Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_172_1_53_bgbmin.cif
# energy = 4.834132
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.6237
_cell_length_b           5.6237
_cell_length_c           6.5719
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64'
_symmetry_Int_Tables_number 172

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.63312 0.63312 0.00000
O O_11_1 0.53283 0.22781 0.16760
O O_11_2 0.77378 0.77378 0.23062

_iza_sc_Energy_eV_TO2 = 4.834132

_iza_sc_FrameworkDensity = 33.333331

_iza_sc_avgTD10 = 1371.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 51 84 123 176 232 294 372 452 538 640 744 854

loop_
_iza_sc_VertexSymbols
4.4.8_{2}.8_{2}.8_{8}.10_{12}

#MMJT_TO_anneal_parms 10 5.623729517 6.571931821 0.633115526 0.633115525 0.532828573 0.227814950 0.167595514 0.773779346 0.773779334 0.230624182 4.834132213
# Graph Descriptor
# 172
# 1
# 0 
# 2
# 0 10 0
# 0 28 0

Viewer

172_1_53 Dupes Run TOTOPOL

CIF file