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12L_2_81426

Structure Data

Name

12L_2_81426

Type Code

cqe

Spacegroup

C 2/m

Energy (eV/TO₂)

0.16

FD (T/1000 Å³)

21.743

UC volume (Å³)

735.870

avg. TD₁₀

216

Lattice Parameters

8.440

15.142

7.543

90.000

130.245

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T2	3.4.3.6.0.0

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_81426_2D_bgbmin.cif
# energy = 0.156047
#FD = 21.74 T-atoms/1000 Angstroms^3

_cell_length_a           8.4404
_cell_length_b           15.1424
_cell_length_c           7.5432
_cell_angle_alpha        90.0000
_cell_angle_beta         130.2452
_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 0.01740 0.14976 0.20553
O O_11_1 0.00000 0.09892 1.00000
O O_12_1 0.19264 0.11325 0.47452
O O_12_2 0.20265 0.14351 0.84538
O O_12_3 0.41497 0.24826 0.77964
Si Si2 0.20919 0.18770 0.65303
O O_22_1 0.00000 0.24833 0.50000

_iza_sc_Energy_eV_TO2 = 0.156047

_iza_sc_FrameworkDensity = 21.742767

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55 
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.017401 0.149761 0.205529
EDGE 1 -0.017401 0.149761 -0.205529
EDGE 1 0.209188 0.187702 0.653033
EDGE 1 -0.209188 0.187702 0.346967
EDGE 1 0.290812 0.312298 0.346967
ATOM 2 4 0.209188 0.187702 0.653033
EDGE 2 -0.209188 0.187702 0.346967
EDGE 2 0.017401 0.149761 0.205529
EDGE 2 -0.017401 0.149761 0.794471
EDGE 2 0.482599 0.350239 0.794471

#MMJT_TO_anneal_parms 21 8.440432869 15.142407708 7.543242726 2.273208110 0.017400743 0.149760803 0.205528652 0.209187782 0.187701626 0.653032871 0.098918688 0.192644573 0.113253562 0.474519542 0.202647880 0.143506085 0.845383473 0.414971046 0.248263080 0.779636226 0.248326836 0.156047257
# Graph Descriptor
# 12
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 4 1
# 0 16 1
# 1 4 1

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12L_2_81426

CIF file

CGD file