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5L_2_27127

Structure Data

Name

5L_2_27127

Type Code

kgm

Spacegroup

C 2

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

11.715

UC volume (Å³)

512.160

avg. TD₁₀

250

Lattice Parameters

22.229

4.860

33.154

90.000

171.780

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62
VS T1	3.3.6.6.0.0

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_5L_2_27127_2D_bgbmin.cif
# energy = 0.709435
#FD = 11.72 T-atoms/1000 Angstroms^3

_cell_length_a           22.2293
_cell_length_b           4.8603
_cell_length_c           33.1541
_cell_angle_alpha        90.0000
_cell_angle_beta         171.7796
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2'
_symmetry_Int_Tables_number 5

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21939 0.00000 0.49871
O O_11_1 0.33834 0.16444 0.53726
O O_12_1 0.20189 0.54331 0.83283
O O_12_2 0.21092 0.17173 0.77705
Si Si2 0.50000 0.35818 1.00000

_iza_sc_Energy_eV_TO2 = 0.709435

_iza_sc_FrameworkDensity = 11.715097

_iza_sc_avgTD10 = 249.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62 
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62

loop_
_iza_sc_VertexSymbols
3.3.6.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.219386 0.000000 0.498707
EDGE 1 0.280614 0.500000 0.501293
EDGE 1 1.000000 -0.141819 1.000000
EDGE 1 -0.500000 0.358181 0.000000
EDGE 1 0.280614 -0.500000 0.501293
ATOM 2 4 0.500000 0.358181 1.000000
EDGE 2 -0.280614 0.500000 0.498707
EDGE 2 -0.219386 0.000000 0.501293
EDGE 2 1.280614 0.500000 1.501293
EDGE 2 1.219386 0.000000 1.498707

#MMJT_TO_anneal_parms 16 22.229316754 4.860281681 33.154135295 2.998119350 0.219386137 0.498706542 0.358181212 0.338337698 0.164443939 0.537261914 0.201890195 0.543309756 0.832833307 0.210917641 0.171729401 0.777053684 0.709434599
# Graph Descriptor
# 5
# 2
# 0 6 
# 3
# 0 22 0
# 0 6 1
# 0 16 1

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5L_2_27127

CIF file

CGD file