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10L_2_10885

Structure Data

Name

10L_2_10885

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

24.132

UC volume (Å³)

248.636

avg. TD₁₀

248

Lattice Parameters

12.329

9.133

5.682

90.000

157.130

90.000

Topological Data

CS and VS

CS T1	1 4 10 14 16 22 30 32 32 40 50 50 48 58 70 68
VS T1	3.6_{2}.6.6.6.6
CS T2	1 4 8 13 20 23 24 31 40 41 40 49 60 59 56 67
VS T2	3.6.4.6.4.6

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_10L_2_10885_2D_bgbmin.cif
# energy = 0.847423
#FD = 24.13 T-atoms/1000 Angstroms^3

_cell_length_a           12.3292
_cell_length_b           9.1326
_cell_length_c           5.6818
_cell_angle_alpha        90.0000
_cell_angle_beta         157.1300
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10865 0.33299 0.46714
O O_11_1 0.00000 0.25626 1.00000
O O_11_2 0.00000 0.25646 0.50000
O O_11_3 -0.00563 0.50000 0.23860
O O_12_1 0.45140 0.34563 1.15243
Si Si2 0.37698 0.50000 0.50407
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.847423

_iza_sc_FrameworkDensity = 24.131636

_iza_sc_avgTD10 = 247.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 20 23 24 31 40 41 40 49 60 59 56 67 
1 4 10 14 16 22 30 32 32 40 50 50 48 58 70 68

loop_
_iza_sc_VertexSymbols
3.6.4.6.4.6
3.6_{2}.6.6.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.108654 0.332988 0.467137
EDGE 1 -0.108654 0.332988 -0.467137
EDGE 1 -0.108654 0.332988 0.532863
EDGE 1 0.108654 0.667012 0.467137
EDGE 1 0.623025 0.500000 1.495929
ATOM 2 4 0.376975 0.500000 0.504071
EDGE 2 0.623025 0.500000 0.495929
EDGE 2 0.623025 0.500000 1.495929
EDGE 2 0.891346 0.332988 1.532863
EDGE 2 0.891346 0.667012 1.532863

#MMJT_TO_anneal_parms 16 12.329166416 9.132606763 5.681805944 2.742435491 0.108654358 0.332988387 0.467137490 0.376975454 0.504070664 0.256264753 0.256460090 -0.005632035 0.238600238 0.451399881 0.345633785 1.152434894 0.847422722
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 24 0
# 0 8 1
# 1 7 1
# 1 8 1

Viewer

10L_2_10885

CIF file

CGD file