Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_108_bgbmin.cif
# energy = 0.004190
#FD = 16.31 T-atoms/1000 Angstroms^3

_cell_length_a           25.9941
_cell_length_b           25.9941
_cell_length_c           25.9941
_cell_angle_alpha        8.9379
_cell_angle_beta         8.9379
_cell_angle_gamma        8.9379
_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 0.32701 0.24857 0.23582
O O_11_1 0.25656 0.18851 0.16338
O O_11_2 0.57096 0.42904 0.00000
O O_11_3 0.50000 0.67318 0.32682

_iza_sc_Energy_eV_TO2 = 0.004190

_iza_sc_FrameworkDensity = 16.308565

_iza_sc_avgTD10 = 730.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420

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

#MMJT_TO_anneal_parms 10 25.994075011 0.155996128 0.327006650 0.248572922 0.235818933 0.256556595 0.188508100 0.163382137 0.429043856 0.326824767 0.004190043
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 9 0
# 0 40 0
# 0 50 0

Viewer

155-2_1_108 Dupes Run TOTOPOL

CIF file