Viewer

53L_2_1526

Structure Data

Name

53L_2_1526

Type Code

cqd

Spacegroup

P m n a

Energy (eV/TO₂)

0.14

FD (T/1000 Å³)

19.985

UC volume (Å³)

800.618

avg. TD₁₀

201

Lattice Parameters

10.161

8.640

9.119

90.000

Topological Data

CS and VS

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

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_1526_2D_bgbmin.cif
# energy = 0.144002
#FD = 19.98 T-atoms/1000 Angstroms^3

_cell_length_a           10.1612
_cell_length_b           8.6401
_cell_length_c           9.1193
_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 0.14697 0.33292 0.16280
O O_11_1 0.25000 0.44727 0.25000
O O_11_2 0.00000 0.40810 0.12959
O O_12_1 0.22776 0.27827 0.01309
O O_12_2 0.12554 0.18320 0.26930
Si Si2 0.36199 0.17693 0.05329
O O_22_1 0.34151 1.00000 0.00000
O O_22_2 0.50000 0.24521 -0.01539

_iza_sc_Energy_eV_TO2 = 0.144002

_iza_sc_FrameworkDensity = 19.984743

_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 0.146971 0.332919 0.162797
EDGE 1 0.353029 0.332919 0.337203
EDGE 1 -0.146971 0.332919 0.162797
EDGE 1 0.361988 0.176927 0.053290
EDGE 1 0.138012 0.176927 0.446710
ATOM 2 4 0.361988 0.176927 0.053290
EDGE 2 0.361988 -0.176927 -0.053290
EDGE 2 0.638012 0.176927 0.053290
EDGE 2 0.146971 0.332919 0.162797
EDGE 2 0.353029 0.332919 0.337203

#MMJT_TO_anneal_parms 21 10.161170884 8.640070622 9.119276286 0.146971144 0.332919049 0.162796953 0.361988436 0.176927489 0.053290178 0.447271175 0.408102516 0.129590701 0.227763504 0.278271923 0.013092639 0.125538506 0.183203300 0.269295800 0.341506277 0.245206129 -0.015393065 0.144001734
# Graph Descriptor
# 53
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 3 1
# 1 6 1
# 1 24 1

Viewer

53L_2_1526

CIF file

CGD file