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51L_2_2869

Structure Data

Name

51L_2_2869

Type Code

n/a

Spacegroup

P m m a

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

32.141

UC volume (Å³)

373.353

avg. TD₁₀

406

Lattice Parameters

7.173

6.608

7.876

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 30 38 46 54 62 70 78 86 94 102 110 118
VS T1	4.8_{2}.4.8_{2}.5.0
CS T2	1 4 9 15 25 37 46 54 62 70 78 86 94 102 110 118
VS T2	4.5.4.5.4.8

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_51L_2_2869_2D_bgbmin.cif
# energy = 0.668769
#FD = 32.14 T-atoms/1000 Angstroms^3

_cell_length_a           7.1735
_cell_length_b           6.6082
_cell_length_c           7.8760
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.02619 0.21450 0.31632
O O_11_1 0.00000 0.31724 0.50000
O O_11_2 -0.06137 0.00000 0.34242
O O_11_3 0.25000 0.20435 0.30342
O O_12_1 0.08881 0.29311 -0.14715
Si Si2 0.25000 0.26468 0.00000
O O_22_1 0.25000 0.00000 0.04576
O O_22_2 0.25000 0.50000 0.10306

_iza_sc_Energy_eV_TO2 = 0.668769

_iza_sc_FrameworkDensity = 32.141132

_iza_sc_avgTD10 = 405.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 25 37 46 54 62 70 78 86 94 102 110 118 
1 4 10 20 30 38 46 54 62 70 78 86 94 102 110 118

loop_
_iza_sc_VertexSymbols
4.5.4.5.4.8
4.8_{2}.4.8_{2}.5.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.026188 0.214500 0.316323
EDGE 1 -0.026188 0.214500 0.683677
EDGE 1 0.026188 -0.214500 0.316323
EDGE 1 0.473812 0.214500 0.316323
EDGE 1 -0.250000 0.264677 -0.000000
ATOM 2 4 0.250000 0.264677 0.000000
EDGE 2 0.250000 -0.264677 0.000000
EDGE 2 0.250000 0.735323 0.000000
EDGE 2 -0.026188 0.214500 -0.316323
EDGE 2 0.526188 0.214500 -0.316323

#MMJT_TO_anneal_parms 18 7.173518590 6.608161002 7.876027800 0.026188120 0.214500492 0.316322703 0.264677021 0.000000132 0.317237192 -0.061369917 0.342415780 0.204348697 0.303420802 0.088809900 0.293107775 -0.147145910 0.045760828 0.103058918 0.668768522
# Graph Descriptor
# 51
# 2
# 0 14 
# 6
# 0 10 0
# 0 18 0
# 0 24 0
# 0 9 1
# 1 3 1
# 1 6 1

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51L_2_2869

CIF file

CGD file