Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_208_1_155_bgbmin.cif
# energy = 2.787791
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.9634
_cell_length_b           8.9634
_cell_length_c           8.9634
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 3 2'
_symmetry_Int_Tables_number 208

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11302 0.40271 0.05448
O O_11_1 0.27148 0.00000 0.00000
O O_11_2 0.40413 0.25000 0.09587
O O_11_3 0.25000 0.40985 -0.09015
O O_11_4 0.25000 0.36033 0.13967

_iza_sc_Energy_eV_TO2 = 2.787791

_iza_sc_FrameworkDensity = 33.326660

_iza_sc_avgTD10 = 1350.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 49 79 116 168 231 292 373 467 553 658 760 879

loop_
_iza_sc_VertexSymbols
4.8_{9}.6.6_{2}.6_{2}.8_{5}

#MMJT_TO_anneal_parms 8 8.963407726 0.113016535 0.402713603 0.054478077 0.271479709 0.095866764 -0.090151760 0.139674090 2.787791161
# Graph Descriptor
# 208
# 1
# 0 
# 4
# 0 5 0
# 0 21 0
# 0 25 0
# 0 26 0

Viewer

208_1_155 Dupes Run TOTOPOL

CIF file