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54L_2_203042

Structure Data

Name

54L_2_203042

Type Code

bew

Spacegroup

P c c a

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

18.983

UC volume (Å³)

632.135

avg. TD₁₀

221

Lattice Parameters

10.591

4.694

12.717

90.000

Topological Data

CS and VS

CS T1	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T1	3.3.6.6.0.0
CS T2	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T2	3.6.3.6.0.0

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_203042_2D_bgbmin.cif
# energy = 0.766298
#FD = 18.98 T-atoms/1000 Angstroms^3

_cell_length_a           10.5909
_cell_length_b           4.6936
_cell_length_c           12.7166
_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 0.13442 0.00005 0.05999
O O_11_1 0.25000 0.00000 -0.02352
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.14922 0.27988 0.13277
O O_12_2 0.35118 0.28060 0.13294
Si Si2 0.25000 0.50000 0.18423

_iza_sc_Energy_eV_TO2 = 0.766298

_iza_sc_FrameworkDensity = 18.983141

_iza_sc_avgTD10 = 220.333

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62

loop_
_iza_sc_VertexSymbols
3.6.3.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.134423 0.000051 0.059989
EDGE 1 0.365577 -0.000051 0.059989
EDGE 1 -0.134423 -0.000051 -0.059989
EDGE 1 0.250000 0.500000 0.184230
EDGE 1 0.250000 -0.500000 0.184230
ATOM 2 4 0.250000 0.500000 0.184230
EDGE 2 0.134423 0.000051 0.059989
EDGE 2 0.365577 -0.000051 0.059989
EDGE 2 0.365577 0.999949 0.059989
EDGE 2 0.134423 1.000051 0.059989

#MMJT_TO_anneal_parms 14 10.590907480 4.693624200 12.716619639 0.134422598 0.000051470 0.059989359 0.184230105 -0.023521202 0.149223680 0.279883837 0.132771264 0.351179014 0.280604602 0.132940382 0.766298183
# Graph Descriptor
# 54
# 2
# 0 2 
# 4
# 0 1 0
# 0 9 0
# 0 0 1
# 0 1 1

Viewer

54L_2_203042

CIF file

CGD file