Viewer

5L_2_27028

Structure Data

Name

5L_2_27028

Type Code

kgm

Spacegroup

C 2

Energy (eV/TO₂)

0.70

FD (T/1000 Å³)

12.507

UC volume (Å³)

479.722

avg. TD₁₀

250

Lattice Parameters

44.709

4.777

10.604

90.000

12.229

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62
VS T1	3.3.6.6.0.0

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_5L_2_27028_2D_bgbmin.cif
# energy = 0.698180
#FD = 12.51 T-atoms/1000 Angstroms^3

_cell_length_a           44.7091
_cell_length_b           4.7771
_cell_length_c           10.6035
_cell_angle_alpha        90.0000
_cell_angle_beta         12.2294
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2'
_symmetry_Int_Tables_number 5

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23130 0.00000 0.13577
O O_11_1 0.22085 0.34273 0.18831
O O_12_1 0.41898 0.33063 0.22719
O O_12_2 0.38882 -0.05705 0.54104
Si Si2 0.50000 0.13696 1.00000

_iza_sc_Energy_eV_TO2 = 0.698180

_iza_sc_FrameworkDensity = 12.507119

_iza_sc_avgTD10 = 249.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62 
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62

loop_
_iza_sc_VertexSymbols
3.3.6.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.231303 0.000000 0.135769
EDGE 1 0.268697 0.500000 -0.135769
EDGE 1 0.000000 -0.363037 1.000000
EDGE 1 0.500000 0.136963 -1.000000
EDGE 1 0.268697 -0.500000 -0.135769
ATOM 2 4 0.500000 0.136963 1.000000
EDGE 2 0.731303 0.500000 0.135769
EDGE 2 0.768697 0.000000 -0.135769
EDGE 2 0.268697 0.500000 1.864231
EDGE 2 0.231303 0.000000 2.135769

#MMJT_TO_anneal_parms 16 44.709076283 4.777126486 10.603519782 0.213444090 0.231302725 0.135769134 0.136962949 0.220849482 0.342732391 0.188305990 0.418975381 0.330631848 0.227193888 0.388822756 -0.057049495 0.541041737 0.698179791
# Graph Descriptor
# 5
# 2
# 0 6 
# 3
# 0 21 0
# 0 12 1
# 0 18 1

Viewer

5L_2_27028

CIF file

CGD file