Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_120_2_57289_bgbmin.cif
# energy = 0.232127
#FD = 22.61 T-atoms/1000 Angstroms^3

_cell_length_a           12.6560
_cell_length_b           12.6560
_cell_length_c           8.8353
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 c 2'
_symmetry_Int_Tables_number 120

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.38002 0.22605 0.14892
O O_11_1 0.32139 0.32139 0.25000
O O_11_2 0.31813 0.18187 0.00000
O O_12_1 0.00002 0.24051 0.10595
O O_12_2 0.37983 0.12013 0.24982
Si Si2 0.12000 0.27399 0.14902
O O_22_1 0.17863 0.17863 0.25000
O O_22_2 0.18182 0.31818 0.00000

_iza_sc_Energy_eV_TO2 = 0.232127

_iza_sc_FrameworkDensity = 22.611638

_iza_sc_avgTD10 = 1093.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648 
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648

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

#MMJT_TO_anneal_parms 18 12.656025093 8.835340591 0.380019448 0.226051423 0.148920903 0.119995688 0.273987188 0.149015427 0.321394465 0.181868076 0.000018643 0.240505089 0.105949851 0.379828225 0.120127216 0.249824073 0.178629224 0.318184398 0.232126658
# Graph Descriptor
# 120
# 2
# 0 0 
# 6
# 0 17 0
# 0 26 0
# 0 13 1
# 0 17 1
# 1 17 1
# 1 26 1

Viewer

120_2_57289 Dupes Run TOTOPOL

CIF file