Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_332_bgbmin.cif
# energy = 2.296831
#FD = 26.74 T-atoms/1000 Angstroms^3

_cell_length_a           14.5533
_cell_length_b           14.5533
_cell_length_c           14.5533
_cell_angle_alpha        12.0772
_cell_angle_beta         12.0772
_cell_angle_gamma        12.0772
_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 0.57029 0.11027 0.06208
O O_11_1 0.61864 0.85463 0.10221
O O_11_2 0.82781 0.17219 0.00000
O O_11_3 0.88202 0.50000 0.11798

_iza_sc_Energy_eV_TO2 = 2.296831

_iza_sc_FrameworkDensity = 26.737726

_iza_sc_avgTD10 = 1419.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 54 86 133 179 240 307 381 464 554 656 765 875

loop_
_iza_sc_VertexSymbols
4.8.4.8.8_{2}.9_{13}

#MMJT_TO_anneal_parms 10 14.553282622 0.210787046 0.570289502 0.110266520 0.062082353 0.618644798 0.854625082 0.102208749 0.172185693 0.117975749 2.296831387
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 13 0
# 0 33 0
# 0 59 0

Viewer

155-2_1_332 Dupes Run TOTOPOL

CIF file