Viewer

2L_2_438670

Structure Data

Name

2L_2_438670

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

14.507

UC volume (Å³)

275.724

avg. TD₁₀

216

Lattice Parameters

6.983

9.386

10.797

27.555

78.431

65.841

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_438670_2D_bgbmin.cif
# energy = 0.599087
#FD = 14.51 T-atoms/1000 Angstroms^3

_cell_length_a           6.9834
_cell_length_b           9.3857
_cell_length_c           10.7969
_cell_angle_alpha        27.5546
_cell_angle_beta         78.4313
_cell_angle_gamma        65.8407
_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 0.00097 0.00702 0.35404
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.23964 -0.00221 0.34861
O O_12_2 0.05922 1.30703 0.37567
O O_12_3 0.20893 0.61461 -0.04073
Si Si2 0.24751 0.23203 0.29556
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.599087

_iza_sc_FrameworkDensity = 14.507241

_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 0.000965 0.007015 0.354036
EDGE 1 -0.000965 -0.007015 0.645964
EDGE 1 0.247510 0.232030 0.295556
EDGE 1 -0.247510 -0.232030 0.704444
EDGE 1 -0.247510 0.767970 -0.295556
ATOM 2 4 0.247510 0.232030 0.295556
EDGE 2 0.752490 -0.232030 0.704444
EDGE 2 0.000965 0.007015 0.354036
EDGE 2 -0.000965 -0.007015 0.645964
EDGE 2 -0.000965 0.992985 -0.354036

#MMJT_TO_anneal_parms 21 6.983419442 9.385703414 10.796875827 0.480918659 1.368883994 1.149137681 0.000965189 0.007015255 0.354036388 0.247510392 0.232029537 0.295556287 0.239641918 -0.002209587 0.348607846 0.059218335 1.307030570 0.375665314 0.208927621 0.614613979 -0.040725608 0.599086517
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 10 1
# 0 12 1
# 1 19 1

Viewer

2L_2_438670

CIF file

CGD file