Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_21_1_11_bgbmin.cif
# energy = 0.197084
#FD = 23.12 T-atoms/1000 Angstroms^3

_cell_length_a           9.2190
_cell_length_b           8.5271
_cell_length_c           4.4014
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 2'
_symmetry_Int_Tables_number 21

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10049 0.16237 0.30156
O O_11_1 0.25000 0.25000 0.21064
O O_11_2 0.00000 0.14311 1.00000
O O_11_3 0.00000 0.27820 0.50000
O O_11_4 0.13703 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.197084

_iza_sc_FrameworkDensity = 23.121419

_iza_sc_avgTD10 = 1062.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 10 9.219031944 8.527052265 4.401404195 0.100485441 0.162374533 0.301563579 0.210642637 0.143112871 0.278198931 0.137029661 0.197084128
# Graph Descriptor
# 21
# 1
# 0 
# 4
# 0 9 0
# 0 12 0
# 0 13 0
# 0 22 0

Viewer

21_1_11 Dupes Run TOTOPOL

CIF file