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131_5_17547276 Dupes Run TOTOPOL

Structure Data

Name

131_5_17547276

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

33.333

UC volume (Å³)

2160.013

avg. TD₁₀

1099

Lattice Parameters

12.947

12.886

90.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 43 59 89 145 223 313 406 503 618 755 900
VS T1	4.6.4.10.4.10
CS T2	1 4 10 22 41 70 111 160 222 297 378 469 570 680 805 945
VS T2	4.8_{2}.4.11.8.8
CS T3	1 4 8 15 32 62 101 145 195 259 343 440 545 663 790 914
VS T3	4.4.4.8.4.10
CS T4	1 4 8 14 26 48 83 128 174 224 302 410 516 622 753 891
VS T4	4.4.4.8.4.10
CS T5	1 4 9 16 26 44 72 108 158 229 313 402 508 633 757 880
VS T5	4.6.4.8.4.10

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_131_5_17547276_bgbmin.cif
# energy = 0.931776
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           12.9471
_cell_length_b           12.9471
_cell_length_c           12.8858
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30265 0.38559 0.13206
O O_11_1 0.37096 0.37096 0.25000
O O_11_2 0.30787 0.34201 0.00000
O O_11_3 0.31407 0.50000 0.10394
O O_12_1 0.19261 0.38692 0.17500
Si Si2 0.10052 0.36045 0.11350
O O_22_1 0.10866 0.40459 0.00000
O O_22_2 0.00000 0.40016 0.16995
O O_23_1 0.10089 0.24668 0.10597
Si Si3 0.11010 0.13331 0.11801
O O_33_1 0.11105 0.09485 0.00000
O O_33_2 0.00000 0.09993 0.17430
O O_34_1 0.22683 0.11592 0.17641
Si Si4 0.34468 0.11919 0.11761
O O_44_1 0.31210 0.11847 0.00000
O O_44_2 0.39858 0.00000 0.13121
O O_45_1 0.41708 0.24135 0.12578
Si Si5 0.50000 0.34492 0.11805
O O_55_1 0.50000 0.50000 0.14719
O O_55_2 0.50000 0.36653 0.00000

_iza_sc_Energy_eV_TO2 = 0.931776

_iza_sc_FrameworkDensity = 33.333326

_iza_sc_avgTD10 = 1097.556

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 70 111 160 222 297 378 469 570 680 805 945 
1 4 8 15 32 62 101 145 195 259 343 440 545 663 790 914 
1 4 8 14 26 48 83 128 174 224 302 410 516 622 753 891 
1 4 9 16 26 44 72 108 158 229 313 402 508 633 757 880 
1 4 9 17 29 43 59 89 145 223 313 406 503 618 755 900

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.11.8.8
4.4.4.8.4.10
4.4.4.8.4.10
4.6.4.8.4.10
4.6.4.10.4.10

#MMJT_TO_anneal_parms 47 12.947072202 12.885779923 0.302647218 0.385593140 0.132059351 0.100518286 0.360453559 0.113500195 0.110096768 0.133308058 0.118006126 0.344675893 0.119192027 0.117608495 0.344918717 0.118046794 0.370961528 0.307873213 0.342011918 0.314068925 0.103937623 0.192608609 0.386924959 0.175004289 0.108664740 0.404593605 0.400156104 0.169954350 0.100887622 0.246683397 0.105971435 0.111049269 0.094847312 0.099932667 0.174295494 0.226834730 0.115923947 0.176410159 0.312102733 0.118467565 0.398577831 0.131213940 0.417076978 0.241350406 0.125780622 0.147194899 0.366530420 0.931775983
# Graph Descriptor
# 131
# 5
# 0 0 0 0 20 
# 15
# 0 9 0
# 0 18 0
# 0 24 0
# 0 0 1
# 1 18 1
# 1 25 1
# 1 0 2
# 2 18 2
# 2 25 2
# 2 0 3
# 3 18 3
# 3 23 3
# 3 0 4
# 4 4 4
# 4 6 4