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59_5_25449476 Dupes Run TOTOPOL

Structure Data

Name

59_5_25449476

Type Code

n/a

Spacegroup

P m m n:1

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

24.851

UC volume (Å³)

1609.595

avg. TD₁₀

1007

Lattice Parameters

19.817

7.828

10.376

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 39 64 93 127 168 211 259 314 374 441 508 583
VS T1	4.5.5.6_{2}.6.8_{2}
CS T2	1 4 11 25 45 67 92 127 168 210 260 321 384 444 515 594
VS T2	4.6_{2}.6.6_{2}.6_{2}.8_{3}
CS T3	1 4 12 25 42 66 94 128 168 214 266 316 375 445 516 592
VS T3	5.6.6.6_{2}.6.6_{2}
CS T4	1 4 12 24 40 65 95 128 165 211 264 317 379 445 516 592
VS T4	5.6.6_{2}.6_{2}.6_{2}.8_{3}
CS T5	1 4 10 22 40 63 92 127 167 210 258 317 381 442 514 594
VS T5	4.5.4.6.6_{2}.8

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_59_5_25449476_bgbmin.cif
# energy = 0.417525
#FD = 24.85 T-atoms/1000 Angstroms^3

_cell_length_a           19.8169
_cell_length_b           7.8277
_cell_length_c           10.3764
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P m m n:1'
_symmetry_Int_Tables_number 59

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31775 0.17861 0.00003
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.32519 0.00000 0.07667
O O_12_1 0.31465 0.16386 -0.15386
O O_13_1 0.37522 0.31482 -0.00865
Si Si2 0.20859 0.19580 0.26036
O O_22_1 0.19970 0.00000 0.20593
O O_24_1 0.29481 0.22711 0.28896
O O_25_1 0.14938 0.22206 0.37810
Si Si3 0.06213 0.30568 0.00000
O O_33_1 0.06767 0.50000 0.06238
O O_33_2 0.00000 0.19825 0.05081
O O_34_1 0.07164 0.30853 -0.15905
Si Si4 0.37860 0.29645 0.26501
O O_44_1 0.37696 0.50000 0.22836
O O_45_1 0.41839 0.28119 0.40093
Si Si5 0.07686 0.29332 0.45417
O O_55_1 0.08054 0.50000 0.46234
O O_55_2 0.00000 0.24078 0.39551

_iza_sc_Energy_eV_TO2 = 0.417525

_iza_sc_FrameworkDensity = 24.850848

_iza_sc_avgTD10 = 1006.400

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 64 93 127 168 211 259 314 374 441 508 583 
1 4 12 25 42 66 94 128 168 214 266 316 375 445 516 592 
1 4 10 22 40 63 92 127 167 210 258 317 381 442 514 594 
1 4 12 24 40 65 95 128 165 211 264 317 379 445 516 592 
1 4 11 25 45 67 92 127 168 210 260 321 384 444 515 594

loop_
_iza_sc_VertexSymbols
4.5.5.6_{2}.6.8_{2}
5.6.6.6_{2}.6.6_{2}
4.5.4.6.6_{2}.8
5.6.6_{2}.6_{2}.6_{2}.8_{3}
4.6_{2}.6.6_{2}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 50 19.816905189 7.827700956 10.376447996 0.317745229 0.178606029 0.000034065 0.208591861 0.195803171 0.260357067 0.062134751 0.305675388 0.000003160 0.378598869 0.296447936 0.265012622 0.076857732 0.293319893 0.454168509 0.325187235 0.076670099 0.314647782 0.163862017 -0.153861144 0.375220316 0.314823113 -0.008654102 0.199697841 0.205927165 0.294811684 0.227111646 0.288956730 0.149376607 0.222064513 0.378098562 0.067671853 0.062384442 0.198246478 0.050812511 0.071639398 0.308526372 -0.159047094 0.376955652 0.228360086 0.418389363 0.281188297 0.400926051 0.080543577 0.462339988 0.240782888 0.395507229 0.417525073
# Graph Descriptor
# 59
# 5
# 0 0 0 0 0 
# 14
# 0 13 0
# 0 23 0
# 0 13 1
# 0 13 2
# 1 23 1
# 1 0 3
# 1 0 4
# 2 24 2
# 2 25 2
# 2 13 3
# 3 24 3
# 3 14 4
# 4 24 4
# 4 25 4