Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_703_bgbmin.cif
# energy = 3.341755
#FD = 19.44 T-atoms/1000 Angstroms^3

_cell_length_a           13.5163
_cell_length_b           13.5163
_cell_length_c           13.5163
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 3 2'
_symmetry_Int_Tables_number 214

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 -0.23287 0.06742 0.31742
O O_11_1 -0.17340 0.00000 0.25000
O O_11_2 -0.22074 0.02926 0.12500
O O_11_3 -0.37500 0.05782 0.30782
O O_11_4 -0.12500 0.12500 0.37500

_iza_sc_Energy_eV_TO2 = 3.341755

_iza_sc_FrameworkDensity = 19.438582

_iza_sc_avgTD10 = 1068.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 35 59 96 138 166 231 305 374 427 516 625 717

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.12_{2}.5.14_{5}

#MMJT_TO_anneal_parms 8 13.516333084 -0.232871752 0.067423336 0.317421944 -0.173396064 0.029261185 0.307822648 0.374999988 3.341755259
# Graph Descriptor
# 214
# 1
# 0 
# 4
# 0 4 0
# 0 22 0
# 0 30 0
# 0 43 0

Viewer

214_1_703 Dupes Run TOTOPOL

CIF file