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85L_2_1402

Structure Data

Name

85L_2_1402

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

15.504

UC volume (Å³)

1031.971

avg. TD₁₀

270

Lattice Parameters

7.251

19.628

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77
VS T1	4.4.4.8.4.8

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_1402_2D_bgbmin.cif
# energy = 0.020510
#FD = 15.50 T-atoms/1000 Angstroms^3

_cell_length_a           7.2510
_cell_length_b           7.2510
_cell_length_c           19.6278
_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 0.00002 0.20790 0.16550
O O_11_1 0.50000 0.50000 0.13478
O O_11_2 -0.18267 0.31729 0.13998
O O_12_1 0.30134 0.50004 0.24745
Si Si2 0.29209 0.50000 0.32940
O O_22_1 0.00000 0.00000 0.36013
O O_22_2 0.18269 0.31733 0.35492

_iza_sc_Energy_eV_TO2 = 0.020510

_iza_sc_FrameworkDensity = 15.504178

_iza_sc_avgTD10 = 269.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77 
1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8
4.4.4.8.4.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000021 0.207897 0.165504
EDGE 1 -0.000021 -0.207897 0.165504
EDGE 1 0.292103 0.500021 0.165504
EDGE 1 -0.000000 0.207905 0.329402
EDGE 1 -0.292103 0.499979 0.165504
ATOM 2 4 0.292095 0.500000 0.329402
EDGE 2 0.707905 0.500000 0.329402
EDGE 2 0.000000 0.792095 0.329402
EDGE 2 0.292103 0.500021 0.165504
EDGE 2 -0.000000 0.207905 0.329402

#MMJT_TO_anneal_parms 19 7.251032839 19.627794194 0.000021103 0.207896503 0.165504177 0.292094926 0.499999698 0.329401957 0.134776969 -0.182665463 0.317294557 0.139984939 0.301342327 0.500042165 0.247452375 0.360131879 0.182689215 0.317325267 0.354923310 0.020510491
# Graph Descriptor
# 85
# 2
# 0 0 
# 5
# 0 1 0
# 0 5 0
# 0 8 1
# 1 4 1
# 1 5 1

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85L_2_1402

CIF file

CGD file