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85L_2_1412

Structure Data

Name

85L_2_1412

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.55

FD (T/1000 Å³)

22.963

UC volume (Å³)

696.767

avg. TD₁₀

466

Lattice Parameters

7.966

10.980

90.000

Topological Data

CS and VS

CS T1	1 4 11 21 33 44 54 65 76 86 97 108 118 129 140 150
VS T1	4.5_{2}.5.8.5.8
CS T2	1 4 11 18 26 36 45 57 69 81 91 102 112 124 134 144
VS T2	4.5.5.5_{2}.5.8

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_1412_2D_bgbmin.cif
# energy = 0.546042
#FD = 22.96 T-atoms/1000 Angstroms^3

_cell_length_a           7.9659
_cell_length_b           7.9659
_cell_length_c           10.9804
_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 0.00001 0.21904 0.31755
O O_11_1 0.50000 0.50000 0.33976
O O_11_2 -0.17464 0.32505 0.36389
O O_12_1 0.24525 0.49115 0.17198
Si Si2 0.32348 0.40579 0.05084
O O_22_1 0.25000 0.25000 0.00000
O O_22_2 0.32614 0.50399 -0.07533

_iza_sc_Energy_eV_TO2 = 0.546042

_iza_sc_FrameworkDensity = 22.963104

_iza_sc_avgTD10 = 465.500

loop_
_iza_sc_CoordinationSequence
1 4 11 21 33 44 54 65 76 86 97 108 118 129 140 150 
1 4 11 18 26 36 45 57 69 81 91 102 112 124 134 144

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8
4.5.5.5_{2}.5.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000011 0.219038 0.317551
EDGE 1 -0.000011 -0.219038 0.317551
EDGE 1 0.280962 0.500011 0.317551
EDGE 1 -0.094214 0.176524 0.050837
EDGE 1 -0.280962 0.499989 0.317551
ATOM 2 4 0.323476 0.405786 0.050837
EDGE 2 0.176524 0.094214 -0.050837
EDGE 2 0.405786 0.676524 -0.050837
EDGE 2 0.280962 0.500011 0.317551
EDGE 2 0.594214 0.323476 -0.050837

#MMJT_TO_anneal_parms 18 7.965928371 10.980360332 0.000010643 0.219038189 0.317550552 0.323475543 0.405785689 0.050836512 0.339764879 -0.174636914 0.325050361 0.363887392 0.245253716 0.491147497 0.171980013 0.326140471 0.503994669 -0.075330515 0.546042117
# Graph Descriptor
# 85
# 2
# 0 0 
# 5
# 0 1 0
# 0 5 0
# 0 8 1
# 1 9 1
# 1 21 1

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85L_2_1412

CIF file

CGD file