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2L_2_56054

Structure Data

Name

2L_2_56054

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.74

FD (T/1000 Å³)

32.875

UC volume (Å³)

121.673

avg. TD₁₀

565

Lattice Parameters

13.026

11.001

2.913

120.642

53.551

158.510

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_56054_2D_bgbmin.cif
# energy = 0.742234
#FD = 32.88 T-atoms/1000 Angstroms^3

_cell_length_a           13.0260
_cell_length_b           11.0005
_cell_length_c           2.9129
_cell_angle_alpha        120.6417
_cell_angle_beta         53.5510
_cell_angle_gamma        158.5099
_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 0.25776 0.08406 0.12391
O O_11_1 0.25918 0.17343 0.79277
O O_12_1 0.02449 1.30082 -0.01355
O O_12_2 0.53556 0.25898 0.83964
Si Si2 0.24693 0.64429 0.30386
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 = 0.742234

_iza_sc_FrameworkDensity = 32.875025

_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 0.257756 0.084057 0.123910
EDGE 1 0.257756 0.084057 1.123910
EDGE 1 -0.246927 -0.644290 -0.303856
EDGE 1 0.753073 0.355710 -0.303856
EDGE 1 0.257756 0.084057 -0.876090
ATOM 2 4 0.246927 0.644290 0.303856
EDGE 2 -0.246927 0.355710 1.696144
EDGE 2 0.753073 1.355710 -0.303856
EDGE 2 -0.257756 -0.084057 -0.123910
EDGE 2 0.742244 0.915943 -0.123910

#MMJT_TO_anneal_parms 21 13.025999543 11.000539811 2.912880896 2.105594748 0.934641400 2.766519124 0.257755541 0.084056684 0.123910010 0.246926661 0.644289630 0.303856307 0.259175556 0.173431795 0.792768558 0.024486808 1.300815576 -0.013547949 0.535563649 0.258977001 0.839640225 0.742233569
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 9 1
# 0 21 1
# 1 14 1
# 1 24 1

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2L_2_56054

CIF file

CGD file