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2L_2_57259

Structure Data

Name

2L_2_57259

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

32.538

UC volume (Å³)

122.932

avg. TD₁₀

565

Lattice Parameters

11.410

9.784

2.920

75.857

113.094

154.710

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_57259_2D_bgbmin.cif
# energy = 0.785513
#FD = 32.54 T-atoms/1000 Angstroms^3

_cell_length_a           11.4104
_cell_length_b           9.7843
_cell_length_c           2.9195
_cell_angle_alpha        75.8567
_cell_angle_beta         113.0942
_cell_angle_gamma        154.7104
_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 0.25489 0.07944 0.23610
O O_11_1 0.25933 0.17178 0.66827
O O_12_1 0.02430 1.30195 0.75809
O O_12_2 0.52826 0.24927 0.39481
Si Si2 0.24804 0.64693 0.58288
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 = 0.785513

_iza_sc_FrameworkDensity = 32.537992

_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 0.254893 0.079443 0.236095
EDGE 1 0.254893 0.079443 1.236095
EDGE 1 -0.248037 -0.646928 0.417120
EDGE 1 0.751963 0.353072 0.417120
EDGE 1 0.254893 0.079443 -0.763905
ATOM 2 4 0.248037 0.646928 0.582880
EDGE 2 -0.248037 0.353072 -0.582880
EDGE 2 0.751963 1.353072 1.417120
EDGE 2 -0.254893 -0.079443 0.763905
EDGE 2 0.745107 0.920557 0.763905

#MMJT_TO_anneal_parms 21 11.410400163 9.784304963 2.919524162 1.323948768 1.973865580 2.700205930 0.254892733 0.079443473 0.236095487 0.248036719 0.646928365 0.582879595 0.259330445 0.171779707 0.668270025 0.024297642 1.301950472 0.758087187 0.528259591 0.249269767 0.394814947 0.785512694
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 10 1
# 0 22 1
# 1 12 1
# 1 26 1

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2L_2_57259

CIF file

CGD file