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81L_2_4342

Structure Data

Name

81L_2_4342

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

15.009

UC volume (Å³)

533.006

avg. TD₁₀

298

Lattice Parameters

7.472

9.546

90.000

Topological Data

CS and VS

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

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_81L_2_4342_2D_bgbmin.cif
# energy = 0.763329
#FD = 15.01 T-atoms/1000 Angstroms^3

_cell_length_a           7.4722
_cell_length_b           7.4722
_cell_length_c           9.5463
_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 0.07660 0.15847 0.38368
O O_11_1 0.00000 0.00000 0.27456
O O_11_2 0.18641 0.07248 0.50534
O O_12_1 0.17038 0.35549 0.33723
Si Si2 0.50000 0.21270 0.53128
O O_22_1 0.00000 0.50000 0.53933
O O_22_2 0.33719 0.36369 0.56742

_iza_sc_Energy_eV_TO2 = 0.763329

_iza_sc_FrameworkDensity = 15.009079

_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 0.076604 0.158471 0.383680
EDGE 1 -0.076604 -0.158471 0.383680
EDGE 1 0.158471 -0.076604 0.616320
EDGE 1 0.212699 0.500001 0.468725
EDGE 1 -0.158471 0.076604 0.616320
ATOM 2 4 0.499999 0.212699 0.531275
EDGE 2 0.500001 -0.212699 0.531275
EDGE 2 0.212699 0.500001 0.468725
EDGE 2 0.841529 0.076604 0.616320
EDGE 2 0.787301 0.499999 0.468725

#MMJT_TO_anneal_parms 19 7.472222843 9.546326881 0.076603718 0.158471102 0.383680440 0.499999096 0.212698975 0.531275014 0.274560537 0.186410661 0.072481191 0.505343215 0.170384968 0.355489842 0.337229589 0.539332046 0.337186390 0.363690826 0.567415483 0.763328945
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 3 0
# 0 16 0
# 0 19 1
# 1 9 1
# 1 19 1

Viewer

81L_2_4342

CIF file

CGD file