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62_3_6087649 Dupes Run TOTOPOL

Structure Data

Name

62_3_6087649

Type Code

BOF

Spacegroup

P n m a

Energy (eV/TO₂)

0.33

FD (T/1000 Å³)

27.367

UC volume (Å³)

876.984

avg. TD₁₀

881

Lattice Parameters

7.463

13.552

8.672

90.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_6087649_bgbmin.cif
# energy = 0.329077
#FD = 27.37 T-atoms/1000 Angstroms^3

_cell_length_a           7.4626
_cell_length_b           13.5515
_cell_length_c           8.6719
_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 0.48131 0.14364 1.00000
O O_11_1 0.43773 0.25000 0.94405
O O_12_1 0.28810 0.09214 0.04846
O O_12_2 0.08890 0.14415 0.32881
O O_13_1 0.13881 0.10098 0.59980
Si Si2 0.10665 0.08040 0.16337
O O_23_1 0.41970 0.03777 0.69590
O O_23_2 -0.06476 0.11798 0.06729
Si Si3 0.34604 0.13196 0.59930
O O_33_1 0.37462 0.25000 0.65538

_iza_sc_Energy_eV_TO2 = 0.329077

_iza_sc_FrameworkDensity = 27.366657

_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 7.462605499 13.551473642 8.671864554 0.481311881 0.143635024 0.999996711 0.106652421 0.080403972 0.163373176 0.346042890 0.131955474 0.599304730 0.437734896 0.944047266 0.288098744 0.092140700 0.048456923 0.088899153 0.144145644 0.328809353 0.138811524 0.100981828 0.599803245 0.419704432 0.037767755 0.695897690 -0.064757387 0.117980085 0.067292187 0.374621429 0.655381602 0.329076688
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 7
# 0 19 0
# 0 1 1
# 0 16 1
# 0 16 2
# 1 4 2
# 1 17 2
# 2 19 2