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8L_2_52

Structure Data

Name

8L_2_52

Type Code

n/a

Spacegroup

C m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

8.988

UC volume (Å³)

890.097

avg. TD₁₀

Lattice Parameters

9.906

43.424

8.309

90.000

165.579

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_8L_2_52_1D_bgbmin.cif
# energy = 0.102965
#FD = 8.99 T-atoms/1000 Angstroms^3

_cell_length_a           9.9060
_cell_length_b           43.4240
_cell_length_c           8.3089
_cell_angle_alpha        90.0000
_cell_angle_beta         165.5794
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m'
_symmetry_Int_Tables_number 8

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.03718 0.00000
O O_11_1 0.36890 0.04914 0.27382
O O_11_2 -0.00391 0.00000 -0.00631
O O_12_1 0.28993 0.04866 0.49896
Si Si2 0.58195 0.03721 0.00013
O O_22_1 0.21146 0.04928 -0.27617
O O_22_2 0.58870 0.00000 0.01027

_iza_sc_Energy_eV_TO2 = 0.102965

_iza_sc_FrameworkDensity = 8.987799

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.037184 0.000000
EDGE 1 1.000000 0.037184 1.000000
EDGE 1 0.000000 -0.037184 0.000000
EDGE 1 0.581955 0.037214 1.000127
EDGE 1 -1.000000 0.037184 -1.000000
ATOM 2 4 0.581955 0.037214 0.000127
EDGE 2 1.581955 0.037214 1.000127
EDGE 2 0.581955 -0.037214 0.000127
EDGE 2 0.000000 0.037184 -1.000000
EDGE 2 -0.418045 0.037214 -0.999873

#MMJT_TO_anneal_parms 21 9.906000169 43.423994479 8.308887921 2.889905804 0.037183926 0.581954890 0.037214065 0.000127035 0.368902365 0.049142972 0.273817359 -0.003907734 -0.006307172 0.289933993 0.048661642 0.498963816 0.211462744 0.049280083 -0.276174919 0.588698747 0.010272709 0.102965163
# Graph Descriptor
# 8
# 2
# 0 0 
# 5
# 0 4 0
# 0 9 0
# 0 1 1
# 1 4 1
# 1 9 1

Viewer

8L_2_52

CIF file

CGD file