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93_2_1876816 Dupes Run TOTOPOL

Structure Data

Name

93_2_1876816

Type Code

n/a

Spacegroup

P 42 2 2

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

18.773

UC volume (Å³)

532.664

avg. TD₁₀

782

Lattice Parameters

6.378

13.096

90.000

Topological Data

CS and VS

CS T1	1 4 8 16 32 54 72 96 130 164 200 242 288 340 394 448
VS T1	4_{2}.4_{2}.6.6.10_{8}.10_{8}
CS T2	1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452
VS T2	4.8.4.8.4_{2}.6

Topological Spheres data

D_i	D_f	D_sf
4.10	1.97	1.97

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_93_2_1876816_bgbmin.cif
# energy = 0.148301
#FD = 18.77 T-atoms/1000 Angstroms^3

_cell_length_a           6.3777
_cell_length_b           6.3777
_cell_length_c           13.0956
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 2 2'
_symmetry_Int_Tables_number 93

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24151 0.55787 0.18460
O O_11_1 0.00000 0.50000 0.16196
O O_11_2 0.37488 0.37488 0.25000
O O_11_3 0.23144 0.76856 0.25000
O O_12_1 0.35209 0.63226 0.07687
Si Si2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.148301

_iza_sc_FrameworkDensity = 18.773421

_iza_sc_avgTD10 = 781.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452 
1 4 8 16 32 54 72 96 130 164 200 242 288 340 394 448

loop_
_iza_sc_VertexSymbols
4.8.4.8.4_{2}.6
4_{2}.4_{2}.6.6.10_{8}.10_{8}

#MMJT_TO_anneal_parms 11 6.377721041 13.095604428 0.241505483 0.557868797 0.184598505 0.161964099 0.374876578 0.768562039 0.352093791 0.632262971 0.076873450 0.148301135
# Graph Descriptor
# 93
# 2
# 0 20 
# 4
# 0 4 0
# 0 18 0
# 0 25 0
# 0 0 1