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10L_2_2217

Structure Data

Name

10L_2_2217

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

24.622

UC volume (Å³)

324.912

avg. TD₁₀

403

Lattice Parameters

6.116

17.937

4.892

90.000

37.263

90.000

Topological Data

CS and VS

CS T1	1 4 11 21 29 36 44 52 60 68 76 84 92 100 108 116
VS T1	4.6_{2}.6.6_{3}.6.6_{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_2217_2D_bgbmin.cif
# energy = 0.998946
#FD = 24.62 T-atoms/1000 Angstroms^3

_cell_length_a           6.1160
_cell_length_b           17.9373
_cell_length_c           4.8916
_cell_angle_alpha        90.0000
_cell_angle_beta         37.2625
_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 0.27556 0.15465 0.00000
O O_11_1 0.00000 0.12858 1.00000
O O_11_2 0.00000 0.16686 0.50000
O O_11_3 0.50000 0.09881 1.00000
O O_12_1 0.49657 0.23503 0.74904
Si Si2 0.28254 0.31573 0.44531
O O_22_1 0.00000 0.30455 0.50000
O O_22_2 0.00000 0.34115 1.00000
O O_22_3 0.50000 0.37149 1.00000

_iza_sc_Energy_eV_TO2 = 0.998946

_iza_sc_FrameworkDensity = 24.621827

_iza_sc_avgTD10 = 402.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 29 36 44 52 60 68 76 84 92 100 108 116 
1 4 11 21 29 36 44 52 60 68 76 84 92 100 108 116

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

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.275561 0.154646 0.000000
EDGE 1 -0.275561 0.154646 -0.000000
EDGE 1 -0.275561 0.154646 1.000000
EDGE 1 0.724439 0.154646 -0.000000
EDGE 1 0.717461 0.315729 -0.445305
ATOM 2 4 0.282539 0.315729 0.445305
EDGE 2 -0.282539 0.315729 0.554695
EDGE 2 -0.282539 0.315729 1.554695
EDGE 2 0.717461 0.315729 -0.445305
EDGE 2 0.724439 0.154646 -0.000000

#MMJT_TO_anneal_parms 19 6.116037904 17.937261866 4.891619498 0.650352962 0.275560571 0.154645821 0.000000465 0.282538905 0.315728622 0.445305383 0.128576811 0.166864053 0.098805892 0.496572054 0.235034045 0.749038877 0.304552044 0.341149395 0.371490693 0.998945643
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 6 0
# 0 6 1
# 1 4 1
# 1 5 1
# 1 6 1

Viewer

10L_2_2217

CIF file

CGD file