Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626584_bgbmin.cif
# energy = 0.056626
#FD = 23.10 T-atoms/1000 Angstroms^3

_cell_length_a           7.2167
_cell_length_b           10.5687
_cell_length_c           6.8392
_cell_angle_alpha        34.5405
_cell_angle_beta         39.2680
_cell_angle_gamma        39.2887
_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 0.07270 0.00027 0.17132
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.12997 0.24079 0.89078
O O_12_2 -0.21434 0.96680 -0.43012
O O_12_3 0.60643 0.23391 0.74696
Si Si2 0.24038 0.26044 1.00000
O O_22_1 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.056626

_iza_sc_FrameworkDensity = 23.096555

_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 7.216691414 10.568722998 6.839184764 0.602844672 0.685356275 0.685716504 0.072697746 0.000268167 0.171319138 0.240379986 0.260443667 0.999999326 0.129974040 0.240791927 0.890783536 -0.214341110 0.966796977 -0.430124008 0.606430668 0.233905278 0.746959086 0.056626212
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 11 1
# 0 19 1
# 1 14 1

Viewer

2_2_626584 Dupes Run TOTOPOL

CIF file