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139_5_7955634 Dupes Run TOTOPOL

Structure Data

Name

139_5_7955634

Type Code

n/a

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.52

FD (T/1000 Å³)

18.833

UC volume (Å³)

5097.392

avg. TD₁₀

760

Lattice Parameters

18.483

14.921

90.000

Topological Data

CS and VS

CS T1	1 4 9 20 33 46 70 102 127 152 195 242 278 320 381 446
VS T1	3.4.8.8.8.8
CS T2	1 4 9 17 30 53 72 94 123 159 197 231 278 333 381 427
VS T2	3.4.6_{2}.8.6_{2}.8

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_139_5_7955634_bgbmin.cif
# energy = 0.523661
#FD = 18.83 T-atoms/1000 Angstroms^3

_cell_length_a           18.4828
_cell_length_b           18.4828
_cell_length_c           14.9215
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17583 0.31294 0.09458
O O_11_1 0.16759 0.26702 0.00000
O O_12_1 0.11239 0.37392 0.08918
O O_13_1 0.25326 0.36187 0.08590
O O_14_1 0.23683 0.33498 0.31075
Si Si2 0.08580 0.41735 0.00000
O O_22_1 0.00000 0.41990 0.00000
O O_22_2 0.11593 0.50000 0.00000
Si Si3 0.33724 0.33724 0.09567
O O_34_1 0.30291 0.30291 0.16220
O O_35_1 0.39488 0.39488 0.14510
Si Si4 0.30590 0.30590 0.24999
O O_45_1 0.36226 0.36226 0.29326
Si Si5 0.08358 0.08358 0.25000
O O_55_1 0.00000 0.10318 0.22620

_iza_sc_Energy_eV_TO2 = 0.523661

_iza_sc_FrameworkDensity = 18.833081

_iza_sc_avgTD10 = 759.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 53 72 94 123 159 197 231 278 333 381 427 
1 4 9 20 33 46 70 102 127 152 195 242 278 320 381 446 
1 4 9 17 30 53 72 94 123 159 197 231 278 333 381 427 
1 4 9 17 30 53 72 94 123 159 197 231 278 333 381 427 
1 4 9 20 33 46 70 102 127 152 195 242 278 320 381 446

loop_
_iza_sc_VertexSymbols
3.4.6_{2}.8.6_{2}.8
3.4.8.8.8.8
3.4.6_{2}.8.6_{2}.8
3.4.6_{2}.8.6_{2}.8
3.4.8.8.8.8

#MMJT_TO_anneal_parms 34 18.482809879 14.921547512 0.175833730 0.312938146 0.094580696 0.085800139 0.417347625 0.337241981 0.095673915 0.305902281 0.249989431 0.083578068 0.249997388 0.167594121 0.267017368 0.112393789 0.373922620 0.089184665 0.253264897 0.361865445 0.085898384 0.236825735 0.334976660 0.310752450 0.419901319 0.115925385 0.302909650 0.162202210 0.394875165 0.145100829 0.362262718 0.293255738 0.103183253 0.226197708 0.523661053
# Graph Descriptor
# 139
# 5
# 0 12 16 16 16 
# 10
# 0 27 0
# 0 0 1
# 0 0 2
# 0 22 3
# 1 8 1
# 1 13 1
# 2 0 3
# 2 22 4
# 3 22 4
# 4 4 4