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194_6_100648465 Dupes Run TOTOPOL

Structure Data

Name

194_6_100648465

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

17.866

UC volume (Å³)

8060.076

avg. TD₁₀

838

Lattice Parameters

21.826

19.538

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 18 30 47 68 98 135 180 231 282 330 381 444 501
VS T1	4.5_{2}.4.6.8_{2}.0
CS T2	1 4 9 17 28 41 59 89 135 188 239 290 342 389 425 462
VS T2	4.4.4.8.6.6
CS T3	1 4 11 21 33 50 79 114 138 172 223 282 344 396 445 508
VS T3	4.6.5.8.5.8
CS T4	1 4 10 19 35 57 80 108 144 183 212 255 322 393 466 539
VS T4	4.4.5.8.5.12
CS T5	1 4 10 19 34 54 73 99 141 193 241 290 338 387 443 498
VS T5	4.5.4.12.5.8_{2}
CS T6	1 4 9 16 31 54 76 99 130 178 226 263 308 372 451 529
VS T6	4.4.4.5.5.12

Topological Spheres data

D_i	D_f	D_sf
9.00	5.64	3.98

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100648465_bgbmin.cif
# energy = 0.202235
#FD = 17.87 T-atoms/1000 Angstroms^3

_cell_length_a           21.8255
_cell_length_b           21.8255
_cell_length_c           19.5380
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46279 0.39905 0.05398
O O_11_1 0.43304 0.43304 0.00000
O O_11_2 0.53954 0.46046 0.08195
O O_12_1 0.40634 0.35681 0.12063
O O_13_1 0.34706 0.47306 -0.00227
Si Si2 0.33971 0.29927 0.17311
O O_22_1 0.36649 0.28990 0.25000
O O_24_1 0.28383 0.32490 0.18640
O O_25_1 0.29023 0.22355 0.13354
Si Si3 0.27033 0.41247 0.02375
O O_33_1 0.22380 0.44760 0.04383
O O_34_1 0.26335 0.35720 0.07965
O O_35_1 0.36159 0.24027 0.03853
Si Si4 0.21762 0.30458 0.14040
O O_44_1 0.16474 0.32947 0.17297
O O_46_1 0.17111 0.21543 0.12421
Si Si5 0.27935 0.20665 0.05055
O O_55_1 0.24554 0.24554 0.00000
O O_55_2 0.24342 0.12171 0.03569
Si Si6 0.13749 0.13937 0.17147
O O_66_1 0.16505 0.16019 0.25000
O O_66_2 0.05199 0.10399 0.17175
O O_66_3 0.15645 0.07822 0.14496

_iza_sc_Energy_eV_TO2 = 0.202235

_iza_sc_FrameworkDensity = 17.865793

_iza_sc_avgTD10 = 837.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 35 57 80 108 144 183 212 255 322 393 466 539 
1 4 11 21 33 50 79 114 138 172 223 282 344 396 445 508 
1 4 9 16 31 54 76 99 130 178 226 263 308 372 451 529 
1 4 10 18 30 47 68 98 135 180 231 282 330 381 444 501 
1 4 10 19 34 54 73 99 141 193 241 290 338 387 443 498 
1 4 9 17 28 41 59 89 135 188 239 290 342 389 425 462

loop_
_iza_sc_VertexSymbols
4.4.5.8.5.12
4.6.5.8.5.8
4.4.4.5.5.12
4.5_{2}.4.6.8_{2}.0
4.5.4.12.5.8_{2}
4.4.4.8.6.6

#MMJT_TO_anneal_parms 59 21.825533455 19.537987712 0.462791817 0.399046295 0.053978094 0.339713705 0.299265330 0.173110385 0.270333088 0.412472475 0.023746220 0.217624282 0.304578893 0.140402645 0.279347181 0.206654659 0.050554449 0.137490494 0.139365035 0.171471501 0.433039035 0.460460830 0.081947862 0.406338672 0.356811311 0.120634290 0.347055963 0.473060316 -0.002265018 0.366486303 0.289898715 0.283830599 0.324896533 0.186396440 0.290232028 0.223552802 0.133536807 0.447597981 0.043832525 0.263346160 0.357198850 0.079648553 0.361593693 0.240269282 0.038528303 0.329474615 0.172966339 0.171113361 0.215428424 0.124210721 0.245538036 0.121712349 0.035691018 0.165051114 0.160191860 0.103986847 0.171754603 0.078224286 0.144959010 0.202234505
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 35 2
# 2 0 3
# 2 7 4
# 3 35 3
# 3 0 5
# 4 7 4
# 4 37 4
# 5 26 5
# 5 35 5
# 5 37 5