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229_5_9750576 Dupes Run TOTOPOL

Structure Data

Name

229_5_9750576

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.81

FD (T/1000 Å³)

3.021

UC volume (Å³)

111238.838

avg. TD₁₀

163

Lattice Parameters

48.093

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 15 14 14 20 22 26 40 38 32 46 52 48
VS T1	4.4.4.5.4.12
CS T2	1 4 5 6 12 16 20 28 26 12 22 40 36 56 80 40
VS T2	3.3.4.4.4.0
CS T3	1 4 7 8 12 18 22 25 22 17 26 30 46 58 48 64
VS T3	3.4.4.0.4.0
CS T4	1 4 9 12 12 18 21 14 23 36 24 34 52 38 42 68
VS T4	4.5.4.0.4.0
CS T5	1 4 8 11 13 14 12 13 18 22 32 44 42 40 40 42
VS T5	4.4.4.5.4.8

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_229_5_9750576_bgbmin.cif
# energy = 0.807518
#FD = 3.02 T-atoms/1000 Angstroms^3

_cell_length_a           48.0934
_cell_length_b           48.0934
_cell_length_c           48.0934
_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 0.47105 0.43494 0.02895
O O_11_1 0.47612 0.44204 0.00000
O O_11_2 0.45795 0.07625 0.00000
O O_11_3 0.46112 0.46112 0.04674
O O_12_1 0.45093 0.41417 0.02667
Si Si2 0.43706 0.38962 0.03165
O O_22_1 0.43033 0.37780 0.00000
O O_22_2 0.40848 0.40848 0.04575
O O_24_1 0.45491 0.12369 0.03157
Si Si3 0.47059 0.25000 0.02941
O O_33_1 0.46569 0.26124 0.00000
O O_35_1 0.45386 0.22023 0.02784
Si Si4 0.46538 0.13571 0.00000
O O_44_1 0.50000 0.13587 0.00000
O O_45_1 0.45412 0.16904 0.00000
Si Si5 0.46495 0.20190 0.00000
O O_55_1 0.50000 0.19831 0.00000

_iza_sc_Energy_eV_TO2 = 0.807518

_iza_sc_FrameworkDensity = 3.020534

_iza_sc_avgTD10 = 162.286

loop_
_iza_sc_CoordinationSequence
1 4 8 11 13 14 12 13 18 22 32 44 42 40 40 42 
1 4 8 12 15 14 14 20 22 26 40 38 32 46 52 48 
1 4 5 6 12 16 20 28 26 12 22 40 36 56 80 40 
1 4 9 12 12 18 21 14 23 36 24 34 52 38 42 68 
1 4 7 8 12 18 22 25 22 17 26 30 46 58 48 64

loop_
_iza_sc_VertexSymbols
4.4.4.5.4.8
4.4.4.5.4.12
3.3.4.4.4.0
4.5.4.0.4.0
3.4.4.0.4.0

#MMJT_TO_anneal_parms 37 48.093365608 0.471050163 0.434938717 0.028949566 0.437057412 0.389622162 0.031649451 0.029408828 0.465380181 0.135713132 0.464948688 0.201896600 0.476115454 0.442041630 0.457946285 0.076254298 0.461119659 0.046744282 0.450934309 0.414169319 0.026666964 0.430326826 0.377797457 0.408480298 0.045745679 0.454910655 0.123691317 0.031570458 0.465689322 0.261235734 0.453859882 0.220233568 0.027836672 0.135869124 0.454123182 0.169039854 0.198308227 0.807518184
# Graph Descriptor
# 229
# 5
# 0 0 5 10 10 
# 12
# 0 53 0
# 0 57 0
# 0 76 0
# 0 0 1
# 1 53 1
# 1 76 1
# 1 48 3
# 2 53 2
# 2 0 4
# 3 5 3
# 3 0 4
# 4 5 4