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54L_2_4046

Structure Data

Name

54L_2_4046

Type Code

n/a

Spacegroup

P c c a

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.533

UC volume (Å³)

967.743

avg. TD₁₀

303

Lattice Parameters

9.160

5.289

19.977

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_54L_2_4046_2D_bgbmin.cif
# energy = 0.010098
#FD = 16.53 T-atoms/1000 Angstroms^3

_cell_length_a           9.1597
_cell_length_b           5.2888
_cell_length_c           19.9766
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P c c a'
_symmetry_Int_Tables_number 54

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16610 0.24994 0.16941
O O_11_1 0.25000 0.00000 0.14255
O O_11_2 0.25000 0.50000 0.14263
O O_12_1 0.16440 0.24975 0.25000
O O_12_2 -0.00002 0.25000 0.35853
Si Si2 0.16609 0.24995 0.33058
O O_22_1 0.25000 0.00000 0.35744
O O_22_2 0.25000 0.50000 0.35736

_iza_sc_Energy_eV_TO2 = 0.010098

_iza_sc_FrameworkDensity = 16.533333

_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 0.166103 0.249938 0.169413
EDGE 1 0.333897 -0.249938 0.169413
EDGE 1 0.333897 0.750062 0.169413
EDGE 1 0.166087 0.249945 0.330583
EDGE 1 -0.166087 0.249945 0.169417
ATOM 2 4 0.166087 0.249945 0.330583
EDGE 2 0.333913 -0.249945 0.330583
EDGE 2 0.333913 0.750055 0.330583
EDGE 2 0.166103 0.249938 0.169413
EDGE 2 -0.166103 0.249938 0.330587

#MMJT_TO_anneal_parms 19 9.159669178 5.288825416 19.976553043 0.166103279 0.249937783 0.169412735 0.166087383 0.249945251 0.330583055 0.142545045 0.142627668 0.164401373 0.249749726 0.249996511 -0.000019340 0.249995426 0.358528799 0.357437806 0.357356825 0.010098281
# Graph Descriptor
# 54
# 2
# 0 0 
# 6
# 0 1 0
# 0 2 0
# 0 0 1
# 0 3 1
# 1 1 1
# 1 2 1

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54L_2_4046

CIF file

CGD file