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CIF file

# This CIF file was created by the TO_anneal program

data_92_2_6914p_bgbmin.cif
# energy = 0.363314
#FD = 31.11 T-atoms/1000 Angstroms^3

_cell_length_a         4.8029
_cell_length_b           4.8029
_cell_length_c           22.2919
_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 0.63382 0.17978 0.06659
O O_01_1 0.69979, 0.51390, 0.06444
O O_01_2 0.92620, 0.00365, 0.06139
O O_01_3 0.41810, 0.08519, 0.12500
O O_01_4 0.51881, 0.12721, 0.00002
Si Si1 0.00001 0.67027 0.05968

_iza_sc_Energy_eV_TO2 = 0.363314

_iza_sc_FrameworkDensity = 31.114862

_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 
# 4
# 0 3 1
# 0 5 1
# 0 10 1
# 0 13 1

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92_2_6914p Dupes Run TOTOPOL

CIF file