Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_664_bgbmin.cif
# energy = 4.384663
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.0807
_cell_length_b           9.0807
_cell_length_c           9.0807
_cell_angle_alpha        116.3989
_cell_angle_beta         116.3989
_cell_angle_gamma        116.3989
_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 1.08405 0.43972 0.41595
O O_11_1 0.89729 0.75000 0.60271
O O_11_2 0.75867 0.74133 0.25000
O O_11_3 0.66704 0.45972 0.31238

_iza_sc_Energy_eV_TO2 = 4.384663

_iza_sc_FrameworkDensity = 33.333187

_iza_sc_avgTD10 = 1333.000

loop_
_iza_sc_CoordinationSequence
1 4 12 29 58 88 124 169 222 280 346 419 500 586 680 781

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.8_{4}

#MMJT_TO_anneal_parms 10 9.080667310 2.031544447 1.084050200 0.439718434 0.415947526 0.602706211 0.741334094 0.667043839 0.459721739 0.312384852 4.384662511
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 27 0
# 0 47 0
# 0 55 0

Viewer

167-2_1_664 Dupes Run TOTOPOL

CIF file