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12L_2_18370

Structure Data

Name

12L_2_18370

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

15.946

UC volume (Å³)

1003.359

avg. TD₁₀

303

Lattice Parameters

5.290

41.403

5.290

90.000

120.001

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_12L_2_18370_2D_bgbmin.cif
# energy = 0.009982
#FD = 15.95 T-atoms/1000 Angstroms^3

_cell_length_a           5.2902
_cell_length_b           41.4031
_cell_length_c           5.2896
_cell_angle_alpha        90.0000
_cell_angle_beta         120.0005
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16674 0.08175 0.33335
O O_11_1 0.00000 0.06864 1.00000
O O_11_2 0.00000 0.06866 0.50000
O O_11_3 0.50000 0.06862 0.50000
O O_12_1 0.16684 0.12063 0.33328
Si Si2 0.16672 0.15952 0.33333
O O_22_1 0.00000 0.17263 1.00000
O O_22_2 0.00000 0.17261 0.50000
O O_22_3 0.50000 0.17264 0.50000

_iza_sc_Energy_eV_TO2 = 0.009982

_iza_sc_FrameworkDensity = 15.946321

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.166742 0.081748 0.333347
EDGE 1 -0.166742 0.081748 -0.333347
EDGE 1 -0.166742 0.081748 0.666653
EDGE 1 0.833258 0.081748 0.666653
EDGE 1 0.166722 0.159518 0.333328
ATOM 2 4 0.166722 0.159518 0.333328
EDGE 2 -0.166722 0.159518 -0.333328
EDGE 2 -0.166722 0.159518 0.666672
EDGE 2 0.833278 0.159518 0.666672
EDGE 2 0.166742 0.081748 0.333347

#MMJT_TO_anneal_parms 19 5.290189927 41.403125093 5.289644061 2.094403044 0.166742264 0.081747927 0.333347401 0.166722195 0.159517793 0.333328371 0.068635973 0.068655141 0.068623655 0.166840276 0.120634311 0.333280380 0.172632287 0.172610264 0.172644262 0.009981769
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 7 0
# 0 0 1
# 1 3 1
# 1 4 1
# 1 7 1

Viewer

12L_2_18370

CIF file

CGD file