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2L_2_108053

Structure Data

Name

2L_2_108053

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.68

FD (T/1000 Å³)

31.659

UC volume (Å³)

126.347

avg. TD₁₀

382

Lattice Parameters

8.407

10.697

8.880

165.647

125.423

46.599

Topological Data

CS and VS

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

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_2L_2_108053_2D_bgbmin.cif
# energy = 0.675066
#FD = 31.66 T-atoms/1000 Angstroms^3

_cell_length_a           8.4070
_cell_length_b           10.6967
_cell_length_c           8.8802
_cell_angle_alpha        165.6474
_cell_angle_beta         125.4227
_cell_angle_gamma        46.5986
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16111 0.66150 0.00555
O O_11_1 0.19262 0.25755 0.70999
O O_12_1 0.34250 0.12365 0.34486
O O_12_2 0.10259 0.13828 -0.04416
Si Si2 0.25695 0.29198 0.31539
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.675066

_iza_sc_FrameworkDensity = 31.658776

_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 0.161111 0.661497 0.005555
EDGE 1 0.161111 1.661497 1.005555
EDGE 1 0.256952 0.291978 -0.684614
EDGE 1 -0.256952 0.708022 -0.315386
EDGE 1 0.161111 -0.338503 -0.994445
ATOM 2 4 0.256952 0.291978 0.315386
EDGE 2 -0.256952 1.708022 1.684614
EDGE 2 0.743048 -0.291978 -0.315386
EDGE 2 0.161111 0.661497 1.005555
EDGE 2 -0.161111 0.338503 -0.005555

#MMJT_TO_anneal_parms 21 8.406967615 10.696658500 8.880223062 2.891091804 2.189039662 0.813299688 0.161110664 0.661496576 0.005554657 0.256951662 0.291977960 0.315386386 0.192619928 0.257546915 0.709985549 0.342496922 0.123648724 0.344857374 0.102590081 0.138282086 -0.044164202 0.675065580
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 2 1
# 0 12 1
# 1 17 1
# 1 18 1

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2L_2_108053

CIF file

CGD file