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156L_3_245

Structure Data

Name

156L_3_245

Type Code

n/a

Spacegroup

156

P 3 m 1

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

2.035

UC volume (Å³)

8844.589

avg. TD₁₀

Lattice Parameters

60.576

2.783

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.0.4.4.4.4

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_156L_3_245_1D_bgbmin.cif
# energy = 0.094974
#FD = 2.04 T-atoms/1000 Angstroms^3

_cell_length_a           60.5761
_cell_length_b           60.5761
_cell_length_c           2.7832
_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 156

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33744 0.29205 0.00000
O O_11_1 0.35263 0.29379 0.50002
O O_12_1 0.31057 0.26523 -0.00000
O O_13_1 0.33093 0.31500 0.99965
Si Si2 0.28111 0.25883 0.00000
O O_22_1 0.26762 0.24367 -0.49997
O O_23_1 0.28132 0.28574 0.99962
Si Si3 0.30423 0.31521 0.99930
O O_33_1 0.30252 0.32867 1.49927

_iza_sc_Energy_eV_TO2 = 0.094974

_iza_sc_FrameworkDensity = 2.035123

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.337440 0.292047 0.000000
EDGE 1 0.337440 0.292047 1.000000
EDGE 1 0.281115 0.258833 0.000001
EDGE 1 0.304234 0.315213 -0.000705
EDGE 1 0.337440 0.292047 -1.000000
ATOM 2 4 0.281115 0.258833 0.000001
EDGE 2 0.281115 0.258833 1.000001
EDGE 2 0.304234 0.315213 -0.000705
EDGE 2 0.337440 0.292047 0.000000
EDGE 2 0.281115 0.258833 -0.999999
ATOM 3 4 0.304234 0.315213 0.999295
EDGE 3 0.304234 0.315213 1.999295
EDGE 3 0.337440 0.292047 1.000000
EDGE 3 0.281115 0.258833 1.000001
EDGE 3 0.304234 0.315213 -0.000705

#MMJT_TO_anneal_parms 28 60.576118282 2.783225381 0.337440349 0.292046980 0.281114613 0.258833312 0.000000629 0.304233753 0.315212704 0.999295256 0.352630808 0.293790456 0.500020185 0.310574542 0.265229648 -0.000001242 0.330926280 0.314999121 0.999645910 0.267624075 0.243674468 -0.499972528 0.281321812 0.285743806 0.999621679 0.302519990 0.328671217 1.499265568 0.094973680
# Graph Descriptor
# 156
# 3
# 0 0 0 
# 6
# 0 1 0
# 0 0 1
# 0 2 2
# 1 1 1
# 1 2 2
# 2 1 2

Viewer

156L_3_245

CIF file

CGD file