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164_4_30651390 Dupes Run TOTOPOL

Structure Data

Name

164_4_30651390

Type Code

CAN

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

19.328

UC volume (Å³)

2483.475

avg. TD₁₀

818

Lattice Parameters

24.196

4.898

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470
VS T1	4.6.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
6.27	5.52	1.62

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_4_30651390_bgbmin.cif
# energy = 0.033005
#FD = 19.33 T-atoms/1000 Angstroms^3

_cell_length_a           24.1964
_cell_length_b           24.1964
_cell_length_c           4.8981
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21770 0.04414 0.26617
O O_11_1 0.20027 0.00000 1.00000
O O_11_2 0.16852 0.00000 0.50000
O O_11_3 0.20745 0.10372 0.20053
O O_12_1 0.29187 0.06965 0.35790
Si Si2 0.33957 0.04385 0.26077
O O_22_1 0.30865 0.00000 1.00000
O O_22_2 0.34554 0.00000 0.50000
O O_23_1 0.40801 0.10134 0.15906
Si Si3 0.45713 0.16655 1.00000
O O_33_1 0.42753 0.21377 0.98105
O O_34_1 0.47640 0.15451 0.69371
O O_34_2 0.52078 0.19979 1.18871
Si Si4 0.53792 0.20690 0.51284
O O_44_1 0.59785 0.19571 0.56350
O O_44_2 0.55695 0.27847 0.61009

_iza_sc_Energy_eV_TO2 = 0.033005

_iza_sc_FrameworkDensity = 19.327677

_iza_sc_avgTD10 = 817.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.6
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 38 24.196357945 4.898137116 0.217703934 0.044144439 0.266169224 0.339572033 0.043848191 0.260772946 0.457126117 0.166551605 0.999996377 0.537916305 0.206904983 0.512843868 0.200274025 0.168518556 0.103723611 0.200530326 0.291870031 0.069649330 0.357903794 0.308652630 0.345540136 0.408007257 0.101339988 0.159055405 0.213766197 0.981047001 0.476404158 0.154514541 0.693711549 0.520784889 0.199789364 1.188714217 0.195708509 0.563499880 0.278474388 0.610087978 0.033004522
# Graph Descriptor
# 164
# 4
# 0 0 0 0 
# 12
# 0 18 0
# 0 19 0
# 0 48 0
# 0 0 1
# 1 18 1
# 1 19 1
# 1 2 2
# 2 48 2
# 2 0 3
# 2 1 3
# 3 45 3
# 3 48 3