Viewer

103_3_3765987 Dupes Run TOTOPOL

Structure Data

Name

103_3_3765987

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

28.227

UC volume (Å³)

850.253

avg. TD₁₀

1029

Lattice Parameters

12.794

5.194

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 44 68 96 132 172 216 268 324 384 452 524 600
VS T1	4.4.6_{2}.6_{2}.6_{2}.6_{2}
CS T2	1 4 11 22 39 70 98 126 175 218 261 328 386 444 529 602
VS T2	4.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

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_103_3_3765987_bgbmin.cif
# energy = 0.659761
#FD = 28.23 T-atoms/1000 Angstroms^3

_cell_length_a           12.7940
_cell_length_b           12.7940
_cell_length_c           5.1944
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 c c'
_symmetry_Int_Tables_number 103

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20184 0.06855 0.00000
O O_11_1 0.16433 0.00365 0.25702
O O_12_1 0.17267 0.19780 0.06553
O O_12_2 0.09031 0.32423 0.44850
Si Si2 0.19222 0.31640 0.25229
O O_23_1 0.18119 0.41935 0.05006
O O_23_2 0.32788 0.30375 -0.06378
Si Si3 0.30325 0.43083 0.00000
O O_33_1 0.34253 0.49574 -0.25785

_iza_sc_Energy_eV_TO2 = 0.659761

_iza_sc_FrameworkDensity = 28.226871

_iza_sc_avgTD10 = 1028.333

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 70 98 126 175 218 261 328 386 444 529 602 
1 4 10 24 44 68 96 132 172 216 268 324 384 452 524 600 
1 4 11 22 39 70 98 126 175 218 261 328 386 444 529 602

loop_
_iza_sc_VertexSymbols
4.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}
4.4.6_{2}.6_{2}.6_{2}.6_{2}
4.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 28 12.793995693 5.194408576 0.201843966 0.068547129 0.192217253 0.316395879 0.252294042 0.303252769 0.430827569 0.000000271 0.164328904 0.003649356 0.257020396 0.172669693 0.197802582 0.065525627 0.090308982 0.324229010 0.448503198 0.181189413 0.419349153 0.050057697 0.327878480 0.303753396 -0.063782722 0.342527055 0.495739709 -0.257854879 0.659760642
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 26 1
# 1 0 2
# 1 25 2
# 2 11 2