Viewer

119_4_527336 Dupes Run TOTOPOL

Structure Data

Name

119_4_527336

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

23.931

UC volume (Å³)

2674.362

avg. TD₁₀

795

Lattice Parameters

12.565

16.940

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 50 74 103 133 166 204 245 290 340 392 448
VS T1	4.4.4.6.8.8
CS T2	1 4 10 21 36 53 74 100 129 163 203 245 291 344 399 456
VS T2	4.6.4.8_{3}.6.8

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_119_4_527336_bgbmin.cif
# energy = 0.620997
#FD = 23.93 T-atoms/1000 Angstroms^3

_cell_length_a           12.5647
_cell_length_b           12.5647
_cell_length_c           16.9401
_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 0.23358 0.10532 0.00000
O O_11_1 0.29441 0.00000 0.01345
O O_11_2 0.10689 0.10689 0.00000
O O_12_1 0.30943 0.19075 0.03244
O O_13_1 0.21744 0.12279 -0.09798
Si Si2 0.39474 0.26666 0.00000
O O_22_1 0.50000 0.20549 0.01355
O O_22_2 0.39333 0.39333 0.00000
O O_24_1 0.28265 0.37746 0.09810
Si Si3 0.18786 0.13492 0.16226
O O_33_1 0.18584 0.00000 0.14370
O O_34_1 0.31415 0.18597 0.17551
O O_34_2 0.13332 0.14816 0.24984
Si Si4 0.36512 0.31236 0.16250
O O_44_1 0.50000 0.31429 0.14389

_iza_sc_Energy_eV_TO2 = 0.620997

_iza_sc_FrameworkDensity = 23.931066

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 53 74 100 129 163 203 245 291 344 399 456 
1 4 10 21 36 53 74 100 129 163 203 245 291 344 399 456 
1 4 9 18 32 50 74 103 133 166 204 245 290 340 392 448 
1 4 9 18 32 50 74 103 133 166 204 245 290 340 392 448

loop_
_iza_sc_VertexSymbols
4.6.4.8_{3}.6.8
4.6.4.8_{3}.6.8
4.4.4.6.8.8
4.4.4.6.8.8

#MMJT_TO_anneal_parms 39 12.564673499 16.940082564 0.233584729 0.105319078 0.000000004 0.394737539 0.266655344 0.000000034 0.187858646 0.134923821 0.162263358 0.365123564 0.312360775 0.162500611 0.294409484 0.013453891 0.106890501 0.309428410 0.190752336 0.032437446 0.217441435 0.122788937 -0.097983312 0.205491540 0.013552067 0.393331762 0.282648391 0.377456358 0.098098820 0.185837857 0.143702504 0.314150732 0.185970932 0.175508871 0.133323466 0.148161209 0.249840639 0.314288007 0.143886467 0.620997131
# Graph Descriptor
# 119
# 4
# 0 0 0 0 
# 11
# 0 13 0
# 0 17 0
# 0 0 1
# 0 17 2
# 1 16 1
# 1 17 1
# 1 17 3
# 2 13 2
# 2 0 3
# 2 26 3
# 3 16 3