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11L_2_24357

Structure Data

Name

11L_2_24357

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

14.737

UC volume (Å³)

542.863

avg. TD₁₀

Lattice Parameters

9.218

21.294

9.355

90.000

162.805

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_24357_1D_bgbmin.cif
# energy = 0.100802
#FD = 14.74 T-atoms/1000 Angstroms^3

_cell_length_a           9.2178
_cell_length_b           21.2944
_cell_length_c           9.3555
_cell_angle_alpha        90.0000
_cell_angle_beta         162.8054
_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 0.61916 0.07212 0.44512
O O_11_1 1.15435 0.10638 0.92790
O O_12_1 0.50299 0.06897 0.50431
O O_12_2 0.65776 0.00096 0.42101
Si Si2 0.38583 0.07068 0.56273
O O_22_1 -0.14979 0.10451 0.08111

_iza_sc_Energy_eV_TO2 = 0.100802

_iza_sc_FrameworkDensity = 14.736716

_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 0.619156 0.072121 0.445123
EDGE 1 1.619156 0.072121 1.445123
EDGE 1 0.385829 0.070677 0.562730
EDGE 1 0.614171 -0.070677 0.437270
EDGE 1 -0.380844 0.072121 -0.554877
ATOM 2 4 0.385829 0.070677 0.562730
EDGE 2 1.385829 0.070677 1.562730
EDGE 2 0.619156 0.072121 0.445123
EDGE 2 0.380844 -0.072121 0.554877
EDGE 2 -0.614171 0.070677 -0.437270

#MMJT_TO_anneal_parms 22 9.217785824 21.294384531 9.355498891 2.841490464 0.619155729 0.072121165 0.445123248 0.385828522 0.070676599 0.562729566 1.154351783 0.106384158 0.927904636 0.502989055 0.068974450 0.504309238 0.657757409 0.000960810 0.421007879 -0.149794957 0.104510605 0.081112403 0.100802180
# Graph Descriptor
# 11
# 2
# 0 0 
# 4
# 0 4 0
# 0 0 1
# 0 13 1
# 1 4 1

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11L_2_24357

CIF file

CGD file