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85L_2_1269

Structure Data

Name

85L_2_1269

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.90

FD (T/1000 Å³)

18.135

UC volume (Å³)

882.289

avg. TD₁₀

463

Lattice Parameters

7.222

16.918

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 28 34 45 55 66 81 93 100 111 125 134 143
VS T1	4.7_{2}.4.7_{3}.4.7_{3}
CS T2	1 4 9 19 33 44 55 66 74 86 98 106 118 130 138 150
VS T2	4.7.4.7_{3}.4.8

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_85L_2_1269_2D_bgbmin.cif
# energy = 0.899085
#FD = 18.13 T-atoms/1000 Angstroms^3

_cell_length_a           7.2216
_cell_length_b           7.2216
_cell_length_c           16.9178
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n:1'
_symmetry_Int_Tables_number 85

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04899 0.18646 0.24475
O O_11_1 0.50000 0.50000 0.29939
O O_11_2 -0.15325 0.29368 0.25959
O O_12_1 0.15879 0.10515 0.15845
Si Si2 0.15056 0.25130 0.08663
O O_22_1 -0.05806 0.27216 0.10147
O O_22_2 0.25000 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 0.899085

_iza_sc_FrameworkDensity = 18.134669

_iza_sc_avgTD10 = 462.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 33 44 55 66 74 86 98 106 118 130 138 150 
1 4 9 19 28 34 45 55 66 81 93 100 111 125 134 143

loop_
_iza_sc_VertexSymbols
4.7.4.7_{3}.4.8
4.7_{2}.4.7_{3}.4.7_{3}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.048991 0.186464 0.244747
EDGE 1 -0.048991 -0.186464 0.244747
EDGE 1 0.313536 0.548991 0.244747
EDGE 1 0.150560 0.251298 0.086632
EDGE 1 -0.313536 0.451009 0.244747
ATOM 2 4 0.150560 0.251298 0.086632
EDGE 2 0.248702 0.650560 0.086632
EDGE 2 0.349440 0.248702 -0.086632
EDGE 2 0.048991 0.186464 0.244747
EDGE 2 -0.248702 0.349440 0.086632

#MMJT_TO_anneal_parms 18 7.221606400 16.917754518 0.048991059 0.186463531 0.244747417 0.150559591 0.251297712 0.086631619 0.299390966 -0.153250036 0.293682580 0.259587324 0.158785574 0.105147830 0.158447928 -0.058060122 0.272157587 0.101469907 0.899084793
# Graph Descriptor
# 85
# 2
# 0 0 
# 5
# 0 1 0
# 0 5 0
# 0 0 1
# 1 5 1
# 1 9 1

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85L_2_1269

CIF file

CGD file