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189_5_901155 Dupes Run TOTOPOL

Structure Data

Name

189_5_901155

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

20.667

UC volume (Å³)

2903.164

avg. TD₁₀

843

Lattice Parameters

13.673

17.931

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 36 51 76 106 137 174 218 262 308 377 443 489
VS T1	4.6.4.6_{2}.6_{2}.7_{2}
CS T2	1 4 11 22 35 53 77 105 140 178 216 269 331 380 434 497
VS T2	4.6.6.6.6.8_{4}
CS T3	1 4 10 22 39 57 77 101 135 182 235 284 322 366 426 499
VS T3	4.6.4.6.6_{2}.12_{2}
CS T4	1 4 9 19 34 54 80 105 138 182 217 257 316 375 439 508
VS T4	4.7.4.7_{3}.4.8
CS T5	1 4 8 17 31 50 78 112 148 174 202 252 309 376 450 514
VS T5	3.8.4.7_{2}.4.7_{2}

Topological Spheres data

D_i	D_f	D_sf
7.61	2.40	1.35

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_5_901155_bgbmin.cif
# energy = 0.062897
#FD = 20.67 T-atoms/1000 Angstroms^3

_cell_length_a           13.6731
_cell_length_b           13.6731
_cell_length_c           17.9311
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.59577 0.19154 0.07684
O O_11_1 0.73099 0.26984 0.07827
O O_11_2 0.55931 0.11764 0.00000
O O_12_1 0.57553 0.11783 0.15177
Si Si2 0.47228 0.34732 0.22396
O O_22_1 0.39103 0.39103 0.25366
O O_23_1 0.38523 0.20973 0.20965
O O_24_1 0.56129 0.36992 0.29045
Si Si3 0.27196 0.13435 0.26507
O O_33_1 0.18644 0.18644 0.26022
O O_33_2 0.20416 0.00000 0.24155
O O_35_1 0.31763 0.14505 0.35108
Si Si4 0.55784 0.43373 0.36636
O O_44_1 0.53904 0.53904 0.34723
O O_45_1 0.45508 0.34232 0.41721
O O_45_2 0.67501 0.48217 0.41122
Si Si5 0.40835 0.20837 0.41925
O O_55_1 0.34955 0.15897 0.50000

_iza_sc_Energy_eV_TO2 = 0.062897

_iza_sc_FrameworkDensity = 20.667160

_iza_sc_avgTD10 = 841.600

loop_
_iza_sc_CoordinationSequence
1 4 8 17 31 50 78 112 148 174 202 252 309 376 450 514 
1 4 9 19 34 54 80 105 138 182 217 257 316 375 439 508 
1 4 10 22 39 57 77 101 135 182 235 284 322 366 426 499 
1 4 10 22 36 51 76 106 137 174 218 262 308 377 443 489 
1 4 11 22 35 53 77 105 140 178 216 269 331 380 434 497

loop_
_iza_sc_VertexSymbols
3.8.4.7_{2}.4.7_{2}
4.7.4.7_{3}.4.8
4.6.4.6.6_{2}.12_{2}
4.6.4.6_{2}.6_{2}.7_{2}
4.6.6.6.6.8_{4}

#MMJT_TO_anneal_parms 50 13.673100435 17.931053910 0.595765697 0.191536029 0.076837610 0.472278354 0.347321839 0.223960057 0.271957079 0.134348609 0.265069707 0.557843407 0.433725299 0.366356989 0.408347210 0.208374651 0.419247876 0.730989423 0.269835592 0.078271125 0.559311211 0.117638732 0.575528000 0.117833214 0.151773742 0.391033967 0.253655516 0.385232869 0.209730046 0.209652110 0.561288362 0.369919385 0.290446611 0.186435697 0.260219639 0.204162353 0.241545777 0.317634241 0.145051219 0.351083766 0.539039218 0.347234389 0.455083978 0.342322536 0.417208423 0.675006999 0.482174823 0.411218676 0.349546794 0.158972460 0.062896870
# Graph Descriptor
# 189
# 5
# 0 0 0 0 0 
# 13
# 0 2 0
# 0 5 0
# 0 2 1
# 1 25 1
# 1 0 2
# 1 0 3
# 2 25 2
# 2 26 2
# 2 0 4
# 3 25 3
# 3 0 4
# 3 4 4
# 4 6 4