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229_4_235498 Dupes Run TOTOPOL

Structure Data

Name

229_4_235498

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.74

FD (T/1000 Å³)

2.215

UC volume (Å³)

75833.067

avg. TD₁₀

Lattice Parameters

42.327

90.000

Topological Data

CS and VS

CS T1	1 4 4 7 8 8 7 8 11 10 11 18 23 24 22 23
VS T1	3.3.3.0.3.0
CS T2	1 4 5 3 3 7 11 12 12 12 12 10 9 17 29 35
VS T2	3.4.3.0.3.0
CS T3	1 4 7 8 8 8 8 7 6 10 18 23 24 24 24 22
VS T3	3.4.0.0.0.0
CS T4	1 4 4 4 7 7 8 11 12 12 10 11 18 21 23 30
VS T4	3.4.3.0.3.0

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_229_4_235498_bgbmin.cif
# energy = 0.738365
#FD = 2.22 T-atoms/1000 Angstroms^3

_cell_length_a           42.3272
_cell_length_b           42.3272
_cell_length_c           42.3272
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m -3 m'
_symmetry_Int_Tables_number 229

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.05319 0.00000
O O_11_1 0.46889 0.46889 0.00000
O O_12_1 0.46623 0.07351 0.00000
Si Si2 0.46468 0.11253 0.00000
O O_22_1 0.50000 0.10534 0.00000
O O_23_1 0.46761 0.13381 0.03238
Si Si3 0.46460 0.34480 0.00000
O O_33_1 0.50000 0.33530 0.00000
O O_34_1 0.44616 0.30796 0.00000
Si Si4 0.46458 0.27101 0.00000
O O_44_1 0.50000 0.27962 0.00000
O O_44_2 0.46651 0.25000 0.03349

_iza_sc_Energy_eV_TO2 = 0.738365

_iza_sc_FrameworkDensity = 2.215396

_iza_sc_avgTD10 = 81.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 7 6 10 18 23 24 24 24 22 
1 4 4 7 8 8 7 8 11 10 11 18 23 24 22 23 
1 4 4 4 7 7 8 11 12 12 10 11 18 21 23 30 
1 4 5 3 3 7 11 12 12 12 12 10 9 17 29 35

loop_
_iza_sc_VertexSymbols
3.4.0.0.0.0
3.3.3.0.3.0
3.4.3.0.3.0
3.4.3.0.3.0

#MMJT_TO_anneal_parms 20 42.327175329 0.053190223 0.464681953 0.112528911 0.464596009 0.344797404 0.464579506 0.271005146 0.468894845 0.466234934 0.073509727 0.105338383 0.467613280 0.133811381 0.032381147 0.335303781 0.446164024 0.307962682 0.279620081 0.033488116 0.738364934
# Graph Descriptor
# 229
# 4
# 1 10 10 10 
# 8
# 0 32 0
# 0 0 1
# 1 5 1
# 1 43 2
# 2 5 2
# 2 0 3
# 3 5 3
# 3 43 3