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81L_2_7608

Structure Data

Name

81L_2_7608

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

9.982

UC volume (Å³)

801.423

avg. TD₁₀

270

Lattice Parameters

7.246

15.264

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77
VS T1	4.4.4.8.4.8

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_7608_2D_bgbmin.cif
# energy = 0.010708
#FD = 9.98 T-atoms/1000 Angstroms^3

_cell_length_a           7.2459
_cell_length_b           7.2459
_cell_length_c           15.2643
_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 0.29252 0.60535
O O_11_1 0.50000 0.00000 0.35458
O O_12_1 0.00004 0.30306 0.50000
O O_12_2 -0.18274 0.18276 0.36208
O O_12_3 0.18284 0.18281 0.36207
Si Si2 0.00005 0.29253 0.39465
O O_22_1 0.50000 0.00000 0.64542

_iza_sc_Energy_eV_TO2 = 0.010708

_iza_sc_FrameworkDensity = 9.982337

_iza_sc_avgTD10 = 269.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77 
1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8
4.4.4.8.4.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000004 0.292523 0.605348
EDGE 1 -0.000004 0.707477 0.605348
EDGE 1 0.000050 0.292526 0.394649
EDGE 1 0.292526 -0.000050 0.605351
EDGE 1 -0.292526 0.000050 0.605351
ATOM 2 4 0.000050 0.292526 0.394649
EDGE 2 -0.000050 0.707474 0.394649
EDGE 2 0.000004 0.292523 0.605348
EDGE 2 -0.292523 0.000004 0.394652
EDGE 2 0.292523 -0.000004 0.394652

#MMJT_TO_anneal_parms 19 7.245861051 15.264329774 0.000004473 0.292522926 0.605347924 0.000049573 0.292526153 0.394649273 0.354577844 0.000037920 0.303055355 0.499998733 -0.182735429 0.182763384 0.362075579 0.182842869 0.182812384 0.362074202 0.645422447 0.010707594
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 6 0
# 0 0 1
# 0 16 1
# 0 22 1
# 1 6 1

Viewer

81L_2_7608

CIF file

CGD file