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11L_2_11524

Structure Data

Name

11L_2_11524

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

16.279

UC volume (Å³)

491.417

avg. TD₁₀

Lattice Parameters

9.478

19.520

2.780

90.000

72.832

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_11L_2_11524_1D_bgbmin.cif
# energy = 0.100711
#FD = 16.28 T-atoms/1000 Angstroms^3

_cell_length_a           9.4783
_cell_length_b           19.5202
_cell_length_c           2.7799
_cell_angle_alpha        90.0000
_cell_angle_beta         72.8324
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.65771 0.08668 0.34162
O O_11_1 0.70237 0.12637 0.79668
O O_12_1 0.48174 0.07491 0.51866
O O_12_2 0.73791 0.01244 0.26068
Si Si2 0.30460 0.06822 0.69664
O O_22_1 0.24193 0.10227 0.25972

_iza_sc_Energy_eV_TO2 = 0.100711

_iza_sc_FrameworkDensity = 16.279291

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.657706 0.086683 0.341618
EDGE 1 0.657706 0.086683 1.341618
EDGE 1 0.304596 0.068220 0.696640
EDGE 1 0.695404 -0.068220 0.303360
EDGE 1 0.657706 0.086683 -0.658382
ATOM 2 4 0.304596 0.068220 0.696640
EDGE 2 0.304596 0.068220 1.696640
EDGE 2 0.657706 0.086683 0.341618
EDGE 2 0.342294 -0.086683 0.658382
EDGE 2 0.304596 0.068220 -0.303360

#MMJT_TO_anneal_parms 22 9.478287323 19.520179501 2.779936689 1.271165407 0.657706187 0.086682532 0.341617795 0.304596195 0.068219595 0.696640412 0.702372911 0.126366085 0.796676700 0.481739286 0.074914529 0.518655840 0.737912336 0.012436028 0.260683257 0.241925436 0.102271861 0.259722729 0.100711317
# Graph Descriptor
# 11
# 2
# 0 0 
# 4
# 0 1 0
# 0 0 1
# 0 13 1
# 1 1 1

Viewer

11L_2_11524

CIF file

CGD file