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81L_2_4941

Structure Data

Name

81L_2_4941

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

8.983

UC volume (Å³)

890.537

avg. TD₁₀

194

Lattice Parameters

7.526

15.721

90.000

Topological Data

CS and VS

CS T1	1 4 7 7 12 21 19 24 33 27 36 45 35 48 57 43
VS T1	3.12_{16}.4.12_{8}.4.12_{8}
CS T2	1 4 6 10 15 13 26 25 21 42 33 29 58 41 37 74
VS T2	3.4.3.4.5.5_{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_81L_2_4941_2D_bgbmin.cif
# energy = 0.426168
#FD = 8.98 T-atoms/1000 Angstroms^3

_cell_length_a           7.5264
_cell_length_b           7.5264
_cell_length_c           15.7209
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4'
_symmetry_Int_Tables_number 81

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20207 0.00001 0.41010
O O_11_1 0.00000 0.00000 0.42472
O O_12_1 0.19179 0.19134 0.36015
O O_12_2 -0.19179 -0.18202 0.63754
O O_12_3 0.00207 0.31284 0.49940
Si Si2 0.00171 0.29932 0.39418
O O_22_1 0.50000 0.00000 0.64416

_iza_sc_Energy_eV_TO2 = 0.426168

_iza_sc_FrameworkDensity = 8.983377

_iza_sc_avgTD10 = 193.500

loop_
_iza_sc_CoordinationSequence
1 4 6 10 15 13 26 25 21 42 33 29 58 41 37 74 
1 4 7 7 12 21 19 24 33 27 36 45 35 48 57 43

loop_
_iza_sc_VertexSymbols
3.4.3.4.5.5_{2}
3.12_{16}.4.12_{8}.4.12_{8}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.202073 0.000012 0.410098
EDGE 1 -0.202073 -0.000012 0.410098
EDGE 1 0.001710 0.299319 0.394178
EDGE 1 -0.001710 -0.299319 0.394178
EDGE 1 0.299319 -0.001710 0.605822
ATOM 2 4 0.001710 0.299319 0.394178
EDGE 2 -0.001710 0.700681 0.394178
EDGE 2 0.202073 0.000012 0.410098
EDGE 2 -0.202073 -0.000012 0.410098
EDGE 2 -0.000012 0.202073 0.589902

#MMJT_TO_anneal_parms 19 7.526382987 15.720912109 0.202073017 0.000012411 0.410098148 0.001709937 0.299318875 0.394178417 0.424715385 0.191789997 0.191336124 0.360150856 -0.191788393 -0.182024089 0.637538114 0.002072381 0.312837273 0.499399278 0.644160817 0.426167806
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 3 1
# 0 16 1
# 1 6 1

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81L_2_4941

CIF file

CGD file