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158_3_1821893 Dupes Run TOTOPOL

Structure Data

Name

158_3_1821893

Type Code

NPO

Spacegroup

158

P 3 c 1

Energy (eV/TO₂)

0.75

FD (T/1000 Å³)

25.745

UC volume (Å³)

699.146

avg. TD₁₀

870

Lattice Parameters

12.278

5.355

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_1821893_bgbmin.cif
# energy = 0.753397
#FD = 25.75 T-atoms/1000 Angstroms^3

_cell_length_a           12.2782
_cell_length_b           12.2782
_cell_length_c           5.3551
_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 0.17354 0.00000
O O_11_1 0.14854 0.07425 0.25007
O O_12_1 -0.06001 0.27269 -0.00191
O O_13_1 0.12362 0.27555 0.49913
Si Si2 0.00000 0.43076 0.00128
O O_22_1 -0.03973 0.47556 0.26057
O O_23_1 0.34482 0.47891 0.42988
Si Si3 0.20929 0.43186 0.49997
O O_33_1 0.21820 0.50130 0.25083

_iza_sc_Energy_eV_TO2 = 0.753397

_iza_sc_FrameworkDensity = 25.745356

_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 12.278237786 5.355140713 0.000001744 0.173538083 0.000004687 0.430758028 0.001281601 0.209292318 0.431862778 0.499967658 0.148541863 0.074252379 0.250070271 -0.060013919 0.272688548 -0.001913013 0.123617007 0.275553192 0.499129747 -0.039728468 0.475560756 0.260570132 0.344817830 0.478908531 0.429878008 0.218202038 0.501295278 0.250825295 0.753396579
# Graph Descriptor
# 158
# 3
# 0 0 0 
# 6
# 0 7 0
# 0 0 1
# 0 16 2
# 1 21 1
# 1 16 2
# 2 15 2