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189_4_205620 Dupes Run TOTOPOL

Structure Data

Name

189_4_205620

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

26.983

UC volume (Å³)

1334.178

avg. TD₁₀

1012

Lattice Parameters

10.165

14.909

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578
VS T1	6.6.6.6.6.6_{2}
CS T2	1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600
VS T2	3.6_{2}.6.6.6.6

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 1.014

data_189_4_205620_bgbmin.cif
# energy = 0.474081
#FD = 26.98 T-atoms/1000 Angstroms^3

_cell_length_a           10.1653
_cell_length_b           10.1653
_cell_length_c           14.9088
_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 0.47879 0.25137 0.19334
O O_11_1 0.59141 0.42867 0.21286
O O_12_1 0.33469 0.18302 0.26137
O O_13_1 0.43364 0.24477 0.08984
Si Si2 0.33641 0.17730 0.37109
O O_22_1 0.19150 0.19150 0.40418
O O_22_2 0.30307 0.00000 0.39862
O O_24_1 0.65963 0.15329 0.40537
Si Si3 0.33615 0.17132 0.00000
O O_33_1 0.18421 0.18421 0.00000
O O_33_2 0.29541 0.00000 0.00000
Si Si4 0.57453 0.14907 0.50000
O O_44_1 0.50727 0.25278 0.50000

_iza_sc_Energy_eV_TO2 = 0.474081

_iza_sc_FrameworkDensity = 26.982687

_iza_sc_avgTD10 = 1011.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578 
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
6.6.6.6.6.6_{2}
6.6.6.6.6.6_{2}
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 32 10.165330182 14.908834301 0.478790495 0.251370304 0.193343256 0.336409454 0.177296338 0.371090110 0.336151697 0.171322938 0.574530374 0.149069605 0.591414702 0.428667110 0.212856692 0.334693000 0.183019277 0.261373076 0.433638937 0.244774704 0.089843848 0.191495899 0.404179071 0.303068961 0.398622563 0.659630276 0.153291375 0.405372989 0.184210303 0.295406999 0.507271416 0.252776049 0.474081407
# Graph Descriptor
# 189
# 4
# 0 0 3 4 
# 9
# 0 2 0
# 0 0 1
# 0 0 2
# 1 25 1
# 1 26 1
# 1 4 3
# 2 15 2
# 2 17 2
# 3 2 3