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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_644855_bgbmin.cif
# energy = 0.139952
#FD = 18.44 T-atoms/1000 Angstroms^3

_cell_length_a           7.3972
_cell_length_b           7.3972
_cell_length_c           19.8260
_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 0.15947 0.35746 0.05394
O O_11_1 0.00000 0.50000 0.03423
O O_11_2 0.12836 0.25000 0.12500
O O_11_3 0.19657 0.19657 0.00000
O O_12_1 0.33047 0.48975 0.05155
Si Si2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.139952

_iza_sc_FrameworkDensity = 18.435771

_iza_sc_avgTD10 = 1027.800

loop_
_iza_sc_CoordinationSequence
1 4 10 24 41 67 95 129 175 211 269 320 389 449 523 605 
1 4 8 24 44 64 92 140 168 202 288 308 392 444 536 604

loop_
_iza_sc_VertexSymbols
3.8_{5}.7.7.7.8_{3}
3.3.7.7.8_{2}.8_{2}

#MMJT_TO_anneal_parms 11 7.397190083 19.826001631 0.159474258 0.357461797 0.053939421 0.034229532 0.128362973 0.196568725 0.330467738 0.489752334 0.051551807 0.139952322
# Graph Descriptor
# 98
# 2
# 0 13 
# 4
# 0 4 0
# 0 13 0
# 0 15 0
# 0 0 1

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98_2_644855 Dupes Run TOTOPOL

CIF file