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151_2_3074343 Dupes Run TOTOPOL

Structure Data

Name

151_2_3074343

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

25.853

UC volume (Å³)

464.155

avg. TD₁₀

1066

Lattice Parameters

6.475

12.783

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_3074343_bgbmin.cif
# energy = 0.665179
#FD = 25.85 T-atoms/1000 Angstroms^3

_cell_length_a           6.4752
_cell_length_b           6.4752
_cell_length_c           12.7828
_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 0.31312 0.15657 0.80216
O O_11_1 0.10624 0.21248 0.16667
O O_12_1 0.51946 0.43405 0.18514
O O_12_2 0.07059 0.34550 0.45233
O O_12_3 0.29635 0.13993 0.32458
Si Si2 0.30539 0.31175 0.42337
O O_22_1 0.22504 0.11252 0.50000

_iza_sc_Energy_eV_TO2 = 0.665179

_iza_sc_FrameworkDensity = 25.853013

_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 6.475240424 12.782848901 0.313118659 0.156567743 0.802155740 0.305390728 0.311748099 0.423366277 0.212480538 0.519455047 0.434048570 0.185137428 0.070586084 0.345495010 0.452334375 0.296351902 0.139930443 0.324576532 0.112519337 0.665179031
# Graph Descriptor
# 151
# 2
# 0 0 
# 5
# 0 16 0
# 0 5 1
# 0 20 1
# 0 24 1
# 1 24 1