Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_97_bgbmin.cif
# energy = 3.427254
#FD = 25.44 T-atoms/1000 Angstroms^3

_cell_length_a           7.8687
_cell_length_b           7.8687
_cell_length_c           7.8687
_cell_angle_alpha        81.2474
_cell_angle_beta         81.2474
_cell_angle_gamma        81.2474
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_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 1.13545 1.08852 0.32125
O O_11_1 0.70825 0.68311 0.46965
O O_11_2 0.87616 0.75000 0.62384
O O_11_3 1.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 3.427254

_iza_sc_FrameworkDensity = 25.437340

_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 9 7.868675711 1.418035264 1.135449167 1.088517927 0.321246753 0.708249079 0.683114909 0.469653538 0.623843548 3.427253779
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 11 0
# 0 38 0
# 0 50 0

Viewer

167-2_1_97 Dupes Run TOTOPOL

CIF file