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177_2_5072566 Dupes Run TOTOPOL

Structure Data

Name

177_2_5072566

Type Code

n/a

Spacegroup

177

P 6 2 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

19.172

UC volume (Å³)

1251.828

avg. TD₁₀

786

Lattice Parameters

17.072

4.960

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464
VS T1	4.6.4.6.6.6
CS T2	1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440
VS T2	4.6.4.6.6.12

Topological Spheres data

D_i	D_f	D_sf
8.20	7.01	1.24

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_177_2_5072566_bgbmin.cif
# energy = 0.010679
#FD = 19.17 T-atoms/1000 Angstroms^3

_cell_length_a           17.0718
_cell_length_b           17.0718
_cell_length_c           4.9597
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6 2 2'
_symmetry_Int_Tables_number 177

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37709 0.27170 0.06559
O O_11_1 0.30821 0.00000 0.00000
O O_11_2 0.32836 0.16418 0.00000
O O_12_1 0.46723 0.14457 0.11909
O O_12_2 0.40500 0.29140 0.38105
Si Si2 0.49521 0.16445 0.43444
O O_22_1 0.56338 0.43662 0.50000
O O_22_2 0.54421 0.27211 0.50000

_iza_sc_Energy_eV_TO2 = 0.010679

_iza_sc_FrameworkDensity = 19.171882

_iza_sc_avgTD10 = 785.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440 
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12
4.6.4.6.6.6

#MMJT_TO_anneal_parms 18 17.071795949 4.959723274 0.377091640 0.271704581 0.065585155 0.495214759 0.164451367 0.434439439 0.308206753 0.164178552 0.467226441 0.144566047 0.119091547 0.405003570 0.291399426 0.381052124 0.436619419 0.272106964 0.010679238
# Graph Descriptor
# 177
# 2
# 0 0 
# 6
# 0 10 0
# 0 28 0
# 0 28 1
# 0 29 1
# 1 27 1
# 1 29 1