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10L_2_5590

Structure Data

Name

10L_2_5590

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

12.940

UC volume (Å³)

618.251

avg. TD₁₀

303

Lattice Parameters

13.803

13.117

5.217

90.000

139.118

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_5590_2D_bgbmin.cif
# energy = 0.009797
#FD = 12.94 T-atoms/1000 Angstroms^3

_cell_length_a           13.8031
_cell_length_b           13.1174
_cell_length_c           5.2171
_cell_angle_alpha        90.0000
_cell_angle_beta         139.1181
_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 0.16533 0.12313 0.38073
O O_11_1 0.00000 0.16697 1.00000
O O_11_2 0.16133 0.00000 0.37139
O O_12_1 0.27528 0.16302 0.37632
O O_12_2 0.22475 0.16289 0.77526
Si Si2 0.33472 0.12313 0.21959
O O_22_1 0.50000 0.16700 0.50000
O O_22_2 0.33876 0.00000 0.22674

_iza_sc_Energy_eV_TO2 = 0.009797

_iza_sc_FrameworkDensity = 12.939589

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.165332 0.123131 0.380725
EDGE 1 -0.165332 0.123131 -0.380725
EDGE 1 0.165332 -0.123131 0.380725
EDGE 1 0.334719 0.123130 0.219593
EDGE 1 0.334719 0.123130 1.219593
ATOM 2 4 0.334719 0.123130 0.219593
EDGE 2 0.665281 0.123130 0.780407
EDGE 2 0.334719 -0.123130 0.219593
EDGE 2 0.165332 0.123131 0.380725
EDGE 2 0.165332 0.123131 -0.619275

#MMJT_TO_anneal_parms 22 13.803084154 13.117442061 5.217145899 2.428068375 0.165332035 0.123130761 0.380725086 0.334718977 0.123129987 0.219593498 0.166966435 0.161328089 0.371388692 0.275280681 0.163018275 0.376316625 0.224751099 0.162893335 0.775264366 0.166997363 0.338764480 0.226741736 0.009797336
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 1 1
# 1 7 1
# 1 21 1

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10L_2_5590

CIF file

CGD file