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164_3_296442 Dupes Run TOTOPOL

Structure Data

Name

164_3_296442

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

24.398

UC volume (Å³)

983.715

avg. TD₁₀

1023

Lattice Parameters

11.166

9.110

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 24 46 72 100 145 203 264 324 385 457 552 652 751
VS T1	3.8_{2}.6.8.6.8
CS T2	1 4 10 20 36 60 96 134 171 220 292 371 445 506 588 689
VS T2	4.6.4.6.8_{2}.9_{2}
CS T3	1 4 9 17 30 49 78 116 160 206 256 324 406 495 575 657
VS T3	4.6.4.6.4.8_{2}

Topological Spheres data

D_i	D_f	D_sf
3.90	0.95	0.95

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_296442_bgbmin.cif
# energy = 0.104929
#FD = 24.40 T-atoms/1000 Angstroms^3

_cell_length_a           11.1662
_cell_length_b           11.1662
_cell_length_c           9.1102
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25033 0.00165 0.67741
O O_11_1 0.24604 0.00000 0.50000
O O_11_2 0.31277 0.15639 0.26372
O O_11_3 0.18573 0.09287 0.73825
O O_12_1 0.41294 0.07250 0.73094
Si Si2 0.50020 0.00039 0.67705
O O_22_1 0.50000 0.00000 0.50000
O O_23_1 0.57542 0.15084 0.24638
Si Si3 0.58063 0.16126 0.06682
O O_33_1 0.50944 0.25472 0.01979
O O_33_2 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.104929

_iza_sc_FrameworkDensity = 24.397516

_iza_sc_avgTD10 = 1022.250

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 49 78 116 160 206 256 324 406 495 575 657 
1 4 10 20 36 60 96 134 171 220 292 371 445 506 588 689 
1 4 10 24 46 72 100 145 203 264 324 385 457 552 652 751

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.8_{2}
4.6.4.6.8_{2}.9_{2}
3.8_{2}.6.8.6.8

#MMJT_TO_anneal_parms 21 11.166161912 9.110184285 0.250328419 0.001645253 0.677407125 0.000394958 0.677046489 0.161258392 0.066815324 0.246044190 0.156386484 0.263716773 0.092865334 0.738254301 0.412938611 0.072502926 0.730938393 0.150844073 0.246378293 0.254719645 0.019792189 0.104928974
# Graph Descriptor
# 164
# 3
# 0 12 12 
# 8
# 0 19 0
# 0 36 0
# 0 48 0
# 0 0 1
# 1 19 1
# 1 19 2
# 2 6 2
# 2 18 2