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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_3186_bgbmin.cif
# energy = 0.909314
#FD = 30.12 T-atoms/1000 Angstroms^3

_cell_length_a           5.4821
_cell_length_b           5.4821
_cell_length_c           17.6759
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13886 0.20823 0.32175
O O_11_1 0.00000 0.00000 0.37439
O O_11_2 0.00000 0.50000 0.31694
O O_11_3 0.22316 0.00000 0.25000
O O_12_1 0.37114 0.30615 0.36951
Si Si2 0.49998 0.24909 0.05005
O O_22_1 0.50000 0.00000 0.07808
O O_22_2 0.23416 0.33400 0.02570

_iza_sc_Energy_eV_TO2 = 0.909314

_iza_sc_FrameworkDensity = 30.118877

_iza_sc_avgTD10 = 1469.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 53 92 135 190 253 324 412 503 604 707 831 954 
1 4 11 28 49 84 128 177 240 321 394 489 585 708 816 939

loop_
_iza_sc_VertexSymbols
4.6.6_{2}.7_{4}.6_{2}.8
4.7_{3}.6.6.7.7_{2}

#MMJT_TO_anneal_parms 18 5.482138228 17.675888248 0.138862297 0.208231252 0.321746620 0.499982590 0.249090758 0.050052501 0.374388671 0.316937211 0.223155438 0.371143717 0.306149022 0.369510896 0.078076175 0.234160953 0.334001080 0.025697756 0.909313846
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 1 0
# 0 2 0
# 0 15 0
# 0 14 1
# 1 3 1
# 1 7 1

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112_2_3186 Dupes Run TOTOPOL

CIF file