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10L_2_6228

Structure Data

Name

10L_2_6228

Type Code

cqe

Spacegroup

P 2/m

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

4.465

UC volume (Å³)

1791.595

avg. TD₁₀

216

Lattice Parameters

7.654

57.684

6.388

90.000

140.560

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_10L_2_6228_2D_bgbmin.cif
# energy = 0.658392
#FD = 4.47 T-atoms/1000 Angstroms^3

_cell_length_a           7.6539
_cell_length_b           57.6841
_cell_length_c           6.3877
_cell_angle_alpha        90.0000
_cell_angle_beta         140.5602
_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 0.18991 0.22894 0.00001
O O_11_1 0.00000 0.21446 1.00000
O O_12_1 0.23063 0.21802 0.80516
O O_12_2 0.01196 0.24922 0.29282
O O_12_3 0.51479 0.23177 0.31747
Si Si2 0.28829 0.23976 0.68455
O O_22_1 0.50000 0.25825 1.00000

_iza_sc_Energy_eV_TO2 = 0.658392

_iza_sc_FrameworkDensity = 4.465286

_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 0.189915 0.228937 0.000008
EDGE 1 -0.189915 0.228937 -0.000008
EDGE 1 0.288290 0.239760 -0.315447
EDGE 1 -0.288290 0.239760 -0.684553
EDGE 1 0.711710 0.239760 0.315447
ATOM 2 4 0.288290 0.239760 0.684553
EDGE 2 0.711710 0.239760 1.315447
EDGE 2 0.189915 0.228937 1.000008
EDGE 2 -0.189915 0.228937 -0.000008
EDGE 2 0.810085 0.228937 0.999992

#MMJT_TO_anneal_parms 21 7.653902999 57.684103386 6.387712857 2.453238682 0.189914975 0.228936605 0.000008251 0.288290359 0.239759891 0.684552897 0.214463120 0.230630133 0.218021124 0.805155635 0.011957792 0.249224504 0.292816324 0.514791803 0.231767014 0.317474398 0.258247776 0.658391778
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 3 0
# 0 2 1
# 0 3 1
# 0 7 1
# 1 8 1

Viewer

10L_2_6228

CIF file

CGD file