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10L_2_96

Structure Data

Name

10L_2_96

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

17.048

UC volume (Å³)

469.247

avg. TD₁₀

137

Lattice Parameters

12.735

13.260

2.779

90.000

90.070

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16
VS T1	4.4.4.4.8.0

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_10L_2_96_1D_bgbmin.cif
# energy = 0.093420
#FD = 17.05 T-atoms/1000 Angstroms^3

_cell_length_a           12.7346
_cell_length_b           13.2600
_cell_length_c           2.7789
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0698
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12365 0.31433 0.00002
O O_11_1 0.17547 0.35763 0.50029
O O_11_2 0.00000 0.34251 1.00000
O O_12_1 0.13571 0.19256 0.99978
Si Si2 0.23300 0.11363 0.99959
O O_22_1 0.29963 0.12960 0.49981
O O_22_2 0.18592 0.00000 0.99826

_iza_sc_Energy_eV_TO2 = 0.093420

_iza_sc_FrameworkDensity = 17.048491

_iza_sc_avgTD10 = 136.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16 
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16

loop_
_iza_sc_VertexSymbols
4.4.4.4.8.0
4.4.4.4.8.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.123651 0.314328 0.000018
EDGE 1 0.123651 0.314328 1.000018
EDGE 1 -0.123651 0.314328 -0.000018
EDGE 1 0.233002 0.113634 -0.000411
EDGE 1 0.123651 0.314328 -0.999982
ATOM 2 4 0.233002 0.113634 0.999589
EDGE 2 0.233002 0.113634 1.999589
EDGE 2 0.233002 -0.113634 0.999589
EDGE 2 0.123651 0.314328 1.000018
EDGE 2 0.233002 0.113634 -0.000411

#MMJT_TO_anneal_parms 22 12.734610842 13.259965287 2.778921573 1.572014266 0.123650648 0.314328024 0.000018416 0.233001945 0.113634477 0.999588621 0.175474349 0.357625693 0.500293591 0.342505246 0.135710411 0.192558183 0.999782709 0.299634863 0.129595056 0.499813372 0.185922522 0.998261422 0.093419642
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 1 0
# 0 3 0
# 0 2 1
# 1 1 1
# 1 21 1

Viewer

10L_2_96

CIF file

CGD file