Viewer

164L_3_315036

Structure Data

Name

164L_3_315036

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

3.026

UC volume (Å³)

9914.760

avg. TD₁₀

168

Lattice Parameters

63.552

2.835

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 16 20 20 20 20 20 20 20 20 20 20 20 20
VS T1	4.5.4.5.5.0
CS T2	1 4 12 18 18 20 20 20 20 20 20 20 20 20 20 20
VS T2	5.5.5.5.5.5_{2}
CS T3	1 4 8 12 16 20 20 20 20 20 20 20 20 20 20 20
VS T3	4.4.4.4.5.0

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_164L_3_315036_1D_bgbmin.cif
# energy = 0.457089
#FD = 3.03 T-atoms/1000 Angstroms^3

_cell_length_a           63.5521
_cell_length_b           63.5521
_cell_length_c           2.8346
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.52705 0.10121 0.99403
O O_11_1 0.53151 0.11635 1.49362
O O_11_2 0.54492 0.08984 0.99384
O O_12_1 0.49926 0.07901 0.99670
Si Si2 0.48096 0.04998 1.00000
O O_22_1 0.46542 0.04279 0.49951
O O_23_1 0.49700 0.03687 1.02144
Si Si3 0.51251 0.02503 0.22609
O O_33_1 0.50000 0.00000 1.00000
O O_33_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.457089

_iza_sc_FrameworkDensity = 3.025802

_iza_sc_avgTD10 = 167.400

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 20 20 20 20 20 20 20 20 20 20 
1 4 10 16 20 20 20 20 20 20 20 20 20 20 20 20 
1 4 12 18 18 20 20 20 20 20 20 20 20 20 20 20

loop_
_iza_sc_VertexSymbols
4.4.4.4.5.0
4.5.4.5.5.0
5.5.5.5.5.5_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.527053 0.101215 0.994027
EDGE 1 0.527053 0.101215 1.994027
EDGE 1 0.574162 0.101215 0.994027
EDGE 1 0.480956 0.049976 0.999997
EDGE 1 0.527053 0.101215 -0.005973
ATOM 2 4 0.480956 0.049976 0.999997
EDGE 2 0.480956 0.049976 1.999997
EDGE 2 0.512515 0.025029 1.226094
EDGE 2 0.527053 0.101215 0.994027
EDGE 2 0.480956 0.049976 -0.000003
ATOM 3 4 0.512515 0.025029 0.226094
EDGE 3 0.487485 -0.025029 -0.226094
EDGE 3 0.487485 -0.025029 0.773906
EDGE 3 0.480956 0.049976 -0.000003
EDGE 3 0.569020 0.049976 -0.000003

#MMJT_TO_anneal_parms 24 63.552092794 2.834590637 0.527053098 0.101214722 0.994027229 0.480956386 0.049976117 0.999996749 0.025029483 0.226094065 0.531514187 0.116351489 1.493615157 0.089842155 0.993837014 0.499256554 0.079010026 0.996704754 0.465417523 0.042788192 0.499505434 0.496996616 0.036866808 1.021439353 0.457088851
# Graph Descriptor
# 164
# 3
# 0 0 12 
# 7
# 0 1 0
# 0 45 0
# 0 0 1
# 1 1 1
# 1 1 2
# 2 18 2
# 2 19 2

Viewer

164L_3_315036

CIF file

CGD file