Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_24_2_13782_bgbmin.cif
# energy = 0.788108
#FD = 22.89 T-atoms/1000 Angstroms^3

_cell_length_a           8.3167
_cell_length_b           11.3797
_cell_length_c           5.5386
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 21 21 21'
_symmetry_Int_Tables_number 24

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19365 0.23902 0.25004
O O_11_1 0.00000 0.25000 0.25003
O O_11_2 0.25000 0.17264 0.00000
O O_11_3 0.25000 0.17255 0.50000
O O_12_1 0.26938 0.36825 0.25010
Si Si2 0.34114 0.50000 0.25000
O O_22_1 0.25000 0.49989 0.00000

_iza_sc_Energy_eV_TO2 = 0.788108

_iza_sc_FrameworkDensity = 22.892906

_iza_sc_avgTD10 = 756.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436 
1 4 8 16 30 48 66 92 128 158 182 230 294 330 354 430

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}
4.4.4.4.10_{2}.0

#MMJT_TO_anneal_parms 14 8.316733284 11.379710113 5.538553343 0.193653631 0.239016522 0.250036535 0.341139443 0.250033828 0.172635812 0.172547716 0.269384793 0.368246891 0.250096007 0.499892170 0.788108098
# Graph Descriptor
# 24
# 2
# 0 6 
# 5
# 0 13 0
# 0 19 0
# 0 20 0
# 0 0 1
# 1 11 1

Viewer

24_2_13782 Dupes Run TOTOPOL

CIF file