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151_2_3964697 Dupes Run TOTOPOL

Structure Data

Name

151_2_3964697

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

22.276

UC volume (Å³)

538.694

avg. TD₁₀

1270

Lattice Parameters

6.787

13.502

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 1.011

data_151_2_3964697_bgbmin.cif
# energy = 0.415803
#FD = 22.28 T-atoms/1000 Angstroms^3

_cell_length_a           6.7875
_cell_length_b           6.7875
_cell_length_c           13.5018
_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 0.40000 0.49619 0.95115
O O_11_1 0.44658 0.55342 0.83333
O O_11_2 0.29050 0.58101 0.66667
O O_12_1 0.19243 0.32129 0.34867
O O_12_2 0.49727 0.37381 0.66347
Si Si2 0.27512 0.13757 0.61886
O O_22_1 0.07494 0.14988 0.66667
O O_22_2 0.26921 0.13460 0.50000

_iza_sc_Energy_eV_TO2 = 0.415803

_iza_sc_FrameworkDensity = 22.276272

_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 6.787470184 13.501817301 0.400002915 0.496191598 0.951145469 0.275122470 0.137565457 0.618855637 0.553421805 0.581008576 0.192432788 0.321293171 0.348665720 0.497273465 0.373810375 0.663470961 0.149883614 0.134603166 0.415803425
# Graph Descriptor
# 151
# 2
# 0 0 
# 6
# 0 18 0
# 0 28 0
# 0 3 1
# 0 18 1
# 1 20 1
# 1 24 1