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12L_2_115337

Structure Data

Name

12L_2_115337

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

12.271

UC volume (Å³)

977.910

avg. TD₁₀

221

Lattice Parameters

4.637

40.129

5.368

90.000

78.240

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_115337_2D_bgbmin.cif
# energy = 0.685149
#FD = 12.27 T-atoms/1000 Angstroms^3

_cell_length_a           4.6367
_cell_length_b           40.1290
_cell_length_c           5.3684
_cell_angle_alpha        90.0000
_cell_angle_beta         78.2397
_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 0.04563 0.09584 0.76249
O O_11_1 0.00000 0.11344 0.50000
O O_11_2 0.00000 0.12170 1.00000
O O_12_1 0.39046 0.09305 0.76594
O O_12_2 0.18384 0.06177 0.16157
Si Si2 0.50000 0.07535 1.00000

_iza_sc_Energy_eV_TO2 = 0.685149

_iza_sc_FrameworkDensity = 12.271165

_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 0.045629 0.095835 0.762490
EDGE 1 -0.045629 0.095835 0.237510
EDGE 1 -0.045629 0.095835 1.237510
EDGE 1 0.500000 0.075348 1.000000
EDGE 1 -0.500000 0.075348 1.000000
ATOM 2 4 0.500000 0.075348 1.000000
EDGE 2 0.045629 0.095835 0.762490
EDGE 2 -0.045629 0.095835 1.237510
EDGE 2 0.954371 0.095835 1.237510
EDGE 2 1.045629 0.095835 0.762490

#MMJT_TO_anneal_parms 16 4.636654499 40.128982751 5.368413258 1.365540423 0.045629409 0.095835357 0.762490028 0.075347654 0.113436563 0.121701573 0.390460866 0.093049237 0.765938275 0.183838518 0.061766633 0.161571367 0.685149191
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 4 0
# 0 5 0
# 0 0 1
# 0 5 1

Viewer

12L_2_115337

CIF file

CGD file