Viewer

12L_2_28186

Structure Data

Name

12L_2_28186

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

11.730

UC volume (Å³)

1364.044

avg. TD₁₀

234

Lattice Parameters

12.205

26.965

5.035

90.000

55.395

90.000

Topological Data

CS and VS

CS T1	1 4 9 12 17 22 24 30 35 36 43 48 48 56 61 60
VS T1	3.5.5.5.0.0
CS T2	1 4 8 14 16 20 28 28 32 42 40 44 56 52 56 70
VS T2	3.5.3.5.0.0

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_12L_2_28186_2D_bgbmin.cif
# energy = 0.999713
#FD = 11.73 T-atoms/1000 Angstroms^3

_cell_length_a           12.2050
_cell_length_b           26.9655
_cell_length_c           5.0354
_cell_angle_alpha        90.0000
_cell_angle_beta         55.3955
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04766 0.16409 0.21015
O O_11_1 0.00000 0.13585 1.00000
O O_11_2 0.00000 0.12691 0.50000
O O_12_1 0.20620 0.16767 0.14255
O O_12_2 0.03662 0.21723 0.68065
Si Si2 0.18520 0.22129 0.33897
O O_22_1 0.25000 0.25000 1.00000
O O_22_2 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.999713

_iza_sc_FrameworkDensity = 11.729886

_iza_sc_avgTD10 = 233.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 16 20 28 28 32 42 40 44 56 52 56 70 
1 4 9 12 17 22 24 30 35 36 43 48 48 56 61 60

loop_
_iza_sc_VertexSymbols
3.5.3.5.0.0
3.5.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.047661 0.164087 0.210148
EDGE 1 -0.047661 0.164087 -0.210148
EDGE 1 -0.047661 0.164087 0.789852
EDGE 1 0.185202 0.221293 0.338970
EDGE 1 -0.185202 0.221293 0.661030
ATOM 2 4 0.185202 0.221293 0.338970
EDGE 2 0.314798 0.278707 -0.338970
EDGE 2 0.314798 0.278707 0.661030
EDGE 2 0.047661 0.164087 0.210148
EDGE 2 -0.047661 0.164087 0.789852

#MMJT_TO_anneal_parms 18 12.205022693 26.965533357 5.035356750 0.966834092 0.047661379 0.164086792 0.210147609 0.185202439 0.221293200 0.338969924 0.135853775 0.126912455 0.206203775 0.167674328 0.142553348 0.036623170 0.217230701 0.680650333 0.999713337
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 4 0
# 0 0 1
# 0 4 1
# 1 15 1
# 1 16 1

Viewer

12L_2_28186

CIF file

CGD file