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11L_2_11452

Structure Data

Name

11L_2_11452

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

14.454

UC volume (Å³)

553.461

avg. TD₁₀

Lattice Parameters

10.158

19.977

2.780

90.000

78.824

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_11452_1D_bgbmin.cif
# energy = 0.109656
#FD = 14.45 T-atoms/1000 Angstroms^3

_cell_length_a           10.1584
_cell_length_b           19.9771
_cell_length_c           2.7800
_cell_angle_alpha        90.0000
_cell_angle_beta         78.8238
_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 0.22230 0.00543 0.84254
O O_11_1 0.30884 -0.00159 1.28130
O O_12_1 0.14953 0.07801 0.89413
O O_12_2 1.10799 -0.05150 0.92359
Si Si2 0.00090 0.11101 0.99953
O O_22_1 -0.01711 0.15381 0.51235

_iza_sc_Energy_eV_TO2 = 0.109656

_iza_sc_FrameworkDensity = 14.454309

_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 0.222305 0.005432 0.842536
EDGE 1 0.222305 0.005432 1.842536
EDGE 1 0.000901 0.111010 0.999529
EDGE 1 -0.000901 -0.111010 1.000471
EDGE 1 0.222305 0.005432 -0.157464
ATOM 2 4 0.000901 0.111010 0.999529
EDGE 2 0.000901 0.111010 1.999529
EDGE 2 0.222305 0.005432 0.842536
EDGE 2 -0.222305 -0.005432 1.157464
EDGE 2 0.000901 0.111010 -0.000471

#MMJT_TO_anneal_parms 22 10.158433308 19.977077886 2.780028144 1.375734137 0.222304620 0.005431842 0.842535613 0.000901309 0.111010493 0.999528792 0.308841344 -0.001588180 1.281297061 0.149533646 0.078005411 0.894133444 1.107989503 -0.051504414 0.923591094 -0.017114195 0.153814532 0.512348741 0.109655852
# Graph Descriptor
# 11
# 2
# 0 0 
# 4
# 0 1 0
# 0 0 1
# 0 11 1
# 1 1 1

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11L_2_11452

CIF file

CGD file