Viewer

69_4_4861878 Dupes Run TOTOPOL

Structure Data

Name

69_4_4861878

Type Code

n/a

Spacegroup

F m m m

Energy (eV/TO₂)

0.36

FD (T/1000 Å³)

22.346

UC volume (Å³)

5727.962

avg. TD₁₀

795

Lattice Parameters

17.201

18.622

17.882

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 50 74 103 133 166 204 245 290 340 392 448
VS T1	4.4.4.6.8.8
CS T2	1 4 10 21 36 53 74 100 129 163 203 245 291 344 399 456
VS T2	4.6.4.8_{3}.6.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_69_4_4861878_bgbmin.cif
# energy = 0.357464
#FD = 22.35 T-atoms/1000 Angstroms^3

_cell_length_a           17.2005
_cell_length_b           18.6224
_cell_length_c           17.8823
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m m'
_symmetry_Int_Tables_number 69

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18923 0.18800 0.07613
O O_11_1 0.25000 0.25000 0.06841
O O_11_2 0.14822 0.16705 0.00000
O O_12_1 0.26125 0.11942 0.39687
O O_13_1 0.12279 0.22698 0.12508
Si Si2 0.25000 0.08287 0.31759
O O_22_1 0.25000 0.13821 0.25000
O O_22_2 0.21857 0.00000 0.31656
O O_24_1 0.34483 0.07489 0.29759
Si Si3 0.09209 0.19539 0.40988
O O_33_1 0.11973 0.18104 0.50000
O O_33_2 0.00000 0.20175 0.41245
O O_34_1 0.11266 0.13069 0.34591
Si Si4 0.08706 0.08058 0.27004
O O_44_1 0.07380 0.00000 0.30070
O O_44_2 0.00000 0.10616 0.23967

_iza_sc_Energy_eV_TO2 = 0.357464

_iza_sc_FrameworkDensity = 22.346494

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 53 74 100 129 163 203 245 291 344 399 456 
1 4 10 21 36 53 74 100 129 163 203 245 291 344 399 456 
1 4 9 18 32 50 74 103 133 166 204 245 290 340 392 448 
1 4 9 18 32 50 74 103 133 166 204 245 290 340 392 448

loop_
_iza_sc_VertexSymbols
4.6.4.8_{3}.6.8
4.6.4.8_{3}.6.8
4.4.4.6.8.8
4.4.4.6.8.8

#MMJT_TO_anneal_parms 41 17.200460702 18.622416698 17.882344037 0.189228224 0.188002690 0.076131611 0.249999970 0.082871521 0.317590457 0.092089245 0.195394263 0.409878241 0.087062619 0.080584391 0.270043147 0.068409335 0.148221636 0.167046213 0.261251362 0.119422201 0.396867646 0.122788786 0.226979151 0.125083248 0.138212152 0.218566246 0.316557919 0.344833534 0.074886894 0.297592612 0.119728662 0.181040123 0.201753239 0.412453393 0.112659678 0.130688391 0.345907845 0.073799186 0.300703173 0.106163554 0.239670031 0.357463638
# Graph Descriptor
# 69
# 4
# 0 0 0 0 
# 12
# 0 6 0
# 0 19 0
# 0 9 1
# 0 12 2
# 1 9 1
# 1 21 1
# 1 9 3
# 2 20 2
# 2 24 2
# 2 0 3
# 3 21 3
# 3 24 3