Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_543903_bgbmin.cif
# energy = 0.440044
#FD = 21.59 T-atoms/1000 Angstroms^3

_cell_length_a           9.3405
_cell_length_b           9.3405
_cell_length_c           16.9864
_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 0.34695 0.46787 0.12500
O O_12_1 0.46110 0.37091 0.06409
O O_12_2 0.39026 0.89015 0.06740
O O_12_3 0.32119 0.14170 0.05341
O O_12_4 0.20783 0.49488 0.06888
Si Si2 0.47692 0.20669 0.02777

_iza_sc_Energy_eV_TO2 = 0.440044

_iza_sc_FrameworkDensity = 21.592756

_iza_sc_avgTD10 = 922.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 56 85 117 147 201 247 284 333 426 488 528 
1 4 9 18 32 56 90 117 154 201 246 284 358 426 472 528

loop_
_iza_sc_VertexSymbols
4.4.4.8_{10}.8_{7}.8_{7}
4.4.4.12_{24}.8_{5}.8_{5}

#MMJT_TO_anneal_parms 20 9.340503026 16.986400929 0.346947170 0.467866470 0.124998170 0.476923517 0.206685507 0.027772491 0.461102089 0.370906855 0.064089169 0.390262256 0.890145477 0.067399689 0.321191847 0.141703426 0.053405785 0.207834667 0.494882642 0.068882734 0.440043741
# Graph Descriptor
# 98
# 2
# 0 0 
# 4
# 0 0 1
# 0 11 1
# 0 13 1
# 0 15 1

Viewer

98_2_543903 Dupes Run TOTOPOL

CIF file