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10L_2_13314

Structure Data

Name

10L_2_13314

Type Code

sql

Spacegroup

P 2/m

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

19.850

UC volume (Å³)

201.514

avg. TD₁₀

222

Lattice Parameters

28.383

2.786

14.960

90.000

170.193

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_13314_2D_bgbmin.cif
# energy = 0.129364
#FD = 19.85 T-atoms/1000 Angstroms^3

_cell_length_a           28.3833
_cell_length_b           2.7863
_cell_length_c           14.9597
_cell_angle_alpha        90.0000
_cell_angle_beta         170.1930
_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 0.00146 0.50000 0.79544
O O_11_1 -0.06017 0.00000 0.73501
O O_12_1 -0.18710 0.50000 1.35413
O O_12_2 0.67918 0.50000 -0.36243
Si Si2 0.35263 0.50000 0.04858
O O_22_1 0.28038 0.00000 -0.03307

_iza_sc_Energy_eV_TO2 = 0.129364

_iza_sc_FrameworkDensity = 19.849766

_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 0.001464 0.500000 0.795441
EDGE 1 0.001464 -0.500000 0.795441
EDGE 1 -0.352629 0.500000 -0.048579
EDGE 1 0.647371 0.500000 1.951421
EDGE 1 0.001464 1.500000 0.795441
ATOM 2 4 0.352629 0.500000 0.048579
EDGE 2 0.352629 -0.500000 0.048579
EDGE 2 -0.001464 0.500000 -0.795441
EDGE 2 0.998536 0.500000 1.204559
EDGE 2 0.352629 1.500000 0.048579

#MMJT_TO_anneal_parms 16 28.383278747 2.786313354 14.959676214 2.970428600 0.001463958 0.795441389 0.352629209 0.048578918 -0.060171167 0.735007042 -0.187096557 1.354132058 0.679184097 -0.362428362 0.280378253 -0.033068200 0.129363892
# Graph Descriptor
# 10
# 2
# 20 20 
# 4
# 0 21 0
# 0 3 1
# 0 8 1
# 1 21 1

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10L_2_13314

CIF file

CGD file