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10L_2_6244

Structure Data

Name

10L_2_6244

Type Code

cqe

Spacegroup

P 2/m

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

6.422

UC volume (Å³)

1245.745

avg. TD₁₀

216

Lattice Parameters

5.179

39.877

7.139

90.000

122.346

90.000

Topological Data

CS and VS

CS T1	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T2	3.6.4.6.0.0

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_10L_2_6244_2D_bgbmin.cif
# energy = 0.451344
#FD = 6.42 T-atoms/1000 Angstroms^3

_cell_length_a           5.1793
_cell_length_b           39.8766
_cell_length_c           7.1395
_cell_angle_alpha        90.0000
_cell_angle_beta         122.3457
_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 0.28457 0.30655 0.13488
O O_11_1 0.00000 0.27948 1.00000
O O_12_1 0.22608 0.33908 0.96689
O O_12_2 -0.21976 0.31280 0.67147
O O_12_3 0.64723 0.29543 0.24660
Si Si2 0.10179 0.32502 0.71670
O O_22_1 0.00000 0.34964 0.50000

_iza_sc_Energy_eV_TO2 = 0.451344

_iza_sc_FrameworkDensity = 6.421912

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65 
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.284566 0.306545 0.134878
EDGE 1 -0.284566 0.306545 -0.134878
EDGE 1 0.101790 0.325023 -0.283303
EDGE 1 -0.101790 0.325023 0.283303
EDGE 1 0.898210 0.325023 0.283303
ATOM 2 4 0.101790 0.325023 0.716697
EDGE 2 -0.101790 0.325023 0.283303
EDGE 2 0.284566 0.306545 1.134878
EDGE 2 -0.284566 0.306545 0.865122
EDGE 2 0.715434 0.306545 0.865122

#MMJT_TO_anneal_parms 21 5.179260299 39.876604387 7.139495064 2.135334797 0.284566084 0.306545240 0.134877802 0.101790104 0.325023195 0.716697354 0.279476923 0.226077615 0.339075398 0.966893612 -0.219756288 0.312804746 0.671467378 0.647232729 0.295425943 0.246595867 0.349639488 0.451343605
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 3 0
# 0 2 1
# 0 4 1
# 0 7 1
# 1 4 1

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10L_2_6244

CIF file

CGD file