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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_640677_bgbmin.cif
# energy = 0.713495
#FD = 28.13 T-atoms/1000 Angstroms^3

_cell_length_a           6.7500
_cell_length_b           6.7500
_cell_length_c           18.7289
_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 0.18597 0.38344 0.05365
O O_11_1 0.21914 0.25000 0.12500
O O_11_2 0.35891 0.35891 0.00000
O O_12_1 0.25471 0.62595 0.06683
O O_12_2 0.00679 0.29424 0.00000
Si Si2 0.22415 0.77585 0.00000

_iza_sc_Energy_eV_TO2 = 0.713495

_iza_sc_FrameworkDensity = 28.125345

_iza_sc_avgTD10 = 1285.667

loop_
_iza_sc_CoordinationSequence
1 4 11 26 48 80 116 164 218 278 349 425 498 593 690 796 
1 4 10 26 46 72 118 160 209 279 342 414 499 577 678 800

loop_
_iza_sc_VertexSymbols
4.7_{2}.6.7_{2}.6.7_{4}
4.4.6.6.8.8

#MMJT_TO_anneal_parms 14 6.749956752 18.728862799 0.185971025 0.383438808 0.053645460 0.775852038 0.219142265 0.358905459 0.254710869 0.625954601 0.066834154 0.006794372 0.294241884 0.000000220 0.713495345
# Graph Descriptor
# 98
# 2
# 0 10 
# 4
# 0 13 0
# 0 15 0
# 0 0 1
# 0 4 1

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98_2_640677 Dupes Run TOTOPOL

CIF file