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81L_2_4093

Structure Data

Name

81L_2_4093

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

11.509

UC volume (Å³)

695.075

avg. TD₁₀

298

Lattice Parameters

7.370

12.798

90.000

Topological Data

CS and VS

CS T1	1 4 11 17 21 28 34 38 47 51 55 64 68 72 83 85
VS T1	4.5.5.5.0.0
CS T2	1 4 6 11 21 28 29 40 41 47 58 60 62 80 72 81
VS T2	3.5.3.5.3.0

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_81L_2_4093_2D_bgbmin.cif
# energy = 0.789395
#FD = 11.51 T-atoms/1000 Angstroms^3

_cell_length_a           7.3695
_cell_length_b           7.3695
_cell_length_c           12.7984
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4'
_symmetry_Int_Tables_number 81

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.17372 0.08729
O O_11_1 0.00000 0.00000 0.16742
O O_11_2 0.09120 0.16390 -0.02642
O O_12_1 0.35255 0.12453 0.88384
Si Si2 0.46329 0.20657 0.98560
O O_22_1 0.00000 0.50000 -0.04451
O O_22_2 0.33574 0.35876 1.05178

_iza_sc_Energy_eV_TO2 = 0.789395

_iza_sc_FrameworkDensity = 11.509423

_iza_sc_avgTD10 = 296.500

loop_
_iza_sc_CoordinationSequence
1 4 6 11 21 28 29 40 41 47 58 60 62 80 72 81 
1 4 11 17 21 28 34 38 47 51 55 64 68 72 83 85

loop_
_iza_sc_VertexSymbols
3.5.3.5.3.0
4.5.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000002 0.173722 0.087293
EDGE 1 -0.000002 -0.173722 0.087293
EDGE 1 0.173722 -0.000002 -0.087293
EDGE 1 -0.206570 0.463290 0.014403
EDGE 1 -0.173722 0.000002 -0.087293
ATOM 2 4 0.463290 0.206570 0.985597
EDGE 2 0.536710 -0.206570 0.985597
EDGE 2 0.206570 0.536710 1.014403
EDGE 2 0.173722 -0.000002 0.912707
EDGE 2 0.793430 0.463290 1.014403

#MMJT_TO_anneal_parms 19 7.369546156 12.798377930 0.000001876 0.173721767 0.087292616 0.463289582 0.206569617 0.985597388 0.167424807 0.091204903 0.163898690 -0.026417875 0.352554222 0.124527439 0.883841088 -0.044514277 0.335739145 0.358762957 1.051779808 0.789395277
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 3 0
# 0 15 0
# 0 22 1
# 1 9 1
# 1 20 1

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81L_2_4093

CIF file

CGD file