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175L_3_415693

Structure Data

Name

175L_3_415693

Type Code

n/a

Spacegroup

175

P 6/m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

10.191

UC volume (Å³)

2943.626

avg. TD₁₀

300

Lattice Parameters

15.411

14.311

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 24 28 28 42 52 60 56 56 66 84 92 92
VS T1	3.6.7.7.7.7
CS T2	1 4 7 11 15 26 35 44 40 43 53 74 76 76 64 80
VS T2	3.4.4.7.4.7
CS T3	1 4 8 15 20 30 36 38 40 55 58 73 67 72 78 95
VS T3	3.7.4.7.4.7

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_415693_2D_bgbmin.cif
# energy = 0.999968
#FD = 10.19 T-atoms/1000 Angstroms^3

_cell_length_a           15.4112
_cell_length_b           15.4112
_cell_length_c           14.3113
_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 0.61135 0.22270 0.38696
O O_11_1 0.72331 0.28409 0.34415
O O_11_2 0.60709 0.22461 0.50000
O O_12_1 0.63084 0.14054 0.33850
Si Si2 0.43741 0.39091 0.39743
O O_22_1 0.50000 0.00000 0.34890
O O_22_2 0.46894 0.40816 0.50000
O O_23_1 0.30720 0.29763 0.40774
Si Si3 0.23776 0.22779 0.50000
O O_33_1 0.12148 0.22679 0.50000

_iza_sc_Energy_eV_TO2 = 0.999968

_iza_sc_FrameworkDensity = 10.191498

_iza_sc_avgTD10 = 298.600

loop_
_iza_sc_CoordinationSequence
1 4 7 11 15 26 35 44 40 43 53 74 76 76 64 80 
1 4 8 15 20 30 36 38 40 55 58 73 67 72 78 95 
1 4 10 20 24 28 28 42 52 60 56 56 66 84 92 92

loop_
_iza_sc_VertexSymbols
3.4.4.7.4.7
3.7.4.7.4.7
3.6.7.7.7.7

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.611349 0.222701 0.386961
EDGE 1 0.777299 0.388647 0.386961
EDGE 1 0.611349 0.222701 0.613039
EDGE 1 0.609089 0.046500 0.397428
EDGE 1 0.611353 0.388651 0.386961
ATOM 2 4 0.437411 0.390911 0.397428
EDGE 2 0.562589 0.609089 0.397428
EDGE 2 0.437411 0.390911 0.602572
EDGE 2 0.237764 0.227785 0.500000
EDGE 2 0.611353 0.388651 0.386961
ATOM 3 4 0.237764 0.227785 0.500000
EDGE 3 0.227785 -0.009979 0.500000
EDGE 3 0.437411 0.390911 0.397428
EDGE 3 0.009979 0.237764 0.500000
EDGE 3 0.437411 0.390911 0.602572

#MMJT_TO_anneal_parms 26 15.411192568 14.311333130 0.611348811 0.222701438 0.386961327 0.437411200 0.390910939 0.397427716 0.237764358 0.227785344 0.723306716 0.284090514 0.344152994 0.607087709 0.224609262 0.630843175 0.140540720 0.338503268 0.348897421 0.468943609 0.408162243 0.307196065 0.297631592 0.407737045 0.121483145 0.226793608 0.999968125
# Graph Descriptor
# 175
# 3
# 0 0 12 
# 7
# 0 2 0
# 0 21 0
# 0 2 1
# 1 7 1
# 1 21 1
# 1 0 2
# 2 8 2

Viewer

175L_3_415693

CIF file

CGD file