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62_3_6084979 Dupes Run TOTOPOL

Structure Data

Name

62_3_6084979

Type Code

BOF

Spacegroup

P n m a

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

20.484

UC volume (Å³)

1171.660

avg. TD₁₀

881

Lattice Parameters

7.291

13.037

12.327

90.000

Topological Data

CS and VS

CS T1	1 4 11 20 35 60 84 108 142 187 228 268 323 389 447 497
VS T1	4.5.5.6_{2}.6.6_{2}
CS T2	1 4 10 22 38 56 81 113 146 182 227 275 324 377 443 511
VS T2	4.4.5.10_{2}.6.6_{2}
CS T3	1 4 11 21 35 59 84 110 141 185 229 271 321 384 445 505
VS T3	4.5.5.6.6.10

Topological Spheres data

D_i	D_f	D_sf
4.34	3.86	1.33

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_6084979_bgbmin.cif
# energy = 0.007936
#FD = 20.48 T-atoms/1000 Angstroms^3

_cell_length_a           7.2906
_cell_length_b           13.0372
_cell_length_c           12.3269
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47982 0.13713 0.36346
O O_11_1 0.50971 0.25000 0.31102
O O_12_1 0.26253 0.11856 0.38295
O O_12_2 0.56045 0.05068 0.28147
O O_13_1 0.58883 0.13124 0.47824
Si Si2 0.09880 0.04140 0.34789
O O_23_1 0.15727 -0.07529 0.37845
O O_23_2 0.41333 0.07118 1.08803
Si Si3 0.30649 0.13251 0.99351
O O_33_1 0.37945 0.25000 0.98774

_iza_sc_Energy_eV_TO2 = 0.007936

_iza_sc_FrameworkDensity = 20.483536

_iza_sc_avgTD10 = 880.000

loop_
_iza_sc_CoordinationSequence
1 4 11 20 35 60 84 108 142 187 228 268 323 389 447 497 
1 4 11 21 35 59 84 110 141 185 229 271 321 384 445 505 
1 4 10 22 38 56 81 113 146 182 227 275 324 377 443 511

loop_
_iza_sc_VertexSymbols
4.5.5.6_{2}.6.6_{2}
4.5.5.6.6.10
4.4.5.10_{2}.6.6_{2}

#MMJT_TO_anneal_parms 31 7.290643096 13.037233263 12.326933064 0.479816192 0.137134578 0.363457519 0.098801232 0.041404212 0.347888169 0.306493128 0.132509053 0.993508482 0.509712077 0.311017361 0.262528330 0.118557844 0.382949266 0.560453788 0.050683467 0.281472885 0.588828002 0.131240774 0.478244503 0.157273267 -0.075288347 0.378450634 0.413330483 0.071181072 1.088031310 0.379446015 0.987735816 0.007936357
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 7
# 0 19 0
# 0 0 1
# 0 15 1
# 0 16 2
# 1 4 2
# 1 18 2
# 2 19 2