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83L_2_100

Structure Data

Name

83L_2_100

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.49

FD (T/1000 Å³)

14.552

UC volume (Å³)

1099.512

avg. TD₁₀

295

Lattice Parameters

7.025

22.282

90.000

Topological Data

CS and VS

CS T1	1 4 10 17 22 27 32 37 43 48 53 59 64 69 75 80
VS T1	4.4.5.5_{2}.5.8

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_83L_2_100_2D_bgbmin.cif
# energy = 0.489775
#FD = 14.55 T-atoms/1000 Angstroms^3

_cell_length_a           7.0247
_cell_length_b           7.0247
_cell_length_c           22.2815
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m'
_symmetry_Int_Tables_number 83

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04559 0.31748 0.15348
O O_11_1 0.50000 0.00000 0.10889
O O_11_2 0.20941 0.15879 0.14407
O O_12_1 0.14096 0.40449 0.21693
Si Si2 0.19257 0.47048 0.28587
O O_22_1 0.50000 0.00000 0.32480
O O_22_2 0.29935 0.66832 0.30242

_iza_sc_Energy_eV_TO2 = 0.489775

_iza_sc_FrameworkDensity = 14.552049

_iza_sc_avgTD10 = 294.000

loop_
_iza_sc_CoordinationSequence
1 4 10 17 22 27 32 37 43 48 53 59 64 69 75 80 
1 4 10 17 22 27 32 37 43 48 53 59 64 69 75 80

loop_
_iza_sc_VertexSymbols
4.4.5.5_{2}.5.8
4.4.5.5_{2}.5.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.045590 0.317480 0.153477
EDGE 1 -0.045590 0.682520 0.153477
EDGE 1 -0.317480 0.045590 0.153477
EDGE 1 0.192575 0.470480 0.285875
EDGE 1 0.317480 -0.045590 0.153477
ATOM 2 4 0.192575 0.470480 0.285875
EDGE 2 -0.192575 0.529520 0.285875
EDGE 2 0.529520 0.192575 0.285875
EDGE 2 0.045590 0.317480 0.153477
EDGE 2 0.470480 0.807425 0.285875

#MMJT_TO_anneal_parms 19 7.024663492 22.281519232 0.045590497 0.317480407 0.153477234 0.192574981 0.470479990 0.285874569 0.108887206 0.209406382 0.158790971 0.144071757 0.140961144 0.404494048 0.216926871 0.324796600 0.299351934 0.668316259 0.302415852 0.489775334
# Graph Descriptor
# 83
# 2
# 0 0 
# 5
# 0 2 0
# 0 5 0
# 0 0 1
# 1 2 1
# 1 6 1

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83L_2_100

CIF file

CGD file