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10L_2_13306

Structure Data

Name

10L_2_13306

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

11.135

UC volume (Å³)

359.237

avg. TD₁₀

Lattice Parameters

9.498

2.780

14.177

90.000

106.323

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_10L_2_13306_1D_bgbmin.cif
# energy = 0.100700
#FD = 11.13 T-atoms/1000 Angstroms^3

_cell_length_a           9.4980
_cell_length_b           2.7800
_cell_length_c           14.1766
_cell_angle_alpha        90.0000
_cell_angle_beta         106.3233
_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 0.16914 0.50000 0.64383
O O_11_1 0.24953 0.00000 0.69255
O O_12_1 0.16056 0.50000 0.52879
O O_12_2 0.00331 0.50000 0.65394
Si Si2 0.16424 0.50000 0.41595
O O_22_1 0.24315 0.00000 0.39581

_iza_sc_Energy_eV_TO2 = 0.100700

_iza_sc_FrameworkDensity = 11.134683

_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 0.169142 0.500000 0.643830
EDGE 1 0.169142 -0.500000 0.643830
EDGE 1 0.164237 0.500000 0.415955
EDGE 1 -0.164237 0.500000 0.584045
EDGE 1 0.169142 1.500000 0.643830
ATOM 2 4 0.164237 0.500000 0.415955
EDGE 2 0.164237 -0.500000 0.415955
EDGE 2 0.169142 0.500000 0.643830
EDGE 2 -0.169142 0.500000 0.356170
EDGE 2 0.164237 1.500000 0.415955

#MMJT_TO_anneal_parms 16 9.497995902 2.780003196 14.176640307 1.855691124 0.169141624 0.643830206 0.164237006 0.415954798 0.249531720 0.692548171 0.160556931 0.528788410 0.003314254 0.653938700 0.243145445 0.395805216 0.100700150
# Graph Descriptor
# 10
# 2
# 20 20 
# 4
# 0 21 0
# 0 0 1
# 0 4 1
# 1 21 1

Viewer

10L_2_13306

CIF file

CGD file