Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_128_bgbmin.cif
# energy = 0.871282
#FD = 14.44 T-atoms/1000 Angstroms^3

_cell_length_a           10.9837
_cell_length_b           10.9837
_cell_length_c           10.9837
_cell_angle_alpha        55.1414
_cell_angle_beta         55.1414
_cell_angle_gamma        55.1414
_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 1.11289 0.39705 0.38711
O O_11_1 0.76772 0.75547 0.52407
O O_11_2 0.91822 0.75000 0.58178
O O_11_3 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.871282

_iza_sc_FrameworkDensity = 14.438438

_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

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

#MMJT_TO_anneal_parms 9 10.983671886 0.962398274 1.112891941 0.397048666 0.387108027 0.767719280 0.755466007 0.524074740 0.581778259 0.871282459
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 13 0
# 0 27 0
# 0 49 0

Viewer

167-2_1_128 Dupes Run TOTOPOL

CIF file