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63_4_38024703 Dupes Run TOTOPOL

Structure Data

Name

63_4_38024703

Type Code

MOR

Spacegroup

C m c m

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

17.280

UC volume (Å³)

2777.695

avg. TD₁₀

939

Lattice Parameters

17.683

20.744

7.572

90.000

Topological Data

CS and VS

CS T1	1 4 12 20 37 64 87 114 154 198 241 289 342 410 471 537
VS T1	5.5.5.5_{2}.5.8
CS T2	1 4 12 22 38 60 88 115 155 204 242 286 347 416 475 531
VS T2	5.5.5.5_{2}.8.12
CS T3	1 4 11 24 39 54 86 126 156 195 242 289 342 407 486 557
VS T3	4.5_{2}.5.8_{2}.5.8_{2}
CS T4	1 4 11 24 39 60 92 122 148 195 250 293 342 403 472 551
VS T4	4.5_{2}.5.8.5.8

Topological Spheres data

D_i	D_f	D_sf
7.06	6.44	1.63

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_38024703_bgbmin.cif
# energy = 0.016603
#FD = 17.28 T-atoms/1000 Angstroms^3

_cell_length_a           17.6827
_cell_length_b           20.7442
_cell_length_c           7.5725
_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 0.30419 0.07249 0.04091
O O_11_1 0.22507 0.50000 0.00000
O O_11_2 0.32295 0.07989 0.25000
O O_12_1 0.26147 0.37745 0.01454
O O_13_1 0.12019 0.41390 0.07417
Si Si2 0.30480 0.30995 0.04629
O O_22_1 0.25000 0.25000 0.00000
O O_22_2 0.33083 0.30496 0.25000
O O_24_1 0.12039 0.19295 0.07618
Si Si3 0.09145 0.37662 0.25000
O O_33_1 0.00000 0.37433 0.25000
O O_34_1 0.12444 0.30373 0.25000
Si Si4 0.09116 0.23094 0.25000
O O_44_1 0.00000 0.23324 0.25000

_iza_sc_Energy_eV_TO2 = 0.016603

_iza_sc_FrameworkDensity = 17.280428

_iza_sc_avgTD10 = 938.333

loop_
_iza_sc_CoordinationSequence
1 4 12 22 38 60 88 115 155 204 242 286 347 416 475 531 
1 4 12 20 37 64 87 114 154 198 241 289 342 410 471 537 
1 4 11 24 39 54 86 126 156 195 242 289 342 407 486 557 
1 4 11 24 39 60 92 122 148 195 250 293 342 403 472 551

loop_
_iza_sc_VertexSymbols
5.5.5.5_{2}.8.12
5.5.5.5_{2}.5.8
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8.5.8

#MMJT_TO_anneal_parms 31 17.682749947 20.744167247 7.572528727 0.304191226 0.072485579 0.040906394 0.304798675 0.309952130 0.046285013 0.091454637 0.376620248 0.091162914 0.230940682 0.225066345 0.322950001 0.079888554 0.261466042 0.377446237 0.014542337 0.120187402 0.413904898 0.074171979 0.330827883 0.304957529 0.120388885 0.192945704 0.076178945 0.374332934 0.124436641 0.303734112 0.233236337 0.016603448
# Graph Descriptor
# 63
# 4
# 0 0 10 10 
# 10
# 0 9 0
# 0 18 0
# 0 17 1
# 0 17 2
# 1 17 1
# 1 18 1
# 1 17 3
# 2 5 2
# 2 0 3
# 3 5 3