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10L_2_10571

Structure Data

Name

10L_2_10571

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.33

FD (T/1000 Å³)

17.813

UC volume (Å³)

336.826

avg. TD₁₀

430

Lattice Parameters

8.481

13.727

5.141

90.000

145.751

90.000

Topological Data

CS and VS

CS T1	1 4 10 18 28 37 46 55 64 73 82 91 100 109 118 127
VS T1	4.6_{3}.4.6_{3}.6_{2}.6_{2}
CS T2	1 4 11 20 30 39 48 57 66 75 84 93 102 111 120 129
VS T2	4.6_{3}.6.6_{2}.6_{2}.6_{3}

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_10571_2D_bgbmin.cif
# energy = 0.330711
#FD = 17.81 T-atoms/1000 Angstroms^3

_cell_length_a           8.4812
_cell_length_b           13.7274
_cell_length_c           5.1406
_cell_angle_alpha        90.0000
_cell_angle_beta         145.7510
_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 0.17710 0.28348 0.48327
O O_11_1 0.00000 0.23049 1.00000
O O_11_2 0.00000 0.26436 0.50000
O O_11_3 0.50000 0.24654 1.00000
O O_12_1 0.17262 0.39875 0.42078
Si Si2 0.30879 0.50000 0.50862
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.330711

_iza_sc_FrameworkDensity = 17.813329

_iza_sc_avgTD10 = 429.333

loop_
_iza_sc_CoordinationSequence
1 4 11 20 30 39 48 57 66 75 84 93 102 111 120 129 
1 4 10 18 28 37 46 55 64 73 82 91 100 109 118 127

loop_
_iza_sc_VertexSymbols
4.6_{3}.6.6_{2}.6_{2}.6_{3}
4.6_{3}.4.6_{3}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.177100 0.283481 0.483275
EDGE 1 -0.177100 0.283481 -0.483275
EDGE 1 -0.177100 0.283481 0.516725
EDGE 1 0.822900 0.283481 1.516725
EDGE 1 0.308787 0.500000 0.508616
ATOM 2 4 0.308787 0.500000 0.508616
EDGE 2 0.691213 0.500000 0.491384
EDGE 2 0.691213 0.500000 1.491384
EDGE 2 0.177100 0.283481 0.483275
EDGE 2 0.177100 0.716519 0.483275

#MMJT_TO_anneal_parms 15 8.481199328 13.727438458 5.140581758 2.543834287 0.177100213 0.283481405 0.483274746 0.308787063 0.508616197 0.230486929 0.264360782 0.246539989 0.172623542 0.398753931 0.420780903 0.330710596
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 8 0
# 0 0 1
# 1 7 1
# 1 8 1

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10L_2_10571

CIF file

CGD file