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12L_2_123510

Structure Data

Name

12L_2_123510

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.95

FD (T/1000 Å³)

18.661

UC volume (Å³)

643.056

avg. TD₁₀

222

Lattice Parameters

15.980

13.336

10.441

90.000

163.203

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_123510_2D_bgbmin.cif
# energy = 0.952675
#FD = 18.66 T-atoms/1000 Angstroms^3

_cell_length_a           15.9798
_cell_length_b           13.3364
_cell_length_c           10.4414
_cell_angle_alpha        90.0000
_cell_angle_beta         163.2026
_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 0.49931 0.10078 0.15241
O O_11_1 0.50000 0.08888 1.00000
O O_11_2 0.34448 0.00000 -0.00720
O O_12_1 0.34862 0.20055 -0.09546
O O_12_2 0.22829 0.16085 0.38053
Si Si2 0.50000 0.24995 1.00000

_iza_sc_Energy_eV_TO2 = 0.952675

_iza_sc_FrameworkDensity = 18.660948

_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 0.499308 0.100782 0.152413
EDGE 1 0.500692 0.100782 -0.152413
EDGE 1 0.499308 -0.100782 0.152413
EDGE 1 0.500000 0.249950 0.000000
EDGE 1 1.000000 0.250050 1.000000
ATOM 2 4 0.500000 0.249950 1.000000
EDGE 2 0.499308 0.100782 1.152413
EDGE 2 -0.000692 0.399218 0.152413
EDGE 2 0.500692 0.100782 0.847587
EDGE 2 1.000692 0.399218 1.847587

#MMJT_TO_anneal_parms 17 15.979757053 13.336399878 10.441401231 2.848422965 0.499308244 0.100781854 0.152413391 0.249949901 0.088882249 0.344482402 -0.007196041 0.348616969 0.200553850 -0.095460640 0.228288233 0.160850124 0.380531372 0.952674648
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 6 0
# 0 18 0
# 0 2 1
# 0 21 1

Viewer

12L_2_123510

CIF file

CGD file