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2L_2_412206

Structure Data

Name

2L_2_412206

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

9.133

UC volume (Å³)

437.955

avg. TD₁₀

216

Lattice Parameters

20.590

9.969

7.169

28.600

137.453

140.729

Topological Data

CS and VS

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

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_412206_2D_bgbmin.cif
# energy = 0.672368
#FD = 9.13 T-atoms/1000 Angstroms^3

_cell_length_a           20.5904
_cell_length_b           9.9694
_cell_length_c           7.1692
_cell_angle_alpha        28.6002
_cell_angle_beta         137.4529
_cell_angle_gamma        140.7290
_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 0.08838 0.22144 0.03041
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.11094 0.42601 0.63714
O O_12_2 -0.10457 1.09415 0.51558
O O_12_3 -0.03120 0.67508 0.04957
Si Si2 0.00001 0.42610 0.31055
O O_22_1 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.672368

_iza_sc_FrameworkDensity = 9.133255

_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 0.088383 0.221442 0.030408
EDGE 1 -0.088383 -0.221442 -0.030408
EDGE 1 0.000009 0.426102 -0.689447
EDGE 1 -0.000009 -0.426102 0.689447
EDGE 1 -0.000009 0.573898 -0.310553
ATOM 2 4 0.000009 0.426102 0.310553
EDGE 2 -0.000009 0.573898 -0.310553
EDGE 2 0.088383 0.221442 1.030408
EDGE 2 -0.088383 -0.221442 0.969592
EDGE 2 -0.088383 0.778558 -0.030408

#MMJT_TO_anneal_parms 21 20.590398487 9.969444460 7.169249253 0.499166885 2.399004909 2.456183884 0.088383028 0.221442253 0.030408351 0.000009159 0.426101530 0.310553108 0.110941670 0.426008471 0.637136204 -0.104569733 1.094146473 0.515584629 -0.031198608 0.675077856 0.049566486 0.672368329
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 10 1
# 0 12 1
# 1 12 1

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2L_2_412206

CIF file

CGD file