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13L_2_315925

Structure Data

Name

13L_2_315925

Type Code

dhb

Spacegroup

P 2/c

Energy (eV/TO₂)

0.49

FD (T/1000 Å³)

8.096

UC volume (Å³)

988.160

avg. TD₁₀

246

Lattice Parameters

39.391

5.061

5.039

90.000

100.400

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 18 20 30 30 32 46 42 44 62 54 56 78
VS T1	3.3.5.5.0.0
CS T2	1 4 10 12 18 24 24 32 38 36 46 52 48 60 66 60
VS T2	3.5.5.5.0.0

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_13L_2_315925_2D_bgbmin.cif
# energy = 0.486963
#FD = 8.10 T-atoms/1000 Angstroms^3

_cell_length_a           39.3910
_cell_length_b           5.0613
_cell_length_c           5.0392
_cell_angle_alpha        90.0000
_cell_angle_beta         100.3995
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29369 0.13268 0.32041
O O_11_1 0.27697 -0.08942 0.50390
O O_12_1 0.33186 0.11679 0.25678
O O_12_2 0.29833 0.41977 0.47687
Si Si2 0.33527 0.42039 0.10694
O O_22_1 0.35597 0.40198 -0.14520

_iza_sc_Energy_eV_TO2 = 0.486963

_iza_sc_FrameworkDensity = 8.095805

_iza_sc_avgTD10 = 245.000

loop_
_iza_sc_CoordinationSequence
1 4 10 12 18 24 24 32 38 36 46 52 48 60 66 60 
1 4 8 14 18 20 30 30 32 46 42 44 62 54 56 78

loop_
_iza_sc_VertexSymbols
3.5.5.5.0.0
3.3.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.293694 0.132684 0.320413
EDGE 1 0.293694 -0.132684 0.820413
EDGE 1 0.335272 0.420386 0.106937
EDGE 1 0.335272 0.579614 0.606937
EDGE 1 0.293694 -0.132684 -0.179587
ATOM 2 4 0.335272 0.420386 0.106937
EDGE 2 0.335272 0.579614 0.606937
EDGE 2 0.293694 0.132684 0.320413
EDGE 2 0.293694 0.867316 -0.179587
EDGE 2 0.335272 0.579614 -0.393063

#MMJT_TO_anneal_parms 22 39.391000144 5.061343507 5.039187073 1.752301403 0.293693649 0.132684315 0.320412513 0.335271634 0.420385539 0.106937271 0.276972616 -0.089424271 0.503897999 0.331863396 0.116790465 0.256781150 0.298334036 0.419772613 0.476872278 0.355970861 0.401977300 -0.145198616 0.486963253
# Graph Descriptor
# 13
# 2
# 0 0 
# 4
# 0 21 0
# 0 0 1
# 0 23 1
# 1 23 1

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13L_2_315925

CIF file

CGD file