Viewer

12L_2_127737

Structure Data

Name

12L_2_127737

Type Code

sql

Spacegroup

C 2/m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

8.548

UC volume (Å³)

1403.861

avg. TD₁₀

222

Lattice Parameters

5.160

33.521

8.215

90.000

81.100

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_127737_2D_bgbmin.cif
# energy = 0.999009
#FD = 8.55 T-atoms/1000 Angstroms^3

_cell_length_a           5.1603
_cell_length_b           33.5211
_cell_length_c           8.2147
_cell_angle_alpha        90.0000
_cell_angle_beta         81.1000
_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 0.24312 0.23257 0.31264
O O_11_1 0.25000 0.25000 0.50000
O O_11_2 0.43833 0.26986 0.26807
O O_12_1 0.43287 0.20086 0.18456
Si Si2 0.50000 0.22195 1.00000
O O_22_1 0.25000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.999009

_iza_sc_FrameworkDensity = 8.547921

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.243121 0.232567 0.312637
EDGE 1 0.256879 0.267433 0.687363
EDGE 1 0.743121 0.267433 0.312637
EDGE 1 0.500000 0.221946 0.000000
EDGE 1 -0.256879 0.267433 0.312637
ATOM 2 4 0.500000 0.221946 1.000000
EDGE 2 0.000000 0.278054 1.000000
EDGE 2 0.243121 0.232567 1.312637
EDGE 2 1.000000 0.278054 1.000000
EDGE 2 0.756879 0.232567 0.687363

#MMJT_TO_anneal_parms 14 5.160283012 33.521091989 8.214662742 1.415462718 0.243121269 0.232566832 0.312636789 0.221946380 0.438333351 0.269859585 0.268071440 0.432868099 0.200858601 0.184561194 0.999008863
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 16 0
# 0 21 0
# 0 2 1
# 1 17 1

Viewer

12L_2_127737

CIF file

CGD file