Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_161_1_16_bgbmin.cif
# energy = 0.273758
#FD = 33.22 T-atoms/1000 Angstroms^3

_cell_length_a           7.5982
_cell_length_b           7.5982
_cell_length_c           10.8376
_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 161

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34809 0.36304 0.00000
O O_11_1 0.12675 0.33763 0.04993
O O_11_2 0.42151 0.27432 0.11852

_iza_sc_Energy_eV_TO2 = 0.273758

_iza_sc_FrameworkDensity = 33.219249

_iza_sc_avgTD10 = 1169.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 10 7.598174072 10.837611776 0.348085383 0.363044846 0.126754563 0.337629578 0.049928758 0.421509050 0.274320608 0.118519365 0.273758062
# Graph Descriptor
# 161
# 1
# 0 
# 2
# 0 7 0
# 0 11 0

Viewer

161_1_16 Dupes Run TOTOPOL

CIF file