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10L_2_4798

Structure Data

Name

10L_2_4798

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.112

UC volume (Å³)

467.505

avg. TD₁₀

303

Lattice Parameters

10.577

9.648

9.159

90.000

149.987

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_4798_2D_bgbmin.cif
# energy = 0.010194
#FD = 17.11 T-atoms/1000 Angstroms^3

_cell_length_a           10.5769
_cell_length_b           9.6479
_cell_length_c           9.1590
_cell_angle_alpha        90.0000
_cell_angle_beta         149.9865
_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 0.24975 0.16744 0.33298
O O_11_1 0.00000 0.22421 1.00000
O O_11_2 0.50000 0.22350 0.50000
O O_11_3 0.24888 0.00000 0.33176
O O_12_1 0.25018 0.22339 0.50018
Si Si2 0.25033 0.16743 0.66710
O O_22_1 0.00000 0.22344 0.50000
O O_22_2 0.50000 0.22421 1.00000
O O_22_3 0.25128 0.00000 0.66837

_iza_sc_Energy_eV_TO2 = 0.010194

_iza_sc_FrameworkDensity = 17.112135

_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 0.249750 0.167444 0.332979
EDGE 1 -0.249750 0.167444 -0.332979
EDGE 1 0.750250 0.167444 0.667021
EDGE 1 0.249750 -0.167444 0.332979
EDGE 1 0.250333 0.167428 0.667102
ATOM 2 4 0.250333 0.167428 0.667102
EDGE 2 -0.250333 0.167428 0.332898
EDGE 2 0.749667 0.167428 1.332898
EDGE 2 0.250333 -0.167428 0.667102
EDGE 2 0.249750 0.167444 0.332979

#MMJT_TO_anneal_parms 21 10.576882776 9.647921177 9.158967419 2.617757409 0.249749936 0.167443914 0.332978684 0.250333496 0.167427896 0.667101800 0.224213463 0.223496126 0.248879518 0.331761449 0.250182994 0.223390925 0.500177428 0.223438589 0.224207176 0.251277875 0.668365555 0.010194432
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 7 0
# 0 21 0
# 0 0 1
# 1 4 1
# 1 8 1
# 1 21 1

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10L_2_4798

CIF file

CGD file