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CIF file

# This CIF file was created by the TO_anneal program

data_92_2_5096p_bgbmin.cif
# energy = 0.517825
#FD = 32.59 T-atoms/1000 Angstroms^3

_cell_length_a         4.6815
_cell_length_b           4.6815
_cell_length_c           22.4026
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M   'P 41 21 2'
_symmetry_Int_Tables_number 92

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si0 0.59472 0.34281 0.06143
O O_00_1 0.41719, 0.41719, 0.00000
O O_01_2 0.89613, 0.51549, 0.05917
O O_01_3 0.68370, -0.00000, 0.06845
O O_01_4 0.40616, 0.44769, 0.12032
Si Si1 0.00000 0.84370 0.06323
O O_11_1 -0.00000, 1.00000, 0.00000

_iza_sc_Energy_eV_TO2 = 0.517825

_iza_sc_FrameworkDensity = 32.587696

_iza_sc_avgTD10 = 918.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540 
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540

loop_
_iza_sc_VertexSymbols
4.4.4.10_{20}.10_{6}.10_{12}
4.4.4.10_{20}.10_{6}.10_{12}
# Graph Descriptor
# 92
# 2
# 0 0 
# 5
# 0 13 0
# 0 3 1
# 0 5 1
# 0 10 1
# 1 20 1

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92_2_5096p Dupes Run TOTOPOL

CIF file