
if not letter in letters_selection:
raise ValueError("It is not a Iba2 wyckoff position!")
elif letter in ['a', 'b']:
return parameter[6]
else:
return parameter[0]
def sp_46_parameter(letter):
letters_selection = ['a', 'b', 'c']
if not letter in letters_selection:
raise ValueError("It is not a Ima2 wyckoff position!")
elif letter in 'a':
return parameter[6]
elif letter in 'b':
return parameter[3]
else:
return parameter[0]
def sp_47_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k', 'l', 'm', 'n', 'o', 'p', 'q', 'r', 's', 't', 'u', 'v', 'w', 'x', 'y', 'z', 'A']
if not letter in letters_selection:
raise ValueError("It is not a Pmmm wyckoff position!")
elif letter in ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h']:
return parameter[7]
elif letter in ['i', 'j', 'k', 'l']:
return parameter[4]
elif letter in ['m', 'n', 'o', 'p']:
return parameter[5]
elif letter in ['q', 'r', 's', 't']:
return parameter[6]
elif letter in ['u', 'v']:
return parameter[3]
elif letter in ['w', 'x']:
return parameter[2]
elif letter in ['y', 'z']:
return parameter[1]
else:
return parameter[0]
def sp_48_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k', 'l', 'm']
if not letter in letters_selection:
raise ValueError("It is not a Pnnn wyckoff position!")
elif letter in ['a', 'b', 'c', 'd', 'e', 'f']:
return parameter[7]
elif letter in ['g', 'h']:
return parameter[4]
elif letter in ['i', 'j']:
return parameter[5]
elif letter in ['k', 'l']:
return parameter[6]
else:
return parameter[0]
def sp_49_parameter(letter):
letters_selection = ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k', 'l', 'm', 'n', 'o', 'p', 'q', 'r']