Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_215_2_72_bgbmin.cif
# energy = 0.488661
#FD = 24.37 T-atoms/1000 Angstroms^3

_cell_length_a           12.5355
_cell_length_b           12.5355
_cell_length_c           12.5355
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 3 m'
_symmetry_Int_Tables_number 215

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47964 0.30527 0.14647
O O_11_1 0.42712 0.42712 0.12918
O O_11_2 0.48866 0.27247 0.27247
O O_12_1 0.39997 0.22978 0.09582
O O_12_2 0.58847 0.26754 0.08342
Si Si2 0.34720 0.18742 0.00000
O O_22_1 0.22179 0.22179 0.00000
O O_22_2 0.63192 0.06920 0.06920

_iza_sc_Energy_eV_TO2 = 0.488661

_iza_sc_FrameworkDensity = 24.367514

_iza_sc_avgTD10 = 641.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362 
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.8
4.4.4.6.8.8

#MMJT_TO_anneal_parms 21 12.535548407 0.479642081 0.305272570 0.146467696 0.347198826 0.187415164 0.000000014 0.427118658 0.129178037 0.488655968 0.272471644 0.399971258 0.229777151 0.095815366 0.588465230 0.267538389 0.083422810 0.221794193 0.000000027 0.631915602 0.069200494 0.488660741
# Graph Descriptor
# 215
# 2
# 0 0 
# 6
# 0 52 0
# 0 70 0
# 0 0 1
# 0 8 1
# 1 52 1
# 1 81 1

Viewer

215_2_72 Dupes Run TOTOPOL

CIF file