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164_3_106060 Dupes Run TOTOPOL

Structure Data

Name

164_3_106060

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

17.472

UC volume (Å³)

2060.432

avg. TD₁₀

721

Lattice Parameters

22.027

4.903

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
8.27	7.29	0.87

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_106060_bgbmin.cif
# energy = 0.045922
#FD = 17.47 T-atoms/1000 Angstroms^3

_cell_length_a           22.0275
_cell_length_b           22.0275
_cell_length_c           4.9034
_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 0.45798 0.04928 0.25744
O O_11_1 0.44159 0.00000 1.00000
O O_11_2 0.40587 0.00000 0.50000
O O_11_3 0.54006 0.08012 0.34192
O O_12_1 0.44311 0.11100 1.15533
Si Si2 0.38609 0.12567 1.00000
O O_22_1 0.41878 0.20939 0.95571
O O_23_1 0.35720 0.08500 0.70693
O O_23_2 0.31966 0.09733 1.19875
Si Si3 0.29336 0.07924 0.50911
O O_33_1 0.22687 0.00000 0.50000
O O_33_2 0.26952 0.13476 0.61103

_iza_sc_Energy_eV_TO2 = 0.045922

_iza_sc_FrameworkDensity = 17.472124

_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 22.027516527 4.903374980 0.457982898 0.049284382 0.257439986 0.386090005 0.125666863 0.999999278 0.293357288 0.079240023 0.509110987 0.441589322 0.405872411 0.080118339 0.341917507 0.443105497 0.111001382 1.155332669 0.209391943 0.955709284 0.357200180 0.084998043 0.706928751 0.319660781 0.097334874 1.198750911 0.226872440 0.134761998 0.611033737 0.045922223
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 9
# 0 18 0
# 0 19 0
# 0 45 0
# 0 2 1
# 1 48 1
# 1 0 2
# 1 1 2
# 2 19 2
# 2 48 2