Viewer

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_4_9934_bgbmin.cif
# energy = 0.960391
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           12.0203
_cell_length_b           12.0203
_cell_length_c           13.2883
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06535 0.12749 0.12707
O O_11_1 0.11409 0.11409 0.25000
O O_11_2 0.10802 0.13489 0.00000
O O_11_3 0.11770 0.00000 0.12370
O O_12_1 0.11930 0.25595 0.15011
Si Si2 0.15367 0.38361 0.10918
O O_22_1 0.10344 0.39081 0.00000
O O_22_2 0.11671 0.50000 0.16957
O O_23_1 0.28221 0.38666 0.09159
Si Si3 0.38303 0.37732 0.15451
O O_33_1 0.36466 0.50000 0.21321
O O_33_2 0.50000 0.38199 0.09364
O O_34_1 0.35883 0.23968 0.19168
Si Si4 0.37070 0.12473 0.11402
O O_44_1 0.32350 0.14789 0.00000
O O_44_2 0.33173 0.00000 0.15734
O O_44_3 0.50000 0.11202 0.09930

_iza_sc_Energy_eV_TO2 = 0.960391

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 1112.250

loop_
_iza_sc_CoordinationSequence
1 4 10 23 46 80 126 178 231 296 380 468 552 648 764 884 
1 4 9 18 34 59 94 143 211 286 354 431 535 647 743 843 
1 4 9 16 25 41 71 115 175 256 346 426 506 610 730 842 
1 4 8 13 19 26 42 77 131 199 282 383 489 581 673 797

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.10_{2}.8.8
4.4.4.8.6.10
4.4.4.6.8_{2}.8_{2}
4.4.4.6.4.8

#MMJT_TO_anneal_parms 42 12.020315567 13.288302301 0.065353235 0.127494095 0.127073519 0.153673003 0.383606455 0.109183498 0.383034074 0.377318787 0.154513487 0.370703207 0.124726106 0.114022843 0.114087561 0.108016276 0.134893609 0.117700904 0.123700352 0.119303603 0.255952690 0.150112398 0.103444578 0.390808905 0.116705239 0.169566842 0.282213700 0.386657899 0.091589789 0.364659661 0.213212278 0.381986466 0.093636690 0.358830009 0.239678374 0.191676734 0.323500038 0.147892142 0.331726103 0.157340111 0.112022986 0.099301369 0.960390507
# Graph Descriptor
# 131
# 4
# 0 0 0 0 
# 13
# 0 9 0
# 0 18 0
# 0 23 0
# 0 0 1
# 1 18 1
# 1 24 1
# 1 0 2
# 2 24 2
# 2 26 2
# 2 0 3
# 3 18 3
# 3 23 3
# 3 26 3

Viewer

131_4_9934 Dupes Run TOTOPOL

CIF file