Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_148_2_3406_bgbmin.cif
# energy = 0.560789
#FD = 14.53 T-atoms/1000 Angstroms^3

_cell_length_a           10.6994
_cell_length_b           10.6994
_cell_length_c           24.9854
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3'
_symmetry_Int_Tables_number 148

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.56880 0.40449 0.02177
O O_11_1 0.50822 0.24506 0.00000
O O_11_2 0.00000 0.50000 0.00000
O O_12_1 0.52155 0.33334 0.08332
Si Si2 0.49767 0.26220 0.14489
O O_22_1 0.57840 0.17492 0.16667
O O_22_2 0.33333 0.16667 0.16667

_iza_sc_Energy_eV_TO2 = 0.560789

_iza_sc_FrameworkDensity = 14.533483

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489 
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 17 10.699366329 24.985385664 0.568801752 0.404494125 0.021765274 0.497673494 0.262202155 0.144887373 0.508215580 0.245056640 0.000000139 0.521549824 0.333343182 0.083324742 0.578402505 0.174915369 0.166666592 0.560789147
# Graph Descriptor
# 148
# 2
# 0 0 
# 5
# 0 2 0
# 0 10 0
# 0 0 1
# 1 2 1
# 1 11 1

Viewer

148_2_3406 Dupes Run TOTOPOL

CIF file