Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_650887_bgbmin.cif
# energy = 0.022756
#FD = 22.38 T-atoms/1000 Angstroms^3

_cell_length_a           8.7493
_cell_length_b           7.5027
_cell_length_c           12.1528
_cell_angle_alpha        25.4435
_cell_angle_beta         31.7063
_cell_angle_gamma        37.2119
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15095 0.41403 0.14811
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.20442 0.65984 0.09051
O O_12_2 -0.06276 0.72259 0.02746
O O_12_3 0.53463 0.71972 1.02948
Si Si2 0.20077 0.78954 0.14829
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.022756

_iza_sc_FrameworkDensity = 22.381298

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 8.749325611 7.502654395 12.152848078 0.444073256 0.553379918 0.649470419 0.150950012 0.414034420 0.148114600 0.200770911 0.789537492 0.148294517 0.204420555 0.659838388 0.090511870 -0.062759069 0.722590279 0.027464764 0.534628625 0.719717239 1.029475180 0.022755695
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 15 1
# 0 21 1
# 1 13 1

Viewer

2_2_650887 Dupes Run TOTOPOL

CIF file