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2L_2_58034

Structure Data

Name

2L_2_58034

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.74

FD (T/1000 Å³)

31.702

UC volume (Å³)

126.174

avg. TD₁₀

565

Lattice Parameters

14.434

12.356

2.910

52.648

131.745

160.898

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_58034_2D_bgbmin.cif
# energy = 0.741213
#FD = 31.70 T-atoms/1000 Angstroms^3

_cell_length_a           14.4342
_cell_length_b           12.3561
_cell_length_c           2.9097
_cell_angle_alpha        52.6483
_cell_angle_beta         131.7450
_cell_angle_gamma        160.8978
_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 0.25014 0.06481 0.68614
O O_11_1 0.25085 0.15054 0.96742
O O_12_1 0.03082 1.31467 0.14823
O O_12_2 0.52923 0.24431 1.02985
Si Si2 0.24940 0.65056 0.75580
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 = 0.741213

_iza_sc_FrameworkDensity = 31.701895

_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 0.250138 0.064805 0.686140
EDGE 1 0.250138 0.064805 1.686140
EDGE 1 -0.249402 -0.650559 1.244204
EDGE 1 0.750598 0.349441 1.244204
EDGE 1 0.250138 0.064805 -0.313860
ATOM 2 4 0.249402 0.650559 0.755796
EDGE 2 -0.249402 0.349441 -0.755796
EDGE 2 0.750598 1.349441 1.244204
EDGE 2 -0.250138 -0.064805 1.313860
EDGE 2 0.749862 0.935195 1.313860

#MMJT_TO_anneal_parms 21 14.434240772 12.356094076 2.909714110 0.918886919 2.299383439 2.808195544 0.250138210 0.064805354 0.686139666 0.249402258 0.650559060 0.755796267 0.250854828 0.150543696 0.967421068 0.030817571 1.314666565 0.148232076 0.529233737 0.244305075 1.029849447 0.741213219
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 11 1
# 0 23 1
# 1 12 1
# 1 26 1

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2L_2_58034

CIF file

CGD file