Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_11_1_1_bgbmin.cif
# energy = 0.096278
#FD = 20.72 T-atoms/1000 Angstroms^3

_cell_length_a           7.0690
_cell_length_b           10.1736
_cell_length_c           8.2168
_cell_angle_alpha        90.0000
_cell_angle_beta         160.9280
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29773 0.10162 0.11625
O O_11_1 0.00100 0.08018 0.69556
O O_11_2 1.00000 0.00000 1.00000
O O_11_3 0.15543 0.25000 0.06039

_iza_sc_Energy_eV_TO2 = 0.096278

_iza_sc_FrameworkDensity = 20.715794

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0

#MMJT_TO_anneal_parms 12 7.068964358 10.173638719 8.216779911 2.808722679 0.297725837 0.101619778 0.116253379 0.000995195 0.080176917 0.695559074 0.155429585 0.060389392 0.096277796
# Graph Descriptor
# 11
# 1
# 0 
# 3
# 0 4 0
# 0 9 0
# 0 18 0

Viewer

11_1_1 Dupes Run TOTOPOL

CIF file