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189_4_113528 Dupes Run TOTOPOL

Structure Data

Name

189_4_113528

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

17.608

UC volume (Å³)

2726.097

avg. TD₁₀

773

Lattice Parameters

13.586

17.055

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440
VS T1	4.6.4.6_{2}.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
7.99	7.07	1.36

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_4_113528_bgbmin.cif
# energy = 0.000804
#FD = 17.61 T-atoms/1000 Angstroms^3

_cell_length_a           13.5857
_cell_length_b           13.5857
_cell_length_c           17.0548
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.44917 0.13082 0.08964
O O_11_1 0.42605 0.15330 0.00000
O O_11_2 0.36132 0.00000 0.11327
O O_12_1 0.43039 0.21422 0.14778
O O_12_2 0.57857 0.15586 0.09824
Si Si2 0.47788 0.34850 0.16135
O O_22_1 0.37489 0.37489 0.15007
O O_23_1 0.52842 0.38315 0.24951
Si Si3 0.47705 0.34792 0.33748
O O_33_1 0.37294 0.37294 0.34806
O O_34_1 0.43106 0.21379 0.35129
O O_34_2 0.57825 0.15380 0.40096
Si Si4 0.44985 0.13125 0.41047
O O_44_1 0.43007 0.15772 0.50000
O O_44_2 0.35972 0.00000 0.38943

_iza_sc_Energy_eV_TO2 = 0.000804

_iza_sc_FrameworkDensity = 17.607653

_iza_sc_avgTD10 = 772.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440 
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440 
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440 
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.8_{2}
4.6.4.6_{2}.6.8_{2}
4.6.4.6_{2}.6.8_{2}
4.6.4.6_{2}.6.8_{2}

#MMJT_TO_anneal_parms 41 13.585684672 17.054777890 0.449173430 0.130817830 0.089638317 0.477878870 0.348502680 0.161349328 0.477048372 0.347920594 0.337483962 0.449850697 0.131245282 0.410468691 0.426045704 0.153299381 0.361324815 0.113272904 0.430393014 0.214219624 0.147777680 0.578572131 0.155862909 0.098235389 0.374886037 0.150065135 0.528420928 0.383154426 0.249508697 0.372940686 0.348061383 0.431058729 0.213791731 0.351293883 0.578252601 0.153795811 0.400957007 0.430065092 0.157724550 0.359717412 0.389427287 0.000803794
# Graph Descriptor
# 189
# 4
# 0 0 0 0 
# 11
# 0 5 0
# 0 26 0
# 0 0 1
# 0 2 1
# 1 25 1
# 1 0 2
# 2 25 2
# 2 0 3
# 2 4 3
# 3 6 3
# 3 26 3