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158_3_1783615 Dupes Run TOTOPOL

Structure Data

Name

158_3_1783615

Type Code

NPO

Spacegroup

158

P 3 c 1

Energy (eV/TO₂)

0.65

FD (T/1000 Å³)

26.168

UC volume (Å³)

687.871

avg. TD₁₀

870

Lattice Parameters

12.238

5.303

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500
VS T1	3.6_{2}.6.6.6.6

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 1.014

data_158_3_1783615_bgbmin.cif
# energy = 0.653604
#FD = 26.17 T-atoms/1000 Angstroms^3

_cell_length_a           12.2379
_cell_length_b           12.2379
_cell_length_c           5.3035
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 c 1'
_symmetry_Int_Tables_number 158

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.17487 0.00000
O O_11_1 -0.07432 -0.14926 0.24938
O O_12_1 0.15374 0.28086 -0.00386
O O_13_1 -0.06158 0.27257 0.01512
Si Si2 0.21050 0.44007 0.00324
O O_22_1 0.28721 0.51217 0.24198
O O_23_1 0.12267 0.47451 0.07206
Si Si3 0.00002 0.43036 0.01707
O O_33_1 -0.04037 0.48424 0.25821

_iza_sc_Energy_eV_TO2 = 0.653604

_iza_sc_FrameworkDensity = 26.167633

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500 
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500 
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 28 12.237905883 5.303507896 0.000003217 0.174870147 0.210496797 0.440067447 0.003238226 0.000024041 0.430364832 0.017068973 -0.074321150 -0.149256938 0.249381794 0.153741728 0.280861564 -0.003858286 -0.061583845 0.272568562 0.015120973 0.287208773 0.512172878 0.241982943 0.122665841 0.474508660 0.072058564 -0.040365101 0.484243451 0.258206354 0.653604397
# Graph Descriptor
# 158
# 3
# 0 0 0 
# 6
# 0 7 0
# 0 0 1
# 0 0 2
# 1 15 1
# 1 0 2
# 2 21 2