Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_37074_bgbmin.cif
# energy = 0.448431
#FD = 27.19 T-atoms/1000 Angstroms^3

_cell_length_a           9.8000
_cell_length_b           9.0983
_cell_length_c           7.6237
_cell_angle_alpha        90.0000
_cell_angle_beta         154.3524
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22886 0.11920 0.15862
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.45529 0.05055 0.28004
O O_12_2 0.00001 0.17412 0.74497
O O_12_3 0.42650 0.25000 0.00021
Si Si2 0.61813 0.11493 0.28629
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.448431

_iza_sc_FrameworkDensity = 27.190718

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 9.799976937 9.098283998 7.623653253 2.693958203 0.228864257 0.119202518 0.158618965 0.618131228 0.114928987 0.286288581 0.455289062 0.050548053 0.280040295 0.000011467 0.174121702 0.744965491 0.426500703 0.249995565 0.000207276 0.448431427
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 8 1
# 0 18 1
# 1 12 1

Viewer

14_2_37074 Dupes Run TOTOPOL

CIF file