Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_468_bgbmin.cif
# energy = 1.735252
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.0764
_cell_length_b           6.0764
_cell_length_c           6.0764
_cell_angle_alpha        108.2663
_cell_angle_beta         108.2663
_cell_angle_gamma        108.2663
_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 0.77456 0.72458 0.20004
O O_11_1 0.50236 0.28329 0.10105
O O_11_2 0.25385 0.74615 0.00000
O O_11_3 0.84715 0.15285 0.00000

_iza_sc_Energy_eV_TO2 = 1.735252

_iza_sc_FrameworkDensity = 33.333227

_iza_sc_avgTD10 = 1300.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 48 79 119 164 218 283 351 429 514 608 710 816

loop_
_iza_sc_VertexSymbols
4.8.4.8.6.8_{2}

#MMJT_TO_anneal_parms 10 6.076379646 1.889603823 0.774561861 0.724580380 0.200037832 0.502363692 0.283293113 0.101053673 0.746150986 0.152845541 1.735251762
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 15 0
# 0 44 0
# 0 66 0

Viewer

155-2_1_468 Dupes Run TOTOPOL

CIF file