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2L_2_57933

Structure Data

Name

2L_2_57933

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.78

FD (T/1000 Å³)

32.520

UC volume (Å³)

123.003

avg. TD₁₀

565

Lattice Parameters

11.461

9.541

2.931

92.003

68.844

149.535

Topological Data

CS and VS

CS T1	1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170
VS T1	6.6.6.6_{2}.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_57933_2D_bgbmin.cif
# energy = 0.778621
#FD = 32.52 T-atoms/1000 Angstroms^3

_cell_length_a           11.4608
_cell_length_b           9.5406
_cell_length_c           2.9307
_cell_angle_alpha        92.0032
_cell_angle_beta         68.8442
_cell_angle_gamma        149.5349
_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 0.28941 0.11340 0.00778
O O_11_1 0.28631 0.19715 0.52165
O O_12_1 -0.01142 1.27216 0.53135
O O_12_2 0.56545 0.29078 0.51651
Si Si2 0.23793 0.63698 0.99671
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.778621

_iza_sc_FrameworkDensity = 32.519500

_iza_sc_avgTD10 = 564.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170 
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.289410 0.113402 0.007785
EDGE 1 0.289410 0.113402 1.007785
EDGE 1 -0.237931 -0.636985 1.003289
EDGE 1 0.762069 0.363015 -0.996711
EDGE 1 0.289410 0.113402 -0.992215
ATOM 2 4 0.237931 0.636985 0.996711
EDGE 2 -0.237931 0.363015 1.003289
EDGE 2 0.762069 1.363015 1.003289
EDGE 2 -0.289410 -0.113402 1.992215
EDGE 2 0.710590 0.886598 -0.007785

#MMJT_TO_anneal_parms 21 11.460821708 9.540588360 2.930695596 1.605759256 1.201558000 2.609876427 0.289409745 0.113401514 0.007784709 0.237930946 0.636984743 0.996710546 0.286313193 0.197152940 0.521645544 -0.011423621 1.272155962 0.531345034 0.565450698 0.290777244 0.516508407 0.778620551
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 11 1
# 0 21 1
# 1 14 1
# 1 26 1

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2L_2_57933

CIF file

CGD file