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11L_2_24250

Structure Data

Name

11L_2_24250

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

13.784

UC volume (Å³)

580.390

avg. TD₁₀

Lattice Parameters

10.562

21.181

9.914

90.000

164.830

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_24250_1D_bgbmin.cif
# energy = 0.104374
#FD = 13.78 T-atoms/1000 Angstroms^3

_cell_length_a           10.5618
_cell_length_b           21.1815
_cell_length_c           9.9138
_cell_angle_alpha        90.0000
_cell_angle_beta         164.8297
_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 0.08373 0.00490 0.30879
O O_11_1 0.61507 0.01461 0.92635
O O_12_1 0.05169 0.05445 0.15344
O O_12_2 1.04380 -0.06587 1.20639
Si Si2 0.02087 0.10443 0.00024
O O_22_1 -0.47631 0.14552 -0.48908

_iza_sc_Energy_eV_TO2 = 0.104374

_iza_sc_FrameworkDensity = 13.783823

_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 0.083726 0.004903 0.308787
EDGE 1 1.083726 0.004903 1.308787
EDGE 1 0.020866 0.104425 0.000242
EDGE 1 -0.020866 -0.104425 -0.000242
EDGE 1 -0.916274 0.004903 -0.691213
ATOM 2 4 0.020866 0.104425 0.000242
EDGE 2 1.020866 0.104425 1.000242
EDGE 2 0.083726 0.004903 0.308787
EDGE 2 -0.083726 -0.004903 -0.308787
EDGE 2 -0.979134 0.104425 -0.999758

#MMJT_TO_anneal_parms 22 10.561837949 21.181481381 9.913779653 2.876821053 0.083725874 0.004902641 0.308787198 0.020865725 0.104425227 0.000241586 0.615071785 0.014613986 0.926346211 0.051694875 0.054448689 0.153439879 1.043803277 -0.065866115 1.206391445 -0.476309707 0.145515434 -0.489081599 0.104373860
# Graph Descriptor
# 11
# 2
# 0 0 
# 4
# 0 4 0
# 0 0 1
# 0 9 1
# 1 4 1

Viewer

11L_2_24250

CIF file

CGD file