Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_117_2_56222_bgbmin.cif
# energy = 0.978624
#FD = 26.54 T-atoms/1000 Angstroms^3

_cell_length_a           10.5698
_cell_length_b           10.5698
_cell_length_c           5.3968
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 b 2'
_symmetry_Int_Tables_number 117

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.13854 0.24996
O O_11_1 0.07854 0.42146 0.00000
O O_11_2 0.07850 0.42150 0.50000
O O_12_1 0.32765 0.10088 0.24992
O O_12_2 0.04632 0.20423 0.25008
Si Si2 0.20619 0.19941 0.25000
O O_22_1 0.23917 0.26083 0.00000
O O_22_2 0.23919 0.26081 0.50000

_iza_sc_Energy_eV_TO2 = 0.978624

_iza_sc_FrameworkDensity = 26.536877

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 18 10.569768252 5.396836207 0.499999833 0.138539674 0.249958737 0.206194823 0.199413422 0.249998370 0.421457978 0.421500734 0.327653989 0.100882598 0.249922209 0.046318946 0.204229966 0.250079052 0.260826908 0.260805278 0.978623593
# Graph Descriptor
# 117
# 2
# 0 0 
# 6
# 0 19 0
# 0 20 0
# 0 0 1
# 0 13 1
# 1 25 1
# 1 26 1

Viewer

117_2_56222 Dupes Run TOTOPOL

CIF file