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2L_2_54398

Structure Data

Name

2L_2_54398

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

31.425

UC volume (Å³)

127.286

avg. TD₁₀

382

Lattice Parameters

15.665

7.956

3.036

81.820

110.180

156.219

Topological Data

CS and VS

CS T1	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.8_{8}.4.8_{12}.4.8_{12}
CS T2	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.4.4.0.6_{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_54398_2D_bgbmin.cif
# energy = 0.470463
#FD = 31.42 T-atoms/1000 Angstroms^3

_cell_length_a           15.6647
_cell_length_b           7.9562
_cell_length_c           3.0357
_cell_angle_alpha        81.8201
_cell_angle_beta         110.1798
_cell_angle_gamma        156.2192
_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 0.16505 0.99865 0.29243
O O_11_1 0.21790 0.99615 0.88757
O O_12_1 0.33210 0.46461 1.40235
O O_12_2 0.13264 0.46621 1.04861
Si Si2 0.24906 0.49891 0.99973
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.470463

_iza_sc_FrameworkDensity = 31.424869

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.165047 0.998650 0.292431
EDGE 1 0.165047 0.998650 1.292431
EDGE 1 0.249061 1.498907 -0.000274
EDGE 1 -0.249061 0.501093 0.000274
EDGE 1 0.165047 0.998650 -0.707569
ATOM 2 4 0.249061 0.498907 0.999726
EDGE 2 -0.249061 -0.498907 0.000274
EDGE 2 0.750939 1.501093 1.000274
EDGE 2 0.165047 -0.001350 1.292431
EDGE 2 -0.165047 0.001350 0.707569

#MMJT_TO_anneal_parms 21 15.664683195 7.956181509 3.035740908 1.428030098 1.923000264 2.726538981 0.165046618 0.998649625 0.292431341 0.249061316 0.498906501 0.999725672 0.217902090 0.996148132 0.887570651 0.332100406 0.464613147 1.402350265 0.132638142 0.466211196 1.048610313 0.470463407
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 5 1
# 0 13 1
# 1 10 1
# 1 26 1

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2L_2_54398

CIF file

CGD file