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51L_2_1770

Structure Data

Name

51L_2_1770

Type Code

n/a

Spacegroup

P m m a

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

2.383

UC volume (Å³)

5036.146

avg. TD₁₀

Lattice Parameters

58.645

32.037

2.680

90.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	4.4.4_{2}.4_{2}.4_{2}.0

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_51L_2_1770_1D_bgbmin.cif
# energy = 0.707160
#FD = 2.38 T-atoms/1000 Angstroms^3

_cell_length_a           58.6455
_cell_length_b           32.0367
_cell_length_c           2.6805
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.02436 0.27266 1.00000
O O_11_1 0.03871 0.26032 1.49217
O O_11_2 0.00000 0.24868 1.00000
O O_12_1 0.02109 0.31924 1.26740
Si Si2 0.00000 0.34689 0.50000
O O_22_1 0.00000 0.37621 1.00000

_iza_sc_Energy_eV_TO2 = 0.707160

_iza_sc_FrameworkDensity = 2.382769

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
4.4.4_{2}.4_{2}.4_{2}.0
4.4.4_{2}.4_{2}.4_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.024359 0.272656 1.000000
EDGE 1 0.024359 0.272656 2.000000
EDGE 1 -0.024359 0.272656 1.000000
EDGE 1 0.000000 0.346888 1.500000
EDGE 1 0.024359 0.272656 -0.000000
ATOM 2 4 0.000000 0.346888 0.500000
EDGE 2 0.000000 0.346888 1.500000
EDGE 2 0.024359 0.272656 -0.000000
EDGE 2 0.000000 0.346888 -0.500000
EDGE 2 -0.024359 0.272656 1.000000

#MMJT_TO_anneal_parms 15 58.645477968 32.036725487 2.680505551 0.024358843 0.272655845 0.999999998 0.346887987 0.038708054 0.260318927 1.492169228 0.248675339 0.021094875 0.319242145 1.267398443 0.376208960 0.707160263
# Graph Descriptor
# 51
# 2
# 0 4 
# 4
# 0 1 0
# 0 11 0
# 0 1 1
# 1 1 1

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51L_2_1770

CIF file

CGD file