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85L_2_8286

Structure Data

Name

85L_2_8286

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.58

FD (T/1000 Å³)

16.908

UC volume (Å³)

946.331

avg. TD₁₀

222

Lattice Parameters

9.591

10.289

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_85L_2_8286_2D_bgbmin.cif
# energy = 0.582493
#FD = 16.91 T-atoms/1000 Angstroms^3

_cell_length_a           9.5905
_cell_length_b           9.5905
_cell_length_c           10.2887
_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 0.12487 0.32305 0.18863
O O_11_1 -0.03747 0.29934 0.24794
O O_12_1 0.14658 0.38685 0.05415
O O_12_2 0.29556 0.32108 -0.14315
Si Si2 0.30490 0.40572 0.00001
O O_22_1 0.33952 0.55817 -0.06643

_iza_sc_Energy_eV_TO2 = 0.582493

_iza_sc_FrameworkDensity = 16.907574

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.124869 0.323051 0.188627
EDGE 1 0.176949 0.624869 0.188627
EDGE 1 0.304899 0.405721 0.000011
EDGE 1 0.195101 0.094279 -0.000011
EDGE 1 -0.176949 0.375131 0.188627
ATOM 2 4 0.304899 0.405721 0.000011
EDGE 2 0.405721 0.695101 -0.000011
EDGE 2 0.124869 0.323051 0.188627
EDGE 2 0.375131 0.176949 -0.188627
EDGE 2 0.594279 0.304899 -0.000011

#MMJT_TO_anneal_parms 20 9.590473325 10.288654885 0.124869126 0.323050593 0.188626770 0.304898798 0.405721273 0.000011006 -0.037466624 0.299336732 0.247939570 0.146579566 0.386846452 0.054154147 0.295563523 0.321081023 -0.143153458 0.339518346 0.558169504 -0.066428199 0.582492970
# Graph Descriptor
# 85
# 2
# 0 0 
# 4
# 0 5 0
# 0 0 1
# 0 9 1
# 1 21 1

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85L_2_8286

CIF file

CGD file