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85L_2_1798

Structure Data

Name

85L_2_1798

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.70

FD (T/1000 Å³)

9.561

UC volume (Å³)

1673.500

avg. TD₁₀

446

Lattice Parameters

7.967

26.366

90.000

Topological Data

CS and VS

CS T1	1 4 5 11 25 35 46 57 67 78 89 99 110 121 131 142
VS T1	3.4.3.8.3.8
CS T2	1 4 10 19 31 42 51 63 74 83 95 106 115 127 138 147
VS T2	4.4.8.8.8.8

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_85L_2_1798_2D_bgbmin.cif
# energy = 0.695472
#FD = 9.56 T-atoms/1000 Angstroms^3

_cell_length_a           7.9670
_cell_length_b           7.9670
_cell_length_c           26.3655
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n:1'
_symmetry_Int_Tables_number 85

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22040 0.00007 0.14975
O O_11_1 0.50000 0.50000 0.16060
O O_11_2 0.32562 -0.17378 0.16995
O O_12_1 0.26671 -0.01293 0.08901
Si Si2 0.50000 0.33414 0.03687
O O_22_1 0.00000 0.00000 0.06446
O O_22_2 0.37863 0.32443 -0.01174

_iza_sc_Energy_eV_TO2 = 0.695472

_iza_sc_FrameworkDensity = 9.560851

_iza_sc_avgTD10 = 445.500

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 42 51 63 74 83 95 106 115 127 138 147 
1 4 5 11 25 35 46 57 67 78 89 99 110 121 131 142

loop_
_iza_sc_VertexSymbols
4.4.8.8.8.8
3.4.3.8.3.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.220404 0.000066 0.149751
EDGE 1 -0.220404 -0.000066 0.149751
EDGE 1 0.499934 -0.279596 0.149751
EDGE 1 0.165856 -0.000001 0.036866
EDGE 1 0.500066 0.279596 0.149751
ATOM 2 4 0.499999 0.334144 0.036866
EDGE 2 0.500001 0.665856 0.036866
EDGE 2 0.334144 0.500001 -0.036866
EDGE 2 0.500066 0.279596 0.149751
EDGE 2 0.665856 0.499999 -0.036866

#MMJT_TO_anneal_parms 19 7.966983878 26.365471201 0.220404498 0.000065964 0.149750967 0.499999006 0.334144316 0.036865978 0.160598998 0.325618069 -0.173784965 0.169949545 0.266709873 -0.012927666 0.089011563 0.064463644 0.378633632 0.324430611 -0.011736201 0.695471699
# Graph Descriptor
# 85
# 2
# 0 0 
# 5
# 0 1 0
# 0 6 0
# 0 6 1
# 1 4 1
# 1 21 1

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85L_2_1798

CIF file

CGD file