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151_2_2066603 Dupes Run TOTOPOL

Structure Data

Name

151_2_2066603

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

22.779

UC volume (Å³)

526.808

avg. TD₁₀

1270

Lattice Parameters

6.708

13.517

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813
VS T1	4.5_{2}.5.8.5.8_{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 1.009

data_151_2_2066603_bgbmin.cif
# energy = 0.481329
#FD = 22.78 T-atoms/1000 Angstroms^3

_cell_length_a           6.7084
_cell_length_b           6.7084
_cell_length_c           13.5171
_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 0.26563 0.13427 0.38190
O O_11_1 0.09824 0.19648 0.66667
O O_11_2 0.26868 0.13434 0.50000
O O_12_1 0.48778 0.36338 0.66606
O O_12_2 0.14291 0.28418 0.34899
Si Si2 0.39705 0.49349 0.95128
O O_22_1 0.44223 0.55777 0.83333
O O_22_2 0.33333 0.66667 0.33333

_iza_sc_Energy_eV_TO2 = 0.481329

_iza_sc_FrameworkDensity = 22.778654

_iza_sc_avgTD10 = 1269.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813 
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8_{2}
4.5_{2}.5.8.5.8_{2}

#MMJT_TO_anneal_parms 18 6.708397612 13.517144681 0.265634445 0.134270606 0.381902639 0.397052041 0.493487089 0.951278879 0.196478155 0.134338940 0.487775504 0.363377969 0.666058698 0.142911177 0.284182554 0.348986541 0.557773015 0.666665205 0.481329465
# Graph Descriptor
# 151
# 2
# 0 0 
# 6
# 0 15 0
# 0 24 0
# 0 6 1
# 0 20 1
# 1 18 1
# 1 28 1