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131_5_26428706 Dupes Run TOTOPOL

Structure Data

Name

131_5_26428706

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.75

FD (T/1000 Å³)

27.125

UC volume (Å³)

2359.459

avg. TD₁₀

886

Lattice Parameters

12.155

15.969

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 34 56 80 110 153 202 248 302 369 438 506 580
VS T1	4.4.4.11_{2}.10.10
CS T2	1 4 8 14 25 42 67 104 154 207 253 303 371 451 528 600
VS T2	4.4.4.8.4.12_{2}
CS T3	1 4 9 16 28 51 85 122 154 183 228 300 378 442 509 599
VS T3	4.6.4.6.4.10
CS T4	1 4 9 16 26 45 77 114 150 193 250 314 376 438 514 610
VS T4	4.4.4.11.6.8
CS T5	1 4 9 17 30 51 80 113 148 188 237 299 365 434 510 593
VS T5	4.6.4.10.4.11

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_26428706_bgbmin.cif
# energy = 0.752250
#FD = 27.12 T-atoms/1000 Angstroms^3

_cell_length_a           12.1555
_cell_length_b           12.1555
_cell_length_c           15.9686
_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 0.12280 0.13806 0.10617
O O_11_1 0.12307 0.16518 0.00000
O O_11_2 0.15989 0.00000 0.12677
O O_11_3 0.00000 0.11658 0.12101
O O_12_1 0.25281 0.12926 0.32189
Si Si2 0.36656 0.10799 0.25000
O O_22_1 0.34920 0.00000 0.19529
O O_22_2 0.50000 0.10470 0.28915
O O_23_1 0.38342 0.19881 0.19524
Si Si3 0.37808 0.26769 0.12209
O O_33_1 0.50000 0.29317 0.08234
O O_34_1 0.31518 0.36604 0.16258
O O_35_1 0.31264 0.19020 0.07209
Si Si4 0.38130 0.38130 0.25000
O O_44_1 0.37513 0.50000 0.27298
Si Si5 0.36408 0.11633 0.00000
O O_55_1 0.50000 0.10820 0.00000
O O_55_2 0.30607 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.752250

_iza_sc_FrameworkDensity = 27.124854

_iza_sc_avgTD10 = 885.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 42 67 104 154 207 253 303 371 451 528 600 
1 4 9 16 26 45 77 114 150 193 250 314 376 438 514 610 
1 4 9 17 30 51 80 113 148 188 237 299 365 434 510 593 
1 4 9 18 34 56 80 110 153 202 248 302 369 438 506 580 
1 4 9 16 28 51 85 122 154 183 228 300 378 442 509 599

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.12_{2}
4.4.4.11.6.8
4.6.4.10.4.11
4.4.4.11_{2}.10.10
4.6.4.6.4.10

#MMJT_TO_anneal_parms 42 12.155517756 15.968555607 0.122803408 0.138058736 0.106166013 0.366555544 0.107985993 0.249997081 0.378084165 0.267691528 0.122093189 0.381295349 0.364082491 0.116330796 0.123071684 0.165184002 0.159891619 0.126767587 0.116576777 0.121005530 0.252806063 0.129262410 0.321888742 0.349202878 0.195287839 0.104698892 0.289146954 0.383418491 0.198814712 0.195241762 0.293168242 0.082336123 0.315182810 0.366044176 0.162583540 0.312641842 0.190203792 0.072092897 0.375134875 0.272981106 0.108196953 0.306072326 0.752250018
# Graph Descriptor
# 131
# 5
# 0 0 0 9 14 
# 13
# 0 18 0
# 0 23 0
# 0 25 0
# 0 9 1
# 1 23 1
# 1 26 1
# 1 0 2
# 2 26 2
# 2 0 3
# 2 0 4
# 3 20 3
# 4 6 4
# 4 7 4