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12L_2_126319

Structure Data

Name

12L_2_126319

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

17.194

UC volume (Å³)

697.934

avg. TD₁₀

222

Lattice Parameters

7.270

13.409

12.650

90.000

145.532

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_126319_2D_bgbmin.cif
# energy = 0.756773
#FD = 17.19 T-atoms/1000 Angstroms^3

_cell_length_a           7.2704
_cell_length_b           13.4086
_cell_length_c           12.6503
_cell_angle_alpha        90.0000
_cell_angle_beta         145.5323
_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 0.48019 0.10639 0.86762
O O_11_1 0.50000 0.08858 1.00000
O O_11_2 0.34838 0.00000 0.75161
O O_12_1 0.26038 0.19368 0.79859
O O_12_2 0.21002 0.16360 0.03906
Si Si2 0.50000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.756773

_iza_sc_FrameworkDensity = 17.193766

_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 0.480188 0.106393 0.867615
EDGE 1 0.519812 0.106393 1.132385
EDGE 1 0.480188 -0.106393 0.867615
EDGE 1 0.500000 0.249997 1.000000
EDGE 1 1.000000 0.250003 1.000000
ATOM 2 4 0.500000 0.249997 1.000000
EDGE 2 0.480188 0.106393 0.867615
EDGE 2 -0.019812 0.393607 0.867615
EDGE 2 0.519812 0.106393 1.132385
EDGE 2 1.019812 0.393607 1.132385

#MMJT_TO_anneal_parms 17 7.270367550 13.408574195 12.650278762 2.540018434 0.480187853 0.106393188 0.867615305 0.249997307 0.088580725 0.348377443 0.751613492 0.260381169 0.193683269 0.798593890 0.210018899 0.163599355 0.039056151 0.756772832
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 8 0
# 0 18 0
# 0 0 1
# 0 21 1

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12L_2_126319

CIF file

CGD file