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131_5_11402263 Dupes Run TOTOPOL

Structure Data

Name

131_5_11402263

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

24.491

UC volume (Å³)

2939.805

avg. TD₁₀

1011

Lattice Parameters

16.609

10.657

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 37 61 92 133 176 214 259 324 403 486 571 656
VS T1	4.6.4.8.4.8_{2}
CS T2	1 4 9 18 33 55 86 125 166 211 266 323 383 466 566 657
VS T2	4.4.4.7.6.8
CS T3	1 4 10 24 46 69 95 128 170 225 291 363 440 515 584 666
VS T3	4.7.4.8_{3}.8_{2}.16
CS T4	1 4 9 18 32 52 82 122 168 213 254 306 382 469 560 664
VS T4	4.4.4.7.8.8
CS T5	1 4 10 21 38 64 95 127 168 220 279 342 410 482 568 659
VS T5	4.6.4.8_{2}.7.8_{3}

Topological Spheres data

D_i	D_f	D_sf
4.82	1.08	1.04

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_5_11402263_bgbmin.cif
# energy = 0.296141
#FD = 24.49 T-atoms/1000 Angstroms^3

_cell_length_a           16.6087
_cell_length_b           16.6087
_cell_length_c           10.6573
_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 0.13409 0.08509 0.12744
O O_11_1 0.07827 0.07827 0.25000
O O_11_2 0.08068 0.08217 0.00000
O O_11_3 0.18991 0.00000 0.12896
O O_12_1 0.17353 0.18136 0.13294
Si Si2 0.15430 0.28570 0.14179
O O_22_1 0.12394 0.31296 0.00000
O O_23_1 0.23301 0.33244 0.18426
O O_24_1 0.10061 0.32731 0.25613
Si Si3 0.26563 0.41616 0.13636
O O_33_1 0.23088 0.42498 0.00000
O O_33_2 0.24878 0.50000 0.21375
O O_35_1 0.35619 0.40237 0.13244
Si Si4 0.40493 0.09345 0.14138
O O_44_1 0.38690 0.13210 0.00000
O O_44_2 0.40774 0.00000 0.11917
O O_44_3 0.50000 0.11169 0.18747
Si Si5 0.41476 0.41476 0.25000
O O_55_1 0.40480 0.50000 0.30946

_iza_sc_Energy_eV_TO2 = 0.296141

_iza_sc_FrameworkDensity = 24.491239

_iza_sc_avgTD10 = 1010.333

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 69 95 128 170 225 291 363 440 515 584 666 
1 4 10 21 38 64 95 127 168 220 279 342 410 482 568 659 
1 4 9 18 33 55 86 125 166 211 266 323 383 466 566 657 
1 4 9 19 37 61 92 133 176 214 259 324 403 486 571 656 
1 4 9 18 32 52 82 122 168 213 254 306 382 469 560 664

loop_
_iza_sc_VertexSymbols
4.7.4.8_{3}.8_{2}.16
4.6.4.8_{2}.7.8_{3}
4.4.4.7.6.8
4.6.4.8.4.8_{2}
4.4.4.7.8.8

#MMJT_TO_anneal_parms 46 16.608735148 10.657335232 0.134089333 0.085088392 0.127435769 0.154299168 0.285703866 0.141787875 0.265628079 0.416163191 0.136361085 0.404928972 0.093453399 0.141376840 0.414762346 0.078273916 0.080680123 0.082166652 0.189911455 0.128955573 0.173526330 0.181356207 0.132939096 0.123941700 0.312962476 0.233012186 0.332439606 0.184263705 0.100607676 0.327314829 0.256130892 0.230881198 0.424981622 0.248779145 0.213749652 0.356191097 0.402370294 0.132437945 0.386896137 0.132101452 0.407735817 0.119173109 0.111685808 0.187466637 0.404797726 0.309456087 0.296141006
# Graph Descriptor
# 131
# 5
# 0 0 0 0 9 
# 14
# 0 9 0
# 0 18 0
# 0 23 0
# 0 0 1
# 1 18 1
# 1 0 2
# 1 9 3
# 2 18 2
# 2 24 2
# 2 0 4
# 3 18 3
# 3 23 3
# 3 26 3
# 4 20 4