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8L_2_250

Structure Data

Name

8L_2_250

Type Code

n/a

Spacegroup

C m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

12.991

UC volume (Å³)

461.843

avg. TD₁₀

Lattice Parameters

2.791

21.200

8.099

90.000

74.508

90.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.0.4.4.4.4

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_250_1D_bgbmin.cif
# energy = 0.100895
#FD = 12.99 T-atoms/1000 Angstroms^3

_cell_length_a           2.7911
_cell_length_b           21.2004
_cell_length_c           8.0993
_cell_angle_alpha        90.0000
_cell_angle_beta         74.5082
_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 0.07000 0.00000
O O_11_1 0.54296 0.10558 -0.05542
O O_11_2 0.06560 0.00000 -0.08454
O O_12_1 0.83963 0.06148 0.20690
Si Si2 0.74368 0.00000 0.33073
O O_22_1 0.15740 0.00000 0.44205

_iza_sc_Energy_eV_TO2 = 0.100895

_iza_sc_FrameworkDensity = 12.991222

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.069998 0.000000
EDGE 1 1.000000 0.069998 0.000000
EDGE 1 0.000000 -0.069998 0.000000
EDGE 1 -0.256324 0.000000 0.330732
EDGE 1 -1.000000 0.069998 0.000000
ATOM 2 4 0.743676 0.000000 0.330732
EDGE 2 1.743676 0.000000 0.330732
EDGE 2 1.000000 0.069998 0.000000
EDGE 2 -0.256324 0.000000 0.330732
EDGE 2 1.000000 -0.069998 0.000000

#MMJT_TO_anneal_parms 17 2.791145502 21.200374238 8.099298659 1.300414065 0.069997810 0.743676111 0.330731660 0.542955690 0.105581648 -0.055424851 0.065598282 -0.084542187 0.839631816 0.061478282 0.206902306 0.157402984 0.442051068 0.100895345
# Graph Descriptor
# 8
# 2
# 0 1 
# 4
# 0 3 0
# 0 9 0
# 0 6 1
# 1 3 1

Viewer

8L_2_250

CIF file

CGD file