Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_63_3_146154_bgbmin.cif
# energy = 0.974187
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.8888
_cell_length_b           6.9542
_cell_length_c           23.4420
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25393 0.37619 0.12586
O O_11_1 0.00000 0.26543 0.12495
O O_11_2 0.50000 0.25383 0.12641
O O_12_1 0.26859 0.49984 0.06451
O O_13_1 0.25518 0.49858 0.18915
Si Si2 0.16173 0.50000 0.00000
O O_22_1 0.25000 0.25000 0.00000
Si Si3 0.25204 0.37978 0.25000
O O_33_1 0.00000 0.26636 0.25000
O O_33_2 0.50000 0.26008 0.25000

_iza_sc_Energy_eV_TO2 = 0.974187

_iza_sc_FrameworkDensity = 33.333330

_iza_sc_avgTD10 = 1383.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 44 78 122 174 234 302 378 462 554 654 762 878 
1 4 12 30 58 94 138 190 250 318 394 478 570 670 778 894 
1 4 8 16 36 70 114 166 226 294 370 454 546 646 754 870

loop_
_iza_sc_VertexSymbols
4.6.4.6.10_{2}.0
6_{2}.0.8_{4}.8_{4}.8_{4}.8_{4}
4.4.4.4.10_{2}.0

#MMJT_TO_anneal_parms 21 5.888844548 6.954195600 23.441979465 0.253926004 0.376188824 0.125856495 0.161725345 0.252044469 0.379777197 0.265430091 0.124948293 0.253828858 0.126412969 0.268594093 0.499835241 0.064510371 0.255176271 0.498583863 0.189148960 0.266355574 0.260078833 0.974186931
# Graph Descriptor
# 63
# 3
# 0 4 10 
# 7
# 0 23 0
# 0 24 0
# 0 0 1
# 0 0 2
# 1 17 1
# 2 5 2
# 2 6 2

Viewer

63_3_146154 Dupes Run TOTOPOL

CIF file