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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_575302_bgbmin.cif
# energy = 0.668174
#FD = 24.73 T-atoms/1000 Angstroms^3

_cell_length_a           6.0177
_cell_length_b           6.0177
_cell_length_c           26.7982
_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 0.24940 0.60544 0.05477
O O_11_1 0.00000 0.50000 0.04882
O O_11_2 0.35703 0.64297 0.00000
O O_12_1 0.30451 0.85752 0.08182
O O_12_2 0.35335 0.41176 0.09081
Si Si2 0.50000 1.00000 0.11244

_iza_sc_Energy_eV_TO2 = 0.668174

_iza_sc_FrameworkDensity = 24.731445

_iza_sc_avgTD10 = 1307.667

loop_
_iza_sc_CoordinationSequence
1 4 11 23 47 82 120 171 223 281 353 425 500 599 689 790 
1 4 10 25 44 78 124 162 220 279 344 426 506 582 692 785

loop_
_iza_sc_VertexSymbols
4.5.5.8_{6}.6.8_{2}
4.4.5.6.8_{2}.8_{2}

#MMJT_TO_anneal_parms 14 6.017667802 26.798181417 0.249401566 0.605442088 0.054772842 0.112435807 0.048823232 0.642971902 0.304511120 0.857522589 0.081818306 0.353345846 0.411762094 0.090811143 0.668173734
# Graph Descriptor
# 98
# 2
# 0 6 
# 4
# 0 4 0
# 0 22 0
# 0 0 1
# 0 12 1

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98_2_575302 Dupes Run TOTOPOL

CIF file