Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_167_1_14_bgbmin.cif
# energy = 4.969770
#FD = 27.63 T-atoms/1000 Angstroms^3

_cell_length_a           7.8272
_cell_length_b           7.8272
_cell_length_c           24.5570
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43729 0.18679 0.02367
O O_11_1 0.60068 0.20135 0.00000
O O_11_2 0.48876 0.33333 0.08333
O O_11_3 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 4.969770

_iza_sc_FrameworkDensity = 27.630195

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 56 81 121 158 210 259 323 384 460 533 621

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.10_{6}.4.10_{6}

#MMJT_TO_anneal_parms 9 7.827198859 24.556992474 0.437285072 0.186794148 0.023667254 0.600675208 0.201350427 0.000001130 0.488763491 4.969770135
# Graph Descriptor
# 167
# 1
# 0 
# 3
# 0 2 0
# 0 10 0
# 0 16 0

Viewer

167_1_14 Dupes Run TOTOPOL

CIF file