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51_4_3408993 Dupes Run TOTOPOL

Structure Data

Name

51_4_3408993

Type Code

n/a

Spacegroup

P m m a

Energy (eV/TO₂)

0.80

FD (T/1000 Å³)

33.304

UC volume (Å³)

960.861

avg. TD₁₀

1048

Lattice Parameters

24.184

12.069

3.292

90.000

Topological Data

CS and VS

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

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_3408993_bgbmin.cif
# energy = 0.804110
#FD = 33.30 T-atoms/1000 Angstroms^3

_cell_length_a           24.1842
_cell_length_b           12.0693
_cell_length_c           3.2919
_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 0.18668 0.34270 0.53358
O O_11_1 0.16329 0.37411 0.03613
O O_11_2 0.25000 0.38394 0.55127
O O_12_1 0.19002 0.21319 0.47029
Si Si2 0.18880 0.11299 0.16549
O O_22_1 0.18795 0.00000 0.41078
O O_22_2 0.25000 0.10898 -0.06258
O O_23_1 0.12547 0.11285 -0.06553
Si Si3 0.06414 0.12147 0.20689
O O_33_1 0.00000 0.12487 1.00000
O O_33_2 0.06325 0.00000 0.45037
O O_34_1 0.07625 0.25046 0.43117
Si Si4 0.04971 0.37217 0.25520
O O_44_1 0.00000 0.33795 1.00000
O O_44_2 0.00000 0.40009 0.50000
O O_44_3 0.07799 0.50000 0.20326

_iza_sc_Energy_eV_TO2 = 0.804110

_iza_sc_FrameworkDensity = 33.303503

_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 24.184163397 12.069285949 3.291905915 0.186679728 0.342703568 0.533581171 0.188798074 0.112989089 0.165487408 0.064143980 0.121473002 0.206890401 0.049712743 0.372165292 0.255202723 0.163289966 0.374112568 0.036125720 0.383943659 0.551268631 0.190023443 0.213190163 0.470291508 0.187947561 0.410775243 0.108982244 -0.062579461 0.125473602 0.112848532 -0.065529505 0.124865648 0.063251354 0.450369648 0.076251456 0.250463152 0.431169897 0.337953992 0.400085248 0.077989068 0.203257971 0.804109897
# 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 0 2
# 2 9 2
# 2 18 2
# 2 0 3
# 3 9 3
# 3 10 3
# 3 21 3