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85L_2_1695

Structure Data

Name

85L_2_1695

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

13.842

UC volume (Å³)

1155.887

avg. TD₁₀

270

Lattice Parameters

7.246

22.015

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_1695_2D_bgbmin.cif
# energy = 0.010708
#FD = 13.84 T-atoms/1000 Angstroms^3

_cell_length_a           7.2460
_cell_length_b           7.2460
_cell_length_c           22.0150
_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 0.20750 0.00005 0.19423
O O_11_1 0.50000 0.50000 0.16647
O O_11_2 0.31716 -0.18277 0.17164
O O_12_1 0.19700 0.00009 0.26728
Si Si2 0.20749 0.00001 0.34033
O O_22_1 0.50000 0.50000 0.36809
O O_22_2 0.31720 -0.18278 0.36290

_iza_sc_Energy_eV_TO2 = 0.010708

_iza_sc_FrameworkDensity = 13.842161

_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 0.207505 0.000049 0.194230
EDGE 1 -0.207505 -0.000049 0.194230
EDGE 1 0.499951 -0.292495 0.194230
EDGE 1 0.207493 0.000010 0.340325
EDGE 1 0.500049 0.292495 0.194230
ATOM 2 4 0.207493 0.000010 0.340325
EDGE 2 -0.207493 -0.000010 0.340325
EDGE 2 0.499990 -0.292507 0.340325
EDGE 2 0.207505 0.000049 0.194230
EDGE 2 0.500010 0.292507 0.340325

#MMJT_TO_anneal_parms 19 7.246009101 22.014982475 0.207504738 0.000049044 0.194229999 0.207492777 0.000009995 0.340325404 0.166471182 0.317155016 -0.182774874 0.171639771 0.196995887 0.000089798 0.267278190 0.368093340 0.317202186 -0.182782972 0.362901966 0.010708166
# Graph Descriptor
# 85
# 2
# 0 0 
# 5
# 0 1 0
# 0 6 0
# 0 0 1
# 1 1 1
# 1 6 1

Viewer

85L_2_1695

CIF file

CGD file