Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_165_2_62953_bgbmin.cif
# energy = 0.624434
#FD = 28.86 T-atoms/1000 Angstroms^3

_cell_length_a           8.2657
_cell_length_b           8.2657
_cell_length_c           10.5414
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 c 1'
_symmetry_Int_Tables_number 165

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28732 0.33670 0.08352
O O_11_1 0.33724 0.17523 0.03921
O O_12_1 0.16439 0.33386 0.21246
O O_12_2 0.00893 0.50445 0.12652
Si Si2 0.00000 0.38039 0.25000

_iza_sc_Energy_eV_TO2 = 0.624434

_iza_sc_FrameworkDensity = 28.859616

_iza_sc_avgTD10 = 1169.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676 
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 15 8.265654015 10.541365630 0.287321784 0.336704965 0.083516828 0.380386948 0.337244712 0.175226925 0.039214112 0.164388648 0.333855362 0.212457853 0.008929208 0.504450003 0.126517226 0.624434431
# Graph Descriptor
# 165
# 2
# 0 6 
# 3
# 0 18 0
# 0 0 1
# 0 3 1

Viewer

165_2_62953 Dupes Run TOTOPOL

CIF file