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11L_2_80608

Structure Data

Name

11L_2_80608

Type Code

sql

Spacegroup

P 21/m

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

1.413

UC volume (Å³)

2831.716

avg. TD₁₀

222

Lattice Parameters

99.139

5.224

5.562

90.000

100.587

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_11L_2_80608_2D_bgbmin.cif
# energy = 0.114024
#FD = 1.41 T-atoms/1000 Angstroms^3

_cell_length_a           99.1394
_cell_length_b           5.2244
_cell_length_c           5.5619
_cell_angle_alpha        90.0000
_cell_angle_beta         100.5867
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00965 0.25000 0.03246
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.01900 0.25000 0.31218
O O_12_2 0.01852 0.25000 -0.18935
Si Si2 0.00966 0.25000 0.53076
O O_22_1 1.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.114024

_iza_sc_FrameworkDensity = 1.412579

_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 0.009655 0.250000 0.032464
EDGE 1 -0.009655 -0.250000 -0.032464
EDGE 1 0.009656 0.250000 0.530756
EDGE 1 0.009656 0.250000 -0.469244
EDGE 1 -0.009655 0.750000 -0.032464
ATOM 2 4 0.009656 0.250000 0.530756
EDGE 2 -0.009656 -0.250000 0.469244
EDGE 2 0.009655 0.250000 0.032464
EDGE 2 0.009655 0.250000 1.032464
EDGE 2 -0.009656 0.750000 0.469244

#MMJT_TO_anneal_parms 12 99.139404754 5.224351114 5.561920836 1.755569020 0.009654755 0.032463959 0.009655748 0.530756108 0.019002394 0.312178612 0.018521092 -0.189345141 0.114023873
# Graph Descriptor
# 11
# 2
# 10 10 
# 4
# 0 9 0
# 0 0 1
# 0 2 1
# 1 10 1

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11L_2_80608

CIF file

CGD file