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12L_2_114239

Structure Data

Name

12L_2_114239

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

18.316

UC volume (Å³)

655.166

avg. TD₁₀

222

Lattice Parameters

19.615

12.212

7.728

90.000

20.727

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_114239_2D_bgbmin.cif
# energy = 0.450470
#FD = 18.32 T-atoms/1000 Angstroms^3

_cell_length_a           19.6152
_cell_length_b           12.2119
_cell_length_c           7.7283
_cell_angle_alpha        90.0000
_cell_angle_beta         20.7266
_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 0.07874 0.11027 0.00041
O O_11_1 0.00000 0.09771 1.00000
O O_11_2 -0.00953 0.00000 0.31404
O O_12_1 0.31201 0.11405 0.44590
O O_12_2 -0.00116 0.23556 0.18500
Si Si2 0.50000 0.19290 1.00000

_iza_sc_Energy_eV_TO2 = 0.450470

_iza_sc_FrameworkDensity = 18.315949

_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 0.078738 0.110273 0.000407
EDGE 1 -0.078738 0.110273 -0.000407
EDGE 1 0.078738 -0.110273 0.000407
EDGE 1 0.500000 0.192903 -1.000000
EDGE 1 0.000000 0.307097 0.000000
ATOM 2 4 0.500000 0.192903 1.000000
EDGE 2 0.921262 0.110273 -0.000407
EDGE 2 0.421262 0.389727 0.999593
EDGE 2 0.078738 0.110273 2.000407
EDGE 2 0.578738 0.389727 1.000407

#MMJT_TO_anneal_parms 17 19.615249911 12.211891326 7.728284222 0.361747625 0.078737645 0.110273379 0.000406642 0.192903031 0.097710553 -0.009531427 0.314036740 0.312014972 0.114048759 0.445895898 -0.001155026 0.235555121 0.185002650 0.450470442
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 3 0
# 0 18 0
# 0 6 1
# 0 16 1

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12L_2_114239

CIF file

CGD file