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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_373944_bgbmin.cif
# energy = 0.988837
#FD = 27.14 T-atoms/1000 Angstroms^3

_cell_length_a           7.8186
_cell_length_b           7.8186
_cell_length_c           19.2905
_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 0.07527 0.67643 0.03425
O O_11_1 0.00000 0.50000 0.05470
O O_12_1 0.00011 0.84245 0.07286
O O_12_2 0.21991 0.55962 0.07511
O O_12_3 0.31960 0.00011 0.04498
Si Si2 0.19507 0.07864 0.10515
O O_22_1 0.29653 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.988837

_iza_sc_FrameworkDensity = 27.136272

_iza_sc_avgTD10 = 1038.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 61 94 132 176 225 276 336 409 485 558 642 
1 4 9 18 36 63 94 135 179 225 281 342 408 484 565 647

loop_
_iza_sc_VertexSymbols
4.4.4.10_{2}.10_{9}.10_{24}
4.4.4.10_{24}.10_{11}.10_{25}

#MMJT_TO_anneal_parms 19 7.818589755 19.290475943 0.075265539 0.676425773 0.034245873 0.195065787 0.078643242 0.105146169 0.054699650 0.000112974 0.842451628 0.072856008 0.219908884 0.559620690 0.075110392 0.319602982 0.000110779 0.044977680 0.296532881 0.988837066
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 4 0
# 0 4 1
# 0 13 1
# 0 20 1
# 1 13 1

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98_2_373944 Dupes Run TOTOPOL

CIF file