Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_628_bgbmin.cif
# energy = 2.533511
#FD = 17.98 T-atoms/1000 Angstroms^3

_cell_length_a           13.8730
_cell_length_b           13.8730
_cell_length_c           13.8730
_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 -0.02897 0.10492 0.17927
O O_11_1 -0.02734 0.00000 0.25000
O O_11_2 -0.13210 0.11790 0.12500
O O_11_3 0.12500 0.05822 0.19178
O O_11_4 -0.04172 0.12500 0.29172

_iza_sc_Energy_eV_TO2 = 2.533511

_iza_sc_FrameworkDensity = 17.977490

_iza_sc_avgTD10 = 1024.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 35 59 96 132 164 215 285 337 392 468 571 640

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.12_{2}.5.0

#MMJT_TO_anneal_parms 8 13.873010772 -0.028966763 0.104917819 0.179265248 -0.027343353 0.117901168 0.191782741 0.291718859 2.533510931
# Graph Descriptor
# 214
# 1
# 0 
# 4
# 0 4 0
# 0 21 0
# 0 24 0
# 0 43 0

Viewer

214_1_628 Dupes Run TOTOPOL

CIF file