Viewer

131_4_235608 Dupes Run TOTOPOL

Structure Data

Name

131_4_235608

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

20.524

UC volume (Å³)

2728.478

avg. TD₁₀

897

Lattice Parameters

13.948

14.025

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 26 46 72 101 137 187 245 298 349 414 497 583
VS T1	4.4.4.6.4.8
CS T2	1 4 11 24 40 60 94 136 169 206 264 332 397 456 522 608
VS T2	4.10_{2}.6.6.6.6
CS T3	1 4 10 19 33 56 81 115 164 214 254 306 382 457 526 595
VS T3	4.6.4.6.8_{2}.12

Topological Spheres data

D_i	D_f	D_sf
7.22	1.06	1.03

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_4_235608_bgbmin.cif
# energy = 0.073656
#FD = 20.52 T-atoms/1000 Angstroms^3

_cell_length_a           13.9478
_cell_length_b           13.9478
_cell_length_c           14.0252
_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 0.10232 0.10875 0.13528
O O_11_1 0.10720 0.10720 0.25000
O O_11_2 0.10630 0.00000 0.09711
O O_11_3 0.00000 0.15654 0.10288
O O_12_1 0.19699 0.16576 0.09448
Si Si2 0.23583 0.26664 0.13567
O O_22_1 0.25121 0.25121 0.25000
O O_23_1 0.33756 0.30191 0.09456
O O_24_1 0.15909 0.34768 0.09962
Si Si3 0.39154 0.39864 0.13530
O O_33_1 0.39386 0.39386 0.25000
O O_33_2 0.34124 0.50000 0.10324
O O_33_3 0.50000 0.39756 0.09669
Si Si4 0.10951 0.38431 0.00000
O O_44_1 0.00000 0.34733 0.00000
O O_44_2 0.10914 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.073656

_iza_sc_FrameworkDensity = 20.524238

_iza_sc_avgTD10 = 896.429

loop_
_iza_sc_CoordinationSequence
1 4 8 14 26 46 72 101 137 187 245 298 349 414 497 583 
1 4 10 19 33 56 81 115 164 214 254 306 382 457 526 595 
1 4 8 14 26 46 72 101 137 187 245 298 349 414 497 583 
1 4 11 24 40 60 94 136 169 206 264 332 397 456 522 608

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.8
4.6.4.6.8_{2}.12
4.4.4.6.4.8
4.10_{2}.6.6.6.6

#MMJT_TO_anneal_parms 35 13.947786371 14.025243231 0.102317797 0.108748101 0.135276916 0.235834959 0.266638077 0.135670594 0.391543687 0.398644242 0.135300533 0.109510939 0.384313741 0.107196689 0.106297743 0.097109945 0.156541545 0.102880279 0.196987588 0.165764690 0.094481754 0.251210930 0.337564836 0.301911587 0.094557568 0.159092658 0.347680730 0.099618159 0.393864911 0.341236065 0.103236847 0.397560308 0.096694821 0.347331753 0.109135108 0.073655585
# Graph Descriptor
# 131
# 4
# 0 0 0 14 
# 12
# 0 9 0
# 0 23 0
# 0 25 0
# 0 0 1
# 1 9 1
# 1 0 2
# 1 0 3
# 2 9 2
# 2 24 2
# 2 26 2
# 3 5 3
# 3 8 3