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81L_2_9517

Structure Data

Name

81L_2_9517

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.58

FD (T/1000 Å³)

14.587

UC volume (Å³)

548.447

avg. TD₁₀

335

Lattice Parameters

6.121

14.640

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 20 28 36 44 52 60 68 76 84 92 100 108
VS T1	4.4.4.8.4.0

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_9517_2D_bgbmin.cif
# energy = 0.577825
#FD = 14.59 T-atoms/1000 Angstroms^3

_cell_length_a           6.1207
_cell_length_b           6.1207
_cell_length_c           14.6397
_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 0.24623 0.25812 0.39155
O O_12_1 0.27971 0.28288 0.50002
O O_12_2 -0.00230 0.29446 0.64891
O O_12_3 0.29316 0.50181 0.33979
O O_12_4 0.25243 0.00085 0.61838
Si Si2 0.25446 0.24781 0.60844

_iza_sc_Energy_eV_TO2 = 0.577825

_iza_sc_FrameworkDensity = 14.586748

_iza_sc_avgTD10 = 334.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 20 28 36 44 52 60 68 76 84 92 100 108 
1 4 8 13 20 28 36 44 52 60 68 76 84 92 100 108

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.0
4.4.4.8.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.246230 0.258123 0.391552
EDGE 1 0.254455 0.247814 0.608436
EDGE 1 0.247814 -0.254455 0.391564
EDGE 1 0.247814 0.745545 0.391564
EDGE 1 -0.247814 0.254455 0.391564
ATOM 2 4 0.254455 0.247814 0.608436
EDGE 2 0.246230 0.258123 0.391552
EDGE 2 -0.258123 0.246230 0.608448
EDGE 2 0.741877 0.246230 0.608448
EDGE 2 0.258123 -0.246230 0.608448

#MMJT_TO_anneal_parms 20 6.120687813 14.639662230 0.246230229 0.258123009 0.391552233 0.254455160 0.247813662 0.608435742 0.279709379 0.282880877 0.500019832 -0.002304197 0.294460842 0.648909976 0.293161552 0.501806921 0.339790823 0.252426465 0.000845910 0.618380707 0.577825420
# Graph Descriptor
# 81
# 2
# 0 0 
# 4
# 0 0 1
# 0 16 1
# 0 19 1
# 0 22 1

Viewer

81L_2_9517

CIF file

CGD file