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131_5_12420856 Dupes Run TOTOPOL

Structure Data

Name

131_5_12420856

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

18.341

UC volume (Å³)

3925.670

avg. TD₁₀

812

Lattice Parameters

13.437

21.744

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 35 55 75 99 135 174 209 249 298 351 406 465
VS T1	4.8_{3}.4.8_{3}.4.8_{4}
CS T2	1 4 9 19 35 53 77 108 134 161 204 254 303 355 408 464
VS T2	4.4_{2}.6_{2}.8_{3}.6_{2}.8_{3}
CS T3	1 4 8 20 36 50 72 104 132 168 218 256 288 340 408 474
VS T3	4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
5.42	2.84	2.53

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_5_12420856_bgbmin.cif
# energy = 0.002022
#FD = 18.34 T-atoms/1000 Angstroms^3

_cell_length_a           13.4365
_cell_length_b           13.4365
_cell_length_c           21.7441
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27878 0.11386 0.06998
O O_11_1 0.24751 0.14135 0.00000
O O_11_2 0.31764 0.00000 0.07261
O O_12_1 0.18304 0.12661 0.11475
O O_13_1 0.36765 0.18701 0.09251
Si Si2 0.11641 0.21951 0.13850
O O_22_1 0.00000 0.18773 0.13953
O O_24_1 0.13214 0.31272 0.09231
O O_25_1 0.15160 0.25052 0.20712
Si Si3 0.38367 0.28062 0.13842
O O_33_1 0.50000 0.31270 0.13892
O O_34_1 0.31654 0.37320 0.11476
O O_35_1 0.34921 0.24999 0.20727
Si Si4 0.22070 0.38627 0.07007
O O_44_1 0.25200 0.35975 0.00000
O O_44_2 0.18151 0.50000 0.07322
Si Si5 0.25032 0.25032 0.25000

_iza_sc_Energy_eV_TO2 = 0.002022

_iza_sc_FrameworkDensity = 18.340702

_iza_sc_avgTD10 = 811.222

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 53 77 108 134 161 204 254 303 355 408 464 
1 4 10 20 35 55 75 99 135 174 209 249 298 351 406 465 
1 4 10 20 35 55 75 99 135 174 209 249 298 351 406 465 
1 4 9 19 35 53 77 108 134 161 204 254 303 355 408 464 
1 4 8 20 36 50 72 104 132 168 218 256 288 340 408 474

loop_
_iza_sc_VertexSymbols
4.4_{2}.6_{2}.8_{3}.6_{2}.8_{3}
4.8_{3}.4.8_{3}.4.8_{4}
4.8_{3}.4.8_{3}.4.8_{4}
4.4_{2}.6_{2}.8_{3}.6_{2}.8_{3}
4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 45 13.436548612 21.744082646 0.278781971 0.113858846 0.069976302 0.116406610 0.219513570 0.138496616 0.383671857 0.280622890 0.138422792 0.220696174 0.386268725 0.070066153 0.250320700 0.247505416 0.141351055 0.317644849 0.072611103 0.183036023 0.126608412 0.114750138 0.367645677 0.187009613 0.092505139 0.187729626 0.139525002 0.132141775 0.312720871 0.092305723 0.151598951 0.250518900 0.207120923 0.312699888 0.138920075 0.316540262 0.373200684 0.114763719 0.349206532 0.249986960 0.207266526 0.252004236 0.359754609 0.181514512 0.073222788 0.002021820
# Graph Descriptor
# 131
# 5
# 0 0 0 0 9 
# 12
# 0 18 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 25 1
# 1 0 3
# 1 0 4
# 2 26 2
# 2 0 3
# 2 0 4
# 3 18 3
# 3 24 3