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12L_2_114232

Structure Data

Name

12L_2_114232

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

17.836

UC volume (Å³)

672.804

avg. TD₁₀

222

Lattice Parameters

16.068

12.219

10.187

90.000

19.657

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	3.6.4.4.0.0

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_12L_2_114232_2D_bgbmin.cif
# energy = 0.446899
#FD = 17.84 T-atoms/1000 Angstroms^3

_cell_length_a           16.0684
_cell_length_b           12.2185
_cell_length_c           10.1874
_cell_angle_alpha        90.0000
_cell_angle_beta         19.6567
_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 0.00149 0.11043 0.14924
O O_11_1 0.00000 0.09756 1.00000
O O_11_2 0.15966 0.00000 -0.03323
O O_12_1 0.27688 0.11491 0.37985
O O_12_2 0.09961 0.23516 -0.02000
Si Si2 0.50000 0.19342 1.00000

_iza_sc_Energy_eV_TO2 = 0.446899

_iza_sc_FrameworkDensity = 17.835763

_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
3.6.4.4.0.0
3.6.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.001490 0.110427 0.149244
EDGE 1 -0.001490 0.110427 -0.149244
EDGE 1 0.001490 -0.110427 0.149244
EDGE 1 -0.500000 0.193417 1.000000
EDGE 1 0.000000 0.306583 0.000000
ATOM 2 4 0.500000 0.193417 1.000000
EDGE 2 -0.001490 0.110427 1.850756
EDGE 2 0.498510 0.389573 0.850756
EDGE 2 1.001490 0.110427 0.149244
EDGE 2 0.501490 0.389573 1.149244

#MMJT_TO_anneal_parms 17 16.068405477 12.218502847 10.187431874 0.343073444 0.001490429 0.110427320 0.149243529 0.193416578 0.097560054 0.159659427 -0.033230050 0.276878263 0.114906622 0.379846104 0.099608537 0.235155806 -0.019997697 0.446899201
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 3 0
# 0 18 0
# 0 5 1
# 0 16 1

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12L_2_114232

CIF file

CGD file