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12L_2_107485

Structure Data

Name

12L_2_107485

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.81

FD (T/1000 Å³)

17.217

UC volume (Å³)

696.979

avg. TD₁₀

222

Lattice Parameters

17.660

13.232

11.268

90.000

164.651

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_107485_2D_bgbmin.cif
# energy = 0.808082
#FD = 17.22 T-atoms/1000 Angstroms^3

_cell_length_a           17.6597
_cell_length_b           13.2317
_cell_length_c           11.2684
_cell_angle_alpha        90.0000
_cell_angle_beta         164.6507
_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 0.49970 0.10491 0.63934
O O_11_1 0.50000 0.08919 0.50000
O O_11_2 0.36732 0.00000 0.50366
O O_12_1 0.33630 0.19636 0.36528
O O_12_2 0.21532 0.16205 -0.12448
Si Si2 0.50000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.808082

_iza_sc_FrameworkDensity = 17.217234

_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 0.499704 0.104907 0.639339
EDGE 1 0.500296 0.104907 0.360661
EDGE 1 0.499704 -0.104907 0.639339
EDGE 1 0.500000 0.249999 0.500000
EDGE 1 1.000000 0.250001 1.500000
ATOM 2 4 0.500000 0.249999 0.500000
EDGE 2 0.499704 0.104907 0.639339
EDGE 2 -0.000296 0.395093 -0.360661
EDGE 2 0.500296 0.104907 0.360661
EDGE 2 1.000296 0.395093 1.360661

#MMJT_TO_anneal_parms 17 17.659665750 13.231711562 11.268380945 2.873697373 0.499704392 0.104906910 0.639338915 0.249999363 0.089189892 0.367324151 0.503663482 0.336302835 0.196357045 0.365282210 0.215319966 0.162047037 -0.124479054 0.808081614
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 7 0
# 0 18 0
# 0 0 1
# 0 22 1

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12L_2_107485

CIF file

CGD file