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51_4_3410789 Dupes Run TOTOPOL

Structure Data

Name

51_4_3410789

Type Code

n/a

Spacegroup

P m m a

Energy (eV/TO₂)

0.91

FD (T/1000 Å³)

33.318

UC volume (Å³)

960.452

avg. TD₁₀

1048

Lattice Parameters

24.042

12.098

3.302

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 34 56 83 122 177 237 297 373 471 568 654 760
VS T1	4.4.4.9_{4}.8_{2}.12
CS T2	1 4 9 18 35 59 92 136 179 228 303 389 464 547 664 788
VS T2	4.4.4.9_{3}.8.9
CS T3	1 4 9 18 35 60 88 120 165 222 283 353 444 548 643 744
VS T3	4.4.4.8.9.12
CS T4	1 4 9 18 34 57 86 124 178 248 321 392 479 591 702 798
VS T4	4.8.4.8.4.0

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 1.014

data_51_4_3410789_bgbmin.cif
# energy = 0.908706
#FD = 33.32 T-atoms/1000 Angstroms^3

_cell_length_a           24.0416
_cell_length_b           12.0975
_cell_length_c           3.3023
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18732 0.34880 0.78999
O O_11_1 0.16512 0.38154 0.29559
O O_11_2 0.25000 0.38927 0.78726
O O_12_1 0.19014 0.21997 0.68277
Si Si2 0.18853 0.10769 0.88305
O O_22_1 0.18862 0.00000 0.59949
O O_22_2 0.25000 0.10954 1.13149
O O_23_1 0.12444 0.11131 0.05727
Si Si3 0.06185 0.12109 0.25822
O O_33_1 0.00000 0.12424 1.00000
O O_33_2 0.05892 0.00000 0.51480
O O_34_1 0.07449 0.25104 0.47632
Si Si4 0.04925 0.37052 0.25596
O O_44_1 0.00000 0.33260 1.00000
O O_44_2 0.00000 0.40147 0.50000
O O_44_3 0.07581 0.50000 0.19145

_iza_sc_Energy_eV_TO2 = 0.908706

_iza_sc_FrameworkDensity = 33.317939

_iza_sc_avgTD10 = 1046.750

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 57 86 124 178 248 321 392 479 591 702 798 
1 4 9 18 34 56 83 122 177 237 297 373 471 568 654 760 
1 4 9 18 35 59 92 136 179 228 303 389 464 547 664 788 
1 4 9 18 35 60 88 120 165 222 283 353 444 548 643 744

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.0
4.4.4.9_{4}.8_{2}.12
4.4.4.9_{3}.8.9
4.4.4.8.9.12

#MMJT_TO_anneal_parms 40 24.041588339 12.097530405 3.302265377 0.187316626 0.348798090 0.789988260 0.188531273 0.107689603 0.883049663 0.061851928 0.121088434 0.258218559 0.049251368 0.370521156 0.255959743 0.165123655 0.381544406 0.295594691 0.389274943 0.787261744 0.190136983 0.219971869 0.682768231 0.188619727 0.599485810 0.109544957 1.131487573 0.124444557 0.111314963 0.057268201 0.124243512 0.058919961 0.514803522 0.074492901 0.251043294 0.476315245 0.332603233 0.401465267 0.075805717 0.191445540 0.908706269
# Graph Descriptor
# 51
# 4
# 0 0 0 0 
# 12
# 0 1 0
# 0 24 0
# 0 0 1
# 1 18 1
# 1 24 1
# 1 1 2
# 2 9 2
# 2 18 2
# 2 0 3
# 3 9 3
# 3 10 3
# 3 21 3