Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_125_2_50568_bgbmin.cif
# energy = 0.421674
#FD = 19.39 T-atoms/1000 Angstroms^3

_cell_length_a           10.5435
_cell_length_b           10.5435
_cell_length_c           7.4238
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n b m:1'
_symmetry_Int_Tables_number 125

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14452 0.35548 0.00000
O O_11_1 0.31313 0.00000 0.00000
O O_11_2 0.25000 0.25000 0.00000
O O_12_1 0.35643 0.14357 0.21686
Si Si2 0.35610 0.14390 0.43371
O O_22_1 0.31907 0.00000 0.50000
O O_22_2 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.421674

_iza_sc_FrameworkDensity = 19.387487

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 10 10.543517990 7.423818891 0.355480199 0.000000442 0.143898179 0.433709644 0.313129765 0.143567401 0.216855818 0.319068125 0.421673932
# Graph Descriptor
# 125
# 2
# 16 16 
# 5
# 0 8 0
# 0 16 0
# 0 16 1
# 1 11 1
# 1 17 1

Viewer

125_2_50568 Dupes Run TOTOPOL

CIF file