Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_25_bgbmin.cif
# energy = 1.882283
#FD = 28.68 T-atoms/1000 Angstroms^3

_cell_length_a           13.4634
_cell_length_b           13.4634
_cell_length_c           13.4634
_cell_angle_alpha        119.5650
_cell_angle_beta         119.5650
_cell_angle_gamma        119.5650
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.85910 0.51992 0.00000
O O_11_1 0.56090 0.43910 0.00000
O O_11_2 0.89044 0.50000 0.10956
O O_11_3 0.71241 0.50000 0.28759
O O_11_4 0.39415 0.00653 0.00653

_iza_sc_Energy_eV_TO2 = 1.882283

_iza_sc_FrameworkDensity = 28.679751

_iza_sc_avgTD10 = 720.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{3}.6.12

#MMJT_TO_anneal_parms 10 13.463434313 2.086802141 0.859103800 0.519917015 0.000000017 0.439101584 0.109555341 0.287588197 0.394154624 0.006529251 1.882282648
# Graph Descriptor
# 166-2
# 1
# 0 
# 4
# 0 23 0
# 0 29 0
# 0 40 0
# 0 75 0

Viewer

166-2_1_25 Dupes Run TOTOPOL

CIF file