Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_681_bgbmin.cif
# energy = 3.522213
#FD = 32.77 T-atoms/1000 Angstroms^3

_cell_length_a           5.9844
_cell_length_b           5.9844
_cell_length_c           5.9844
_cell_angle_alpha        70.0405
_cell_angle_beta         70.0405
_cell_angle_gamma        70.0405
_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 0.70819 0.13204 0.00000
O O_11_1 0.28153 0.84566 0.15434
O O_11_2 0.87226 0.50000 0.12774
O O_11_3 0.19517 0.80483 0.00000

_iza_sc_Energy_eV_TO2 = 3.522213

_iza_sc_FrameworkDensity = 32.767518

_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 5.984354272 1.222437648 0.708190639 0.132039121 0.000000071 0.281528141 0.845656757 0.154343181 0.127742603 0.804830311 3.522213326
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 19 0
# 0 59 0
# 0 63 0

Viewer

155-2_1_681 Dupes Run TOTOPOL

CIF file