Viewer

59_5_25459167 Dupes Run TOTOPOL

Structure Data

Name

59_5_25459167

Type Code

n/a

Spacegroup

P m m n:1

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

25.216

UC volume (Å³)

1586.272

avg. TD₁₀

1007

Lattice Parameters

19.756

7.807

10.285

90.000

Topological Data

CS and VS

CS T1	1 4 11 25 45 67 92 127 168 210 260 321 384 444 515 594
VS T1	4.6_{2}.6.6_{2}.6_{2}.8_{3}
CS T2	1 4 11 22 39 64 93 127 168 211 259 314 374 441 508 583
VS T2	4.5.5.6_{2}.6.8_{2}
CS T3	1 4 10 22 40 63 92 127 167 210 258 317 381 442 514 594
VS T3	4.5.4.6.6_{2}.8
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 12 25 42 66 94 128 168 214 266 316 375 445 516 592
VS T5	5.6.6.6_{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 1.014

data_59_5_25459167_bgbmin.cif
# energy = 0.465801
#FD = 25.22 T-atoms/1000 Angstroms^3

_cell_length_a           19.7558
_cell_length_b           7.8066
_cell_length_c           10.2854
_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 0.31770 0.17972 0.00003
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.32455 0.00000 0.07569
O O_12_1 0.31876 0.16589 -0.15667
O O_13_1 0.12493 0.18337 0.01622
Si Si2 0.19763 0.20316 0.27645
O O_22_1 0.18087 0.00000 0.24014
O O_24_1 0.28598 0.21903 0.29428
O O_25_1 0.35569 0.23477 0.60523
Si Si3 0.06312 0.30355 0.00000
O O_33_1 0.06754 0.50000 0.06226
O O_33_2 0.00000 0.19491 0.04521
O O_34_1 0.42246 0.19766 0.15920
Si Si4 0.36614 0.30421 0.25415
O O_44_1 0.35491 0.50000 0.20305
O O_45_1 0.40773 0.32438 0.38509
Si Si5 0.41929 0.19483 0.49999
O O_55_1 0.41043 0.00000 0.44600
O O_55_2 0.50000 0.21876 0.55217

_iza_sc_Energy_eV_TO2 = 0.465801

_iza_sc_FrameworkDensity = 25.216208

_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 19.755769071 7.806643212 10.285417811 0.317695359 0.179716103 0.000034421 0.197632619 0.203157298 0.276454428 0.063115291 0.303552144 0.000001842 0.366144712 0.304206093 0.254151378 0.419292865 0.194832058 0.499987084 0.324548948 0.075686616 0.318764586 0.165888748 -0.156668608 0.124925859 0.183370721 0.016223860 0.180871006 0.240139224 0.285982145 0.219028609 0.294284192 0.355692630 0.234767048 0.605228972 0.067540669 0.062262993 0.194908547 0.045210287 0.422456753 0.197663222 0.159197138 0.354908768 0.203047096 0.407731887 0.324378834 0.385086122 0.410427797 0.445996645 0.218762857 0.552166732 0.465801126
# 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 14 4
# 2 24 2
# 2 25 2
# 2 13 3
# 3 24 3
# 3 0 4
# 4 23 4
# 4 26 4