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164_3_108365 Dupes Run TOTOPOL

Structure Data

Name

164_3_108365

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

19.906

UC volume (Å³)

1808.479

avg. TD₁₀

721

Lattice Parameters

19.938

5.253

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414
VS T1	4.6_{2}.4.6_{3}.6.12

Topological Spheres data

D_i	D_f	D_sf
7.97	6.88	0.68

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_108365_bgbmin.cif
# energy = 0.429256
#FD = 19.91 T-atoms/1000 Angstroms^3

_cell_length_a           19.9379
_cell_length_b           19.9379
_cell_length_c           5.2532
_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 0.42355 0.00001 0.22553
O O_11_1 0.37176 0.00000 1.00000
O O_11_2 0.39087 0.00000 0.50000
O O_11_3 0.51761 0.03521 0.21494
O O_12_1 0.46926 0.09463 -0.14147
Si Si2 0.42326 0.13828 0.00070
O O_22_1 0.46870 0.23435 -0.02536
O O_23_1 0.39341 0.11750 0.30231
O O_23_2 0.34893 0.10838 0.81108
Si Si3 0.32119 0.09108 0.51391
O O_33_1 0.25933 0.00000 0.50000
O O_33_2 0.27738 0.13869 0.44648

_iza_sc_Energy_eV_TO2 = 0.429256

_iza_sc_FrameworkDensity = 19.906198

_iza_sc_avgTD10 = 720.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12

#MMJT_TO_anneal_parms 29 19.937889161 5.253215236 0.423547327 0.000011540 0.225533762 0.423259379 0.138283889 0.000701652 0.321186106 0.091078491 0.513914155 0.371758268 0.390870291 0.035211419 0.214942254 0.469258641 0.094626161 -0.141472632 0.234348971 -0.025355844 0.393405722 0.117496719 0.302308254 0.348930737 0.108382968 0.811083872 0.259330911 0.138691815 0.446479523 0.429255954
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 9
# 0 18 0
# 0 19 0
# 0 45 0
# 0 18 1
# 1 48 1
# 1 0 2
# 1 2 2
# 2 19 2
# 2 48 2