Viewer

81L_2_4319

Structure Data

Name

81L_2_4319

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.74

FD (T/1000 Å³)

16.951

UC volume (Å³)

471.962

avg. TD₁₀

220

Lattice Parameters

7.511

8.366

90.000

Topological Data

CS and VS

CS T1	1 4 6 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	3.8.3.8.3.0

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 1.021

data_81L_2_4319_2D_bgbmin.cif
# energy = 0.735494
#FD = 16.95 T-atoms/1000 Angstroms^3

_cell_length_a           7.5109
_cell_length_b           7.5109
_cell_length_c           8.3661
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4'
_symmetry_Int_Tables_number 81

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17293 0.00000 0.63820
O O_11_1 0.00000 0.00000 0.75564
O O_11_2 0.11139 -0.16022 0.52423
O O_12_1 0.13986 0.33627 0.30425
Si Si2 0.33638 0.41156 0.37850
O O_22_1 0.50000 0.50000 0.26535
O O_22_2 0.27516 0.54591 0.51683

_iza_sc_Energy_eV_TO2 = 0.735494

_iza_sc_FrameworkDensity = 16.950594

_iza_sc_avgTD10 = 219.000

loop_
_iza_sc_CoordinationSequence
1 4 6 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
3.8.3.8.3.0
3.8.3.8.3.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.172929 0.000000 0.638199
EDGE 1 -0.172929 -0.000000 0.638199
EDGE 1 0.000000 -0.172929 0.361801
EDGE 1 0.411561 -0.336379 0.621497
EDGE 1 -0.000000 0.172929 0.361801
ATOM 2 4 0.336379 0.411561 0.378503
EDGE 2 0.663621 0.588439 0.378503
EDGE 2 0.411561 0.663621 0.621497
EDGE 2 -0.000000 0.172929 0.361801
EDGE 2 0.588439 0.336379 0.621497

#MMJT_TO_anneal_parms 19 7.510900473 8.366061307 0.172928756 0.000000005 0.638198852 0.336379300 0.411561426 0.378502841 0.755635934 0.111385728 -0.160219418 0.524227759 0.139856194 0.336266702 0.304246700 0.265352506 0.275157628 0.545909149 0.516831094 0.735493789
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 3 0
# 0 16 0
# 0 16 1
# 1 12 1
# 1 19 1

Viewer

81L_2_4319

CIF file

CGD file