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2L_2_110377

Structure Data

Name

2L_2_110377

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.49

FD (T/1000 Å³)

32.585

UC volume (Å³)

122.758

avg. TD₁₀

382

Lattice Parameters

6.589

7.713

8.478

159.075

82.327

109.556

Topological Data

CS and VS

CS T1	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.4.4.0.6_{2}.6_{2}
CS T2	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.8_{8}.4.8_{12}.4.8_{12}

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_110377_2D_bgbmin.cif
# energy = 0.485016
#FD = 32.58 T-atoms/1000 Angstroms^3

_cell_length_a           6.5891
_cell_length_b           7.7132
_cell_length_c           8.4780
_cell_angle_alpha        159.0753
_cell_angle_beta         82.3267
_cell_angle_gamma        109.5563
_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 0.18990 0.11083 0.26452
O O_11_1 0.24981 -0.19235 0.84706
O O_12_1 0.34085 0.06781 1.36144
O O_12_2 0.11517 1.34688 1.05734
Si Si2 0.24687 0.48204 0.98481
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.485016

_iza_sc_FrameworkDensity = 32.584721

_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 0.189896 0.110829 0.264516
EDGE 1 0.189896 1.110829 1.264516
EDGE 1 0.246871 -0.517956 -0.015191
EDGE 1 -0.246871 -0.482044 0.015191
EDGE 1 0.189896 -0.889171 -0.735484
ATOM 2 4 0.246871 0.482044 0.984809
EDGE 2 -0.246871 -0.482044 0.015191
EDGE 2 0.753129 0.517956 1.015191
EDGE 2 0.189896 1.110829 1.264516
EDGE 2 -0.189896 -0.110829 0.735484

#MMJT_TO_anneal_parms 21 6.589066826 7.713168093 8.478007461 2.776388177 1.436871897 1.912118084 0.189896373 0.110829335 0.264516272 0.246870874 0.482044457 0.984808808 0.249809220 -0.192354176 0.847062950 0.340846724 0.067805959 1.361439455 0.115172320 1.346883830 1.057336427 0.485016099
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 8 1
# 0 10 1
# 1 10 1
# 1 23 1

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2L_2_110377

CIF file

CGD file