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12L_2_45996

Structure Data

Name

12L_2_45996

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

12.444

UC volume (Å³)

1285.710

avg. TD₁₀

303

Lattice Parameters

5.290

26.532

9.161

90.000

90.001

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_45996_2D_bgbmin.cif
# energy = 0.010190
#FD = 12.44 T-atoms/1000 Angstroms^3

_cell_length_a           5.2900
_cell_length_b           26.5316
_cell_length_c           9.1606
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0005
_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 0.24998 0.06089 0.08336
O O_11_1 0.00000 0.08135 1.00000
O O_11_2 0.50000 0.08134 1.00000
O O_11_3 0.24993 0.00000 0.08337
O O_12_1 0.24997 0.08134 0.25000
Si Si2 0.25000 0.06089 0.41662
O O_22_1 0.00000 0.08134 0.50000
O O_22_2 0.50000 0.08133 0.50000
O O_22_3 0.24995 0.00000 0.41660

_iza_sc_Energy_eV_TO2 = 0.010190

_iza_sc_FrameworkDensity = 12.444424

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.249979 0.060891 0.083364
EDGE 1 -0.249979 0.060891 -0.083364
EDGE 1 0.750021 0.060891 -0.083364
EDGE 1 0.249979 -0.060891 0.083364
EDGE 1 0.249996 0.060890 0.416625
ATOM 2 4 0.249996 0.060890 0.416625
EDGE 2 -0.249996 0.060890 0.583375
EDGE 2 0.750004 0.060890 0.583375
EDGE 2 0.249996 -0.060890 0.416625
EDGE 2 0.249979 0.060891 0.083364

#MMJT_TO_anneal_parms 21 5.290023816 26.531624679 9.160595726 1.570805801 0.249979168 0.060891239 0.083363954 0.249995717 0.060889611 0.416624821 0.081352942 0.081336229 0.249928127 0.083369558 0.249971411 0.081342365 0.250000333 0.081338458 0.081326939 0.249951515 0.416596051 0.010189690
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 18 0
# 0 0 1
# 1 4 1
# 1 7 1
# 1 18 1

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12L_2_45996

CIF file

CGD file