Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_64_2_12188_bgbmin.cif
# energy = 0.004096
#FD = 22.93 T-atoms/1000 Angstroms^3

_cell_length_a           10.3572
_cell_length_b           8.6986
_cell_length_c           11.6193
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c e'
_symmetry_Int_Tables_number 64

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14271 0.23899 0.34584
O O_11_1 0.25000 0.28330 0.25000
O O_11_2 0.00000 0.23858 0.28811
O O_12_1 0.14612 0.36475 0.44831
O O_12_2 0.17347 0.07020 0.39845
Si Si2 0.23669 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.004096

_iza_sc_FrameworkDensity = 22.926492

_iza_sc_avgTD10 = 988.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 42 65 93 125 163 207 255 308 366 429 498 572 
1 4 10 24 42 64 90 126 166 206 252 306 368 432 496 568

loop_
_iza_sc_VertexSymbols
4.8_{8}.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 16 10.357222896 8.698613093 11.619308715 0.142709692 0.238990906 0.345842905 0.236687091 0.283299774 0.238581852 0.288109212 0.146124669 0.364752840 0.448310812 0.173473034 0.070198491 0.398450248 0.004095898
# Graph Descriptor
# 64
# 2
# 0 5 
# 4
# 0 9 0
# 0 24 0
# 0 0 1
# 0 19 1

Viewer

64_2_12188 Dupes Run TOTOPOL

CIF file