Viewer

53L_2_1525

Structure Data

Name

53L_2_1525

Type Code

cqd

Spacegroup

P m n a

Energy (eV/TO₂)

0.83

FD (T/1000 Å³)

21.966

UC volume (Å³)

728.391

avg. TD₁₀

201

Lattice Parameters

9.544

6.683

11.420

90.000

Topological Data

CS and VS

CS T1	1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55
VS T1	3.4.4.8.0.0
CS T2	1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54
VS T2	3.4.3.8.0.0

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_53L_2_1525_2D_bgbmin.cif
# energy = 0.833882
#FD = 21.97 T-atoms/1000 Angstroms^3

_cell_length_a           9.5439
_cell_length_b           6.6829
_cell_length_c           11.4202
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13787 0.37182 0.25000
O O_11_1 0.25000 0.54210 0.25000
O O_11_2 0.00000 0.49469 0.23971
O O_12_1 0.13561 0.14996 0.19008
O O_12_2 0.18981 0.33103 0.39138
Si Si2 0.16243 0.20614 0.06657
O O_22_1 0.20014 1.00000 0.00000
O O_22_2 0.00000 0.30063 0.02960

_iza_sc_Energy_eV_TO2 = 0.833882

_iza_sc_FrameworkDensity = 21.966134

_iza_sc_avgTD10 = 200.000

loop_
_iza_sc_CoordinationSequence
1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54 
1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55

loop_
_iza_sc_VertexSymbols
3.4.3.8.0.0
3.4.4.8.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.137870 0.371818 0.249995
EDGE 1 0.362130 0.371818 0.250005
EDGE 1 -0.137870 0.371818 0.249995
EDGE 1 0.162432 0.206137 0.066573
EDGE 1 0.337568 0.206137 0.433427
ATOM 2 4 0.162432 0.206137 0.066573
EDGE 2 0.162432 -0.206137 -0.066573
EDGE 2 -0.162432 0.206137 0.066573
EDGE 2 0.137870 0.371818 0.249995
EDGE 2 0.362130 0.371818 0.250005

#MMJT_TO_anneal_parms 21 9.543904020 6.682923920 11.420201716 0.137869588 0.371818465 0.249995107 0.162431691 0.206136925 0.066573267 0.542103625 0.494690425 0.239706765 0.135608095 0.149961383 0.190079973 0.189813167 0.331029855 0.391378856 0.200135720 0.300625489 0.029599635 0.833881557
# Graph Descriptor
# 53
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 3 1
# 1 6 1
# 1 21 1

Viewer

53L_2_1525

CIF file

CGD file