Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_57645_bgbmin.cif
# energy = 0.977716
#FD = 29.09 T-atoms/1000 Angstroms^3

_cell_length_a           7.7955
_cell_length_b           7.7955
_cell_length_c           5.6577
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21358 0.22491 0.21207
O O_11_1 0.00000 0.16540 0.25000
O O_11_2 0.32331 0.25765 0.46364
O O_12_1 0.35298 0.09942 0.10529
Si Si2 0.50000 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.977716

_iza_sc_FrameworkDensity = 29.085611

_iza_sc_avgTD10 = 1139.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 45 71 109 145 182 249 297 346 443 497 560 695 
1 4 12 26 38 80 110 136 206 228 294 384 398 504 622 612

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.8_{2}
5_{2}.5_{2}.8_{2}.8_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 12 7.795467287 5.657668562 0.213580843 0.224908156 0.212067543 0.165399953 0.323307564 0.257649142 0.463636777 0.352982779 0.099423703 0.105293979 0.977715770
# Graph Descriptor
# 112
# 2
# 0 15 
# 3
# 0 13 0
# 0 25 0
# 0 0 1

Viewer

112_2_57645 Dupes Run TOTOPOL

CIF file