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131_5_10905922 Dupes Run TOTOPOL

Structure Data

Name

131_5_10905922

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

15.719

UC volume (Å³)

5089.313

avg. TD₁₀

792

Lattice Parameters

15.676

20.711

90.000

Topological Data

CS and VS

CS T1	1 4 8 20 34 48 74 98 136 162 204 240 306 338 398 460
VS T1	3.3.6.6.12.12
CS T2	1 4 9 18 32 51 74 102 132 164 206 251 295 345 399 455
VS T2	3.4.6.6.8.12
CS T3	1 4 10 20 33 50 73 103 131 161 204 248 293 347 397 452
VS T3	3.6.6.8_{3}.6.12

Topological Spheres data

D_i	D_f	D_sf
7.05	5.96	2.46

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_5_10905922_bgbmin.cif
# energy = 0.004717
#FD = 15.72 T-atoms/1000 Angstroms^3

_cell_length_a           15.6757
_cell_length_b           15.6757
_cell_length_c           20.7112
_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 0.31198 0.09523 0.07319
O O_11_1 0.34401 0.11308 0.00000
O O_11_2 0.27191 0.00000 0.07797
O O_12_1 0.39216 0.10336 0.12242
O O_13_1 0.24044 0.16557 0.09325
Si Si2 0.40496 0.16359 0.18549
O O_22_1 0.50000 0.20452 0.18449
O O_23_1 0.33402 0.23927 0.18397
O O_24_1 0.39326 0.10658 0.25006
Si Si3 0.25012 0.24992 0.13851
O O_34_1 0.16581 0.26077 0.18356
O O_35_1 0.26029 0.33408 0.09315
Si Si4 0.09525 0.33679 0.18506
O O_44_1 0.00000 0.29639 0.18339
O O_45_1 0.10899 0.39735 0.12230
Si Si5 0.18944 0.40511 0.07328
O O_55_1 0.15748 0.38802 0.00000
O O_55_2 0.23028 0.50000 0.07849

_iza_sc_Energy_eV_TO2 = 0.004717

_iza_sc_FrameworkDensity = 15.719272

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 51 74 102 132 164 206 251 295 345 399 455 
1 4 10 20 33 50 73 103 131 161 204 248 293 347 397 452 
1 4 8 20 34 48 74 98 136 162 204 240 306 338 398 460 
1 4 10 20 33 50 73 103 131 161 204 248 293 347 397 452 
1 4 9 18 32 51 74 102 132 164 206 251 295 345 399 455

loop_
_iza_sc_VertexSymbols
3.4.6.6.8.12
3.6.6.8_{3}.6.12
3.3.6.6.12.12
3.6.6.8_{3}.6.12
3.4.6.6.8.12

#MMJT_TO_anneal_parms 50 15.675663837 20.711219355 0.311981001 0.095233489 0.073187348 0.404959838 0.163589537 0.185494883 0.250116121 0.249917103 0.138512906 0.095254156 0.336791231 0.185064250 0.189439983 0.405106250 0.073280932 0.344005779 0.113077375 0.271910698 0.077968302 0.392161693 0.103357019 0.122422688 0.240440208 0.165566394 0.093249817 0.204524658 0.184494726 0.334020980 0.239268476 0.183968235 0.393259360 0.106581642 0.250064397 0.165814552 0.260767616 0.183564933 0.260291153 0.334076935 0.093150689 0.296385618 0.183388446 0.108987012 0.397349365 0.122297478 0.157475048 0.388019338 0.230282700 0.078489483 0.004716601
# Graph Descriptor
# 131
# 5
# 0 0 0 0 0 
# 13
# 0 18 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 0 2
# 1 9 3
# 2 0 3
# 2 0 4
# 3 25 3
# 3 0 4
# 4 18 4
# 4 24 4