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138_3_55935788 Dupes Run TOTOPOL

Structure Data

Name

138_3_55935788

Type Code

n/a

Spacegroup

138

P 42/n c m:1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.009

UC volume (Å³)

2116.522

avg. TD₁₀

812

Lattice Parameters

9.822

21.941

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 8 20 36 50 72 104 132 168 218 256 288 340 408 474
VS T2	4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}
CS T3	1 4 9 19 35 53 77 108 134 161 204 254 303 355 408 464
VS T3	4.4_{2}.6_{2}.8_{3}.6_{2}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
5.44	3.48	3.26

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_138_3_55935788_bgbmin.cif
# energy = 0.013390
#FD = 17.01 T-atoms/1000 Angstroms^3

_cell_length_a           9.8216
_cell_length_b           9.8216
_cell_length_c           21.9411
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n c m:1'
_symmetry_Int_Tables_number 138

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12745 0.14088 0.32032
O O_11_1 0.09968 0.09968 0.25000
O O_11_2 0.24289 0.25711 0.32298
O O_12_1 -0.00956 0.17889 0.64119
O O_12_2 0.01178 0.19991 0.84964
Si Si2 0.13402 0.13402 0.88926
O O_22_1 0.26324 0.23676 0.89007
O O_23_1 0.08115 0.10914 0.95818
Si Si3 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.013390

_iza_sc_FrameworkDensity = 17.008868

_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 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_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 22 9.821643653 21.941117655 0.127448387 0.140879189 0.320323624 0.134015634 0.134016428 0.889260334 0.099679319 0.257113169 0.322979894 -0.009560357 0.178885863 0.641189016 0.011784564 0.199907883 0.849639310 0.236760908 0.890066832 0.081146267 0.109135421 0.958181013 0.013390363
# Graph Descriptor
# 138
# 3
# 0 0 8 
# 6
# 0 13 0
# 0 31 0
# 0 26 1
# 0 30 1
# 1 31 1
# 1 14 2