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2L_2_112904

Structure Data

Name

2L_2_112904

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.81

FD (T/1000 Å³)

33.333

UC volume (Å³)

120.001

avg. TD₁₀

565

Lattice Parameters

18.997

9.544

9.031

161.850

18.022

165.063

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_112904_2D_bgbmin.cif
# energy = 0.806940
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           18.9970
_cell_length_b           9.5441
_cell_length_c           9.0310
_cell_angle_alpha        161.8498
_cell_angle_beta         18.0217
_cell_angle_gamma        165.0628
_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 0.23615 0.45329 0.14524
O O_11_1 0.24305 -0.04092 0.54769
O O_12_1 0.04144 1.01272 0.65970
O O_12_2 0.51714 -0.04704 0.18851
Si Si2 0.25828 0.52268 0.61036
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.806940

_iza_sc_FrameworkDensity = 33.333101

_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 0.236154 0.453294 0.145241
EDGE 1 0.236154 1.453294 1.145241
EDGE 1 -0.258276 -0.522679 0.389644
EDGE 1 0.741724 1.477321 0.389644
EDGE 1 0.236154 -0.546706 -0.854759
ATOM 2 4 0.258276 0.522679 0.610356
EDGE 2 -0.258276 0.477321 1.389644
EDGE 2 0.741724 0.477321 -0.610356
EDGE 2 -0.236154 -0.453294 0.854759
EDGE 2 0.763846 1.546706 0.854759

#MMJT_TO_anneal_parms 21 18.997000331 9.544107086 9.031027797 2.824812314 0.314538015 2.880889628 0.236153694 0.453294004 0.145240534 0.258276002 0.522679322 0.610355628 0.243054856 -0.040924932 0.547687616 0.041444562 1.012716588 0.659704879 0.517137402 -0.047039534 0.188508425 0.806939995
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 10 1
# 0 25 1
# 1 14 1
# 1 21 1

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2L_2_112904

CIF file

CGD file