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164_3_101435 Dupes Run TOTOPOL

Structure Data

Name

164_3_101435

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

17.183

UC volume (Å³)

2095.132

avg. TD₁₀

721

Lattice Parameters

22.077

4.964

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
7.64	7.09	0.98

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_101435_bgbmin.cif
# energy = 0.038698
#FD = 17.18 T-atoms/1000 Angstroms^3

_cell_length_a           22.0771
_cell_length_b           22.0771
_cell_length_c           4.9636
_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 0.45724 0.04796 0.26055
O O_11_1 0.44074 0.00000 1.00000
O O_11_2 0.40403 0.00000 0.50000
O O_11_3 0.53829 0.07657 0.34884
O O_12_1 0.44540 0.11215 0.16809
Si Si2 0.38057 0.12357 0.08102
O O_22_1 0.40904 0.20452 -0.00658
O O_23_1 0.33421 0.10740 0.34131
O O_23_2 0.33207 0.07078 0.84081
Si Si3 0.28546 0.07591 0.59483
O O_33_1 0.22187 0.00000 0.50000
O O_33_2 0.25612 0.12806 0.67795

_iza_sc_Energy_eV_TO2 = 0.038698

_iza_sc_FrameworkDensity = 17.182568

_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 22.077065773 4.963649481 0.457241911 0.047963400 0.260548585 0.380566097 0.123572648 0.081022264 0.285461095 0.075914664 0.594829299 0.440739820 0.404034986 0.076570369 0.348835928 0.445401447 0.112152458 0.168088599 0.204522234 -0.006575535 0.334212066 0.107404258 0.341311475 0.332071315 0.070778257 0.840808085 0.221865696 0.128060373 0.677949857 0.038698139
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 9
# 0 18 0
# 0 19 0
# 0 45 0
# 0 0 1
# 1 48 1
# 1 0 2
# 1 2 2
# 2 19 2
# 2 48 2