Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_580906_bgbmin.cif
# energy = 0.150997
#FD = 21.72 T-atoms/1000 Angstroms^3

_cell_length_a           7.9729
_cell_length_b           7.9729
_cell_length_c           17.3848
_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 0.32297 0.55427 0.11008
O O_11_1 0.50000 0.50000 0.07220
O O_11_2 0.32036 0.75000 0.12500
O O_12_1 0.33178 0.01875 0.05305
O O_12_2 0.16249 0.50242 0.05681
Si Si2 0.50000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.150997

_iza_sc_FrameworkDensity = 21.717132

_iza_sc_avgTD10 = 1151.667

loop_
_iza_sc_CoordinationSequence
1 4 10 24 47 76 104 149 189 248 298 370 432 519 588 689 
1 4 10 24 48 76 102 150 192 246 302 366 436 514 600 680

loop_
_iza_sc_VertexSymbols
3.6.6.8_{3}.8_{3}.9
3.8_{2}.6.6.9_{2}.9_{2}

#MMJT_TO_anneal_parms 14 7.972948941 17.384843956 0.322968912 0.554269261 0.110078764 0.000000000 0.072197114 0.320356290 0.331784187 0.018745976 0.053050439 0.162486311 0.502418668 0.056814197 0.150997013
# Graph Descriptor
# 98
# 2
# 0 6 
# 4
# 0 7 0
# 0 14 0
# 0 12 1
# 0 17 1

Viewer

98_2_580906 Dupes Run TOTOPOL

CIF file