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119_4_845248 Dupes Run TOTOPOL

Structure Data

Name

119_4_845248

Type Code

GIS

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.440

UC volume (Å³)

2919.708

avg. TD₁₀

727

Lattice Parameters

9.871

29.965

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414
VS T1	4.4.4.8_{2}.8.8

Topological Spheres data

D_i	D_f	D_sf
5.06	3.14	3.14

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_4_845248_bgbmin.cif
# energy = 0.010855
#FD = 16.44 T-atoms/1000 Angstroms^3

_cell_length_a           9.8710
_cell_length_b           9.8710
_cell_length_c           29.9652
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15400 0.15467 0.16823
O O_11_1 0.15808 0.00000 0.18629
O O_11_2 0.00000 0.19503 0.15503
O O_12_1 0.24993 0.16880 0.12498
O O_14_1 0.20830 0.25524 0.20684
Si Si2 0.34580 0.15451 0.08172
O O_22_1 0.34132 0.00000 0.06356
O O_22_2 0.50000 0.19427 0.09492
O O_23_1 0.29185 0.25534 0.04316
Si Si3 0.34100 0.34100 0.00000
O O_33_1 0.50000 0.31410 -0.00903
Si Si4 0.15909 0.34091 0.25000
O O_44_1 0.18596 0.50000 0.24098

_iza_sc_Energy_eV_TO2 = 0.010855

_iza_sc_FrameworkDensity = 16.439816

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 31 9.871048419 29.965236484 0.153996663 0.154667354 0.168234739 0.345803603 0.154507732 0.081716478 0.341004819 0.340912835 0.158082790 0.186289085 0.195033319 0.155026607 0.249928877 0.168804016 0.124976104 0.208300364 0.255243350 0.206841000 0.341322169 0.063564798 0.194273712 0.094923780 0.291854304 0.255337975 0.043156602 0.314098140 -0.009031873 0.185964583 0.240983081 0.010854973
# Graph Descriptor
# 119
# 4
# 0 0 13 14 
# 9
# 0 13 0
# 0 15 0
# 0 0 1
# 0 0 3
# 1 13 1
# 1 16 1
# 1 0 2
# 2 6 2
# 3 8 3