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12L_2_123509

Structure Data

Name

12L_2_123509

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.84

FD (T/1000 Å³)

8.487

UC volume (Å³)

1413.883

avg. TD₁₀

222

Lattice Parameters

29.235

13.522

14.365

90.000

14.417

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_123509_2D_bgbmin.cif
# energy = 0.838274
#FD = 8.49 T-atoms/1000 Angstroms^3

_cell_length_a           29.2353
_cell_length_b           13.5220
_cell_length_c           14.3647
_cell_angle_alpha        90.0000
_cell_angle_beta         14.4173
_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 0.31927 0.10327 0.29616
O O_11_1 0.50000 0.08814 1.00000
O O_11_2 0.28482 0.00000 0.30337
O O_12_1 0.43338 0.19402 0.03501
O O_12_2 0.14718 0.16250 0.68484
Si Si2 0.50000 0.24998 1.00000

_iza_sc_Energy_eV_TO2 = 0.838274

_iza_sc_FrameworkDensity = 8.487259

_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 0.319266 0.103268 0.296163
EDGE 1 0.680734 0.103268 -0.296163
EDGE 1 0.319266 -0.103268 0.296163
EDGE 1 0.500000 0.249983 0.000000
EDGE 1 0.000000 0.250017 1.000000
ATOM 2 4 0.500000 0.249983 1.000000
EDGE 2 0.319266 0.103268 1.296163
EDGE 2 0.180734 0.396732 1.703837
EDGE 2 0.680734 0.103268 0.703837
EDGE 2 0.819266 0.396732 0.296163

#MMJT_TO_anneal_parms 17 29.235257107 13.522005851 14.364719909 0.251629382 0.319266430 0.103268247 0.296162673 0.249983490 0.088138073 0.284816501 0.303367091 0.433380520 0.194024494 0.035011542 0.147181407 0.162502932 0.684838711 0.838273880
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 6 0
# 0 18 0
# 0 2 1
# 0 17 1

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12L_2_123509

CIF file

CGD file