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10L_2_12282

Structure Data

Name

10L_2_12282

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

6.990

UC volume (Å³)

572.223

avg. TD₁₀

382

Lattice Parameters

8.409

33.010

6.513

90.000

161.548

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.4.4.0.6_{2}.6_{2}
CS T2	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.8_{8}.4.8_{12}.4.8_{12}

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_10L_2_12282_2D_bgbmin.cif
# energy = 0.482025
#FD = 6.99 T-atoms/1000 Angstroms^3

_cell_length_a           8.4090
_cell_length_b           33.0102
_cell_length_c           6.5132
_cell_angle_alpha        90.0000
_cell_angle_beta         161.5484
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.42628 0.50000
O O_11_1 0.00000 0.40219 1.00000
O O_12_1 0.72100 0.45555 0.95234
Si Si2 0.50000 0.50000 0.74988
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.482025

_iza_sc_FrameworkDensity = 6.990234

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.500000 0.426285 0.500000
EDGE 1 -0.500000 0.426285 -0.500000
EDGE 1 0.499999 0.500000 0.749877
EDGE 1 1.500000 0.426285 1.500000
EDGE 1 0.500001 0.500000 0.250123
ATOM 2 4 0.499999 0.500000 0.749877
EDGE 2 -0.499999 0.500000 -0.749877
EDGE 2 0.500001 0.500000 1.250123
EDGE 2 0.500000 0.426285 0.500000
EDGE 2 0.500000 0.573715 0.500000

#MMJT_TO_anneal_parms 11 8.409031882 33.010239971 6.513223312 2.819552137 0.426284779 0.499999396 0.749877496 0.402189050 0.720995546 0.455552936 0.952342539 0.482025060
# Graph Descriptor
# 10
# 2
# 5 20 
# 4
# 0 3 0
# 0 0 1
# 1 3 1
# 1 8 1

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10L_2_12282

CIF file

CGD file