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151_2_2606948 Dupes Run TOTOPOL

Structure Data

Name

151_2_2606948

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

16.577

UC volume (Å³)

723.911

avg. TD₁₀

820

Lattice Parameters

10.616

7.417

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 32 51 78 105 134 171 214 257 304 358 416 476
VS T1	4.6_{2}.4.6_{3}.6.6

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_2606948_bgbmin.cif
# energy = 0.616303
#FD = 16.58 T-atoms/1000 Angstroms^3

_cell_length_a           10.6162
_cell_length_b           10.6162
_cell_length_c           7.4168
_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 0.16335 0.10112 0.70888
O O_11_1 0.05174 0.10347 0.16667
O O_11_2 0.10712 0.21424 0.66667
O O_11_3 0.16796 0.08398 0.50000
O O_12_1 0.33334 0.17833 0.75000
Si Si2 0.50332 0.27111 0.79111
O O_22_1 0.55955 0.44045 0.83333
O O_22_2 0.77017 0.38508 1.00000
O O_22_3 0.49869 0.24935 1.00000

_iza_sc_Energy_eV_TO2 = 0.616303

_iza_sc_FrameworkDensity = 16.576535

_iza_sc_avgTD10 = 819.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 32 51 78 105 134 171 214 257 304 358 416 476 
1 4 10 19 32 51 78 105 134 171 214 257 304 358 416 476

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{3}.6.6
4.6_{2}.4.6_{3}.6.6

#MMJT_TO_anneal_parms 17 10.616215129 7.416814836 0.163349170 0.101118702 0.708879509 0.503322456 0.271106194 0.791109989 0.103473846 0.214243858 0.083978371 0.333344508 0.178329763 0.749996589 0.440447111 0.385084749 0.249345776 0.616303282
# Graph Descriptor
# 151
# 2
# 0 0 
# 7
# 0 16 0
# 0 20 0
# 0 24 0
# 0 0 1
# 1 18 1
# 1 22 1
# 1 25 1