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10L_2_1220

Structure Data

Name

10L_2_1220

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.54

FD (T/1000 Å³)

26.280

UC volume (Å³)

304.408

avg. TD₁₀

593

Lattice Parameters

25.313

6.231

2.981

90.000

40.350

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 48 64 80 96 112 128 144 160 176 192 208
VS T1	4.8_{2}.4.8_{2}.4.0
CS T2	1 4 9 18 32 48 64 80 96 112 128 144 160 176 192 208
VS T2	4.4.4.8_{2}.8_{2}.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_1220_2D_bgbmin.cif
# energy = 0.544257
#FD = 26.28 T-atoms/1000 Angstroms^3

_cell_length_a           25.3133
_cell_length_b           6.2305
_cell_length_c           2.9811
_cell_angle_alpha        90.0000
_cell_angle_beta         40.3498
_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 0.26783 0.24202 0.28929
O O_11_1 0.30877 0.29781 0.52410
O O_11_2 0.28310 0.00000 0.19080
O O_12_1 0.16974 0.26760 0.92903
Si Si2 0.08648 0.25051 0.17307
O O_22_1 0.00000 0.24028 1.00000
O O_22_2 0.09265 0.00000 -0.10570
O O_22_3 0.08378 0.50000 -0.04810

_iza_sc_Energy_eV_TO2 = 0.544257

_iza_sc_FrameworkDensity = 26.280136

_iza_sc_avgTD10 = 592.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 64 80 96 112 128 144 160 176 192 208 
1 4 9 18 32 48 64 80 96 112 128 144 160 176 192 208

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.0
4.4.4.8_{2}.8_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.267828 0.242023 0.289291
EDGE 1 0.267828 0.242023 1.289291
EDGE 1 0.267828 -0.242023 0.289291
EDGE 1 0.086477 0.250513 1.173075
EDGE 1 0.267828 0.242023 -0.710709
ATOM 2 4 0.086477 0.250513 0.173075
EDGE 2 -0.086477 0.250513 1.826925
EDGE 2 0.086477 -0.250513 0.173075
EDGE 2 0.086477 0.749487 0.173075
EDGE 2 0.267828 0.242023 -0.710709

#MMJT_TO_anneal_parms 23 25.313328414 6.230500744 2.981141934 0.704236195 0.267828180 0.242023431 0.289291380 0.086477172 0.250513215 0.173074507 0.308773089 0.297805358 0.524098782 0.283102070 0.190799005 0.169743815 0.267601239 0.929029585 0.240283185 0.092646785 -0.105698308 0.083776329 -0.048103657 0.544257147
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 1 0
# 0 21 0
# 0 1 1
# 1 5 1
# 1 21 1
# 1 24 1

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10L_2_1220

CIF file

CGD file