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13L_2_71949

Structure Data

Name

13L_2_71949

Type Code

n/a

Spacegroup

P 2/c

Energy (eV/TO₂)

0.80

FD (T/1000 Å³)

3.002

UC volume (Å³)

2664.909

avg. TD₁₀

218

Lattice Parameters

39.803

7.405

9.104

90.000

96.679

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 15 20 24 27 32 35 39 44 47 51 55 59
VS T1	3.6.4.6.0.0
CS T2	1 4 7 12 17 19 23 28 31 36 40 42 47 52 55 59
VS T2	3.4.3.6.0.0

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_71949_2D_bgbmin.cif
# energy = 0.797362
#FD = 3.00 T-atoms/1000 Angstroms^3

_cell_length_a           39.8034
_cell_length_b           7.4046
_cell_length_c           9.1037
_cell_angle_alpha        90.0000
_cell_angle_beta         96.6788
_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 0.02638 0.03451 0.12537
O O_11_1 0.00000 0.07255 0.25000
O O_11_2 0.00000 1.00000 0.50000
O O_12_1 -0.03503 -0.17771 0.41121
O O_12_2 0.03384 0.79826 0.51471
Si Si2 0.00000 0.69595 0.42319
O O_22_1 0.00000 0.65633 0.25000
O O_22_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.797362

_iza_sc_FrameworkDensity = 3.001979

_iza_sc_avgTD10 = 217.500

loop_
_iza_sc_CoordinationSequence
1 4 7 12 17 19 23 28 31 36 40 42 47 52 55 59 
1 4 8 12 15 20 24 27 32 35 39 44 47 51 55 59

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.026382 0.034507 0.125365
EDGE 1 -0.026382 0.034507 0.374635
EDGE 1 -0.026382 -0.034507 -0.125365
EDGE 1 -0.000000 -0.304046 0.076811
EDGE 1 0.000000 0.304046 -0.076811
ATOM 2 4 0.000000 0.695954 0.423189
EDGE 2 -0.000000 0.695954 0.076811
EDGE 2 -0.000000 0.304046 0.576811
EDGE 2 -0.026382 1.034507 0.374635
EDGE 2 0.026382 0.965493 0.625365

#MMJT_TO_anneal_parms 18 39.803354237 7.404608917 9.103697548 1.687363926 0.026381520 0.034507460 0.125365124 0.000000001 0.695954147 0.423189222 0.072546298 -0.035026422 -0.177707667 0.411211107 0.033838028 0.798257836 0.514713497 0.656334289 0.797361709
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 9 0
# 0 5 1
# 0 24 1
# 1 3 1
# 1 12 1

Viewer

13L_2_71949

CIF file

CGD file