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11L_2_25791

Structure Data

Name

11L_2_25791

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

10.868

UC volume (Å³)

736.114

avg. TD₁₀

Lattice Parameters

12.589

28.242

10.922

90.000

169.073

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_25791_1D_bgbmin.cif
# energy = 0.118908
#FD = 10.87 T-atoms/1000 Angstroms^3

_cell_length_a           12.5893
_cell_length_b           28.2422
_cell_length_c           10.9225
_cell_angle_alpha        90.0000
_cell_angle_beta         169.0735
_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 0.48373 0.07929 0.97241
O O_11_1 0.98379 0.11021 1.47230
O O_12_1 -0.22841 0.04625 1.40045
O O_12_2 1.18799 0.04636 0.53546
Si Si2 0.00007 0.00292 0.74064
O O_22_1 -0.31636 0.00569 0.51619

_iza_sc_Energy_eV_TO2 = 0.118908

_iza_sc_FrameworkDensity = 10.867820

_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 0.483727 0.079287 0.972412
EDGE 1 1.483727 0.079287 1.972412
EDGE 1 1.000065 0.002916 1.740644
EDGE 1 -0.000065 -0.002916 0.259356
EDGE 1 -0.516273 0.079287 -0.027588
ATOM 2 4 0.000065 0.002916 0.740644
EDGE 2 1.000065 0.002916 1.740644
EDGE 2 -0.516273 0.079287 -0.027588
EDGE 2 -0.483727 -0.079287 0.027588
EDGE 2 -0.999935 0.002916 -0.259356

#MMJT_TO_anneal_parms 22 12.589291926 28.242174987 10.922545021 2.950888628 0.483727421 0.079286760 0.972411656 0.000065361 0.002915740 0.740643876 0.983793293 0.110205198 1.472300354 -0.228405662 0.046249927 1.400452669 1.187994341 0.046357893 0.535456145 -0.316360189 0.005690393 0.516194861 0.118907573
# Graph Descriptor
# 11
# 2
# 0 0 
# 4
# 0 4 0
# 0 4 1
# 0 10 1
# 1 4 1

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11L_2_25791

CIF file

CGD file