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131_5_11147666 Dupes Run TOTOPOL

Structure Data

Name

131_5_11147666

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.95

FD (T/1000 Å³)

25.952

UC volume (Å³)

3082.637

avg. TD₁₀

874

Lattice Parameters

13.985

15.762

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 37 53 81 117 146 180 228 273 317 379 449 510
VS T1	4.4.6.6_{2}.6_{2}.8
CS T2	1 4 10 20 36 58 80 106 145 186 223 272 329 379 435 506
VS T2	4.4.6.8_{3}.8_{2}.8_{4}
CS T3	1 4 9 18 33 56 86 112 136 178 234 280 320 378 448 506
VS T3	4.4.4.8_{4}.6.6

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_11147666_bgbmin.cif
# energy = 0.951414
#FD = 25.95 T-atoms/1000 Angstroms^3

_cell_length_a           13.9846
_cell_length_b           13.9846
_cell_length_c           15.7624
_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 0.25612 0.12399 0.10136
O O_11_1 0.29222 0.13993 0.00000
O O_11_2 0.25160 0.00000 0.11850
O O_12_1 0.14479 0.16224 0.10136
O O_13_1 0.20474 0.30656 0.32552
Si Si2 0.10806 0.27420 0.10909
O O_22_1 0.00000 0.29233 0.07591
O O_24_1 0.19159 0.34763 0.08261
O O_25_1 0.30346 0.09059 0.29801
Si Si3 0.26656 0.37755 0.25000
O O_33_1 0.27799 0.50000 0.24474
O O_34_1 0.34788 0.36333 0.32865
O O_35_1 0.41040 0.17757 0.19962
Si Si4 0.30319 0.38481 0.08759
O O_44_1 0.35539 0.35046 0.00000
O O_44_2 0.30150 0.50000 0.08477
Si Si5 0.40532 0.08473 0.24969
O O_55_1 0.41135 0.00000 0.18410
O O_55_2 0.50000 0.08938 0.31121

_iza_sc_Energy_eV_TO2 = 0.951414

_iza_sc_FrameworkDensity = 25.951903

_iza_sc_avgTD10 = 872.600

loop_
_iza_sc_CoordinationSequence
1 4 10 22 37 53 81 117 146 180 228 273 317 379 449 510 
1 4 10 20 36 58 80 106 145 186 223 272 329 379 435 506 
1 4 10 20 36 58 80 106 145 186 223 272 329 379 435 506 
1 4 10 22 37 53 81 117 146 180 228 273 317 379 449 510 
1 4 9 18 33 56 86 112 136 178 234 280 320 378 448 506

loop_
_iza_sc_VertexSymbols
4.4.6.6_{2}.6_{2}.8
4.4.6.8_{3}.8_{2}.8_{4}
4.4.6.8_{3}.8_{2}.8_{4}
4.4.6.6_{2}.6_{2}.8
4.4.4.8_{4}.6.6

#MMJT_TO_anneal_parms 51 13.984576804 15.762391864 0.256123379 0.123987320 0.101355860 0.108060017 0.274195322 0.109094985 0.266563009 0.377548598 0.249997035 0.303191147 0.384813918 0.087590228 0.405323498 0.084726481 0.249691990 0.292223877 0.139928245 0.251596758 0.118495678 0.144790087 0.162244947 0.101356525 0.204744608 0.306561238 0.325524174 0.292333110 0.075907075 0.191590236 0.347628663 0.082607907 0.303456254 0.090590570 0.298007984 0.277991826 0.244742800 0.347881419 0.363329771 0.328646288 0.410403082 0.177565084 0.199624202 0.355391501 0.350462856 0.301495603 0.084773308 0.411349372 0.184100741 0.089376887 0.311211735 0.951413870
# Graph Descriptor
# 131
# 5
# 0 0 0 0 0 
# 14
# 0 18 0
# 0 23 0
# 0 0 1
# 0 9 2
# 1 25 1
# 1 0 3
# 1 9 4
# 2 24 2
# 2 9 3
# 2 9 4
# 3 18 3
# 3 24 3
# 4 23 4
# 4 26 4