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138_3_40398475 Dupes Run TOTOPOL

Structure Data

Name

138_3_40398475

Type Code

AWW

Spacegroup

138

P 42/n c m:1

Energy (eV/TO₂)

0.83

FD (T/1000 Å³)

21.048

UC volume (Å³)

2280.505

avg. TD₁₀

773

Lattice Parameters

12.671

14.204

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 50 72 98 128 162 200 241 285 333 386 444
VS T1	4.4.6.6.6.8
CS T2	1 4 9 17 30 50 74 97 123 158 198 237 281 336 394 447
VS T2	4.4.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_138_3_40398475_bgbmin.cif
# energy = 0.830365
#FD = 21.05 T-atoms/1000 Angstroms^3

_cell_length_a           12.6708
_cell_length_b           12.6708
_cell_length_c           14.2044
_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 0.14321 0.19428 0.15004
O O_11_1 0.18349 0.18349 0.25000
O O_11_2 0.21747 0.28253 0.09722
O O_12_1 0.06917 0.16122 0.38193
O O_13_1 0.03449 0.24018 0.19565
Si Si2 0.00001 0.16820 0.97844
O O_22_1 0.08474 0.08867 0.51240
O O_23_1 -0.06082 0.22708 1.06649
Si Si3 0.08920 0.23854 0.67920
O O_33_1 0.14475 0.14475 0.75000
O O_33_2 0.14700 0.35300 0.69903

_iza_sc_Energy_eV_TO2 = 0.830365

_iza_sc_FrameworkDensity = 21.047810

_iza_sc_avgTD10 = 772.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 72 98 128 162 200 241 285 333 386 444 
1 4 9 17 30 50 74 97 123 158 198 237 281 336 394 447 
1 4 10 20 33 50 72 98 128 162 200 241 285 333 386 444

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.8
4.4.4.6.6.6
4.4.6.6.6.8

#MMJT_TO_anneal_parms 29 12.670840770 14.204418556 0.143209823 0.194284982 0.150038995 0.000014912 0.168196929 0.978437901 0.089195073 0.238536675 0.679200205 0.183493854 0.282527049 0.097216038 0.069169343 0.161221579 0.381933340 0.034490618 0.240179582 0.195651590 0.084735381 0.088667263 0.512396233 -0.060819053 0.227084287 1.066490874 0.144745633 0.353002752 0.699026793 0.830365116
# Graph Descriptor
# 138
# 3
# 0 0 0 
# 8
# 0 13 0
# 0 31 0
# 0 20 1
# 0 30 2
# 1 21 1
# 1 29 2
# 2 14 2
# 2 31 2