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10L_2_10597

Structure Data

Name

10L_2_10597

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

23.047

UC volume (Å³)

260.335

avg. TD₁₀

530

Lattice Parameters

6.862

12.962

3.920

90.000

131.694

90.000

Topological Data

CS and VS

CS T1	1 4 12 25 41 51 58 69 80 90 100 111 122 132 142 153
VS T1	6.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
CS T2	1 4 12 25 40 50 58 68 78 89 100 110 120 131 142 152
VS T2	6.6_{2}.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_10597_2D_bgbmin.cif
# energy = 0.763112
#FD = 23.05 T-atoms/1000 Angstroms^3

_cell_length_a           6.8615
_cell_length_b           12.9622
_cell_length_c           3.9200
_cell_angle_alpha        90.0000
_cell_angle_beta         131.6942
_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 0.21410 0.29358 0.45545
O O_11_1 0.00000 0.21585 1.00000
O O_11_2 0.00000 0.30642 0.50000
O O_11_3 0.50000 0.25602 1.00000
O O_12_1 0.25258 0.39905 1.25663
Si Si2 0.25360 0.50000 1.00000
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.763112

_iza_sc_FrameworkDensity = 23.047352

_iza_sc_avgTD10 = 529.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 41 51 58 69 80 90 100 111 122 132 142 153 
1 4 12 25 40 50 58 68 78 89 100 110 120 131 142 152

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

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.214101 0.293584 0.455450
EDGE 1 -0.214101 0.293584 -0.455450
EDGE 1 -0.214101 0.293584 0.544550
EDGE 1 0.785899 0.293584 1.544550
EDGE 1 0.253597 0.500000 -0.000000
ATOM 2 4 0.253597 0.500000 1.000000
EDGE 2 -0.253597 0.500000 0.000000
EDGE 2 0.746403 0.500000 1.000000
EDGE 2 0.214101 0.293584 1.455450
EDGE 2 0.214101 0.706416 1.455450

#MMJT_TO_anneal_parms 15 6.861475265 12.962230529 3.919975166 2.298496621 0.214101257 0.293584421 0.455449575 0.253596601 0.999999992 0.215851323 0.306417653 0.256021918 0.252575869 0.399050766 1.256628586 0.763112382
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 8 0
# 0 2 1
# 1 4 1
# 1 8 1

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10L_2_10597

CIF file

CGD file