Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_636704_bgbmin.cif
# energy = 0.850636
#FD = 16.64 T-atoms/1000 Angstroms^3

_cell_length_a           11.0835
_cell_length_b           11.0835
_cell_length_c           11.7439
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.42281 0.62507 0.12336
O O_11_1 0.50000 0.50000 0.12490
O O_11_2 0.49985 0.75000 0.12500
O O_11_3 0.36780 0.63220 0.00000
O O_12_1 0.31523 0.87110 0.03218
Si Si2 0.18319 0.81681 0.00000
O O_22_1 0.19928 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.850636

_iza_sc_FrameworkDensity = 16.635753

_iza_sc_avgTD10 = 914.333

loop_
_iza_sc_CoordinationSequence
1 4 10 18 32 59 88 114 157 203 234 293 363 424 456 552 
1 4 10 16 32 56 84 114 154 194 238 302 346 402 484 560

loop_
_iza_sc_VertexSymbols
4.4.5_{2}.10.5_{2}.12_{8}
4.4.5.5.5.5

#MMJT_TO_anneal_parms 13 11.083530244 11.743905948 0.422812234 0.625068222 0.123360299 0.816813961 0.124895363 0.499853932 0.632195986 0.315230755 0.871100053 0.032182571 0.199277306 0.850635852
# Graph Descriptor
# 98
# 2
# 0 10 
# 5
# 0 7 0
# 0 14 0
# 0 22 0
# 0 14 1
# 1 14 1

Viewer

98_2_636704 Dupes Run TOTOPOL

CIF file