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229_5_205978 Dupes Run TOTOPOL

Structure Data

Name

229_5_205978

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

22.406

UC volume (Å³)

21422.876

avg. TD₁₀

930

Lattice Parameters

27.773

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 42 69 102 142 188 238 296 366 440 517 609 707
VS T1	4.8_{2}.4.8_{3}.6.8
CS T2	1 4 8 15 30 51 72 95 127 171 227 289 348 412 493 585
VS T2	4.4.4.8.4.8
CS T3	1 4 10 20 33 51 76 107 144 184 228 284 353 431 518 609
VS T3	4.6.4.8.8.8
CS T4	1 4 9 19 37 57 79 113 157 204 259 322 379 436 516 620
VS T4	4.6.4.6.4.8_{2}
CS T5	1 4 10 20 35 58 87 119 156 198 246 303 371 451 541 638
VS T5	4.6.4.6.6.8

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_229_5_205978_bgbmin.cif
# energy = 0.937147
#FD = 22.41 T-atoms/1000 Angstroms^3

_cell_length_a           27.7732
_cell_length_b           27.7732
_cell_length_c           27.7732
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m -3 m'
_symmetry_Int_Tables_number 229

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45230 0.30317 0.04769
O O_11_1 0.45477 0.25000 0.04523
O O_11_2 0.45752 0.33016 0.00000
O O_11_3 0.41620 0.19959 0.00000
O O_12_1 0.40371 0.32438 0.06002
Si Si2 0.42687 0.37055 0.07313
O O_22_1 0.43279 0.11879 0.00000
O O_22_2 0.41439 0.41439 0.04482
O O_23_1 0.42775 0.36456 0.13306
Si Si3 0.31657 0.16272 0.05616
O O_33_1 0.31588 0.16003 0.00000
O O_34_1 0.31457 0.21893 0.06984
O O_35_1 0.26602 0.13825 0.07273
Si Si4 0.34845 0.26484 0.06286
O O_44_1 0.39163 0.25000 0.10837
O O_44_2 0.35883 0.26713 0.00000
O O_44_3 0.31146 0.31146 0.07700
Si Si5 0.21001 0.12959 0.05515
O O_55_1 0.21013 0.11068 0.00000
O O_55_2 0.17980 0.17980 0.05852
O O_55_3 0.18527 0.08910 0.08910

_iza_sc_Energy_eV_TO2 = 0.937147

_iza_sc_FrameworkDensity = 22.405852

_iza_sc_avgTD10 = 929.200

loop_
_iza_sc_CoordinationSequence
1 4 8 15 30 51 72 95 127 171 227 289 348 412 493 585 
1 4 10 20 33 51 76 107 144 184 228 284 353 431 518 609 
1 4 9 19 37 57 79 113 157 204 259 322 379 436 516 620 
1 4 10 22 42 69 102 142 188 238 296 366 440 517 609 707 
1 4 10 20 35 58 87 119 156 198 246 303 371 451 541 638

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8
4.6.4.8.8.8
4.6.4.6.4.8_{2}
4.8_{2}.4.8_{3}.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 50 27.773242663 0.452300636 0.303171411 0.047689157 0.426868081 0.370545242 0.073131325 0.316571497 0.162718135 0.056159070 0.348454361 0.264839056 0.062862293 0.210005915 0.129593544 0.055146608 0.045228279 0.457521761 0.330162867 0.416198936 0.199590369 0.403710695 0.324376575 0.060019501 0.432787280 0.118792001 0.414388429 0.044822662 0.427745636 0.364557133 0.133060248 0.315884200 0.160030111 0.314565214 0.218931681 0.069840374 0.266018755 0.138248947 0.072729443 0.108368293 0.358825594 0.267130622 0.311455591 0.077000296 0.210130661 0.110680743 0.179795510 0.058522431 0.185270473 0.089095588 0.937146751
# Graph Descriptor
# 229
# 5
# 0 0 0 0 0 
# 16
# 0 48 0
# 0 53 0
# 0 57 0
# 0 0 1
# 1 57 1
# 1 76 1
# 1 48 2
# 2 53 2
# 2 0 3
# 2 0 4
# 3 48 3
# 3 53 3
# 3 76 3
# 4 53 4
# 4 76 4
# 4 84 4