Viewer

54L_2_271210

Structure Data

Name

54L_2_271210

Type Code

dhb

Spacegroup

P c c a

Energy (eV/TO₂)

0.58

FD (T/1000 Å³)

5.728

UC volume (Å³)

1396.559

avg. TD₁₀

246

Lattice Parameters

4.941

6.444

43.858

90.000

Topological Data

CS and VS

CS T1	1 4 10 12 18 24 24 32 38 36 46 52 48 60 66 60
VS T1	3.5.5.5.0.0
CS T2	1 4 8 14 18 20 30 30 32 46 42 44 62 54 56 78
VS T2	3.3.5.5.0.0

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_54L_2_271210_2D_bgbmin.cif
# energy = 0.575309
#FD = 5.73 T-atoms/1000 Angstroms^3

_cell_length_a           4.9414
_cell_length_b           6.4440
_cell_length_c           43.8585
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P c c a'
_symmetry_Int_Tables_number 54

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.50000 0.23310
O O_11_1 0.50000 0.60128 0.25000
O O_12_1 0.39845 0.29166 0.22039
Si Si2 0.50000 0.14569 0.25000
O O_22_1 0.25000 0.00000 0.26100

_iza_sc_Energy_eV_TO2 = 0.575309

_iza_sc_FrameworkDensity = 5.728272

_iza_sc_avgTD10 = 245.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 18 20 30 30 32 46 42 44 62 54 56 78 
1 4 10 12 18 24 24 32 38 36 46 52 48 60 66 60

loop_
_iza_sc_VertexSymbols
3.3.5.5.0.0
3.5.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.250000 0.500000 0.233101
EDGE 1 -0.250000 0.500000 0.266899
EDGE 1 0.500000 0.145688 0.250000
EDGE 1 0.750000 0.500000 0.266899
EDGE 1 0.000000 0.854312 0.250000
ATOM 2 4 0.500000 0.145688 0.250000
EDGE 2 0.000000 -0.145688 0.250000
EDGE 2 0.250000 0.500000 0.233101
EDGE 2 1.000000 -0.145688 0.250000
EDGE 2 0.750000 0.500000 0.266899

#MMJT_TO_anneal_parms 10 4.941449376 6.444043299 43.858477413 0.233100698 0.145687795 0.601281033 0.398449780 0.291658712 0.220391409 0.261002549 0.575309069
# Graph Descriptor
# 54
# 2
# 2 4 
# 3
# 0 3 0
# 0 0 1
# 1 1 1

Viewer

54L_2_271210

CIF file

CGD file