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131_5_29393442 Dupes Run TOTOPOL

Structure Data

Name

131_5_29393442

Type Code

ISV

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

14.734

UC volume (Å³)

4343.626

avg. TD₁₀

773

Lattice Parameters

13.034

25.569

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 50 71 96 129 167 200 234 286 348 402 452
VS T1	4.5.4.6.4.12_{7}
CS T2	1 4 12 17 30 48 72 99 128 160 199 246 295 339 396 461
VS T2	5.5.5_{2}.12_{5}.6.6
CS T3	1 4 11 20 28 41 70 105 131 154 188 240 302 358 398 443
VS T3	4.5_{2}.5.6.5.6
CS T4	1 4 11 20 28 42 74 110 132 150 195 258 309 345 385 451
VS T4	4.5_{2}.5.6.5.6
CS T5	1 4 9 18 32 50 72 97 128 167 203 236 287 351 402 448
VS T5	4.5.4.6.4.12_{4}

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_29393442_bgbmin.cif
# energy = 0.017299
#FD = 14.73 T-atoms/1000 Angstroms^3

_cell_length_a           13.0338
_cell_length_b           13.0338
_cell_length_c           25.5688
_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 0.37900 0.38358 0.18910
O O_11_1 0.35757 0.35757 0.25000
O O_11_2 0.34259 0.50000 0.17665
O O_11_3 0.50000 0.37178 0.17652
O O_12_1 0.31510 0.30427 0.15292
Si Si2 0.30792 0.25116 0.09581
O O_23_1 0.19693 0.19510 0.09056
O O_24_1 0.32047 0.33758 0.05150
O O_25_1 0.39831 0.16869 0.08949
Si Si3 0.11702 0.11695 0.06257
O O_33_1 0.12950 0.12718 0.00000
O O_33_2 0.14219 0.00000 0.08021
O O_33_3 0.00000 0.14580 0.07905
Si Si4 0.38097 0.37702 0.00000
O O_44_1 0.50000 0.33919 0.00000
O O_44_2 0.37951 0.50000 0.00000
Si Si5 0.50000 0.12026 0.06297
O O_55_1 0.50000 0.00000 0.07576
O O_55_2 0.50000 0.13596 0.00000

_iza_sc_Energy_eV_TO2 = 0.017299

_iza_sc_FrameworkDensity = 14.734223

_iza_sc_avgTD10 = 772.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 50 72 97 128 167 203 236 287 351 402 448 
1 4 12 17 30 48 72 99 128 160 199 246 295 339 396 461 
1 4 9 18 32 50 71 96 129 167 200 234 286 348 402 452 
1 4 11 20 28 41 70 105 131 154 188 240 302 358 398 443 
1 4 11 20 28 42 74 110 132 150 195 258 309 345 385 451

loop_
_iza_sc_VertexSymbols
4.5.4.6.4.12_{4}
5.5.5_{2}.12_{5}.6.6
4.5.4.6.4.12_{7}
4.5_{2}.5.6.5.6
4.5_{2}.5.6.5.6

#MMJT_TO_anneal_parms 42 13.033799306 25.568818749 0.378999432 0.383584423 0.189097706 0.307921303 0.251160360 0.095814927 0.117015551 0.116948845 0.062573070 0.380973872 0.377015476 0.120260291 0.062974218 0.357571367 0.342587649 0.176653494 0.371777186 0.176523214 0.315097171 0.304268898 0.152916581 0.196930955 0.195099098 0.090563079 0.320470929 0.337582440 0.051497402 0.398306715 0.168686138 0.089485623 0.129499650 0.127183803 0.142188701 0.080206907 0.145800151 0.079053485 0.339187395 0.379513282 0.075756564 0.135962052 0.017299092
# Graph Descriptor
# 131
# 5
# 0 0 0 14 20 
# 14
# 0 9 0
# 0 24 0
# 0 26 0
# 0 0 1
# 1 0 2
# 1 0 3
# 1 0 4
# 2 18 2
# 2 23 2
# 2 25 2
# 3 6 3
# 3 8 3
# 4 3 4
# 4 6 4