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11L_2_24273

Structure Data

Name

11L_2_24273

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

15.649

UC volume (Å³)

511.229

avg. TD₁₀

Lattice Parameters

9.855

19.423

9.469

90.000

163.616

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_24273_1D_bgbmin.cif
# energy = 0.101104
#FD = 15.65 T-atoms/1000 Angstroms^3

_cell_length_a           9.8550
_cell_length_b           19.4226
_cell_length_c           9.4689
_cell_angle_alpha        90.0000
_cell_angle_beta         163.6164
_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 0.00915 0.07206 0.32839
O O_11_1 0.51032 0.10764 0.77301
O O_12_1 0.00779 0.07500 0.49692
O O_12_2 1.00303 -0.00801 0.27389
Si Si2 0.00566 0.08393 0.66375
O O_22_1 -0.49483 0.12308 0.20894

_iza_sc_Energy_eV_TO2 = 0.101104

_iza_sc_FrameworkDensity = 15.648534

_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 0.009146 0.072063 0.328387
EDGE 1 1.009146 0.072063 1.328387
EDGE 1 0.005662 0.083934 0.663751
EDGE 1 -0.005662 -0.083934 0.336249
EDGE 1 -0.990854 0.072063 -0.671613
ATOM 2 4 0.005662 0.083934 0.663751
EDGE 2 1.005662 0.083934 1.663751
EDGE 2 0.009146 0.072063 0.328387
EDGE 2 -0.009146 -0.072063 0.671613
EDGE 2 -0.994338 0.083934 -0.336249

#MMJT_TO_anneal_parms 22 9.854978937 19.422600806 9.468919222 2.855644372 0.009146168 0.072062879 0.328386754 0.005662360 0.083934037 0.663750906 0.510317072 0.107639279 0.773010782 0.007786195 0.075001097 0.496922533 1.003034746 -0.008006853 0.273885502 -0.494831214 0.123080969 0.208936454 0.101104012
# Graph Descriptor
# 11
# 2
# 0 0 
# 4
# 0 4 0
# 0 0 1
# 0 10 1
# 1 4 1

Viewer

11L_2_24273

CIF file

CGD file