Viewer

10L_2_12181

Structure Data

Name

10L_2_12181

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

9.792

UC volume (Å³)

408.494

avg. TD₁₀

Lattice Parameters

12.735

11.533

2.784

90.000

87.582

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_10L_2_12181_1D_bgbmin.cif
# energy = 0.128399
#FD = 9.79 T-atoms/1000 Angstroms^3

_cell_length_a           12.7348
_cell_length_b           11.5326
_cell_length_c           2.7839
_cell_angle_alpha        90.0000
_cell_angle_beta         87.5817
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.30522 0.50000
O O_11_1 0.50000 0.22943 1.00000
O O_12_1 0.39632 0.38562 0.52000
Si Si2 0.32346 0.50000 0.53406
O O_22_1 0.25476 0.50000 1.04732

_iza_sc_Energy_eV_TO2 = 0.128399

_iza_sc_FrameworkDensity = 9.791951

_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 0.500000 0.305221 0.500000
EDGE 1 0.500000 0.305221 1.500000
EDGE 1 0.323462 0.500000 0.534056
EDGE 1 0.500000 0.305221 -0.500000
EDGE 1 0.676538 0.500000 0.465944
ATOM 2 4 0.323462 0.500000 0.534056
EDGE 2 0.323462 0.500000 1.534056
EDGE 2 0.500000 0.305221 0.500000
EDGE 2 0.323462 0.500000 -0.465944
EDGE 2 0.500000 0.694779 0.500000

#MMJT_TO_anneal_parms 13 12.734797462 11.532579668 2.783935887 1.528588681 0.305220830 0.323461907 0.534055931 0.229427134 0.396324297 0.385616355 0.520004679 0.254757439 1.047315398 0.128399248
# Graph Descriptor
# 10
# 2
# 5 20 
# 3
# 0 1 0
# 0 0 1
# 1 1 1

Viewer

10L_2_12181

CIF file

CGD file