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10L_2_13304

Structure Data

Name

10L_2_13304

Type Code

sql

Spacegroup

P 2/m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

3.204

UC volume (Å³)

1248.263

avg. TD₁₀

222

Lattice Parameters

91.471

2.780

4.912

90.000

87.723

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_13304_2D_bgbmin.cif
# energy = 0.091494
#FD = 3.20 T-atoms/1000 Angstroms^3

_cell_length_a           91.4706
_cell_length_b           2.7803
_cell_length_c           4.9122
_cell_angle_alpha        90.0000
_cell_angle_beta         87.7232
_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 0.25734 0.50000 0.55771
O O_11_1 0.26627 0.00000 0.61392
O O_12_1 0.25275 0.50000 0.24256
O O_12_2 0.24253 0.50000 -0.24977
Si Si2 0.23795 0.50000 0.07226
O O_22_1 0.22901 0.00000 0.14244

_iza_sc_Energy_eV_TO2 = 0.091494

_iza_sc_FrameworkDensity = 3.204410

_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 0.257344 0.500000 0.557708
EDGE 1 0.257344 -0.500000 0.557708
EDGE 1 0.237947 0.500000 0.072260
EDGE 1 0.237947 0.500000 1.072260
EDGE 1 0.257344 1.500000 0.557708
ATOM 2 4 0.237947 0.500000 0.072260
EDGE 2 0.237947 -0.500000 0.072260
EDGE 2 0.257344 0.500000 0.557708
EDGE 2 0.257344 0.500000 -0.442292
EDGE 2 0.237947 1.500000 0.072260

#MMJT_TO_anneal_parms 16 91.470571944 2.780342714 4.912190207 1.531059400 0.257344127 0.557707936 0.237947057 0.072260315 0.266271201 0.613924443 0.252749962 0.242557544 0.242532742 -0.249769516 0.229012711 0.142443860 0.091493808
# Graph Descriptor
# 10
# 2
# 20 20 
# 4
# 0 21 0
# 0 0 1
# 0 1 1
# 1 21 1

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10L_2_13304

CIF file

CGD file