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10L_2_4426

Structure Data

Name

10L_2_4426

Type Code

sql

Spacegroup

P 2/m

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

14.684

UC volume (Å³)

544.799

avg. TD₁₀

222

Lattice Parameters

5.251

10.982

9.498

90.000

95.902

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_10L_2_4426_2D_bgbmin.cif
# energy = 0.074012
#FD = 14.68 T-atoms/1000 Angstroms^3

_cell_length_a           5.2507
_cell_length_b           10.9821
_cell_length_c           9.4982
_cell_angle_alpha        90.0000
_cell_angle_beta         95.9017
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26854 0.12471 0.09968
O O_11_1 0.00000 0.12498 1.00000
O O_11_2 0.50000 0.12498 1.00000
O O_11_3 0.28610 0.00000 0.19411
O O_12_1 0.28641 0.25000 0.19574
Si Si2 0.26854 0.37529 0.09967
O O_22_1 0.00000 0.37501 1.00000
O O_22_2 0.50000 0.37501 1.00000
O O_22_3 0.28608 0.50000 0.19410

_iza_sc_Energy_eV_TO2 = 0.074012

_iza_sc_FrameworkDensity = 14.684389

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.268540 0.124712 0.099675
EDGE 1 -0.268540 0.124712 -0.099675
EDGE 1 0.731460 0.124712 -0.099675
EDGE 1 0.268540 -0.124712 0.099675
EDGE 1 0.268540 0.375288 0.099674
ATOM 2 4 0.268540 0.375288 0.099674
EDGE 2 -0.268540 0.375288 -0.099674
EDGE 2 0.731460 0.375288 -0.099674
EDGE 2 0.268540 0.624712 0.099674
EDGE 2 0.268540 0.124712 0.099675

#MMJT_TO_anneal_parms 21 5.250726864 10.982053700 9.498150903 1.673799960 0.268539798 0.124711540 0.099675123 0.268540385 0.375287813 0.099673635 0.124983769 0.124981845 0.286098647 0.194106133 0.286409877 0.250000258 0.195739104 0.375013839 0.375014642 0.286078736 0.194098785 0.074012387
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 21 0
# 0 0 1
# 1 3 1
# 1 6 1
# 1 24 1

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10L_2_4426

CIF file

CGD file