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12L_2_104107

Structure Data

Name

12L_2_104107

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

15.723

UC volume (Å³)

763.225

avg. TD₁₀

221

Lattice Parameters

12.729

15.748

10.757

90.000

159.273

90.000

Topological Data

CS and VS

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

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_12L_2_104107_2D_bgbmin.cif
# energy = 0.616080
#FD = 15.72 T-atoms/1000 Angstroms^3

_cell_length_a           12.7292
_cell_length_b           15.7484
_cell_length_c           10.7574
_cell_angle_alpha        90.0000
_cell_angle_beta         159.2726
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07838 0.20208 0.19817
O O_11_1 0.00000 0.26741 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_12_1 0.27306 0.10897 0.35431
O O_12_2 0.26921 0.19323 0.15169
Si Si2 0.50000 0.14675 0.50000

_iza_sc_Energy_eV_TO2 = 0.616080

_iza_sc_FrameworkDensity = 15.722809

_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 0.078381 0.202079 0.198167
EDGE 1 -0.078381 0.202079 -0.198167
EDGE 1 0.421619 0.297921 0.801833
EDGE 1 0.500000 0.146748 0.500000
EDGE 1 -0.500000 0.146748 -0.500000
ATOM 2 4 0.500000 0.146748 0.500000
EDGE 2 0.078381 0.202079 0.198167
EDGE 2 -0.078381 0.202079 -0.198167
EDGE 2 0.921619 0.202079 0.801833
EDGE 2 1.078381 0.202079 1.198167

#MMJT_TO_anneal_parms 15 12.729194980 15.748393426 10.757356826 2.779830767 0.078381267 0.202078921 0.198166755 0.146748113 0.267413022 0.273058197 0.108965093 0.354314692 0.269211876 0.193226048 0.151687658 0.616080308
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 3 0
# 0 16 0
# 0 0 1
# 0 3 1

Viewer

12L_2_104107

CIF file

CGD file