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85L_2_12782

Structure Data

Name

85L_2_12782

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

8.358

UC volume (Å³)

1914.288

avg. TD₁₀

270

Lattice Parameters

10.261

18.183

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_12782_2D_bgbmin.cif
# energy = 0.020472
#FD = 8.36 T-atoms/1000 Angstroms^3

_cell_length_a           10.2605
_cell_length_b           10.2605
_cell_length_c           18.1832
_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 0.35402 0.35395 0.08847
O O_12_1 0.24994 0.25002 0.12177
O O_12_2 -0.00006 0.18252 0.11596
O O_12_3 0.50001 0.31734 0.11595
O O_12_4 0.15071 0.15074 -0.00002
Si Si2 0.14595 0.14599 0.08845

_iza_sc_Energy_eV_TO2 = 0.020472

_iza_sc_FrameworkDensity = 8.358272

_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 0.354022 0.353945 0.088469
EDGE 1 0.145954 0.145987 0.088448
EDGE 1 0.354013 0.645954 0.088448
EDGE 1 0.645987 0.354046 0.088448
EDGE 1 0.354046 0.354013 -0.088448
ATOM 2 4 0.145954 0.145987 0.088448
EDGE 2 0.354022 0.353945 0.088469
EDGE 2 -0.146055 0.145978 0.088469
EDGE 2 0.146055 -0.145978 0.088469
EDGE 2 0.145978 0.146055 -0.088469

#MMJT_TO_anneal_parms 20 10.260455756 18.183193784 0.354021647 0.353945134 0.088469142 0.145953501 0.145987481 0.088448259 0.249935532 0.250018241 0.121767885 -0.000063493 0.182520675 0.115963221 0.500012875 0.317341086 0.115954656 0.150708577 0.150742498 -0.000016710 0.020471934
# Graph Descriptor
# 85
# 2
# 0 0 
# 4
# 0 0 1
# 0 5 1
# 0 7 1
# 0 9 1

Viewer

85L_2_12782

CIF file

CGD file