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13L_2_36895

Structure Data

Name

13L_2_36895

Type Code

n/a

Spacegroup

P 2/c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

7.786

UC volume (Å³)

1027.520

avg. TD₁₀

303

Lattice Parameters

5.289

21.211

10.577

90.000

120.001

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_13L_2_36895_2D_bgbmin.cif
# energy = 0.010098
#FD = 7.79 T-atoms/1000 Angstroms^3

_cell_length_a           5.2886
_cell_length_b           21.2108
_cell_length_c           10.5771
_cell_angle_alpha        90.0000
_cell_angle_beta         120.0011
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16612 0.57589 0.16608
O O_11_1 0.00000 0.60112 0.25000
O O_11_2 0.50000 0.60118 0.25000
O O_12_1 0.16453 0.50000 0.16437
O O_12_2 -0.00001 0.39778 0.00000
Si Si2 0.16612 0.42411 0.16608
O O_22_1 0.00000 0.39887 0.25000
O O_22_2 0.50000 0.39883 0.25000

_iza_sc_Energy_eV_TO2 = 0.010098

_iza_sc_FrameworkDensity = 7.785773

_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 0.166123 0.575894 0.166080
EDGE 1 -0.166123 0.575894 0.333920
EDGE 1 0.833877 0.575894 0.333920
EDGE 1 0.166119 0.424106 0.166081
EDGE 1 -0.166119 0.575894 -0.166081
ATOM 2 4 0.166119 0.424106 0.166081
EDGE 2 -0.166119 0.424106 0.333919
EDGE 2 0.833881 0.424106 0.333919
EDGE 2 0.166123 0.575894 0.166080
EDGE 2 -0.166123 0.424106 -0.166080

#MMJT_TO_anneal_parms 20 5.288599512 21.210767815 10.577073538 2.094414911 0.166122974 0.575893828 0.166079580 0.166119416 0.424106325 0.166080858 0.601123729 0.601175366 0.164529586 0.500000319 0.164366908 -0.000007693 0.397779158 0.000001165 0.398872678 0.398825528 0.010098009
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 6 0
# 0 0 1
# 0 11 1
# 1 3 1
# 1 6 1

Viewer

13L_2_36895

CIF file

CGD file