Viewer

2L_2_438598

Structure Data

Name

2L_2_438598

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

7.769

UC volume (Å³)

514.892

avg. TD₁₀

216

Lattice Parameters

17.130

10.511

5.057

139.600

77.572

116.623

Topological Data

CS and VS

CS T1	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T2	3.6.4.6.0.0

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_2L_2_438598_2D_bgbmin.cif
# energy = 0.643954
#FD = 7.77 T-atoms/1000 Angstroms^3

_cell_length_a           17.1298
_cell_length_b           10.5112
_cell_length_c           5.0566
_cell_angle_alpha        139.6001
_cell_angle_beta         77.5722
_cell_angle_gamma        116.6227
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07498 0.00009 0.28104
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.10028 0.25998 0.61516
O O_12_2 -0.02787 1.17180 0.19481
O O_12_3 -0.08828 1.10801 0.62685
Si Si2 0.00000 0.26352 0.61758
O O_22_1 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.643954

_iza_sc_FrameworkDensity = 7.768671

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65 
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.074982 0.000091 0.281044
EDGE 1 -0.074982 -0.000091 0.718956
EDGE 1 0.000001 0.263519 0.617579
EDGE 1 -0.000001 -0.263519 -0.617579
EDGE 1 -0.000001 -0.263519 0.382421
ATOM 2 4 0.000001 0.263519 0.617579
EDGE 2 -0.000001 0.736481 1.382421
EDGE 2 0.074982 0.000091 0.281044
EDGE 2 -0.074982 -0.000091 -0.281044
EDGE 2 -0.074982 -0.000091 0.718956

#MMJT_TO_anneal_parms 21 17.129769745 10.511207832 5.056569309 2.436480728 1.353889497 2.035450555 0.074982198 0.000091407 0.281044448 0.000001453 0.263519164 0.617579329 0.100280407 0.259976210 0.615161195 -0.027868837 1.171801888 0.194806812 -0.088284316 1.108011144 0.626849617 0.643953815
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 9 1
# 0 10 1
# 1 14 1

Viewer

2L_2_438598

CIF file

CGD file