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13L_2_120060

Structure Data

Name

13L_2_120060

Type Code

cqc

Spacegroup

P 2/c

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

14.349

UC volume (Å³)

557.521

avg. TD₁₀

218

Lattice Parameters

9.519

4.976

17.605

90.000

41.955

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 16 17 27 27 28 40 38 40 52 50 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_13L_2_120060_2D_bgbmin.cif
# energy = 0.591682
#FD = 14.35 T-atoms/1000 Angstroms^3

_cell_length_a           9.5192
_cell_length_b           4.9761
_cell_length_c           17.6052
_cell_angle_alpha        90.0000
_cell_angle_beta         41.9549
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22488 0.81659 0.12397
O O_11_1 0.00000 0.73168 0.25000
O O_12_1 0.25912 0.63616 0.02621
O O_12_2 0.21742 0.13349 0.10564
O O_12_3 0.40858 0.22662 0.61780
Si Si2 0.36381 0.34291 0.00000
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.591682

_iza_sc_FrameworkDensity = 14.349371

_iza_sc_avgTD10 = 217.500

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56 
1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.224883 0.816592 0.123972
EDGE 1 -0.224883 0.816592 0.376028
EDGE 1 0.363810 0.342908 0.000000
EDGE 1 0.363810 1.342908 0.000000
EDGE 1 0.636190 0.657092 -0.000000
ATOM 2 4 0.363810 0.342908 0.000000
EDGE 2 0.636190 0.657092 -0.000000
EDGE 2 0.224883 0.816592 0.123972
EDGE 2 0.224883 -0.183408 0.123972
EDGE 2 0.775117 0.183408 -0.123972

#MMJT_TO_anneal_parms 20 9.519198130 4.976064329 17.605161927 0.732250793 0.224883008 0.816591916 0.123972112 0.363809693 0.342907717 0.000000025 0.731678530 0.259122244 0.636155132 0.026210827 0.217415019 0.133493445 0.105642570 0.408576861 0.226620697 0.617800488 0.591682237
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 1 1
# 0 17 1
# 1 17 1

Viewer

13L_2_120060

CIF file

CGD file