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63_4_19753873 Dupes Run TOTOPOL

Structure Data

Name

63_4_19753873

Type Code

SIV

Spacegroup

C m c m

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

17.047

UC volume (Å³)

3754.283

avg. TD₁₀

742

Lattice Parameters

9.072

14.392

28.755

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 49 69 93 122 156 191 229 275 325 376 430
VS T1	4.4.4.8_{2}.8.8
CS T2	1 4 9 18 32 48 67 92 120 150 187 231 275 320 374 433
VS T2	4.4.4.8_{2}.8.8
CS T3	1 4 9 18 32 49 69 93 121 155 193 230 272 323 376 430
VS T3	4.4.4.8_{2}.8.8
CS T4	1 4 9 18 32 48 68 96 126 155 191 234 277 322 373 429
VS T4	4.4.4.8_{2}.8.8

Topological Spheres data

D_i	D_f	D_sf
5.26	3.75	2.75

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_19753873_bgbmin.cif
# energy = 0.017565
#FD = 17.05 T-atoms/1000 Angstroms^3

_cell_length_a           9.0720
_cell_length_b           14.3918
_cell_length_c           28.7547
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17649 0.00000 0.05450
O O_11_1 0.27807 0.50000 0.00000
O O_11_2 0.00000 -0.00515 0.05932
O O_12_1 0.23640 0.09130 0.08112
O O_13_1 0.25279 0.40730 0.07737
Si Si2 0.17822 0.14222 0.12817
O O_22_1 0.00000 0.13411 0.13181
O O_23_1 0.22543 0.25047 0.12537
O O_24_1 0.24633 0.59363 0.17331
Si Si3 0.17722 0.35838 0.12205
O O_33_1 0.00000 0.36621 0.11802
O O_34_1 0.23316 0.41026 0.16830
Si Si4 0.17763 0.49999 0.19640
O O_44_1 0.23107 0.49228 0.25000
O O_44_2 0.00000 0.50536 0.19453

_iza_sc_Energy_eV_TO2 = 0.017565

_iza_sc_FrameworkDensity = 17.047143

_iza_sc_avgTD10 = 741.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 68 96 126 155 191 234 277 322 373 429 
1 4 9 18 32 49 69 93 122 156 191 229 275 325 376 430 
1 4 9 18 32 49 69 93 121 155 193 230 272 323 376 430 
1 4 9 18 32 48 67 92 120 150 187 231 275 320 374 433

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 41 9.072034800 14.391803619 28.754674105 0.176490056 0.000002184 0.054504231 0.178219592 0.142216353 0.128167578 0.177224488 0.358377817 0.122046585 0.177626325 0.499987607 0.196398425 0.278073451 -0.005146761 0.059315908 0.236402461 0.091297562 0.081120640 0.252786851 0.407300066 0.077369039 0.134108010 0.131805793 0.225430843 0.250466586 0.125367757 0.246328139 0.593626525 0.173305833 0.366209517 0.118023184 0.233159302 0.410259612 0.168304554 0.231066069 0.492277827 0.505364282 0.194530950 0.017565016
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 0 1
# 0 26 2
# 1 23 1
# 1 0 2
# 1 26 3
# 2 23 2
# 2 0 3
# 3 18 3
# 3 23 3