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54L_2_131025

Structure Data

Name

54L_2_131025

Type Code

n/a

Spacegroup

P c c a

Energy (eV/TO₂)

0.58

FD (T/1000 Å³)

33.081

UC volume (Å³)

483.660

avg. TD₁₀

641

Lattice Parameters

7.603

12.318

5.165

90.000

Topological Data

CS and VS

CS T1	1 4 12 24 42 60 76 88 98 111 124 137 150 163 176 189
VS T1	6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

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_131025_2D_bgbmin.cif
# energy = 0.575559
#FD = 33.08 T-atoms/1000 Angstroms^3

_cell_length_a           7.6028
_cell_length_b           12.3177
_cell_length_c           5.1646
_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 0.12740 0.32926 0.41828
O O_11_1 0.00000 0.41300 0.25000
O O_11_2 0.20529 0.34384 0.71384
O O_12_1 -0.00561 0.22094 0.00720
Si Si2 0.12019 0.11146 0.00406
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.24751 0.11135 -0.24833

_iza_sc_Energy_eV_TO2 = 0.575559

_iza_sc_FrameworkDensity = 33.081412

_iza_sc_avgTD10 = 640.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 60 76 88 98 111 124 137 150 163 176 189 
1 4 12 24 42 60 76 88 98 111 124 137 150 163 176 189

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.127400 0.329260 0.418284
EDGE 1 -0.127400 0.329260 0.081716
EDGE 1 0.372600 0.329260 0.918284
EDGE 1 -0.120191 0.111456 0.495936
EDGE 1 0.372600 0.329260 -0.081716
ATOM 2 4 0.120191 0.111456 0.004064
EDGE 2 -0.120191 -0.111456 -0.004064
EDGE 2 0.379809 0.111456 0.504064
EDGE 2 -0.127400 0.329260 0.081716
EDGE 2 0.379809 0.111456 -0.495936

#MMJT_TO_anneal_parms 19 7.602795161 12.317708665 5.164552897 0.127400459 0.329259563 0.418284326 0.120191050 0.111455835 0.004063628 0.412999391 0.205290672 0.343841273 0.713836613 -0.005605778 0.220935454 0.007195814 0.247510679 0.111348398 -0.248331771 0.575559397
# Graph Descriptor
# 54
# 2
# 0 0 
# 5
# 0 3 0
# 0 25 0
# 0 3 1
# 1 9 1
# 1 25 1

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54L_2_131025

CIF file

CGD file