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180_2_3591236 Dupes Run TOTOPOL

Structure Data

Name

180_2_3591236

Type Code

n/a

Spacegroup

180

P 62 2 2

Energy (eV/TO₂)

0.96

FD (T/1000 Å³)

33.333

UC volume (Å³)

720.001

avg. TD₁₀

2018

Lattice Parameters

7.503

14.767

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 26 60 115 178 252 337 445 568 706 867 1042 1234 1438
VS T1	4.6.5.8_{2}.5.8_{2}
CS T2	1 4 12 30 67 117 183 251 343 454 574 725 882 1064 1243 1449
VS T2	5_{2}.8.6.8_{2}.6.8_{3}

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 1.009

data_180_2_3591236_bgbmin.cif
# energy = 0.955996
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.5034
_cell_length_b           7.5034
_cell_length_c           14.7668
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.75987 0.18950 0.12118
O O_11_1 0.50000 0.00000 0.12225
O O_11_2 1.00000 0.23545 0.16667
O O_11_3 0.74887 0.37443 0.16667
O O_12_1 0.77774 0.20164 0.01304
Si Si2 0.31440 0.26323 0.06130
O O_22_1 0.50000 0.50000 0.05090
O O_22_2 0.88829 0.77658 0.00000
O O_22_3 0.27971 0.13985 0.16667

_iza_sc_Energy_eV_TO2 = 0.955996

_iza_sc_FrameworkDensity = 33.333315

_iza_sc_avgTD10 = 2016.500

loop_
_iza_sc_CoordinationSequence
1 4 11 26 60 115 178 252 337 445 568 706 867 1042 1234 1438 
1 4 12 30 67 117 183 251 343 454 574 725 882 1064 1243 1449

loop_
_iza_sc_VertexSymbols
4.6.5.8_{2}.5.8_{2}
5_{2}.8.6.8_{2}.6.8_{3}

#MMJT_TO_anneal_parms 17 7.503390773 14.766819732 0.759873378 0.189501643 0.121179695 0.314403232 0.263234309 0.061296272 0.122250698 0.235449782 0.374432870 0.777742964 0.201639771 0.013041008 0.050895286 0.776579189 0.139853886 0.955996277
# Graph Descriptor
# 180
# 2
# 0 0 
# 7
# 0 8 0
# 0 23 0
# 0 32 0
# 0 27 1
# 1 9 1
# 1 25 1
# 1 32 1