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164L_3_29743

Structure Data

Name

164L_3_29743

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

15.706

UC volume (Å³)

2292.148

avg. TD₁₀

187

Lattice Parameters

28.974

3.153

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 17 17 20 23 24 24 24 24 24 24 24 24
VS T1	4.5.4.6.4.6
CS T2	1 4 10 15 20 25 26 24 24 24 24 24 24 24 24 24
VS T2	4.5.4.5_{2}.5.0
CS T3	1 4 10 13 17 21 21 23 24 24 24 24 24 24 24 24
VS T3	4.5.4.5.5_{2}.6

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_29743_1D_bgbmin.cif
# energy = 0.998946
#FD = 15.71 T-atoms/1000 Angstroms^3

_cell_length_a           28.9735
_cell_length_b           28.9735
_cell_length_c           3.1529
_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 0.31074 0.06379 0.93705
O O_11_1 0.29594 0.07937 1.43808
O O_11_2 0.28511 0.00000 1.00000
O O_12_1 0.37477 0.08838 0.86797
Si Si2 0.40918 0.06141 0.64031
O O_22_1 0.37259 0.00000 0.50000
O O_23_1 0.44770 0.09286 0.30317
O O_23_2 0.46832 0.07813 -0.21100
Si Si3 0.47959 0.05989 0.19816
O O_33_1 0.45113 0.00000 1.00000
O O_33_2 0.54457 0.08913 0.24093

_iza_sc_Energy_eV_TO2 = 0.998946

_iza_sc_FrameworkDensity = 15.705907

_iza_sc_avgTD10 = 185.667

loop_
_iza_sc_CoordinationSequence
1 4 10 15 20 25 26 24 24 24 24 24 24 24 24 24 
1 4 10 13 17 21 21 23 24 24 24 24 24 24 24 24 
1 4 9 15 17 17 20 23 24 24 24 24 24 24 24 24

loop_
_iza_sc_VertexSymbols
4.5.4.5_{2}.5.0
4.5.4.5.5_{2}.6
4.5.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.310743 0.063794 0.937055
EDGE 1 0.310743 0.063794 1.937055
EDGE 1 0.246949 -0.063794 1.062945
EDGE 1 0.409183 0.061407 0.640313
EDGE 1 0.310743 0.063794 -0.062945
ATOM 2 4 0.409183 0.061407 0.640313
EDGE 2 0.347776 -0.061407 0.359687
EDGE 2 0.479595 0.059890 0.198157
EDGE 2 0.479595 0.059890 1.198157
EDGE 2 0.310743 0.063794 0.937055
ATOM 3 4 0.479595 0.059890 0.198157
EDGE 3 0.419705 -0.059890 -0.198157
EDGE 3 0.580295 0.059890 0.198157
EDGE 3 0.409183 0.061407 0.640313
EDGE 3 0.409183 0.061407 -0.359687

#MMJT_TO_anneal_parms 28 28.973479800 3.152880632 0.310743205 0.063794073 0.937054899 0.409183344 0.061407487 0.640313471 0.479594898 0.059890196 0.198157394 0.295940427 0.079372490 1.438081712 0.285111741 0.374771817 0.088380664 0.867972070 0.372585055 0.447704913 0.092856132 0.303169508 0.468323578 0.078132776 -0.211002901 0.451128713 0.089133277 0.240926160 0.998945510
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 8
# 0 1 0
# 0 20 0
# 0 0 1
# 1 19 1
# 1 0 2
# 1 1 2
# 2 18 2
# 2 45 2

Viewer

164L_3_29743

CIF file

CGD file