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2L_2_443230

Structure Data

Name

2L_2_443230

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.65

FD (T/1000 Å³)

13.569

UC volume (Å³)

294.783

avg. TD₁₀

216

Lattice Parameters

17.187

10.197

9.110

137.120

163.852

41.809

Topological Data

CS and VS

CS T1	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T2	3.4.3.6.0.0

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_2L_2_443230_2D_bgbmin.cif
# energy = 0.649160
#FD = 13.57 T-atoms/1000 Angstroms^3

_cell_length_a           17.1866
_cell_length_b           10.1966
_cell_length_c           9.1099
_cell_angle_alpha        137.1196
_cell_angle_beta         163.8518
_cell_angle_gamma        41.8093
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21251 0.09943 0.88837
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.35758 -0.13255 0.93037
O O_12_2 0.07894 0.76123 -0.40759
O O_12_3 0.37570 0.20712 1.39218
Si Si2 0.38180 0.73046 0.01626
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.649160

_iza_sc_FrameworkDensity = 13.569331

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65 
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.212510 0.099426 0.888368
EDGE 1 -0.212510 -0.099426 0.111632
EDGE 1 0.381796 -0.269535 1.016257
EDGE 1 -0.381796 0.269535 -0.016257
EDGE 1 0.618204 0.269535 1.983743
ATOM 2 4 0.381796 0.730465 0.016257
EDGE 2 0.618204 0.269535 -0.016257
EDGE 2 0.212510 1.099426 -0.111632
EDGE 2 -0.212510 0.900574 -0.888368
EDGE 2 0.787490 0.900574 1.111632

#MMJT_TO_anneal_parms 21 17.186611441 10.196603256 9.109867978 2.393189123 2.859752799 0.729709206 0.212510267 0.099425669 0.888367642 0.381795789 0.730464909 0.016257169 0.357579083 -0.132551785 0.930369534 0.078943443 0.761226219 -0.407589908 0.375695673 0.207118424 1.392183796 0.649159867
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 7 1
# 0 12 1
# 0 23 1
# 1 21 1

Viewer

2L_2_443230

CIF file

CGD file