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194_6_283773689 Dupes Run TOTOPOL

Structure Data

Name

194_6_283773689

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

17.767

UC volume (Å³)

4052.339

avg. TD₁₀

948

Lattice Parameters

15.717

18.943

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577
VS T1	3.10_{4}.4.5.4.5
CS T2	1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558
VS T2	5.6.5.6.5.10_{2}

Topological Spheres data

D_i	D_f	D_sf
4.46	3.21	2.60

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_283773689_bgbmin.cif
# energy = 0.044917
#FD = 17.77 T-atoms/1000 Angstroms^3

_cell_length_a           15.7166
_cell_length_b           15.7166
_cell_length_c           18.9434
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.60435 0.39565 0.17002
O O_11_1 0.55494 0.27747 0.15844
O O_11_2 0.58317 0.41683 0.25000
O O_12_1 0.55833 0.44167 0.11449
Si Si2 0.55590 0.44410 0.02880
O O_22_1 0.50000 0.50000 0.00000
O O_23_1 0.33320 0.50012 0.00006
Si Si3 0.22230 0.44460 0.02887
O O_34_1 0.22483 0.44965 0.11459
O O_35_1 0.33300 0.16650 -0.00018
Si Si4 0.27105 0.54209 0.16986
O O_44_1 0.38919 0.61081 0.15807
O O_44_2 0.25013 0.50027 0.25000
Si Si5 0.22145 0.11073 0.02866
O O_55_1 0.16614 0.16614 0.00000
O O_56_1 0.21673 0.10837 0.11441
Si Si6 0.12462 0.06231 0.16997
O O_66_1 0.05585 0.11171 0.15831
O O_66_2 0.16685 0.08342 0.25000

_iza_sc_Energy_eV_TO2 = 0.044917

_iza_sc_FrameworkDensity = 17.767446

_iza_sc_avgTD10 = 947.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577 
1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558 
1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558 
1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577 
1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558 
1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.5.4.5
5.6.5.6.5.10_{2}
5.6.5.6.5.10_{2}
3.10_{4}.4.5.4.5
5.6.5.6.5.10_{2}
3.10_{4}.4.5.4.5

#MMJT_TO_anneal_parms 35 15.716648699 18.943357908 0.395651317 0.170024895 0.444101821 0.028798520 0.444598181 0.028873366 0.542090421 0.169857330 0.110726424 0.028658834 0.062310440 0.169972973 0.277468493 0.158439301 0.416829419 0.441669637 0.114487228 0.333204960 0.500122718 0.000060508 0.449653754 0.114589849 0.166497746 -0.000178522 0.610805758 0.158074489 0.500267248 0.166136751 0.108366958 0.114407747 0.111708257 0.158312674 0.083423939 0.044917306
# Graph Descriptor
# 194
# 6
# 14 14 15 15 16 16 
# 13
# 0 2 0
# 0 15 0
# 0 0 1
# 1 7 1
# 1 7 2
# 2 0 3
# 2 7 4
# 3 3 3
# 3 16 3
# 4 7 4
# 4 0 5
# 5 1 5
# 5 18 5