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187L_3_142

Structure Data

Name

187L_3_142

Type Code

htb

Spacegroup

187

P -6 m 2

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

4.229

UC volume (Å³)

8513.071

avg. TD₁₀

222

Lattice Parameters

12.844

59.585

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	3.6.4.4.0.0

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_187L_3_142_2D_bgbmin.cif
# energy = 0.448539
#FD = 4.23 T-atoms/1000 Angstroms^3

_cell_length_a           12.8443
_cell_length_b           12.8443
_cell_length_c           59.5847
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 m 2'
_symmetry_Int_Tables_number 187

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33000 0.44755 0.27567
O O_11_1 0.42788 0.57212 0.28916
O O_11_2 0.23253 0.46506 0.26021
O O_12_1 0.40580 0.39532 0.26545
O O_13_1 0.25580 0.32372 0.28831
Si Si2 0.44311 0.33492 0.28785
O O_22_1 0.58467 0.41533 0.29279
O O_22_2 0.41910 0.20955 0.27815
O O_23_1 0.36675 0.30694 0.31351
Si Si3 0.22575 0.23229 0.30728
O O_33_1 0.11950 0.23901 0.32230
O O_33_2 0.18851 0.09426 0.29938

_iza_sc_Energy_eV_TO2 = 0.448539

_iza_sc_FrameworkDensity = 4.228820

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
3.6.4.4.0.0
3.6.4.4.0.0
3.6.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.329999 0.447550 0.275669
EDGE 1 0.552450 0.670001 0.275669
EDGE 1 0.117551 0.447550 0.275669
EDGE 1 0.443112 0.334925 0.287846
EDGE 1 0.225745 0.232293 0.307279
ATOM 2 4 0.443112 0.334925 0.287846
EDGE 2 0.665075 0.556888 0.287846
EDGE 2 0.443112 0.108187 0.287846
EDGE 2 0.225745 0.232293 0.307279
EDGE 2 0.329999 0.447550 0.275669
ATOM 3 4 0.225745 0.232293 0.307279
EDGE 3 0.006547 0.232293 0.307279
EDGE 3 0.225745 -0.006547 0.307279
EDGE 3 0.329999 0.447550 0.275669
EDGE 3 0.443112 0.334925 0.287846

#MMJT_TO_anneal_parms 32 12.844252634 59.584738454 0.329999276 0.447549930 0.275669279 0.443111661 0.334924860 0.287845661 0.225745275 0.232292619 0.307278906 0.572122928 0.289158949 0.465064663 0.260205536 0.405797837 0.395323820 0.265446951 0.255799581 0.323719377 0.288311830 0.415333973 0.292788437 0.209548129 0.278150100 0.366745719 0.306944013 0.313514071 0.239008451 0.322304514 0.094255703 0.299379589 0.448538810
# Graph Descriptor
# 187
# 3
# 0 0 0 
# 9
# 0 22 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 22 1
# 1 25 1
# 1 0 2
# 2 23 2
# 2 25 2

Viewer

187L_3_142

CIF file

CGD file