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12L_2_53142

Structure Data

Name

12L_2_53142

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

11.471

UC volume (Å³)

1394.857

avg. TD₁₀

303

Lattice Parameters

13.988

28.799

10.573

90.000

160.882

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_53142_2D_bgbmin.cif
# energy = 0.010332
#FD = 11.47 T-atoms/1000 Angstroms^3

_cell_length_a           13.9877
_cell_length_b           28.7987
_cell_length_c           10.5726
_cell_angle_alpha        90.0000
_cell_angle_beta         160.8821
_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 0.16711 0.05609 0.08330
O O_11_1 0.00000 0.07435 1.00000
O O_11_2 0.50000 0.07514 0.50000
O O_11_3 0.16861 0.00000 0.08350
O O_12_1 -0.00013 0.07539 0.24991
Si Si2 0.16689 0.05608 0.58311
O O_22_1 0.00000 0.07444 0.50000
O O_22_2 0.50000 0.07502 1.00000
O O_22_3 0.16744 0.00000 0.58228

_iza_sc_Energy_eV_TO2 = 0.010332

_iza_sc_FrameworkDensity = 11.470800

_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 0.167114 0.056091 0.083299
EDGE 1 -0.167114 0.056091 -0.083299
EDGE 1 0.832886 0.056091 0.916701
EDGE 1 0.167114 -0.056091 0.083299
EDGE 1 -0.166888 0.056085 -0.583111
ATOM 2 4 0.166888 0.056085 0.583111
EDGE 2 -0.166888 0.056085 0.416889
EDGE 2 0.833112 0.056085 1.416889
EDGE 2 0.166888 -0.056085 0.583111
EDGE 2 -0.167114 0.056091 -0.083299

#MMJT_TO_anneal_parms 21 13.987650286 28.798676243 10.572553672 2.807922027 0.167114373 0.056091486 0.083299215 0.166887913 0.056084526 0.583110970 0.074354789 0.075138506 0.168609950 0.083495385 -0.000125260 0.075388610 0.249912533 0.074444417 0.075015961 0.167439853 0.582280534 0.010332169
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 7 0
# 0 18 0
# 0 3 1
# 1 4 1
# 1 8 1
# 1 18 1

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12L_2_53142

CIF file

CGD file