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CIF file

# This CIF file was created by the TO_anneal program

data_92_2_4819p_bgbmin.cif
# energy = 0.889423
#FD = 26.09 T-atoms/1000 Angstroms^3

_cell_length_a         5.5747
_cell_length_b           5.5747
_cell_length_c           19.7319
_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 0.48301 0.64113 0.07318
O O_00_1 0.52846, 0.52846, 0.00000
O O_01_2 0.60905, 0.38857, 0.08815
O O_01_3 0.57901, 0.91520, 0.05876
O O_01_4 0.25261, 0.62126, 0.12500
Si Si1 0.42176 0.16596 0.06317
O O_11_1 0.21717, 0.21717, 0.00000

_iza_sc_Energy_eV_TO2 = 0.889423

_iza_sc_FrameworkDensity = 26.092100

_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 0 1
# 0 1 1
# 0 9 1
# 1 13 1

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92_2_4819p Dupes Run TOTOPOL

CIF file