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11L_2_23693

Structure Data

Name

11L_2_23693

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

13.398

UC volume (Å³)

597.086

avg. TD₁₀

Lattice Parameters

8.708

24.986

8.749

90.000

161.720

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_23693_1D_bgbmin.cif
# energy = 0.096573
#FD = 13.40 T-atoms/1000 Angstroms^3

_cell_length_a           8.7078
_cell_length_b           24.9859
_cell_length_c           8.7492
_cell_angle_alpha        90.0000
_cell_angle_beta         161.7198
_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 0.51037 0.18537 0.44493
O O_11_1 1.05636 0.16566 0.90686
O O_11_2 0.50759 0.25000 0.44728
O O_12_1 0.41399 0.16321 0.52534
Si Si2 0.31731 0.18536 0.60546
O O_22_1 -0.22870 0.16563 0.14346
O O_22_2 0.32090 0.25000 0.60390

_iza_sc_Energy_eV_TO2 = 0.096573

_iza_sc_FrameworkDensity = 13.398346

_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 0.510374 0.185367 0.444926
EDGE 1 1.510374 0.185367 1.444926
EDGE 1 0.510374 0.314633 0.444926
EDGE 1 0.317308 0.185358 0.605464
EDGE 1 -0.489626 0.185367 -0.555074
ATOM 2 4 0.317308 0.185358 0.605464
EDGE 2 1.317308 0.185358 1.605464
EDGE 2 0.317308 0.314642 0.605464
EDGE 2 0.510374 0.185367 0.444926
EDGE 2 -0.682692 0.185358 -0.394536

#MMJT_TO_anneal_parms 23 8.707813103 24.985889521 8.749247739 2.822543707 0.510373619 0.185366984 0.444925798 0.317307594 0.185357651 0.605463946 1.056364541 0.165659123 0.906857716 0.507593670 0.447283086 0.413987279 0.163211392 0.525341294 -0.228699888 0.165628958 0.143463469 0.320898667 0.603900810 0.096572621
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 4 0
# 0 18 0
# 0 0 1
# 1 4 1
# 1 18 1

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11L_2_23693

CIF file

CGD file