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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_628884_bgbmin.cif
# energy = 0.597930
#FD = 29.13 T-atoms/1000 Angstroms^3

_cell_length_a           6.5765
_cell_length_b           6.5765
_cell_length_c           19.0478
_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 0.15320 0.39993 0.07215
O O_11_1 0.00000 0.50000 0.12500
O O_11_2 0.27081 0.25000 0.12500
O O_12_1 0.31359 0.60227 0.05939
O O_12_2 0.00002 0.70229 0.00609
Si Si2 0.24067 0.75933 0.00000

_iza_sc_Energy_eV_TO2 = 0.597930

_iza_sc_FrameworkDensity = 29.132434

_iza_sc_avgTD10 = 1040.333

loop_
_iza_sc_CoordinationSequence
1 4 8 14 30 54 97 139 180 230 288 360 421 508 576 666 
1 4 6 16 26 51 96 135 177 234 285 350 437 490 577 670

loop_
_iza_sc_VertexSymbols
3.10.3.13_{4}.10.13_{2}
3.3.10.14_{9}.13_{6}.13_{6}

#MMJT_TO_anneal_parms 14 6.576493893 19.047835039 0.153196294 0.399932960 0.072151216 0.759334736 0.124997533 0.270806125 0.313587747 0.602272723 0.059393152 0.000016813 0.702286215 0.006092244 0.597929600
# Graph Descriptor
# 98
# 2
# 0 10 
# 4
# 0 4 0
# 0 13 0
# 0 0 1
# 0 4 1

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98_2_628884 Dupes Run TOTOPOL

CIF file