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176_3_1492180 Dupes Run TOTOPOL

Structure Data

Name

176_3_1492180

Type Code

n/a

Spacegroup

176

P 63/m

Energy (eV/TO₂)

0.49

FD (T/1000 Å³)

24.653

UC volume (Å³)

1460.269

avg. TD₁₀

908

Lattice Parameters

10.545

15.165

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524
VS T1	3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}
CS T2	1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523
VS T2	4.6.4.6.6.8_{2}

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_176_3_1492180_bgbmin.cif
# energy = 0.487237
#FD = 24.65 T-atoms/1000 Angstroms^3

_cell_length_a           10.5447
_cell_length_b           10.5447
_cell_length_c           15.1647
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m'
_symmetry_Int_Tables_number 176

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.42613 0.57386 0.00073
O O_11_1 0.26065 0.51892 0.01151
O O_12_1 0.08916 0.47371 0.08958
O O_13_1 0.50724 0.64153 -0.09514
Si Si2 0.07906 0.33620 0.14597
O O_22_1 0.08102 0.37305 0.25000
O O_23_1 0.21631 0.30447 0.12549
O O_23_2 0.26588 0.07619 0.12113
Si Si3 0.33589 0.25042 0.14567
O O_33_1 0.37043 0.26816 0.25000

_iza_sc_Energy_eV_TO2 = 0.487237

_iza_sc_FrameworkDensity = 24.652792

_iza_sc_avgTD10 = 907.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523

loop_
_iza_sc_VertexSymbols
3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 30 10.544745336 15.164690779 0.426134568 0.573863778 0.000731018 0.079063939 0.336202254 0.145968443 0.335893493 0.250419287 0.145668424 0.260653882 0.518923378 0.011509481 0.089161005 0.473707520 0.089579343 0.507242300 0.641527364 -0.095143581 0.081023622 0.373048892 0.216307161 0.304472852 0.125494186 0.265880293 0.076191552 0.121125469 0.370434368 0.268158131 0.487237118
# Graph Descriptor
# 176
# 3
# 0 0 0 
# 7
# 0 3 0
# 0 3 1
# 0 10 2
# 1 15 1
# 1 0 2
# 1 1 2
# 2 15 2