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54L_2_131030

Structure Data

Name

54L_2_131030

Type Code

n/a

Spacegroup

P c c a

Energy (eV/TO₂)

0.57

FD (T/1000 Å³)

32.191

UC volume (Å³)

497.031

avg. TD₁₀

641

Lattice Parameters

7.592

12.662

5.170

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_131030_2D_bgbmin.cif
# energy = 0.568014
#FD = 32.19 T-atoms/1000 Angstroms^3

_cell_length_a           7.5919
_cell_length_b           12.6622
_cell_length_c           5.1704
_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 0.12848 0.32039 0.08275
O O_11_1 0.00000 0.40134 0.25000
O O_11_2 0.29414 0.33626 0.28870
O O_12_1 -0.00998 0.21367 0.49222
Si Si2 0.11961 0.10868 0.49873
O O_22_1 0.50000 0.00000 0.00000
O O_22_2 0.25525 0.10920 0.25438

_iza_sc_Energy_eV_TO2 = 0.568014

_iza_sc_FrameworkDensity = 32.190954

_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 0.128479 0.320390 0.082755
EDGE 1 -0.128479 0.320390 0.417245
EDGE 1 0.371521 0.320390 0.582755
EDGE 1 -0.119614 0.108683 0.001269
EDGE 1 0.371521 0.320390 -0.417245
ATOM 2 4 0.119614 0.108683 0.498731
EDGE 2 -0.119614 -0.108683 0.501269
EDGE 2 0.380386 0.108683 0.998731
EDGE 2 -0.128479 0.320390 0.417245
EDGE 2 0.380386 0.108683 -0.001269

#MMJT_TO_anneal_parms 19 7.591933580 12.662221657 5.170396233 0.128478617 0.320390089 0.082754951 0.119613784 0.108682740 0.498731464 0.401336552 0.294141859 0.336255909 0.288702196 -0.009980682 0.213667092 0.492222482 0.255245093 0.109199517 0.254380403 0.568014172
# Graph Descriptor
# 54
# 2
# 0 0 
# 5
# 0 3 0
# 0 25 0
# 0 3 1
# 1 10 1
# 1 25 1

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54L_2_131030

CIF file

CGD file