Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_161_1_13_bgbmin.cif
# energy = 0.909136
#FD = 32.86 T-atoms/1000 Angstroms^3

_cell_length_a           6.9882
_cell_length_b           6.9882
_cell_length_c           12.9508
_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 0.40583 0.48071 0.00000
O O_11_1 0.16827 0.44333 0.04178
O O_11_2 0.41907 0.26163 0.04992

_iza_sc_Energy_eV_TO2 = 0.909136

_iza_sc_FrameworkDensity = 32.863940

_iza_sc_avgTD10 = 1363.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 46 82 120 176 230 302 366 462 536 656 736 884

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 10 6.988168635 12.950767108 0.405833838 0.480714945 0.168266422 0.443333143 0.041776893 0.419066793 0.261629982 0.049916853 0.909135961
# Graph Descriptor
# 161
# 1
# 0 
# 2
# 0 3 0
# 0 11 0

Viewer

161_1_13 Dupes Run TOTOPOL

CIF file