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12L_2_124931

Structure Data

Name

12L_2_124931

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

14.553

UC volume (Å³)

824.546

avg. TD₁₀

221

Lattice Parameters

10.651

16.108

16.689

90.000

16.737

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_12L_2_124931_2D_bgbmin.cif
# energy = 0.929344
#FD = 14.55 T-atoms/1000 Angstroms^3

_cell_length_a           10.6508
_cell_length_b           16.1080
_cell_length_c           16.6887
_cell_angle_alpha        90.0000
_cell_angle_beta         16.7373
_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 0.38412 0.21449 0.49960
O O_11_1 0.50000 0.28066 0.50000
O O_11_2 0.25000 0.25000 0.50000
O O_12_1 0.12726 0.18711 0.18948
O O_12_2 0.19315 0.18780 0.81200
Si Si2 0.50000 0.24959 1.00000

_iza_sc_Energy_eV_TO2 = 0.929344

_iza_sc_FrameworkDensity = 14.553442

_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 0.384122 0.214489 0.499600
EDGE 1 0.615878 0.214489 0.500400
EDGE 1 0.115878 0.285511 0.500400
EDGE 1 -0.500000 0.249595 1.000000
EDGE 1 1.000000 0.250405 0.000000
ATOM 2 4 0.500000 0.249595 1.000000
EDGE 2 -0.384122 0.214489 1.500400
EDGE 2 -0.115878 0.285511 1.499600
EDGE 2 1.384122 0.214489 0.499600
EDGE 2 1.115878 0.285511 0.500400

#MMJT_TO_anneal_parms 15 10.650758024 16.108049296 16.688738568 0.292121121 0.384121749 0.214488765 0.499600294 0.249594504 0.280659022 0.127258936 0.187112738 0.189481676 0.193153528 0.187800387 0.812001311 0.929343566
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 7 0
# 0 16 0
# 0 5 1
# 0 23 1

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12L_2_124931

CIF file

CGD file