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156L_3_782

Structure Data

Name

156L_3_782

Type Code

n/a

Spacegroup

156

P 3 m 1

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

1.939

UC volume (Å³)

6188.400

avg. TD₁₀

Lattice Parameters

50.711

2.779

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_156L_3_782_1D_bgbmin.cif
# energy = 0.113285
#FD = 1.94 T-atoms/1000 Angstroms^3

_cell_length_a           50.7111
_cell_length_b           50.7111
_cell_length_c           2.7787
_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 0.16788 0.12821 0.00000
O O_11_1 0.16788 0.14547 0.49998
O O_12_1 0.19765 0.12480 0.00012
O O_13_1 0.13810 0.09503 0.00007
Si Si2 0.21893 0.10946 0.00026
O O_22_1 0.23885 0.11943 -0.49971
Si Si3 0.11682 0.05841 0.00014
O O_33_1 0.09689 0.04845 -0.49987

_iza_sc_Energy_eV_TO2 = 0.113285

_iza_sc_FrameworkDensity = 1.939129

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.167876 0.128210 0.000000
EDGE 1 0.167876 0.128210 1.000000
EDGE 1 0.218926 0.109463 0.000265
EDGE 1 0.116818 0.058409 0.000142
EDGE 1 0.167876 0.128210 -1.000000
ATOM 2 4 0.218926 0.109463 0.000265
EDGE 2 0.218926 0.109463 1.000265
EDGE 2 0.167876 0.128210 0.000000
EDGE 2 0.218926 0.109463 -0.999735
EDGE 2 0.167876 0.039666 0.000000
ATOM 3 4 0.116818 0.058409 0.000142
EDGE 3 0.116818 0.058409 1.000142
EDGE 3 0.167876 0.128210 0.000000
EDGE 3 0.116818 0.058409 -0.999858
EDGE 3 0.167876 0.039666 0.000000

#MMJT_TO_anneal_parms 21 50.711130421 2.778672814 0.167875864 0.128209940 0.109463115 0.000264762 0.058408857 0.000142000 0.167880483 0.145471794 0.499979979 0.197647348 0.124803150 0.000122810 0.138098676 0.095027725 0.000072503 0.119427165 -0.499710213 0.048445059 -0.499866846 0.113285419
# Graph Descriptor
# 156
# 3
# 0 6 6 
# 5
# 0 1 0
# 0 0 1
# 0 0 2
# 1 1 1
# 2 1 2

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156L_3_782

CIF file

CGD file