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164L_2_413

Structure Data

Name

164L_2_413

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

3.096

UC volume (Å³)

7752.811

avg. TD₁₀

Lattice Parameters

56.812

2.774

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_164L_2_413_1D_bgbmin.cif
# energy = 0.096570
#FD = 3.10 T-atoms/1000 Angstroms^3

_cell_length_a           56.8123
_cell_length_b           56.8123
_cell_length_c           2.7736
_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 0.58519 0.22723 0.49583
O O_11_1 0.58388 0.24195 0.99582
O O_11_2 0.61317 0.22634 0.49583
O O_12_1 0.55996 0.19626 0.49606
Si Si2 0.55422 0.16529 0.49620
O O_22_1 0.53818 0.15058 -0.00382
O O_22_2 0.58309 0.16617 0.49625

_iza_sc_Energy_eV_TO2 = 0.096570

_iza_sc_FrameworkDensity = 3.095682

_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

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.585190 0.227231 0.495825
EDGE 1 0.585190 0.227231 1.495825
EDGE 1 0.642041 0.227231 0.495825
EDGE 1 0.554218 0.165287 0.496197
EDGE 1 0.585190 0.227231 -0.504175
ATOM 2 4 0.554218 0.165287 0.496197
EDGE 2 0.554218 0.165287 1.496197
EDGE 2 0.611069 0.165287 0.496197
EDGE 2 0.585190 0.227231 0.495825
EDGE 2 0.554218 0.165287 -0.503803

#MMJT_TO_anneal_parms 21 56.812330415 2.773569436 0.585189766 0.227230947 0.495825481 0.554218470 0.165287166 0.496197084 0.583882099 0.241952115 0.995821736 0.226341464 0.495826821 0.559964087 0.196257638 0.496056123 0.538180533 0.150575346 -0.003824714 0.166174243 0.496252628 0.096569781
# Graph Descriptor
# 164
# 2
# 0 0 
# 5
# 0 1 0
# 0 45 0
# 0 0 1
# 1 1 1
# 1 45 1

Viewer

164L_2_413

CIF file

CGD file