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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_554642_bgbmin.cif
# energy = 0.120902
#FD = 20.91 T-atoms/1000 Angstroms^3

_cell_length_a           7.2906
_cell_length_b           7.2906
_cell_length_c           21.5915
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12665 0.63729 0.03990
O O_11_1 0.00000 0.50000 0.00000
O O_11_2 0.30839 0.69161 0.00000
O O_12_1 0.00000 0.81736 0.05460
O O_12_2 0.17169 0.52827 0.10517
Si Si2 0.00000 1.00000 0.09739

_iza_sc_Energy_eV_TO2 = 0.120902

_iza_sc_FrameworkDensity = 20.912307

_iza_sc_avgTD10 = 907.667

loop_
_iza_sc_CoordinationSequence
1 4 9 16 30 55 86 114 159 197 236 301 367 411 486 572 
1 4 8 17 30 52 88 114 156 189 250 304 344 416 518 545

loop_
_iza_sc_VertexSymbols
3.6.4.12_{20}.12_{4}.12_{6}
3.6.4.4.12_{4}.12_{4}

#MMJT_TO_anneal_parms 14 7.290591988 21.591544225 0.126651601 0.637285231 0.039899978 0.097390335 0.000000044 0.691608785 0.000000139 0.817358666 0.054598422 0.171693848 0.528269528 0.105172822 0.120902227
# Graph Descriptor
# 98
# 2
# 0 3 
# 4
# 0 4 0
# 0 22 0
# 0 0 1
# 0 10 1

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98_2_554642 Dupes Run TOTOPOL

CIF file