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13L_2_320348

Structure Data

Name

13L_2_320348

Type Code

bew

Spacegroup

P 2/c

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

7.745

UC volume (Å³)

774.645

avg. TD₁₀

221

Lattice Parameters

11.585

15.589

10.592

90.000

23.889

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_13L_2_320348_2D_bgbmin.cif
# energy = 0.767314
#FD = 7.75 T-atoms/1000 Angstroms^3

_cell_length_a           11.5853
_cell_length_b           15.5889
_cell_length_c           10.5916
_cell_angle_alpha        90.0000
_cell_angle_beta         23.8890
_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 0.00010 0.04902 0.13434
O O_11_1 0.00000 -0.01915 0.25000
O O_11_2 0.00000 1.00000 0.50000
O O_12_1 0.28079 0.10843 0.07031
O O_12_2 0.28055 0.89140 0.36833
Si Si2 0.50000 0.84961 0.25000

_iza_sc_Energy_eV_TO2 = 0.767314

_iza_sc_FrameworkDensity = 7.745481

_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 0.000098 0.049015 0.134338
EDGE 1 -0.000098 0.049015 0.365662
EDGE 1 -0.000098 -0.049015 -0.134338
EDGE 1 -0.500000 0.150394 0.750000
EDGE 1 0.500000 0.150394 -0.250000
ATOM 2 4 0.500000 0.849606 0.250000
EDGE 2 -0.000098 0.950985 0.865662
EDGE 2 0.999902 0.950985 -0.134338
EDGE 2 1.000098 0.950985 -0.365662
EDGE 2 0.000098 0.950985 0.634338

#MMJT_TO_anneal_parms 15 11.585292740 15.588870927 10.591636949 0.416941152 0.000098047 0.049015396 0.134337844 0.849605989 -0.019150370 0.280786989 0.108427208 0.070307017 0.280549761 0.891404021 0.368331709 0.767313788
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 3 0
# 0 9 0
# 0 12 1
# 0 17 1

Viewer

13L_2_320348

CIF file

CGD file