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14L_2_42857

Structure Data

Name

14L_2_42857

Type Code

sql

Spacegroup

P 21/c

Energy (eV/TO₂)

0.98

FD (T/1000 Å³)

31.604

UC volume (Å³)

253.132

avg. TD₁₀

222

Lattice Parameters

11.655

7.886

11.887

90.000

166.603

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_14L_2_42857_2D_bgbmin.cif
# energy = 0.978424
#FD = 31.60 T-atoms/1000 Angstroms^3

_cell_length_a           11.6546
_cell_length_b           7.8859
_cell_length_c           11.8874
_cell_angle_alpha        90.0000
_cell_angle_beta         166.6033
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46800 0.00000 0.33326
O O_11_1 0.96219 -0.11241 0.81958
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.68553 0.14444 0.43578
Si Si2 0.88477 0.00000 0.52341
O O_22_1 0.38256 -0.11076 0.03132
O O_22_2 1.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.978424

_iza_sc_FrameworkDensity = 31.603818

_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 0.467999 0.000000 0.333263
EDGE 1 1.467999 0.000000 1.333263
EDGE 1 0.532001 -0.000000 0.666737
EDGE 1 0.884769 0.000000 0.523406
EDGE 1 -0.532001 0.000000 -0.666737
ATOM 2 4 0.884769 0.000000 0.523406
EDGE 2 1.884769 0.000000 1.523406
EDGE 2 1.115231 -0.000000 0.476594
EDGE 2 0.467999 0.000000 0.333263
EDGE 2 -0.115231 0.000000 -0.476594

#MMJT_TO_anneal_parms 19 11.654646391 7.885939774 11.887407984 2.907776183 0.467998829 0.000000005 0.333263069 0.884769381 0.000000002 0.523405839 0.962191358 -0.112406689 0.819578598 0.685526352 0.144441530 0.435778584 0.382556854 -0.110757032 0.031320998 0.978423750
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 4 0
# 0 13 0
# 0 0 1
# 1 4 1
# 1 16 1

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14L_2_42857

CIF file

CGD file