Viewer

42_4_15513557 Dupes Run TOTOPOL

Structure Data

Name

42_4_15513557

Type Code

n/a

Spacegroup

F m m 2

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

17.465

UC volume (Å³)

2748.387

avg. TD₁₀

690

Lattice Parameters

24.770

20.767

5.343

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393
VS T1	4.6.4.6.6.12
CS T2	1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378
VS T2	4.4.4.4.12.16_{2}

Topological Spheres data

D_i	D_f	D_sf
6.66	4.99	1.35

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_42_4_15513557_bgbmin.cif
# energy = 0.429164
#FD = 17.46 T-atoms/1000 Angstroms^3

_cell_length_a           24.7703
_cell_length_b           20.7668
_cell_length_c           5.3429
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m 2'
_symmetry_Int_Tables_number 42

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11522 0.20646 0.00000
O O_11_1 0.12221 0.24299 0.26862
O O_12_1 0.16077 0.15050 -0.02006
O O_14_1 0.05540 0.17287 0.98279
Si Si2 0.22572 0.14333 0.00455
O O_22_1 0.24616 0.17679 0.26299
O O_23_1 0.25780 0.06848 0.50071
Si Si3 0.22903 0.00000 0.55501
O O_33_1 0.27729 0.00000 0.75492
Si Si4 0.00000 0.21160 0.92161
O O_44_1 0.00000 0.27109 1.12031

_iza_sc_Energy_eV_TO2 = 0.429164

_iza_sc_FrameworkDensity = 17.464921

_iza_sc_avgTD10 = 689.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393 
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393 
1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378 
1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12
4.6.4.6.6.12
4.4.4.4.12.16_{2}
4.4.4.4.12.16_{2}

#MMJT_TO_anneal_parms 31 24.770269631 20.766763429 5.342875653 0.115215494 0.206458262 0.225721722 0.143327718 0.004553495 0.229027908 0.555012782 0.211601286 0.921608188 0.122209134 0.242988554 0.268624012 0.160769746 0.150496568 -0.020063517 0.055397409 0.172868055 0.982793348 0.246157252 0.176793335 0.262989971 0.257799957 0.068478123 0.500714205 0.277288654 0.754916287 0.271093446 1.120309825 0.429163659
# Graph Descriptor
# 42
# 4
# 0 0 3 4 
# 7
# 0 16 0
# 0 0 1
# 0 2 3
# 1 21 1
# 1 9 2
# 2 8 2
# 3 6 3