Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_282_bgbmin.cif
# energy = 3.523261
#FD = 32.92 T-atoms/1000 Angstroms^3

_cell_length_a           5.9805
_cell_length_b           5.9805
_cell_length_c           5.9805
_cell_angle_alpha        69.8571
_cell_angle_beta         69.8571
_cell_angle_gamma        69.8571
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155
_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 0.13184 0.70768 0.00000
O O_11_1 0.84418 0.28176 0.15582
O O_11_2 0.50000 0.87236 0.12764
O O_11_3 0.80437 0.19563 0.00000

_iza_sc_Energy_eV_TO2 = 3.523261

_iza_sc_FrameworkDensity = 32.923521

_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 10 5.980451008 1.219236441 0.131840220 0.707678723 0.000003290 0.844182208 0.281759750 0.155817742 0.127638701 0.195626178 3.523260759
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 12 0
# 0 35 0
# 0 37 0

Viewer

155-2_1_282 Dupes Run TOTOPOL

CIF file