Viewer

119_4_274035 Dupes Run TOTOPOL

Structure Data

Name

119_4_274035

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.39

FD (T/1000 Å³)

26.264

UC volume (Å³)

2436.813

avg. TD₁₀

798

Lattice Parameters

13.336

13.702

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 20 30 51 93 147 191 219 249 310 400 474 514
VS T1	4.4.4.6.4.14
CS T2	1 4 8 15 30 51 73 99 137 193 257 302 323 354 431 548
VS T2	4.4.4.14_{2}.4.14_{6}
CS T3	1 4 7 9 14 25 41 66 114 183 236 253 272 341 457 557
VS T3	4.4.4.4.4.14
CS T4	1 4 10 18 26 41 72 114 154 185 218 272 343 411 463 509
VS T4	4.6.4.14_{7}.6.14

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_119_4_274035_bgbmin.cif
# energy = 0.389870
#FD = 26.26 T-atoms/1000 Angstroms^3

_cell_length_a           13.3359
_cell_length_b           13.3359
_cell_length_c           13.7018
_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 0.10316 0.12263 0.08699
O O_11_1 0.09577 0.00000 0.08882
O O_11_2 0.00000 0.18315 0.08227
O O_11_3 0.16175 0.16175 0.00000
O O_12_1 0.16985 0.16386 0.16382
Si Si2 0.12251 0.11663 0.25000
O O_22_1 0.16376 0.00000 0.26936
O O_22_2 0.00000 0.11211 0.24973
O O_23_1 0.30339 0.34542 0.15849
Si Si3 0.27916 0.39110 0.04719
O O_33_1 0.24285 0.50000 0.07087
O O_33_2 0.39013 0.39013 0.00000
O O_34_1 0.19337 0.35052 -0.03631
Si Si4 0.37994 0.11649 0.13265
O O_44_1 0.34093 0.00000 0.11316
O O_44_2 0.50000 0.10982 0.13083
O O_44_3 0.35112 0.14888 0.25000

_iza_sc_Energy_eV_TO2 = 0.389870

_iza_sc_FrameworkDensity = 26.263750

_iza_sc_avgTD10 = 797.000

loop_
_iza_sc_CoordinationSequence
1 4 7 9 14 25 41 66 114 183 236 253 272 341 457 557 
1 4 8 13 20 30 51 93 147 191 219 249 310 400 474 514 
1 4 10 18 26 41 72 114 154 185 218 272 343 411 463 509 
1 4 8 15 30 51 73 99 137 193 257 302 323 354 431 548

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.14
4.4.4.6.4.14
4.6.4.14_{7}.6.14
4.4.4.14_{2}.4.14_{6}

#MMJT_TO_anneal_parms 40 13.335909454 13.701810476 0.103156249 0.122626359 0.086993774 0.122514255 0.116631811 0.249999916 0.279156941 0.391104760 0.047192908 0.379944709 0.116487341 0.132654158 0.095766516 0.088817763 0.183145886 0.082266531 0.161749723 0.169845096 0.163857692 0.163822538 0.163761136 0.269358483 0.112114704 0.249732611 0.303391901 0.345423772 0.158486139 0.242850452 0.070870487 0.390134645 0.193374011 0.350524595 -0.036310857 0.340930239 0.113159796 0.109824270 0.130833662 0.148878621 0.389869603
# Graph Descriptor
# 119
# 4
# 0 0 0 0 
# 13
# 0 13 0
# 0 15 0
# 0 17 0
# 0 0 1
# 1 13 1
# 1 15 1
# 1 26 2
# 2 14 2
# 2 17 2
# 2 17 3
# 3 13 3
# 3 16 3
# 3 26 3