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175L_3_324106

Structure Data

Name

175L_3_324106

Type Code

krq

Spacegroup

175

P 6/m

Energy (eV/TO₂)

0.52

FD (T/1000 Å³)

8.277

UC volume (Å³)

4349.553

avg. TD₁₀

235

Lattice Parameters

12.141

34.071

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 25 30 34 39 43 47 53 56 60 65
VS T1	3.4.4.6.0.0
CS T2	1 4 8 13 18 22 26 29 34 40 44 48 50 55 62 66
VS T2	3.6.4.4.0.0

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_175L_3_324106_2D_bgbmin.cif
# energy = 0.519116
#FD = 8.28 T-atoms/1000 Angstroms^3

_cell_length_a           12.1413
_cell_length_b           12.1413
_cell_length_c           34.0709
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m'
_symmetry_Int_Tables_number 175

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28234 0.11139 0.26843
O O_11_1 0.20414 -0.03302 0.24966
O O_12_1 0.42674 0.14825 0.26927
O O_13_1 0.27656 0.14491 0.31291
Si Si2 0.48873 0.13311 0.31211
O O_23_1 0.51324 0.25006 0.34428
O O_23_2 0.51541 0.38430 0.29449
O O_23_3 0.38202 0.39197 0.34043
Si Si3 0.41305 0.28524 0.32492

_iza_sc_Energy_eV_TO2 = 0.519116

_iza_sc_FrameworkDensity = 8.276773

_iza_sc_avgTD10 = 234.333

loop_
_iza_sc_CoordinationSequence
1 4 8 13 18 22 26 29 34 40 44 48 50 55 62 66 
1 4 8 12 16 20 25 30 34 39 43 47 53 56 60 65 
1 4 8 12 16 20 25 30 34 39 43 47 53 56 60 65

loop_
_iza_sc_VertexSymbols
3.6.4.4.0.0
3.4.4.6.0.0
3.4.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.282338 0.111386 0.268430
EDGE 1 0.111386 -0.170953 0.268430
EDGE 1 0.488727 0.133106 0.312112
EDGE 1 0.413048 0.285236 0.324916
EDGE 1 0.170953 0.282338 0.268430
ATOM 2 4 0.488727 0.133106 0.312112
EDGE 2 0.413048 0.285236 0.324916
EDGE 2 0.714764 0.127812 0.324916
EDGE 2 0.285236 -0.127812 0.324916
EDGE 2 0.282338 0.111386 0.268430
ATOM 3 4 0.413048 0.285236 0.324916
EDGE 3 0.282338 0.111386 0.268430
EDGE 3 0.488727 0.133106 0.312112
EDGE 3 0.644378 0.511273 0.312112
EDGE 3 0.355622 0.488727 0.312112

#MMJT_TO_anneal_parms 29 12.141258721 34.070885223 0.282338326 0.111385786 0.268429892 0.488727139 0.133105575 0.312111688 0.413047632 0.285236060 0.324916277 0.204144759 -0.033019052 0.249659746 0.426741042 0.148248350 0.269267128 0.276557080 0.144914526 0.312906934 0.513243160 0.250063864 0.344282041 0.515405610 0.384299352 0.294491604 0.382024522 0.391972631 0.340426651 0.519116163
# Graph Descriptor
# 175
# 3
# 0 0 0 
# 6
# 0 8 0
# 0 0 1
# 0 0 2
# 1 0 2
# 1 2 2
# 1 8 2

Viewer

175L_3_324106

CIF file

CGD file