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151_2_3978751 Dupes Run TOTOPOL

Structure Data

Name

151_2_3978751

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.52

FD (T/1000 Å³)

23.740

UC volume (Å³)

505.485

avg. TD₁₀

1066

Lattice Parameters

6.625

13.299

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677
VS T1	4.4.6_{2}.8.6_{2}.8

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 1.011

data_151_2_3978751_bgbmin.cif
# energy = 0.524012
#FD = 23.74 T-atoms/1000 Angstroms^3

_cell_length_a           6.6248
_cell_length_b           6.6248
_cell_length_c           13.2994
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 1 2'
_symmetry_Int_Tables_number 151

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37237 0.28103 0.76640
O O_11_1 0.58127 0.41873 0.83333
O O_12_1 0.48301 0.40298 0.65673
O O_12_2 0.36415 0.33096 0.19732
O O_12_3 0.17232 0.37770 0.52115
Si Si2 0.43900 0.43285 0.53899
O O_22_1 0.39108 0.19554 0.50000

_iza_sc_Energy_eV_TO2 = 0.524012

_iza_sc_FrameworkDensity = 23.739760

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677 
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8
4.4.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 19 6.624778504 13.299385184 0.372373442 0.281025939 0.766397444 0.439004908 0.432853819 0.538993261 0.418727576 0.483011860 0.402976073 0.656728616 0.364151775 0.330959602 0.197318313 0.172322891 0.377698330 0.521148177 0.195539985 0.524011514
# Graph Descriptor
# 151
# 2
# 0 0 
# 5
# 0 18 0
# 0 0 1
# 0 5 1
# 0 20 1
# 1 24 1