Viewer

51L_2_226

Structure Data

Name

51L_2_226

Type Code

n/a

Spacegroup

P m m a

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

3.147

UC volume (Å³)

5084.101

avg. TD₁₀

137

Lattice Parameters

41.242

44.334

2.781

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16
VS T1	4.4.4.4.8.0

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_51L_2_226_1D_bgbmin.cif
# energy = 0.097223
#FD = 3.15 T-atoms/1000 Angstroms^3

_cell_length_a           41.2420
_cell_length_b           44.3339
_cell_length_c           2.7806
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03917 0.09008 0.99927
O O_11_1 0.05183 0.10586 1.49877
O O_11_2 0.00000 0.09079 1.00000
O O_12_1 0.05077 0.05518 1.00055
Si Si2 0.08366 0.03519 0.00119
O O_22_1 0.10347 0.04218 -0.49833
O O_22_2 0.07325 0.00000 0.00024

_iza_sc_Energy_eV_TO2 = 0.097223

_iza_sc_FrameworkDensity = 3.147095

_iza_sc_avgTD10 = 136.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16 
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16

loop_
_iza_sc_VertexSymbols
4.4.4.4.8.0
4.4.4.4.8.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.039167 0.090080 0.999266
EDGE 1 0.039167 0.090080 1.999266
EDGE 1 -0.039167 0.090080 1.000734
EDGE 1 0.083662 0.035187 1.001194
EDGE 1 0.039167 0.090080 -0.000734
ATOM 2 4 0.083662 0.035187 0.001194
EDGE 2 0.083662 0.035187 1.001194
EDGE 2 0.083662 -0.035187 0.001194
EDGE 2 0.039167 0.090080 -0.000734
EDGE 2 0.083662 0.035187 -0.998806

#MMJT_TO_anneal_parms 21 41.241963982 44.333920809 2.780575133 0.039166628 0.090079593 0.999265581 0.083662080 0.035187165 0.001193536 0.051826259 0.105855920 1.498767857 0.090785118 0.050766788 0.055177201 1.000552930 0.103466715 0.042181352 -0.498332001 0.073250328 0.000238931 0.097222985
# Graph Descriptor
# 51
# 2
# 0 0 
# 5
# 0 1 0
# 0 11 0
# 0 1 1
# 1 1 1
# 1 18 1

Viewer

51L_2_226

CIF file

CGD file