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10L_2_1226

Structure Data

Name

10L_2_1226

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.57

FD (T/1000 Å³)

18.575

UC volume (Å³)

430.689

avg. TD₁₀

410

Lattice Parameters

19.689

9.686

2.965

90.000

130.389

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 30 38 46 54 62 70 78 86 94 102 110 118
VS T1	4.5.4.5.8_{2}.0
CS T2	1 4 10 18 26 36 46 54 62 70 78 86 94 102 110 118
VS T2	4.5.4.5.5.0

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_10L_2_1226_2D_bgbmin.cif
# energy = 0.565619
#FD = 18.58 T-atoms/1000 Angstroms^3

_cell_length_a           19.6891
_cell_length_b           9.6864
_cell_length_c           2.9649
_cell_angle_alpha        90.0000
_cell_angle_beta         130.3886
_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 0.23899 0.15491 0.06210
O O_11_1 0.29180 0.17533 0.78951
O O_11_2 0.19793 0.00000 -0.11443
O O_12_1 0.15605 0.26142 0.69890
Si Si2 0.07933 0.34268 0.64510
O O_22_1 0.00000 0.37563 1.00000
O O_22_2 0.00000 0.24471 0.50000
O O_22_3 0.10874 0.50000 0.95305

_iza_sc_Energy_eV_TO2 = 0.565619

_iza_sc_FrameworkDensity = 18.575174

_iza_sc_avgTD10 = 409.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 30 38 46 54 62 70 78 86 94 102 110 118 
1 4 10 18 26 36 46 54 62 70 78 86 94 102 110 118

loop_
_iza_sc_VertexSymbols
4.5.4.5.8_{2}.0
4.5.4.5.5.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.238990 0.154912 0.062104
EDGE 1 0.238990 0.154912 1.062104
EDGE 1 0.238990 -0.154912 0.062104
EDGE 1 0.079334 0.342676 -0.354902
EDGE 1 0.238990 0.154912 -0.937896
ATOM 2 4 0.079334 0.342676 0.645098
EDGE 2 -0.079334 0.342676 -0.645098
EDGE 2 -0.079334 0.342676 0.354902
EDGE 2 0.079334 0.657324 0.645098
EDGE 2 0.238990 0.154912 1.062104

#MMJT_TO_anneal_parms 22 19.689077457 9.686365275 2.964868353 2.275709848 0.238990305 0.154911542 0.062104379 0.079334261 0.342676299 0.645098431 0.291795238 0.175328930 0.789507391 0.197930061 -0.114430720 0.156051514 0.261421474 0.698897653 0.375625621 0.244711500 0.108738911 0.953048380 0.565619207
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 1 0
# 0 21 0
# 0 2 1
# 1 3 1
# 1 4 1
# 1 24 1

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10L_2_1226

CIF file

CGD file