Viewer

119_4_545601 Dupes Run TOTOPOL

Structure Data

Name

119_4_545601

Type Code

DFT

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

20.527

UC volume (Å³)

3117.788

avg. TD₁₀

841

Lattice Parameters

14.611

14.604

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482
VS T1	4.4.6_{2}.8_{3}.6_{2}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
4.69	3.74	1.39

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_4_545601_bgbmin.cif
# energy = 0.228151
#FD = 20.53 T-atoms/1000 Angstroms^3

_cell_length_a           14.6111
_cell_length_b           14.6111
_cell_length_c           14.6043
_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 0.25537 0.10089 0.00000
O O_11_1 0.24047 0.00000 0.04751
O O_11_2 0.17284 0.17284 0.00000
O O_12_1 0.35735 0.14258 0.00007
O O_13_1 0.24928 0.08903 -0.10938
Si Si2 0.24461 0.39904 0.00000
O O_22_1 0.25951 0.50000 0.04748
O O_22_2 0.32715 0.32715 0.00000
O O_24_1 0.41094 0.25075 0.10936
Si Si3 0.10251 0.24891 0.21912
O O_33_1 0.00000 0.25196 0.26402
O O_33_2 0.16140 0.33860 0.25000
O O_34_1 0.15570 0.15577 0.25005
Si Si4 0.39742 0.25115 0.21907
O O_44_1 0.50000 0.24811 0.26394
O O_44_2 0.33855 0.16145 0.25000

_iza_sc_Energy_eV_TO2 = 0.228151

_iza_sc_FrameworkDensity = 20.527430

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 38 14.611091358 14.604278022 0.255366766 0.100894322 0.000000031 0.244609421 0.399041354 0.000000011 0.102505247 0.248911208 0.219117012 0.397418924 0.251151441 0.219072185 0.240469294 0.047512496 0.172842740 0.357349196 0.142576237 0.000074782 0.249283017 0.089034466 -0.109384289 0.259509153 0.047478724 0.327152056 0.410940164 0.250749310 0.109355867 0.251956569 0.264023459 0.338600759 0.155699545 0.155772523 0.250053133 0.248114377 0.263938607 0.161454741 0.228150693
# Graph Descriptor
# 119
# 4
# 0 0 0 0 
# 12
# 0 13 0
# 0 17 0
# 0 17 1
# 0 17 2
# 1 14 1
# 1 17 1
# 1 17 3
# 2 15 2
# 2 26 2
# 2 26 3
# 3 16 3
# 3 26 3